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/home/rof/clone/src/xcfun/src/functionals
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Preprocessing /home/rof/clone/src/amfi/relscf.F...
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-----------
CommentScanner: /home/rof/clone/src/amfi/relscf.F:3895
input=[
@V  VERSION]
brief=[line=-1
(null)]
docs=[line=-1
(null)]
inbody=[line=-1
@V  VERSION ]
===========
Preprocessing /home/rof/clone/src/amfi/relscf_crelop.h...
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Preprocessing /home/rof/clone/src/aoosoc/atomic_oo_order_so_correction.F90...
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Preprocessing /home/rof/clone/src/aoosoc/atomic_oo_order_so_correction_utils.F90...
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-----------
CommentScanner: /home/rof/clone/src/aoosoc/atomic_oo_order_so_correction_utils.F90:182
input=[
 read the F1 Fock matrix in AO basis from file]
brief=[line=-1
(null)]
docs=[line=-1
(null)]
inbody=[line=-1
 read the F1 Fock matrix in AO basis from file ]
===========
-----------
CommentScanner: /home/rof/clone/src/aoosoc/atomic_oo_order_so_correction_utils.F90:188
input=[
 read from DFFCKT (full Fock matrix): ok if FOC not for AOC!]
brief=[line=-1
(null)]
docs=[line=-1
(null)]
inbody=[line=-1
 read the F1 Fock matrix in AO basis from file 

 read from DFFCKT (full Fock matrix): ok if FOC not for AOC! ]
===========
-----------
CommentScanner: /home/rof/clone/src/aoosoc/atomic_oo_order_so_correction_utils.F90:190
input=[
 read the F1+F2 Fock matrix in AO basis from file]
brief=[line=-1
(null)]
docs=[line=-1
(null)]
inbody=[line=-1
 read the F1 Fock matrix in AO basis from file 

 read from DFFCKT (full Fock matrix): ok if FOC not for AOC! 

 read the F1+F2 Fock matrix in AO basis from file ]
===========
-----------
CommentScanner: /home/rof/clone/src/aoosoc/atomic_oo_order_so_correction_utils.F90:196
input=[
 subtract F1 from full Fock matrix to get F2]
brief=[line=-1
(null)]
docs=[line=-1
(null)]
inbody=[line=-1
 read the F1 Fock matrix in AO basis from file 

 read from DFFCKT (full Fock matrix): ok if FOC not for AOC! 

 read the F1+F2 Fock matrix in AO basis from file 

 subtract F1 from full Fock matrix to get F2 ]
===========
-----------
CommentScanner: /home/rof/clone/src/aoosoc/atomic_oo_order_so_correction_utils.F90:365
input=[
 quaternion(0)]
brief=[line=-1
(null)]
docs=[line=-1
(null)]
inbody=[line=-1
 quaternion(0) ]
===========
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CommentScanner: /home/rof/clone/src/aoosoc/atomic_oo_order_so_correction_utils.F90:370
input=[
 quaternion(i)]
brief=[line=-1
(null)]
docs=[line=-1
(null)]
inbody=[line=-1
 quaternion(0) 

 quaternion(i) ]
===========
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CommentScanner: /home/rof/clone/src/aoosoc/atomic_oo_order_so_correction_utils.F90:375
input=[
 quaternion(j)]
brief=[line=-1
(null)]
docs=[line=-1
(null)]
inbody=[line=-1
 quaternion(0) 

 quaternion(i) 

 quaternion(j) ]
===========
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CommentScanner: /home/rof/clone/src/aoosoc/atomic_oo_order_so_correction_utils.F90:380
input=[
 quaternion(k)]
brief=[line=-1
(null)]
docs=[line=-1
(null)]
inbody=[line=-1
 quaternion(0) 

 quaternion(i) 

 quaternion(j) 

 quaternion(k) ]
===========
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CommentScanner: /home/rof/clone/src/aoosoc/atomic_oo_order_so_correction_utils.F90:418
input=[
 quaternion(0)]
brief=[line=380
(null)]
docs=[line=380
(null)]
inbody=[line=-1
 quaternion(0) ]
===========
-----------
CommentScanner: /home/rof/clone/src/aoosoc/atomic_oo_order_so_correction_utils.F90:451
input=[
 lz(i) /= lz(j)]
brief=[line=418
(null)]
docs=[line=418
(null)]
inbody=[line=-1
 lz(i) /= lz(j) ]
===========
Preprocessing /home/rof/clone/src/aoosoc/module_aoosoc_init.F90...
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CommentScanner: /home/rof/clone/src/aoosoc/module_aoosoc_init.F90:149
input=[
 interface atomic/molecular data]
brief=[line=-1
(null)]
docs=[line=-1
(null)]
inbody=[line=-1
 interface atomic/molecular data ]
===========
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CommentScanner: /home/rof/clone/src/aoosoc/module_aoosoc_init.F90:165
input=[
 end]
brief=[line=-1
(null)]
docs=[line=-1
(null)]
inbody=[line=-1
 interface atomic/molecular data 

 end ]
===========
Preprocessing /home/rof/clone/src/aoosoc/module_aoosoc_pfg.F90...
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CommentScanner: /home/rof/clone/src/aoosoc/module_aoosoc_pfg.F90:75
input=[
 definition of "atom" data type ]
brief=[line=75
 definition of "atom" data type  ]
docs=[line=75
(null)]
inbody=[line=-1
(null)]
===========
-----------
CommentScanner: /home/rof/clone/src/aoosoc/module_aoosoc_pfg.F90:83
input=[
 end]
brief=[line=83
 end ]
docs=[line=83
(null)]
inbody=[line=-1
(null)]
===========
Preprocessing /home/rof/clone/src/cfun/dftsetcam.F...
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Parsing file /home/rof/clone/src/cfun/dftsetcam.F...
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CommentScanner: /home/rof/clone/src/cfun/fun-cam.c:25
input=[
@file fun-cam.c General CAM functional. 

Often called a range-separated exchange method.

Pawel Salek, 2004.06, Himmelbjerg-initial implementation.
]
brief=[line=-1
(null)]
docs=[line=25
 General CAM functional. 

Often called a range-separated exchange method.

Pawel Salek, 2004.06, Himmelbjerg-initial implementation.]
inbody=[line=-1
(null)]
===========
-----------
CommentScanner: /home/rof/clone/src/cfun/fun-cam.c:133
input=[
The module uses program-wide configuration. It uses following
range separation of the HF exchange:
HF_RS_Exch = (alpha + beta*erf(mu*r))*HF_exchange

This means that the DFT exchange becomes:
1 - HF_RS_Exch
]
brief=[line=-1
(null)]
docs=[line=133
The module uses program-wide configuration. It uses following
range separation of the HF exchange:
HF_RS_Exch = (alpha + beta*erf(mu*r))*HF_exchange

This means that the DFT exchange becomes:
1 - HF_RS_Exch]
inbody=[line=-1
(null)]
===========
-----------
CommentScanner: /home/rof/clone/src/cfun/fun-cam.c:235
input=[
Read the configuration. The configuration consists of three types
of terms that follow general pattern:

(p|x|c):(FUNCTIONAL)=(weight)

p prefix is followed by either 'alpha', 'beta' or 'mu' parameters
and corresponding weights. x prefix defines an exchange functional
- no actual check is performed! c allows to add an additive
functional, usually a correlation one.

Example configuration for CAM-B3LYP is:

CAM p:alpha=0.19 p:beta=0.46 p:mu=0.33 x:slater=1 x:becke=1 
    c:lyp=0.81 c:vwn5=0.19

We obviously need to carefully exclude the recursive case of cam
functional built from another cam functional....

@returns 0 on failure, 1 on success.
]
brief=[line=-1
(null)]
docs=[line=235
Read the configuration. The configuration consists of three types
of terms that follow general pattern:

(p|x|c):(FUNCTIONAL)=(weight)

p prefix is followed by either 'alpha', 'beta' or 'mu' parameters
and corresponding weights. x prefix defines an exchange functional
- no actual check is performed! c allows to add an additive
functional, usually a correlation one.

Example configuration for CAM-B3LYP is:

CAM p:alpha=0.19 p:beta=0.46 p:mu=0.33 x:slater=1 x:becke=1 
    c:lyp=0.81 c:vwn5=0.19

We obviously need to carefully exclude the recursive case of cam
functional built from another cam functional....

@returns 0 on failure, 1 on success.]
inbody=[line=-1
(null)]
===========
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CommentScanner: /home/rof/clone/src/cfun/fun-lyp.c:70
input=[

The LYP formulas are based on Miehlich et al. article (CPL 157,
p. 200, 1989).
The implementation works also for unrestricted case (which is more
important than you think).
]
brief=[line=-1
(null)]
docs=[line=71
The LYP formulas are based on Miehlich et al. article (CPL 157,
p. 200, 1989).
The implementation works also for unrestricted case (which is more
important than you think).]
inbody=[line=-1
(null)]
===========
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-----------
CommentScanner: /home/rof/clone/src/dirac/dirone.F:2431
input=[
 stknecht: take care of 2c-mmf-sf for a linear molecule]
brief=[line=-1
(null)]
docs=[line=-1
(null)]
inbody=[line=-1
 stknecht: take care of 2c-mmf-sf for a linear molecule ]
===========
-----------
CommentScanner: /home/rof/clone/src/dirac/dirone.F:2523
input=[
 stknecht: take care of 2c-mmf-sf for a linear molecule]
brief=[line=-1
(null)]
docs=[line=-1
(null)]
inbody=[line=-1
 stknecht: take care of 2c-mmf-sf for a linear molecule 

 stknecht: take care of 2c-mmf-sf for a linear molecule ]
===========
-----------
CommentScanner: /home/rof/clone/src/dirac/dirone.F:2818
input=[
 stknecht: take care of 2c-mmf-sf for a linear molecule]
brief=[line=-1
(null)]
docs=[line=-1
(null)]
inbody=[line=-1
 stknecht: take care of 2c-mmf-sf for a linear molecule 

 stknecht: take care of 2c-mmf-sf for a linear molecule 

 stknecht: take care of 2c-mmf-sf for a linear molecule ]
===========
-----------
CommentScanner: /home/rof/clone/src/dirac/dirone.F:2876
input=[
 read 2c-mos]
brief=[line=-1
(null)]
docs=[line=-1
(null)]
inbody=[line=-1
 stknecht: take care of 2c-mmf-sf for a linear molecule 

 stknecht: take care of 2c-mmf-sf for a linear molecule 

 stknecht: take care of 2c-mmf-sf for a linear molecule 

 read 2c-mos ]
===========
-----------
CommentScanner: /home/rof/clone/src/dirac/dirone.F:2880
input=[
 density matrix/ces]
brief=[line=-1
(null)]
docs=[line=-1
(null)]
inbody=[line=-1
 stknecht: take care of 2c-mmf-sf for a linear molecule 

 stknecht: take care of 2c-mmf-sf for a linear molecule 

 stknecht: take care of 2c-mmf-sf for a linear molecule 

 read 2c-mos 

 density matrix/ces ]
===========
Preprocessing /home/rof/clone/src/dirac/diropen.F...
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Parsing file /home/rof/clone/src/dirac/diropen.F...
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-----------
CommentScanner: /home/rof/clone/src/dirac/dirscf.F:143
input=[
 in the hypothetical case that we run a property calculation for a one-electron system 
 it is useful to define some 2e-common blocks... strange but it is a 'bug' in the post-SCF module setup
 which basically always assumes 2e-ints to be present.]
brief=[line=-1
(null)]
docs=[line=-1
(null)]
inbody=[line=-1
 in the hypothetical case that we run a property calculation for a one-electron system 
 it is useful to define some 2e-common blocks... strange but it is a 'bug' in the post-SCF module setup
 which basically always assumes 2e-ints to be present. ]
===========
-----------
CommentScanner: /home/rof/clone/src/dirac/dirscf.F:1471
input=[
 stefan: enabling this is wrong but not doing it as well...
 if possible the contributions should be added in the MO basis but how to calculate the energy at this point correctly???]
brief=[line=-1
(null)]
docs=[line=-1
(null)]
inbody=[line=-1
 stefan: enabling this is wrong but not doing it as well...
 if possible the contributions should be added in the MO basis but how to calculate the energy at this point correctly??? ]
===========
-----------
CommentScanner: /home/rof/clone/src/dirac/dirscf.F:5882
input=[
 set integral flags]
brief=[line=-1
(null)]
docs=[line=-1
(null)]
inbody=[line=-1
 set integral flags ]
===========
Preprocessing /home/rof/clone/src/dirac/dirset.F...
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-----------
CommentScanner: /home/rof/clone/src/gen1int/gen1int_api.F90:40
input=[
 \brief module of API of Gen1Int interface
 \author Bin Gao and Radovan Bast
 \date 2012-01-10]
brief=[line=40
module of API of Gen1Int interface
]
docs=[line=41
 \author Bin Gao and Radovan Bast
 \date 2012-01-10 ]
inbody=[line=-1
(null)]
===========
-----------
CommentScanner: /home/rof/clone/src/gen1int/gen1int_api.F90:120
input=[
 \brief initializes Gen1Int interface, for instance, creates the AO sub-shells
        of host program (based on \fn(ORBPRO) subroutine by getting the unnormalized
        contraction coefficients); should be called before any calculation
 \author Bin Gao and Radovan Bast
 \date 2010-12-06
 \param num_comp is the number of components
 \param num_atom_type is the number of atomic types
 \param num_sym_atom contains the number of symmetry independent centers of atomic types
 \param ang_numbers contains the angular momentum (1=s, 2=p, 3=d, ...)
 \param num_cgto contains the number of CGTOs in the AO blocks for an angular momentum
 \param num_prim contains the number of uncontracted functions
 \param num_contr contains the number of contracted functions
 \param exponents contains the exponents of primitive shells
 \param ucontr_coefs contains the unnormalized contraction coefficients
 \note this subroutine is program specific; please add the meaning of other
       arguments if you know, thanks!]
brief=[line=120
initializes Gen1Int interface, for instance, creates the AO sub-shells
        of host program (based on
        contraction coefficients); should be called before any calculation
]
docs=[line=123
 \author Bin Gao and Radovan Bast
 \date 2010-12-06
 \param num_comp is the number of components
 \param num_atom_type is the number of atomic types
 \param num_sym_atom contains the number of symmetry independent centers of atomic types
 \param ang_numbers contains the angular momentum (1=s, 2=p, 3=d, ...)
 \param num_cgto contains the number of CGTOs in the AO blocks for an angular momentum
 \param num_prim contains the number of uncontracted functions
 \param num_contr contains the number of contracted functions
 \param exponents contains the exponents of primitive shells
 \param ucontr_coefs contains the unnormalized contraction coefficients
 \note this subroutine is program specific; please add the meaning of other
       arguments if you know, thanks! ]
inbody=[line=-1
(null)]
===========
-----------
CommentScanner: /home/rof/clone/src/gen1int/gen1int_api.F90:394
input=[
 \brief returns if the interface is initialized or not
 \author Bin Gao
 \date 2012-03-09]
brief=[line=394
returns if the interface is initialized or not
]
docs=[line=395
 \author Bin Gao
 \date 2012-03-09 ]
inbody=[line=-1
(null)]
===========
-----------
CommentScanner: /home/rof/clone/src/gen1int/gen1int_api.F90:402
input=[
 \brief visualizes the information of AO sub-shells in host programs
 \author Bin Gao and Radovan Bast
 \date 2012-03-09
 \param io_viewer is the logical unit number of the viewer]
brief=[line=402
visualizes the information of AO sub-shells in host programs
]
docs=[line=403
 \author Bin Gao and Radovan Bast
 \date 2012-03-09
 \param io_viewer is the logical unit number of the viewer ]
inbody=[line=-1
(null)]
===========
-----------
CommentScanner: /home/rof/clone/src/gen1int/gen1int_api.F90:419
input=[
 \brief updates the information of molecule
 \author Bin Gao
 \date 2013-05-16
 \param num_atoms is the number of atoms to update
 \param idx_atoms contains the indices of atoms to update
 \param charge_atoms contains the charges of atoms
 \param coord_atoms contains the coordinates of atoms
 \param dipole_origin contains the coordinates of dipole origin
 \param gauge_origin contains the coordinates of gauge origin of the magnetic vector potential
 \param origin_LPF contains the coordinates of origin of the London phase factor]
brief=[line=419
updates the information of molecule
]
docs=[line=420
 \author Bin Gao
 \date 2013-05-16
 \param num_atoms is the number of atoms to update
 \param idx_atoms contains the indices of atoms to update
 \param charge_atoms contains the charges of atoms
 \param coord_atoms contains the coordinates of atoms
 \param dipole_origin contains the coordinates of dipole origin
 \param gauge_origin contains the coordinates of gauge origin of the magnetic vector potential
 \param origin_LPF contains the coordinates of origin of the London phase factor ]
inbody=[line=-1
(null)]
===========
-----------
CommentScanner: /home/rof/clone/src/gen1int/gen1int_api.F90:480
input=[
 \brief gets the number of atomic orbitals in host programs
 \author Bin Gao and Radovan Bast
 \date 2012-03-09
 \return num_ao is the number of atomic orbitals]
brief=[line=480
gets the number of atomic orbitals in host programs
]
docs=[line=481
 \author Bin Gao and Radovan Bast
 \date 2012-03-09
 \return num_ao is the number of atomic orbitals ]
inbody=[line=-1
(null)]
===========
-----------
CommentScanner: /home/rof/clone/src/gen1int/gen1int_api.F90:503
input=[
 \brief calculates molecular orbitals at grid points
 \author Bin Gao and Radovan Bast
 \date 2012-03-11
 \param comp_shell contains the components
 \param mo_coef contains the molecular orbital coefficients
 \param num_points is the number of grid points
 \param grid_points contains the coordinates of grid points
 \param num_derv is the number of derivatives
 \param num_mo is the number of molecular orbitals
 \param api_comm is the MPI communicator
 \param gto_type specifies the type of GTOs, should be either NON_LAO (non London atomic
        orbital), LONDON (London atomic orbital, LAO), or ROT_LAO (rotational LAO), only
        NON_LAO implemented
 \param order_mag is the order of magnetic derivatives
 \param order_ram is the order of derivatives w.r.t. total rotational angular momentum
 \param order_geo is the order of geometric derivatives
 \return val_mo contains the value of molecular orbitals at grid points]
brief=[line=503
calculates molecular orbitals at grid points
]
docs=[line=504
 \author Bin Gao and Radovan Bast
 \date 2012-03-11
 \param comp_shell contains the components
 \param mo_coef contains the molecular orbital coefficients
 \param num_points is the number of grid points
 \param grid_points contains the coordinates of grid points
 \param num_derv is the number of derivatives
 \param num_mo is the number of molecular orbitals
 \param api_comm is the MPI communicator
 \param gto_type specifies the type of GTOs, should be either NON_LAO (non London atomic
        orbital), LONDON (London atomic orbital, LAO), or ROT_LAO (rotational LAO), only
        NON_LAO implemented
 \param order_mag is the order of magnetic derivatives
 \param order_ram is the order of derivatives w.r.t. total rotational angular momentum
 \param order_geo is the order of geometric derivatives
 \return val_mo contains the value of molecular orbitals at grid points ]
inbody=[line=-1
(null)]
===========
-----------
CommentScanner: /home/rof/clone/src/gen1int/gen1int_api.F90:563
input=[
 \brief terminates Gen1Int interface after all calculations
 \author Bin Gao and Radovan Bast
 \date 2011-10-02]
brief=[line=563
terminates Gen1Int interface after all calculations
]
docs=[line=564
 \author Bin Gao and Radovan Bast
 \date 2011-10-02 ]
inbody=[line=-1
(null)]
===========
-----------
CommentScanner: /home/rof/clone/src/gen1int/gen1int_api.F90:585
input=[
 \brief creates the operator of property integrals with non-zero components
 \author Bin Gao
 \date 2012-05-09
 \param gto_type specifies the type of GTOs, should be either NON_LAO (non London atomic
        orbital), LONDON (London atomic orbital, LAO), or ROT_LAO (rotational LAO), only
        NON_LAO implemented
 \param prop_name is the name of property integrals
 \param order_mom is the order of multipole moments
 \param order_mag_bra is the order of partial magnetic derivatives on bra center, not implemented
 \param order_mag_ket is the order of partial magnetic derivatives on ket center, not implemented
 \param order_mag_total is the order of total magnetic derivatives, not implemented
 \param order_ram_bra is the order of partial derivatives w.r.t. the total rotational
        angular momentum on bra center, not implemented
 \param order_ram_ket is the order of partial derivatives w.r.t. the total rotational
        angular momentum on ket center, not implemented
 \param order_ram_total is the order of total derivatives w.r.t. the total rotational
        angular momentum, not implemented
 \param add_sr is for scalar-relativistic (SR) correction, not implemented
 \param add_so is for spin-orbit (SO) correction, not implemented
 \param add_london transforms the operator by the LAO type gauge-including projector, not implemented
 \return prop_comp is the operator of property integrals]
brief=[line=585
creates the operator of property integrals with non-zero components
]
docs=[line=586
 \author Bin Gao
 \date 2012-05-09
 \param gto_type specifies the type of GTOs, should be either NON_LAO (non London atomic
        orbital), LONDON (London atomic orbital, LAO), or ROT_LAO (rotational LAO), only
        NON_LAO implemented
 \param prop_name is the name of property integrals
 \param order_mom is the order of multipole moments
 \param order_mag_bra is the order of partial magnetic derivatives on bra center, not implemented
 \param order_mag_ket is the order of partial magnetic derivatives on ket center, not implemented
 \param order_mag_total is the order of total magnetic derivatives, not implemented
 \param order_ram_bra is the order of partial derivatives w.r.t. the total rotational
        angular momentum on bra center, not implemented
 \param order_ram_ket is the order of partial derivatives w.r.t. the total rotational
        angular momentum on ket center, not implemented
 \param order_ram_total is the order of total derivatives w.r.t. the total rotational
        angular momentum, not implemented
 \param add_sr is for scalar-relativistic (SR) correction, not implemented
 \param add_so is for spin-orbit (SO) correction, not implemented
 \param add_london transforms the operator by the LAO type gauge-including projector, not implemented
 \return prop_comp is the operator of property integrals ]
inbody=[line=-1
(null)]
===========
-----------
CommentScanner: /home/rof/clone/src/gen1int/gen1int_api.F90:721
input=[
 \brief visualizes the operator of property integrals with non-zero components
 \author Bin Gao
 \date 2012-05-14
 \param prop_comp is the operator of property integrals
 \param io_viewer is the logical unit number of the viewer]
brief=[line=721
visualizes the operator of property integrals with non-zero components
]
docs=[line=722
 \author Bin Gao
 \date 2012-05-14
 \param prop_comp is the operator of property integrals
 \param io_viewer is the logical unit number of the viewer ]
inbody=[line=-1
(null)]
===========
-----------
CommentScanner: /home/rof/clone/src/gen1int/gen1int_api.F90:737
input=[
 \brief returns the number of property integral matrices for given one-electron property integrals
 \author Bin Gao
 \date 2012-05-15
 \param prop_comp is the operator of property integrals
 \return num_prop is the number of property integral matrices]
brief=[line=737
returns the number of property integral matrices for given one-electron property integrals
]
docs=[line=738
 \author Bin Gao
 \date 2012-05-15
 \param prop_comp is the operator of property integrals
 \return num_prop is the number of property integral matrices ]
inbody=[line=-1
(null)]
===========
-----------
CommentScanner: /home/rof/clone/src/gen1int/gen1int_api.F90:748
input=[
 \brief returns the symmetry of property integral matrices for given one-electron property integrals
 \author Bin Gao
 \date 2012-01-12
 \param prop_comp is the operator of property integrals
 \return prop_sym indicates the symmetry of property integral matrices (SYMM_INT_MAT,
         ANTI_INT_MAT, or SQUARE_INT_MAT)]
brief=[line=748
returns the symmetry of property integral matrices for given one-electron property integrals
]
docs=[line=749
 \author Bin Gao
 \date 2012-01-12
 \param prop_comp is the operator of property integrals
 \return prop_sym indicates the symmetry of property integral matrices (SYMM_INT_MAT,
         ANTI_INT_MAT, or SQUARE_INT_MAT) ]
inbody=[line=-1
(null)]
===========
-----------
CommentScanner: /home/rof/clone/src/gen1int/gen1int_api.F90:760
input=[
 \brief evaluates the integral matrices and/or expectation values
 \author Bin Gao and Radovan Bast
 \date 2011-01-11
 \param prop_comp contains the information of one-electron property integrals and non-zero components
 \param nary_tree_bra is the N-ary tree for geometric derivatives on bra center
 \param nary_tree_ket is the N-ary tree for geometric derivatives on ket center
 \param nary_tree_total is the N-ary tree for total geometric derivatives
 \param api_comm is the MPI communicator
 \param num_ints is the number of property integral matrices including various derivatives
 \param write_ints indicates if writing integral matrices on file
 \param num_dens is the number of AO density matrices
 \param ao_dens contains the AO density matrices
 \param write_expt indicates if writing expectation values on file
 \param io_viewer is the logical unit number of the viewer
 \param level_print is the level of print
 \return val_ints contains the integral matrices
 \return val_expt contains the expectation values
 \note the arrangement of var(val_ints) and \var(val_expt) will be in the order of
       \var(order_mom), \var(order_mag_bra), ..., \var(order_geo_total), and each of
       them is arranged in the order of (xx,xy,yy,xz,yz,zz) or (xx,yx,zx,xy,yy,zy,xz,yz,zz),
       see Gen1Int library manual, for instance Section 2.2;
       \var(val_expt) should be zero by users before calculations]
brief=[line=760
evaluates the integral matrices and/or expectation values
]
docs=[line=761
 \author Bin Gao and Radovan Bast
 \date 2011-01-11
 \param prop_comp contains the information of one-electron property integrals and non-zero components
 \param nary_tree_bra is the N-ary tree for geometric derivatives on bra center
 \param nary_tree_ket is the N-ary tree for geometric derivatives on ket center
 \param nary_tree_total is the N-ary tree for total geometric derivatives
 \param api_comm is the MPI communicator
 \param num_ints is the number of property integral matrices including various derivatives
 \param write_ints indicates if writing integral matrices on file
 \param num_dens is the number of AO density matrices
 \param ao_dens contains the AO density matrices
 \param write_expt indicates if writing expectation values on file
 \param io_viewer is the logical unit number of the viewer
 \param level_print is the level of print
 \return val_ints contains the integral matrices
 \return val_expt contains the expectation values
 \note the arrangement of var(val_ints) and]
inbody=[line=-1
(null)]
===========
-----------
CommentScanner: /home/rof/clone/src/gen1int/gen1int_api.F90:778
input=[
 \brief evaluates the integral matrices and/or expectation values
 \author Bin Gao and Radovan Bast
 \date 2011-01-11
 \param prop_comp contains the information of one-electron property integrals and non-zero components
 \param nary_tree_bra is the N-ary tree for geometric derivatives on bra center
 \param nary_tree_ket is the N-ary tree for geometric derivatives on ket center
 \param nary_tree_total is the N-ary tree for total geometric derivatives
 \param api_comm is the MPI communicator
 \param num_ints is the number of property integral matrices including various derivatives
 \param write_ints indicates if writing integral matrices on file
 \param num_dens is the number of AO density matrices
 \param ao_dens contains the AO density matrices
 \param write_expt indicates if writing expectation values on file
 \param io_viewer is the logical unit number of the viewer
 \param level_print is the level of print
 \return val_ints contains the integral matrices
 \return val_expt contains the expectation values
 \note the arrangement of var(val_ints) and \var(val_expt) will be in the order of
       \var(order_mom), \var(order_mag_bra), ..., \var(order_geo_total), and each of
       them is arranged in the order of (xx,xy,yy,xz,yz,zz) or (xx,yx,zx,xy,yy,zy,xz,yz,zz),
       see Gen1Int library manual, for instance Section 2.2;
       \var(val_expt) should be zero by users before calculations]
brief=[line=778

       them is arranged in the order of (xx,xy,yy,xz,yz,zz) or (xx,yx,zx,xy,yy,zy,xz,yz,zz),
       see Gen1Int library manual, for instance Section 2.2;
]
docs=[line=781
(null)]
inbody=[line=-1
(null)]
===========
-----------
CommentScanner: /home/rof/clone/src/gen1int/gen1int_api.F90:781
input=[
 \brief evaluates the integral matrices and/or expectation values
 \author Bin Gao and Radovan Bast
 \date 2011-01-11
 \param prop_comp contains the information of one-electron property integrals and non-zero components
 \param nary_tree_bra is the N-ary tree for geometric derivatives on bra center
 \param nary_tree_ket is the N-ary tree for geometric derivatives on ket center
 \param nary_tree_total is the N-ary tree for total geometric derivatives
 \param api_comm is the MPI communicator
 \param num_ints is the number of property integral matrices including various derivatives
 \param write_ints indicates if writing integral matrices on file
 \param num_dens is the number of AO density matrices
 \param ao_dens contains the AO density matrices
 \param write_expt indicates if writing expectation values on file
 \param io_viewer is the logical unit number of the viewer
 \param level_print is the level of print
 \return val_ints contains the integral matrices
 \return val_expt contains the expectation values
 \note the arrangement of var(val_ints) and \var(val_expt) will be in the order of
       \var(order_mom), \var(order_mag_bra), ..., \var(order_geo_total), and each of
       them is arranged in the order of (xx,xy,yy,xz,yz,zz) or (xx,yx,zx,xy,yy,zy,xz,yz,zz),
       see Gen1Int library manual, for instance Section 2.2;
       \var(val_expt) should be zero by users before calculations]
brief=[line=781
(null)]
docs=[line=781
(null)]
inbody=[line=-1
(null)]
===========
-----------
CommentScanner: /home/rof/clone/src/gen1int/gen1int_api.F90:822
input=[
 \brief evaluates the one-electron property intergrands contracted with AO density matrices
 \author Bin Gao
 \date 2012-05-15
 \param prop_comp contains the information of one-electron property integrals and non-zero components
 \param nary_tree_bra is the N-ary tree for geometric derivatives on bra center
 \param nary_tree_ket is the N-ary tree for geometric derivatives on ket center
 \param nary_tree_total is the N-ary tree for total geometric derivatives
 \param api_comm is the MPI communicator
 \param num_points is the number of grid points
 \param grid_points contains the coordinates of grid points
 \param num_dens is the number of AO density matrices
 \param ao_dens contains the AO density matrices
 \param num_ints is the number of property integral matrices including various derivatives
 \param io_viewer is the logical unit number of the viewer
 \param level_print is the level of print
 \return val_expt contains the one-electron property intergrands contracted with AO density matrices
 \note the arrangement of \var(val_expt) will be in the order of
       \var(order_mom), \var(order_mag_bra), ..., \var(order_geo_total), and each of
       them is arranged in the order of (xx,xy,yy,xz,yz,zz) or (xx,yx,zx,xy,yy,zy,xz,yz,zz),
       see Gen1Int library manual, for instance Section 2.2;
       \var(val_expt) should be zero by users before calculations]
brief=[line=822
evaluates the one-electron property intergrands contracted with AO density matrices
]
docs=[line=823
 \author Bin Gao
 \date 2012-05-15
 \param prop_comp contains the information of one-electron property integrals and non-zero components
 \param nary_tree_bra is the N-ary tree for geometric derivatives on bra center
 \param nary_tree_ket is the N-ary tree for geometric derivatives on ket center
 \param nary_tree_total is the N-ary tree for total geometric derivatives
 \param api_comm is the MPI communicator
 \param num_points is the number of grid points
 \param grid_points contains the coordinates of grid points
 \param num_dens is the number of AO density matrices
 \param ao_dens contains the AO density matrices
 \param num_ints is the number of property integral matrices including various derivatives
 \param io_viewer is the logical unit number of the viewer
 \param level_print is the level of print
 \return val_expt contains the one-electron property intergrands contracted with AO density matrices
 \note the arrangement of]
inbody=[line=-1
(null)]
===========
-----------
CommentScanner: /home/rof/clone/src/gen1int/gen1int_api.F90:839
input=[
 \brief evaluates the one-electron property intergrands contracted with AO density matrices
 \author Bin Gao
 \date 2012-05-15
 \param prop_comp contains the information of one-electron property integrals and non-zero components
 \param nary_tree_bra is the N-ary tree for geometric derivatives on bra center
 \param nary_tree_ket is the N-ary tree for geometric derivatives on ket center
 \param nary_tree_total is the N-ary tree for total geometric derivatives
 \param api_comm is the MPI communicator
 \param num_points is the number of grid points
 \param grid_points contains the coordinates of grid points
 \param num_dens is the number of AO density matrices
 \param ao_dens contains the AO density matrices
 \param num_ints is the number of property integral matrices including various derivatives
 \param io_viewer is the logical unit number of the viewer
 \param level_print is the level of print
 \return val_expt contains the one-electron property intergrands contracted with AO density matrices
 \note the arrangement of \var(val_expt) will be in the order of
       \var(order_mom), \var(order_mag_bra), ..., \var(order_geo_total), and each of
       them is arranged in the order of (xx,xy,yy,xz,yz,zz) or (xx,yx,zx,xy,yy,zy,xz,yz,zz),
       see Gen1Int library manual, for instance Section 2.2;
       \var(val_expt) should be zero by users before calculations]
brief=[line=839

       them is arranged in the order of (xx,xy,yy,xz,yz,zz) or (xx,yx,zx,xy,yy,zy,xz,yz,zz),
       see Gen1Int library manual, for instance Section 2.2;
]
docs=[line=842
(null)]
inbody=[line=-1
(null)]
===========
-----------
CommentScanner: /home/rof/clone/src/gen1int/gen1int_api.F90:842
input=[
 \brief evaluates the one-electron property intergrands contracted with AO density matrices
 \author Bin Gao
 \date 2012-05-15
 \param prop_comp contains the information of one-electron property integrals and non-zero components
 \param nary_tree_bra is the N-ary tree for geometric derivatives on bra center
 \param nary_tree_ket is the N-ary tree for geometric derivatives on ket center
 \param nary_tree_total is the N-ary tree for total geometric derivatives
 \param api_comm is the MPI communicator
 \param num_points is the number of grid points
 \param grid_points contains the coordinates of grid points
 \param num_dens is the number of AO density matrices
 \param ao_dens contains the AO density matrices
 \param num_ints is the number of property integral matrices including various derivatives
 \param io_viewer is the logical unit number of the viewer
 \param level_print is the level of print
 \return val_expt contains the one-electron property intergrands contracted with AO density matrices
 \note the arrangement of \var(val_expt) will be in the order of
       \var(order_mom), \var(order_mag_bra), ..., \var(order_geo_total), and each of
       them is arranged in the order of (xx,xy,yy,xz,yz,zz) or (xx,yx,zx,xy,yy,zy,xz,yz,zz),
       see Gen1Int library manual, for instance Section 2.2;
       \var(val_expt) should be zero by users before calculations]
brief=[line=842
(null)]
docs=[line=842
(null)]
inbody=[line=-1
(null)]
===========
-----------
CommentScanner: /home/rof/clone/src/gen1int/gen1int_api.F90:1006
input=[
 \brief frees space taken by the operator of property integrals with non-zero components
 \author Bin Gao
 \date 2012-05-09
 \param prop_comp is the operator of property integrals]
brief=[line=1006
frees space taken by the operator of property integrals with non-zero components
]
docs=[line=1007
 \author Bin Gao
 \date 2012-05-09
 \param prop_comp is the operator of property integrals ]
inbody=[line=-1
(null)]
===========
-----------
CommentScanner: /home/rof/clone/src/gen1int/gen1int_api.F90:1016
input=[
 \brief creates N-ary tree for geometric derivatives
 \author Bin Gao
 \date 2012-05-09
 \param max_num_cent is the maximum number of differentiated centers for total
        geometric derivatives
 \param order_geo is the order of geometric derivatives
 \param num_geo_atoms is the number of selected atoms which might be chosen as the
        differentiated centers, <1 means using all atoms, not tested
 \param idx_geo_atoms contains the indices of the selected atoms, will not be used
        if \var(num_geo_atoms) is <1, not tested
 \return nary_tree is the N-ary tree for total geometric derivatives]
brief=[line=1016
creates N-ary tree for geometric derivatives
]
docs=[line=1017
 \author Bin Gao
 \date 2012-05-09
 \param max_num_cent is the maximum number of differentiated centers for total
        geometric derivatives
 \param order_geo is the order of geometric derivatives
 \param num_geo_atoms is the number of selected atoms which might be chosen as the
        differentiated centers, <1 means using all atoms, not tested
 \param idx_geo_atoms contains the indices of the selected atoms, will not be used
        if
 \return nary_tree is the N-ary tree for total geometric derivatives ]
inbody=[line=-1
(null)]
===========
-----------
CommentScanner: /home/rof/clone/src/gen1int/gen1int_api.F90:1067
input=[
 \brief evaluates the integral matrices and/or expectation values
 \author Bin Gao and Radovan Bast
 \date 2011-01-11
 \param nnz_comp contains the non-zero components
 \param one_prop contains the information of one-electron property integrals
 \param nary_tree_bra is the N-ary tree for geometric derivatives on bra center
 \param nary_tree_ket is the N-ary tree for geometric derivatives on ket center
 \param nary_tree_total is the N-ary tree for total geometric derivatives
 \param api_comm is the MPI communicator
 \param num_ints is the number of property integral matrices including various derivatives
 \param write_ints indicates if writing integral matrices on file
 \param num_dens is the number of AO density matrices
 \param ao_dens contains the AO density matrices
 \param write_expt indicates if writing expectation values on file
 \param io_viewer is the logical unit number of the viewer
 \param level_print is the level of print
 \return val_ints contains the integral matrices
 \return val_expt contains the expectation values
 \note the arrangement of var(val_ints) and \var(val_expt) will be in the order of
       \var(order_mom), \var(order_mag_bra), ..., \var(order_geo_total), and each of
       them is arranged in the order of (xx,xy,yy,xz,yz,zz) or (xx,yx,zx,xy,yy,zy,xz,yz,zz),
       see Gen1Int library manual, for instance Section 2.2;
       \var(val_expt) should be zero by users before calculations]
brief=[line=1067
evaluates the integral matrices and/or expectation values
]
docs=[line=1068
 \author Bin Gao and Radovan Bast
 \date 2011-01-11
 \param nnz_comp contains the non-zero components
 \param one_prop contains the information of one-electron property integrals
 \param nary_tree_bra is the N-ary tree for geometric derivatives on bra center
 \param nary_tree_ket is the N-ary tree for geometric derivatives on ket center
 \param nary_tree_total is the N-ary tree for total geometric derivatives
 \param api_comm is the MPI communicator
 \param num_ints is the number of property integral matrices including various derivatives
 \param write_ints indicates if writing integral matrices on file
 \param num_dens is the number of AO density matrices
 \param ao_dens contains the AO density matrices
 \param write_expt indicates if writing expectation values on file
 \param io_viewer is the logical unit number of the viewer
 \param level_print is the level of print
 \return val_ints contains the integral matrices
 \return val_expt contains the expectation values
 \note the arrangement of var(val_ints) and]
inbody=[line=-1
(null)]
===========
-----------
CommentScanner: /home/rof/clone/src/gen1int/gen1int_api.F90:1086
input=[
 \brief evaluates the integral matrices and/or expectation values
 \author Bin Gao and Radovan Bast
 \date 2011-01-11
 \param nnz_comp contains the non-zero components
 \param one_prop contains the information of one-electron property integrals
 \param nary_tree_bra is the N-ary tree for geometric derivatives on bra center
 \param nary_tree_ket is the N-ary tree for geometric derivatives on ket center
 \param nary_tree_total is the N-ary tree for total geometric derivatives
 \param api_comm is the MPI communicator
 \param num_ints is the number of property integral matrices including various derivatives
 \param write_ints indicates if writing integral matrices on file
 \param num_dens is the number of AO density matrices
 \param ao_dens contains the AO density matrices
 \param write_expt indicates if writing expectation values on file
 \param io_viewer is the logical unit number of the viewer
 \param level_print is the level of print
 \return val_ints contains the integral matrices
 \return val_expt contains the expectation values
 \note the arrangement of var(val_ints) and \var(val_expt) will be in the order of
       \var(order_mom), \var(order_mag_bra), ..., \var(order_geo_total), and each of
       them is arranged in the order of (xx,xy,yy,xz,yz,zz) or (xx,yx,zx,xy,yy,zy,xz,yz,zz),
       see Gen1Int library manual, for instance Section 2.2;
       \var(val_expt) should be zero by users before calculations]
brief=[line=1086

       them is arranged in the order of (xx,xy,yy,xz,yz,zz) or (xx,yx,zx,xy,yy,zy,xz,yz,zz),
       see Gen1Int library manual, for instance Section 2.2;
]
docs=[line=1089
(null)]
inbody=[line=-1
(null)]
===========
-----------
CommentScanner: /home/rof/clone/src/gen1int/gen1int_api.F90:1089
input=[
 \brief evaluates the integral matrices and/or expectation values
 \author Bin Gao and Radovan Bast
 \date 2011-01-11
 \param nnz_comp contains the non-zero components
 \param one_prop contains the information of one-electron property integrals
 \param nary_tree_bra is the N-ary tree for geometric derivatives on bra center
 \param nary_tree_ket is the N-ary tree for geometric derivatives on ket center
 \param nary_tree_total is the N-ary tree for total geometric derivatives
 \param api_comm is the MPI communicator
 \param num_ints is the number of property integral matrices including various derivatives
 \param write_ints indicates if writing integral matrices on file
 \param num_dens is the number of AO density matrices
 \param ao_dens contains the AO density matrices
 \param write_expt indicates if writing expectation values on file
 \param io_viewer is the logical unit number of the viewer
 \param level_print is the level of print
 \return val_ints contains the integral matrices
 \return val_expt contains the expectation values
 \note the arrangement of var(val_ints) and \var(val_expt) will be in the order of
       \var(order_mom), \var(order_mag_bra), ..., \var(order_geo_total), and each of
       them is arranged in the order of (xx,xy,yy,xz,yz,zz) or (xx,yx,zx,xy,yy,zy,xz,yz,zz),
       see Gen1Int library manual, for instance Section 2.2;
       \var(val_expt) should be zero by users before calculations]
brief=[line=1089
(null)]
docs=[line=1089
(null)]
inbody=[line=-1
(null)]
===========
Preprocessing /home/rof/clone/src/gen1int/gen1int_cube.F90...
Parsing file /home/rof/clone/src/gen1int/gen1int_cube.F90...
-----------
CommentScanner: /home/rof/clone/src/gen1int/gen1int_cube.F90:31
input=[
 \brief data module of cube files
 \author Bin Gao
 \date 2012-03-09]
brief=[line=31
data module of cube files
]
docs=[line=32
 \author Bin Gao
 \date 2012-03-09 ]
inbody=[line=-1
(null)]
===========
Preprocessing /home/rof/clone/src/gen1int/gen1int_host.F90...
Parsing file /home/rof/clone/src/gen1int/gen1int_host.F90...
-----------
CommentScanner: /home/rof/clone/src/gen1int/gen1int_host.F90:36
input=[
 \brief initializes Gen1Int interface, for instance, creates the AO sub-shells
        of host program (based on \fn(ORBPRO) subroutine by getting the unnormalized
        contraction coefficients); should be called before any calculation
 \author Bin Gao
 \date 2010-12-06
 \param num_comp is the number of components
 \param num_atom_type is the number of atomic types
 \param num_sym_atom contains the number of symmetry independent centers of atomic types
 \param ang_numbers contains the angular momentum (1=s, 2=p, 3=d, ...)
 \param num_cgto contains the number of CGTOs in the AO blocks for an angular momentum
 \param num_prim contains the number of uncontracted functions
 \param num_contr contains the number of contracted functions
 \param exponents contains the exponents of primitive shells
 \param ucontr_coefs contains the unnormalized contraction coefficients]
brief=[line=36
initializes Gen1Int interface, for instance, creates the AO sub-shells
        of host program (based on
        contraction coefficients); should be called before any calculation
]
docs=[line=39
 \author Bin Gao
 \date 2010-12-06
 \param num_comp is the number of components
 \param num_atom_type is the number of atomic types
 \param num_sym_atom contains the number of symmetry independent centers of atomic types
 \param ang_numbers contains the angular momentum (1=s, 2=p, 3=d, ...)
 \param num_cgto contains the number of CGTOs in the AO blocks for an angular momentum
 \param num_prim contains the number of uncontracted functions
 \param num_contr contains the number of contracted functions
 \param exponents contains the exponents of primitive shells
 \param ucontr_coefs contains the unnormalized contraction coefficients ]
inbody=[line=-1
(null)]
===========
-----------
CommentScanner: /home/rof/clone/src/gen1int/gen1int_host.F90:111
input=[
 \brief evaluates the one-electron property integral matrices on manager processor
 \author Bin Gao
 \date 2012-05-09
 \param gto_type specifies the type of GTOs, should be either NON_LAO (non London atomic
        orbital), LONDON (London atomic orbital, LAO), or ROT_LAO (rotational LAO), only
        NON_LAO implemented
 \param prop_name is the name of property integrals
 \param order_mom is the order of multipole moments
 \param order_mag_bra is the order of partial magnetic derivatives on bra center, not implemented
 \param order_mag_ket is the order of partial magnetic derivatives on ket center, not implemented
 \param order_mag_total is the order of total magnetic derivatives, not implemented
 \param order_ram_bra is the order of partial derivatives w.r.t. the total rotational
        angular momentum on bra center, not implemented
 \param order_ram_ket is the order of partial derivatives w.r.t. the total rotational
        angular momentum on ket center, not implemented
 \param order_ram_total is the order of total derivatives w.r.t. the total rotational
        angular momentum, not implemented
 \param max_ncent_bra is the maximum number of differentiated centers on bra center
 \param order_geo_bra is the order of partial geometric derivatives on bra center
 \param num_atoms_bra is the number of selected atoms for differentiated centers
        on bra center, <1 means using all atoms
 \param idx_atoms_bra contains the indices of the selected atoms on bra center,
        will not be used if \var(num_atoms_bra) is <1
 \param max_ncent_ket is the maximum number of differentiated centers on ket center
 \param order_geo_ket is the order of partial geometric derivatives on ket center
 \param num_atoms_ket is the number of selected atoms for differentiated centers
        on ket center, <1 means using all atoms
 \param idx_atoms_ket contains the indices of the selected atoms on ket center,
        will not be used if \var(num_atoms_ket) is <1
 \param max_num_cent is the maximum number of differentiated centers for total
        geometric derivatives
 \param order_geo_total is the order of total geometric derivatives
 \param num_geo_atoms is the number of selected atoms chosen as the differentiated
        centers, <1 means using all atoms
 \param idx_geo_atoms contains the indices of the selected atoms, will not be used
        if \var(num_geo_atoms) is <1
 \param add_sr is for scalar-relativistic (SR) correction, not implemented
 \param add_so is for spin-orbit (SO) correction, not implemented
 \param add_london transforms the operator by the LAO type gauge-including projector, not implemented
 \param num_ints is the number of property integral matrices including various derivatives
 \param write_ints indicates if writing integral matrices on file
 \param io_viewer is the logical unit number of the viewer
 \param level_print is the level of print
 \return val_ints contains the property integral matrices
 \note the arrangement of var(val_ints) will be in the order of \var(order_mom),
       \var(order_mag_bra), ..., \var(order_geo_total), and each of them is arranged
       in the order of (xx,xy,yy,xz,yz,zz) or (xx,yx,zx,xy,yy,zy,xz,yz,zz), see
       Gen1Int library manual, for instance Section 2.2.
       Moreover, the "triangular" total geometric derivatives could be obtained
       from the unique total geometric derivatives by giving \var(max_num_cent)=\var(order_geo_total)]
brief=[line=111
evaluates the one-electron property integral matrices on manager processor
]
docs=[line=112
 \author Bin Gao
 \date 2012-05-09
 \param gto_type specifies the type of GTOs, should be either NON_LAO (non London atomic
        orbital), LONDON (London atomic orbital, LAO), or ROT_LAO (rotational LAO), only
        NON_LAO implemented
 \param prop_name is the name of property integrals
 \param order_mom is the order of multipole moments
 \param order_mag_bra is the order of partial magnetic derivatives on bra center, not implemented
 \param order_mag_ket is the order of partial magnetic derivatives on ket center, not implemented
 \param order_mag_total is the order of total magnetic derivatives, not implemented
 \param order_ram_bra is the order of partial derivatives w.r.t. the total rotational
        angular momentum on bra center, not implemented
 \param order_ram_ket is the order of partial derivatives w.r.t. the total rotational
        angular momentum on ket center, not implemented
 \param order_ram_total is the order of total derivatives w.r.t. the total rotational
        angular momentum, not implemented
 \param max_ncent_bra is the maximum number of differentiated centers on bra center
 \param order_geo_bra is the order of partial geometric derivatives on bra center
 \param num_atoms_bra is the number of selected atoms for differentiated centers
        on bra center, <1 means using all atoms
 \param idx_atoms_bra contains the indices of the selected atoms on bra center,
        will not be used if
 \param max_ncent_ket is the maximum number of differentiated centers on ket center
 \param order_geo_ket is the order of partial geometric derivatives on ket center
 \param num_atoms_ket is the number of selected atoms for differentiated centers
        on ket center, <1 means using all atoms
 \param idx_atoms_ket contains the indices of the selected atoms on ket center,
        will not be used if]
inbody=[line=-1
(null)]
===========
-----------
CommentScanner: /home/rof/clone/src/gen1int/gen1int_host.F90:139
input=[
 \brief evaluates the one-electron property integral matrices on manager processor
 \author Bin Gao
 \date 2012-05-09
 \param gto_type specifies the type of GTOs, should be either NON_LAO (non London atomic
        orbital), LONDON (London atomic orbital, LAO), or ROT_LAO (rotational LAO), only
        NON_LAO implemented
 \param prop_name is the name of property integrals
 \param order_mom is the order of multipole moments
 \param order_mag_bra is the order of partial magnetic derivatives on bra center, not implemented
 \param order_mag_ket is the order of partial magnetic derivatives on ket center, not implemented
 \param order_mag_total is the order of total magnetic derivatives, not implemented
 \param order_ram_bra is the order of partial derivatives w.r.t. the total rotational
        angular momentum on bra center, not implemented
 \param order_ram_ket is the order of partial derivatives w.r.t. the total rotational
        angular momentum on ket center, not implemented
 \param order_ram_total is the order of total derivatives w.r.t. the total rotational
        angular momentum, not implemented
 \param max_ncent_bra is the maximum number of differentiated centers on bra center
 \param order_geo_bra is the order of partial geometric derivatives on bra center
 \param num_atoms_bra is the number of selected atoms for differentiated centers
        on bra center, <1 means using all atoms
 \param idx_atoms_bra contains the indices of the selected atoms on bra center,
        will not be used if \var(num_atoms_bra) is <1
 \param max_ncent_ket is the maximum number of differentiated centers on ket center
 \param order_geo_ket is the order of partial geometric derivatives on ket center
 \param num_atoms_ket is the number of selected atoms for differentiated centers
        on ket center, <1 means using all atoms
 \param idx_atoms_ket contains the indices of the selected atoms on ket center,
        will not be used if \var(num_atoms_ket) is <1
 \param max_num_cent is the maximum number of differentiated centers for total
        geometric derivatives
 \param order_geo_total is the order of total geometric derivatives
 \param num_geo_atoms is the number of selected atoms chosen as the differentiated
        centers, <1 means using all atoms
 \param idx_geo_atoms contains the indices of the selected atoms, will not be used
        if \var(num_geo_atoms) is <1
 \param add_sr is for scalar-relativistic (SR) correction, not implemented
 \param add_so is for spin-orbit (SO) correction, not implemented
 \param add_london transforms the operator by the LAO type gauge-including projector, not implemented
 \param num_ints is the number of property integral matrices including various derivatives
 \param write_ints indicates if writing integral matrices on file
 \param io_viewer is the logical unit number of the viewer
 \param level_print is the level of print
 \return val_ints contains the property integral matrices
 \note the arrangement of var(val_ints) will be in the order of \var(order_mom),
       \var(order_mag_bra), ..., \var(order_geo_total), and each of them is arranged
       in the order of (xx,xy,yy,xz,yz,zz) or (xx,yx,zx,xy,yy,zy,xz,yz,zz), see
       Gen1Int library manual, for instance Section 2.2.
       Moreover, the "triangular" total geometric derivatives could be obtained
       from the unique total geometric derivatives by giving \var(max_num_cent)=\var(order_geo_total)]
brief=[line=139

]
docs=[line=140
 \param max_num_cent is the maximum number of differentiated centers for total
        geometric derivatives
 \param order_geo_total is the order of total geometric derivatives
 \param num_geo_atoms is the number of selected atoms chosen as the differentiated
        centers, <1 means using all atoms
 \param idx_geo_atoms contains the indices of the selected atoms, will not be used
        if]
inbody=[line=-1
(null)]
===========
-----------
CommentScanner: /home/rof/clone/src/gen1int/gen1int_host.F90:146
input=[
 \brief evaluates the one-electron property integral matrices on manager processor
 \author Bin Gao
 \date 2012-05-09
 \param gto_type specifies the type of GTOs, should be either NON_LAO (non London atomic
        orbital), LONDON (London atomic orbital, LAO), or ROT_LAO (rotational LAO), only
        NON_LAO implemented
 \param prop_name is the name of property integrals
 \param order_mom is the order of multipole moments
 \param order_mag_bra is the order of partial magnetic derivatives on bra center, not implemented
 \param order_mag_ket is the order of partial magnetic derivatives on ket center, not implemented
 \param order_mag_total is the order of total magnetic derivatives, not implemented
 \param order_ram_bra is the order of partial derivatives w.r.t. the total rotational
        angular momentum on bra center, not implemented
 \param order_ram_ket is the order of partial derivatives w.r.t. the total rotational
        angular momentum on ket center, not implemented
 \param order_ram_total is the order of total derivatives w.r.t. the total rotational
        angular momentum, not implemented
 \param max_ncent_bra is the maximum number of differentiated centers on bra center
 \param order_geo_bra is the order of partial geometric derivatives on bra center
 \param num_atoms_bra is the number of selected atoms for differentiated centers
        on bra center, <1 means using all atoms
 \param idx_atoms_bra contains the indices of the selected atoms on bra center,
        will not be used if \var(num_atoms_bra) is <1
 \param max_ncent_ket is the maximum number of differentiated centers on ket center
 \param order_geo_ket is the order of partial geometric derivatives on ket center
 \param num_atoms_ket is the number of selected atoms for differentiated centers
        on ket center, <1 means using all atoms
 \param idx_atoms_ket contains the indices of the selected atoms on ket center,
        will not be used if \var(num_atoms_ket) is <1
 \param max_num_cent is the maximum number of differentiated centers for total
        geometric derivatives
 \param order_geo_total is the order of total geometric derivatives
 \param num_geo_atoms is the number of selected atoms chosen as the differentiated
        centers, <1 means using all atoms
 \param idx_geo_atoms contains the indices of the selected atoms, will not be used
        if \var(num_geo_atoms) is <1
 \param add_sr is for scalar-relativistic (SR) correction, not implemented
 \param add_so is for spin-orbit (SO) correction, not implemented
 \param add_london transforms the operator by the LAO type gauge-including projector, not implemented
 \param num_ints is the number of property integral matrices including various derivatives
 \param write_ints indicates if writing integral matrices on file
 \param io_viewer is the logical unit number of the viewer
 \param level_print is the level of print
 \return val_ints contains the property integral matrices
 \note the arrangement of var(val_ints) will be in the order of \var(order_mom),
       \var(order_mag_bra), ..., \var(order_geo_total), and each of them is arranged
       in the order of (xx,xy,yy,xz,yz,zz) or (xx,yx,zx,xy,yy,zy,xz,yz,zz), see
       Gen1Int library manual, for instance Section 2.2.
       Moreover, the "triangular" total geometric derivatives could be obtained
       from the unique total geometric derivatives by giving \var(max_num_cent)=\var(order_geo_total)]
brief=[line=146

]
docs=[line=147
 \param add_sr is for scalar-relativistic (SR) correction, not implemented
 \param add_so is for spin-orbit (SO) correction, not implemented
 \param add_london transforms the operator by the LAO type gauge-including projector, not implemented
 \param num_ints is the number of property integral matrices including various derivatives
 \param write_ints indicates if writing integral matrices on file
 \param io_viewer is the logical unit number of the viewer
 \param level_print is the level of print
 \return val_ints contains the property integral matrices
 \note the arrangement of var(val_ints) will be in the order of]
inbody=[line=-1
(null)]
===========
-----------
CommentScanner: /home/rof/clone/src/gen1int/gen1int_host.F90:155
input=[
 \brief evaluates the one-electron property integral matrices on manager processor
 \author Bin Gao
 \date 2012-05-09
 \param gto_type specifies the type of GTOs, should be either NON_LAO (non London atomic
        orbital), LONDON (London atomic orbital, LAO), or ROT_LAO (rotational LAO), only
        NON_LAO implemented
 \param prop_name is the name of property integrals
 \param order_mom is the order of multipole moments
 \param order_mag_bra is the order of partial magnetic derivatives on bra center, not implemented
 \param order_mag_ket is the order of partial magnetic derivatives on ket center, not implemented
 \param order_mag_total is the order of total magnetic derivatives, not implemented
 \param order_ram_bra is the order of partial derivatives w.r.t. the total rotational
        angular momentum on bra center, not implemented
 \param order_ram_ket is the order of partial derivatives w.r.t. the total rotational
        angular momentum on ket center, not implemented
 \param order_ram_total is the order of total derivatives w.r.t. the total rotational
        angular momentum, not implemented
 \param max_ncent_bra is the maximum number of differentiated centers on bra center
 \param order_geo_bra is the order of partial geometric derivatives on bra center
 \param num_atoms_bra is the number of selected atoms for differentiated centers
        on bra center, <1 means using all atoms
 \param idx_atoms_bra contains the indices of the selected atoms on bra center,
        will not be used if \var(num_atoms_bra) is <1
 \param max_ncent_ket is the maximum number of differentiated centers on ket center
 \param order_geo_ket is the order of partial geometric derivatives on ket center
 \param num_atoms_ket is the number of selected atoms for differentiated centers
        on ket center, <1 means using all atoms
 \param idx_atoms_ket contains the indices of the selected atoms on ket center,
        will not be used if \var(num_atoms_ket) is <1
 \param max_num_cent is the maximum number of differentiated centers for total
        geometric derivatives
 \param order_geo_total is the order of total geometric derivatives
 \param num_geo_atoms is the number of selected atoms chosen as the differentiated
        centers, <1 means using all atoms
 \param idx_geo_atoms contains the indices of the selected atoms, will not be used
        if \var(num_geo_atoms) is <1
 \param add_sr is for scalar-relativistic (SR) correction, not implemented
 \param add_so is for spin-orbit (SO) correction, not implemented
 \param add_london transforms the operator by the LAO type gauge-including projector, not implemented
 \param num_ints is the number of property integral matrices including various derivatives
 \param write_ints indicates if writing integral matrices on file
 \param io_viewer is the logical unit number of the viewer
 \param level_print is the level of print
 \return val_ints contains the property integral matrices
 \note the arrangement of var(val_ints) will be in the order of \var(order_mom),
       \var(order_mag_bra), ..., \var(order_geo_total), and each of them is arranged
       in the order of (xx,xy,yy,xz,yz,zz) or (xx,yx,zx,xy,yy,zy,xz,yz,zz), see
       Gen1Int library manual, for instance Section 2.2.
       Moreover, the "triangular" total geometric derivatives could be obtained
       from the unique total geometric derivatives by giving \var(max_num_cent)=\var(order_geo_total)]
brief=[line=155

]
docs=[line=156
(null)]
inbody=[line=-1
(null)]
===========
-----------
CommentScanner: /home/rof/clone/src/gen1int/gen1int_host.F90:156
input=[
 \brief evaluates the one-electron property integral matrices on manager processor
 \author Bin Gao
 \date 2012-05-09
 \param gto_type specifies the type of GTOs, should be either NON_LAO (non London atomic
        orbital), LONDON (London atomic orbital, LAO), or ROT_LAO (rotational LAO), only
        NON_LAO implemented
 \param prop_name is the name of property integrals
 \param order_mom is the order of multipole moments
 \param order_mag_bra is the order of partial magnetic derivatives on bra center, not implemented
 \param order_mag_ket is the order of partial magnetic derivatives on ket center, not implemented
 \param order_mag_total is the order of total magnetic derivatives, not implemented
 \param order_ram_bra is the order of partial derivatives w.r.t. the total rotational
        angular momentum on bra center, not implemented
 \param order_ram_ket is the order of partial derivatives w.r.t. the total rotational
        angular momentum on ket center, not implemented
 \param order_ram_total is the order of total derivatives w.r.t. the total rotational
        angular momentum, not implemented
 \param max_ncent_bra is the maximum number of differentiated centers on bra center
 \param order_geo_bra is the order of partial geometric derivatives on bra center
 \param num_atoms_bra is the number of selected atoms for differentiated centers
        on bra center, <1 means using all atoms
 \param idx_atoms_bra contains the indices of the selected atoms on bra center,
        will not be used if \var(num_atoms_bra) is <1
 \param max_ncent_ket is the maximum number of differentiated centers on ket center
 \param order_geo_ket is the order of partial geometric derivatives on ket center
 \param num_atoms_ket is the number of selected atoms for differentiated centers
        on ket center, <1 means using all atoms
 \param idx_atoms_ket contains the indices of the selected atoms on ket center,
        will not be used if \var(num_atoms_ket) is <1
 \param max_num_cent is the maximum number of differentiated centers for total
        geometric derivatives
 \param order_geo_total is the order of total geometric derivatives
 \param num_geo_atoms is the number of selected atoms chosen as the differentiated
        centers, <1 means using all atoms
 \param idx_geo_atoms contains the indices of the selected atoms, will not be used
        if \var(num_geo_atoms) is <1
 \param add_sr is for scalar-relativistic (SR) correction, not implemented
 \param add_so is for spin-orbit (SO) correction, not implemented
 \param add_london transforms the operator by the LAO type gauge-including projector, not implemented
 \param num_ints is the number of property integral matrices including various derivatives
 \param write_ints indicates if writing integral matrices on file
 \param io_viewer is the logical unit number of the viewer
 \param level_print is the level of print
 \return val_ints contains the property integral matrices
 \note the arrangement of var(val_ints) will be in the order of \var(order_mom),
       \var(order_mag_bra), ..., \var(order_geo_total), and each of them is arranged
       in the order of (xx,xy,yy,xz,yz,zz) or (xx,yx,zx,xy,yy,zy,xz,yz,zz), see
       Gen1Int library manual, for instance Section 2.2.
       Moreover, the "triangular" total geometric derivatives could be obtained
       from the unique total geometric derivatives by giving \var(max_num_cent)=\var(order_geo_total)]
brief=[line=156

       in the order of (xx,xy,yy,xz,yz,zz) or (xx,yx,zx,xy,yy,zy,xz,yz,zz), see
       Gen1Int library manual, for instance Section 2.2.
       Moreover, the "triangular" total geometric derivatives could be obtained
       from the unique total geometric derivatives by giving]
docs=[line=160
(null)]
inbody=[line=-1
(null)]
===========
-----------
CommentScanner: /home/rof/clone/src/gen1int/gen1int_host.F90:160
input=[
 \brief evaluates the one-electron property integral matrices on manager processor
 \author Bin Gao
 \date 2012-05-09
 \param gto_type specifies the type of GTOs, should be either NON_LAO (non London atomic
        orbital), LONDON (London atomic orbital, LAO), or ROT_LAO (rotational LAO), only
        NON_LAO implemented
 \param prop_name is the name of property integrals
 \param order_mom is the order of multipole moments
 \param order_mag_bra is the order of partial magnetic derivatives on bra center, not implemented
 \param order_mag_ket is the order of partial magnetic derivatives on ket center, not implemented
 \param order_mag_total is the order of total magnetic derivatives, not implemented
 \param order_ram_bra is the order of partial derivatives w.r.t. the total rotational
        angular momentum on bra center, not implemented
 \param order_ram_ket is the order of partial derivatives w.r.t. the total rotational
        angular momentum on ket center, not implemented
 \param order_ram_total is the order of total derivatives w.r.t. the total rotational
        angular momentum, not implemented
 \param max_ncent_bra is the maximum number of differentiated centers on bra center
 \param order_geo_bra is the order of partial geometric derivatives on bra center
 \param num_atoms_bra is the number of selected atoms for differentiated centers
        on bra center, <1 means using all atoms
 \param idx_atoms_bra contains the indices of the selected atoms on bra center,
        will not be used if \var(num_atoms_bra) is <1
 \param max_ncent_ket is the maximum number of differentiated centers on ket center
 \param order_geo_ket is the order of partial geometric derivatives on ket center
 \param num_atoms_ket is the number of selected atoms for differentiated centers
        on ket center, <1 means using all atoms
 \param idx_atoms_ket contains the indices of the selected atoms on ket center,
        will not be used if \var(num_atoms_ket) is <1
 \param max_num_cent is the maximum number of differentiated centers for total
        geometric derivatives
 \param order_geo_total is the order of total geometric derivatives
 \param num_geo_atoms is the number of selected atoms chosen as the differentiated
        centers, <1 means using all atoms
 \param idx_geo_atoms contains the indices of the selected atoms, will not be used
        if \var(num_geo_atoms) is <1
 \param add_sr is for scalar-relativistic (SR) correction, not implemented
 \param add_so is for spin-orbit (SO) correction, not implemented
 \param add_london transforms the operator by the LAO type gauge-including projector, not implemented
 \param num_ints is the number of property integral matrices including various derivatives
 \param write_ints indicates if writing integral matrices on file
 \param io_viewer is the logical unit number of the viewer
 \param level_print is the level of print
 \return val_ints contains the property integral matrices
 \note the arrangement of var(val_ints) will be in the order of \var(order_mom),
       \var(order_mag_bra), ..., \var(order_geo_total), and each of them is arranged
       in the order of (xx,xy,yy,xz,yz,zz) or (xx,yx,zx,xy,yy,zy,xz,yz,zz), see
       Gen1Int library manual, for instance Section 2.2.
       Moreover, the "triangular" total geometric derivatives could be obtained
       from the unique total geometric derivatives by giving \var(max_num_cent)=\var(order_geo_total)]
brief=[line=160
(null)]
docs=[line=160
(null)]
inbody=[line=-1
(null)]
===========
-----------
CommentScanner: /home/rof/clone/src/gen1int/gen1int_host.F90:335
input=[
 \brief evaluates the one-electron property expectation values on manager processor
 \author Bin Gao
 \date 2012-05-09
 \param num_dens is the number of AO density matrices
 \param ao_dens contains the AO density matrices
 \param write_expt indicates if writing expectation values on file
 \param io_viewer is the logical unit number of the viewer
 \param level_print is the level of print
 \return val_expt contains the expectation values
 \note please see the comments of \fn(gen1int_host_get_int) of other arguments,
       \var(val_expt) should be zero by users before calculations]
brief=[line=335
evaluates the one-electron property expectation values on manager processor
]
docs=[line=336
 \author Bin Gao
 \date 2012-05-09
 \param num_dens is the number of AO density matrices
 \param ao_dens contains the AO density matrices
 \param write_expt indicates if writing expectation values on file
 \param io_viewer is the logical unit number of the viewer
 \param level_print is the level of print
 \return val_expt contains the expectation values
 \note please see the comments of]
inbody=[line=-1
(null)]
===========
-----------
CommentScanner: /home/rof/clone/src/gen1int/gen1int_host.F90:345
input=[
 \brief evaluates the one-electron property expectation values on manager processor
 \author Bin Gao
 \date 2012-05-09
 \param num_dens is the number of AO density matrices
 \param ao_dens contains the AO density matrices
 \param write_expt indicates if writing expectation values on file
 \param io_viewer is the logical unit number of the viewer
 \param level_print is the level of print
 \return val_expt contains the expectation values
 \note please see the comments of \fn(gen1int_host_get_int) of other arguments,
       \var(val_expt) should be zero by users before calculations]
brief=[line=345
(null)]
docs=[line=345
(null)]
inbody=[line=-1
(null)]
===========
-----------
CommentScanner: /home/rof/clone/src/gen1int/gen1int_host.F90:548
input=[
 \brief reads the information of cube file and initializes the information
        for cube files; the following keywords should be added into **WAVE FUNCTIONS
        in DALTON.INP/DIRAC.INP:
        *CUBE
        .DENSITY
        .HOMO
        .LUMO
        .MO
        1,5-9,12
        .FORMAT
        GAUSSIAN
        .ORIGIN
        -2.0  -4.0   -5.0
        .INCREMENT
        100    0.0    0.0    0.1  #of increments in the slowest running direction
         80    0.0    0.1    0.0
         40    0.1    0.0    0.0  #of increments in the fastest running directio
        where .DENSITY, .HOMO, .LUMO, and .MO (followed by the indices of molecular orbtials)
        are not all necessarily needed
 \author Bin Gao
 \date 2012-03-09
 \param io_input is the logical unit number of standard input
 \param io_viewer is the logical unit number of the viewer
 \param word is the keyword from input file]
brief=[line=548
reads the information of cube file and initializes the information
        for cube files; the following keywords should be added into **WAVE FUNCTIONS
        in DALTON.INP/DIRAC.INP:
        *CUBE
        .DENSITY
        .HOMO
        .LUMO
        .MO
        1,5-9,12
        .FORMAT
        GAUSSIAN
        .ORIGIN
        -2.0  -4.0   -5.0
        .INCREMENT
        100    0.0    0.0    0.1  #of increments in the slowest running direction
         80    0.0    0.1    0.0
         40    0.1    0.0    0.0  #of increments in the fastest running directio
        where .DENSITY, .HOMO, .LUMO, and .MO (followed by the indices of molecular orbtials)
        are not all necessarily needed
]
docs=[line=567
 \author Bin Gao
 \date 2012-03-09
 \param io_input is the logical unit number of standard input
 \param io_viewer is the logical unit number of the viewer
 \param word is the keyword from input file ]
inbody=[line=-1
(null)]
===========
-----------
CommentScanner: /home/rof/clone/src/gen1int/gen1int_host.F90:675
input=[
 \brief generates the cube file of the electron density and/or molecular orbitals
        using Gen1Int library
 \author Bin Gao
 \date 2012-03-09
 \param len_work is the length of Dalton/Dirac workspace
 \param wrk_space is the Dalton/Dirac workspace
 \param io_viewer is the logical unit number of the viewer
 \param level_print is the level of print]
brief=[line=675
generates the cube file of the electron density and/or molecular orbitals
        using Gen1Int library
]
docs=[line=677
 \author Bin Gao
 \date 2012-03-09
 \param len_work is the length of Dalton/Dirac workspace
 \param wrk_space is the Dalton/Dirac workspace
 \param io_viewer is the logical unit number of the viewer
 \param level_print is the level of print ]
inbody=[line=-1
(null)]
===========
-----------
CommentScanner: /home/rof/clone/src/gen1int/gen1int_host.F90:1020
input=[
 \brief frees the space taken by the cube files
 \author Bin Gao
 \date 2012-05-14]
brief=[line=1020
frees the space taken by the cube files
]
docs=[line=1021
 \author Bin Gao
 \date 2012-05-14 ]
inbody=[line=-1
(null)]
===========
-----------
CommentScanner: /home/rof/clone/src/gen1int/gen1int_host.F90:1039
input=[
 \brief terminates Gen1Int interface after all calculations
 \author Bin Gao
 \date 2011-10-02]
brief=[line=1039
terminates Gen1Int interface after all calculations
]
docs=[line=1040
 \author Bin Gao
 \date 2011-10-02 ]
inbody=[line=-1
(null)]
===========
-----------
CommentScanner: /home/rof/clone/src/gen1int/gen1int_host.F90:1049
input=[
 \brief test suite of Gen1Int interface, enabled by adding the following lines
        in DALTON.INP/DIRAC.INP
        **INTEGRAL
        .GENINT
 \author Bin Gao
 \date 2011-10-04
 \param len_work is the length of Dalton/Dirac workspace
 \param wrk_space is the Dalton/Dirac workspace
 \param io_viewer is the logical unit number of the viewer
 \param level_print is the level of print]
brief=[line=1049
test suite of Gen1Int interface, enabled by adding the following lines
        in DALTON.INP/DIRAC.INP
        **INTEGRAL
        .GENINT
]
docs=[line=1053
 \author Bin Gao
 \date 2011-10-04
 \param len_work is the length of Dalton/Dirac workspace
 \param wrk_space is the Dalton/Dirac workspace
 \param io_viewer is the logical unit number of the viewer
 \param level_print is the level of print ]
inbody=[line=-1
(null)]
===========
-----------
CommentScanner: /home/rof/clone/src/gen1int/gen1int_host.F90:1391
input=[
 \brief creates the operator of property integrals, and broadcasts input
        arguments to worker processors
 \author Bin Gao
 \date 2012-05-09
 \return prop_comp is the operator of property integrals with non-zero components
 \note see \fn(gen1int_host_get_int) for the explanation of other arguments]
brief=[line=1391
creates the operator of property integrals, and broadcasts input
        arguments to worker processors
]
docs=[line=1393
 \author Bin Gao
 \date 2012-05-09
 \return prop_comp is the operator of property integrals with non-zero components
 \note see]
inbody=[line=-1
(null)]
===========
-----------
CommentScanner: /home/rof/clone/src/gen1int/gen1int_host.F90:1548
input=[
 \brief creates N-ary tree for geometric derivatives on manager processor, and broadcasts
        input arguments to worker processors
 \author Bin Gao
 \date 2012-05-09
 \return nary_tree_bra is the N-ary tree for geometric derivatives on bra center
 \return nary_tree_ket is the N-ary tree for geometric derivatives on ket center
 \return nary_tree_total is the N-ary tree for total geometric derivatives
 \note see \fn(gen1int_host_get_int) for the explanation of other arguments]
brief=[line=1548
creates N-ary tree for geometric derivatives on manager processor, and broadcasts
        input arguments to worker processors
]
docs=[line=1550
 \author Bin Gao
 \date 2012-05-09
 \return nary_tree_bra is the N-ary tree for geometric derivatives on bra center
 \return nary_tree_ket is the N-ary tree for geometric derivatives on ket center
 \return nary_tree_total is the N-ary tree for total geometric derivatives
 \note see]
inbody=[line=-1
(null)]
===========
-----------
CommentScanner: /home/rof/clone/src/gen1int/gen1int_host.F90:1718
input=[
 \brief gets the atomic orbital (AO) density matrix
 \author Bin Gao
 \date 2012-03-09
 \param len_work is the length of Dalton/Dirac workspace
 \param wrk_space is the Dalton/Dirac workspace
 \return ao_dens is the AO density matrix]
brief=[line=1718
gets the atomic orbital (AO) density matrix
]
docs=[line=1719
 \author Bin Gao
 \date 2012-03-09
 \param len_work is the length of Dalton/Dirac workspace
 \param wrk_space is the Dalton/Dirac workspace
 \return ao_dens is the AO density matrix ]
inbody=[line=-1
(null)]
===========
Preprocessing /home/rof/clone/src/gen1int/gen1int_host.h...
Parsing file /home/rof/clone/src/gen1int/gen1int_host.h...
Preprocessing /home/rof/clone/src/gen1int/gen1int_matrix.F90...
Parsing file /home/rof/clone/src/gen1int/gen1int_matrix.F90...
-----------
CommentScanner: /home/rof/clone/src/gen1int/gen1int_matrix.F90:31
input=[
 \brief matrix module used in Gen1Int interface
 \note the reason of introducing matrix type is due to other codes (like OpenRSP) ask
       for a matrix type output, in order to maintain only one Gen1Int interface, I
       have therefore introduced such matrix module (or wrapper); users who would like
       to have their results in an array could use \fn(MatAssociate) and \fn(MatNullify)
       subroutines
 \author Bin Gao
 \date 2011-12-10]
brief=[line=31
matrix module used in Gen1Int interface
]
docs=[line=32
 \note the reason of introducing matrix type is due to other codes (like OpenRSP) ask
       for a matrix type output, in order to maintain only one Gen1Int interface, I
       have therefore introduced such matrix module (or wrapper); users who would like
       to have their results in an array could use
       subroutines
 \author Bin Gao
 \date 2011-12-10 ]
inbody=[line=-1
(null)]
===========
-----------
CommentScanner: /home/rof/clone/src/gen1int/gen1int_matrix.F90:332
input=[
 \brief associates the matrix element storage to Dalton/dirac workspace
 \author Bin Gao
 \date 2011-12-10
 \param work_alpha is the Dalton/Dirac workspace
 \param num_row is the number of rows
 \param triangular indicates if the matrix element storage is in triangular format
 \param symmetric indicates if the matrix is symmetric or anti-symmetric in triangular format
 \return A is the matrix
 \return info_mat (/=0) indicates error happened when associating the matrix elements]
brief=[line=332
associates the matrix element storage to Dalton/dirac workspace
]
docs=[line=333
 \author Bin Gao
 \date 2011-12-10
 \param work_alpha is the Dalton/Dirac workspace
 \param num_row is the number of rows
 \param triangular indicates if the matrix element storage is in triangular format
 \param symmetric indicates if the matrix is symmetric or anti-symmetric in triangular format
 \return A is the matrix
 \return info_mat (/=0) indicates error happened when associating the matrix elements ]
inbody=[line=-1
(null)]
===========
-----------
CommentScanner: /home/rof/clone/src/gen1int/gen1int_matrix.F90:374
input=[
 \brief deassociates the matrix element storage to Dalton/dirac workspace
 \author Bin Gao
 \date 2011-12-10
 \param A is the matrix]
brief=[line=374
deassociates the matrix element storage to Dalton/dirac workspace
]
docs=[line=375
 \author Bin Gao
 \date 2011-12-10
 \param A is the matrix ]
inbody=[line=-1
(null)]
===========
-----------
CommentScanner: /home/rof/clone/src/gen1int/gen1int_matrix.F90:387
input=[
 \brief visualizes the information of a matrix
 \author Bin Gao
 \date 2012-01-17
 \param A is the matrix
 \param io_viewer is the logical unit number of the viewer]
brief=[line=387
visualizes the information of a matrix
]
docs=[line=388
 \author Bin Gao
 \date 2012-01-17
 \param A is the matrix
 \param io_viewer is the logical unit number of the viewer ]
inbody=[line=-1
(null)]
===========
-----------
CommentScanner: /home/rof/clone/src/gen1int/gen1int_matrix.F90:468
input=[
 \brief inserts a block of values into a matrix
 \author Bin Gao
 \date 2012-01-17
 \param min_row_idx is the minimum row index
 \param max_row_idx is the maximum row index
 \param min_col_idx is the minimum column index
 \param max_col_idx is the maximum column index
 \param values contains the block of values
 \param trans indicates if transposing the values
 \return A is the matrix]
brief=[line=468
inserts a block of values into a matrix
]
docs=[line=469
 \author Bin Gao
 \date 2012-01-17
 \param min_row_idx is the minimum row index
 \param max_row_idx is the maximum row index
 \param min_col_idx is the minimum column index
 \param max_col_idx is the maximum column index
 \param values contains the block of values
 \param trans indicates if transposing the values
 \return A is the matrix ]
inbody=[line=-1
(null)]
===========
-----------
CommentScanner: /home/rof/clone/src/gen1int/gen1int_matrix.F90:538
input=[
 \brief gets a block of values from a matrix
 \author Bin Gao
 \date 2012-01-17
 \param A is the matrix
 \param min_row_idx is the minimum row index
 \param max_row_idx is the maximum row index
 \param min_col_idx is the minimum column index
 \param max_col_idx is the maximum column index
 \return values contains the block of values]
brief=[line=538
gets a block of values from a matrix
]
docs=[line=539
 \author Bin Gao
 \date 2012-01-17
 \param A is the matrix
 \param min_row_idx is the minimum row index
 \param max_row_idx is the maximum row index
 \param min_col_idx is the minimum column index
 \param max_col_idx is the maximum column index
 \return values contains the block of values ]
inbody=[line=-1
(null)]
===========
-----------
CommentScanner: /home/rof/clone/src/gen1int/gen1int_matrix.F90:598
input=[
 \brief gets the trace of the product of a block of values and the
        corresponding part of a matrix
 \author Bin Gao
 \date 2012-01-17
 \param A is the matrix
 \param min_row_idx is the minimum row index
 \param max_row_idx is the maximum row index
 \param min_col_idx is the minimum column index
 \param max_col_idx is the maximum column index
 \param values contains the block of values
 \param trans indicates if transposing the values
 \return trace is the updated trace]
brief=[line=598
gets the trace of the product of a block of values and the
        corresponding part of a matrix
]
docs=[line=600
 \author Bin Gao
 \date 2012-01-17
 \param A is the matrix
 \param min_row_idx is the minimum row index
 \param max_row_idx is the maximum row index
 \param min_col_idx is the minimum column index
 \param max_col_idx is the maximum column index
 \param values contains the block of values
 \param trans indicates if transposing the values
 \return trace is the updated trace ]
inbody=[line=-1
(null)]
===========
-----------
CommentScanner: /home/rof/clone/src/gen1int/gen1int_matrix.F90:695
input=[
 \brief creates a matrix
 \author Bin Gao
 \date 2012-01-20
 \param num_row is the number of rows
 \param num_col is the number of columns
 \param triangular indicates if the matrix element storage is in triangular format
 \param symmetric indicates if the matrix is symmetric or anti-symmetric in triangular format
 \return A is the matrix
 \return info_mat (/=0) indicates error happened when creating the matrix]
brief=[line=695
creates a matrix
]
docs=[line=696
 \author Bin Gao
 \date 2012-01-20
 \param num_row is the number of rows
 \param num_col is the number of columns
 \param triangular indicates if the matrix element storage is in triangular format
 \param symmetric indicates if the matrix is symmetric or anti-symmetric in triangular format
 \return A is the matrix
 \return info_mat (/=0) indicates error happened when creating the matrix ]
inbody=[line=-1
(null)]
===========
-----------
CommentScanner: /home/rof/clone/src/gen1int/gen1int_matrix.F90:781
input=[
 \brief frees space taken by a matrix
 \author Bin Gao
 \date 2012-01-20
 \return A is the matrix]
brief=[line=781
frees space taken by a matrix
]
docs=[line=782
 \author Bin Gao
 \date 2012-01-20
 \return A is the matrix ]
inbody=[line=-1
(null)]
===========
-----------
CommentScanner: /home/rof/clone/src/gen1int/gen1int_matrix.F90:795
input=[
 \brief checks if the elements of a matrix are almost equal to those of a given array
 \author Bin Gao
 \date 2012-01-20
 \param A is the matrix
 \param values is the array
 \param io_viewer is the logical unit number of the viewer
 \param triangular indicates if the array is in triangular format
 \param symmetric indicates if the array is symmetric or anti-symmetric in triangular format
 \param threshold is the threshold for comparison
 \param ratio_thrsh is the threshold of ratio between the matrix element and array
 \return almost_equal indicates if the elements of the matrix are almost equal to
         those of the array]
brief=[line=795
checks if the elements of a matrix are almost equal to those of a given array
]
docs=[line=796
 \author Bin Gao
 \date 2012-01-20
 \param A is the matrix
 \param values is the array
 \param io_viewer is the logical unit number of the viewer
 \param triangular indicates if the array is in triangular format
 \param symmetric indicates if the array is symmetric or anti-symmetric in triangular format
 \param threshold is the threshold for comparison
 \param ratio_thrsh is the threshold of ratio between the matrix element and array
 \return almost_equal indicates if the elements of the matrix are almost equal to
         those of the array ]
inbody=[line=-1
(null)]
===========
-----------
CommentScanner: /home/rof/clone/src/gen1int/gen1int_matrix.F90:1012
input=[
 \brief test suite of matrix module
 \author Bin Gao
 \date 2012-01-20
 \param test_failed indicates if tests failed
 \param io_viewer is the logical unit number of the viewer
 \param level_print is the level of print
 \param threshold is the threshold for comparison]
brief=[line=1012
test suite of matrix module
]
docs=[line=1013
 \author Bin Gao
 \date 2012-01-20
 \param test_failed indicates if tests failed
 \param io_viewer is the logical unit number of the viewer
 \param level_print is the level of print
 \param threshold is the threshold for comparison ]
inbody=[line=-1
(null)]
===========
Preprocessing /home/rof/clone/src/gen1int/gen1int_shell.F90...
Parsing file /home/rof/clone/src/gen1int/gen1int_shell.F90...
-----------
CommentScanner: /home/rof/clone/src/gen1int/gen1int_shell.F90:47
input=[
 \brief defines the AO sub-shell used in Gen1Int interface and corresponding subroutines
 \author Bin Gao
 \date 2011-10-02]
brief=[line=47
defines the AO sub-shell used in Gen1Int interface and corresponding subroutines
]
docs=[line=48
 \author Bin Gao
 \date 2011-10-02 ]
inbody=[line=-1
(null)]
===========
-----------
CommentScanner: /home/rof/clone/src/gen1int/gen1int_shell.F90:106
input=[
 \brief creates an AO sub-shell
 \author Bin Gao
 \date 2011-10-03
 \param spher_gto indicates if spherical GTOs
 \param idx_cent is the index of atomic center where this AO sub-shell locates
 \param coord_cent contains the coordinates of the atomic center
 \param ang_num is the angular number
 \param num_prim is the number of primitive GTOs
 \param exponents contains the exponents of primitive GTOs
 \param num_contr is the number of contractions
 \param contr_coef contains the contraction coefficients
 \param powers contains the Cartesian powers if Cartesian GTOs
 \param last_shell is the last sub-shell before this AO sub-shell
 \return sub_shell is the initialized AO sub-shell]
brief=[line=106
creates an AO sub-shell
]
docs=[line=107
 \author Bin Gao
 \date 2011-10-03
 \param spher_gto indicates if spherical GTOs
 \param idx_cent is the index of atomic center where this AO sub-shell locates
 \param coord_cent contains the coordinates of the atomic center
 \param ang_num is the angular number
 \param num_prim is the number of primitive GTOs
 \param exponents contains the exponents of primitive GTOs
 \param num_contr is the number of contractions
 \param contr_coef contains the contraction coefficients
 \param powers contains the Cartesian powers if Cartesian GTOs
 \param last_shell is the last sub-shell before this AO sub-shell
 \return sub_shell is the initialized AO sub-shell ]
inbody=[line=-1
(null)]
===========
-----------
CommentScanner: /home/rof/clone/src/gen1int/gen1int_shell.F90:299
input=[
 \brief visualizes the information of several AO sub-shells
 \author Bin Gao
 \date 2011-10-03
 \param num_shells is the number of AO sub-shells
 \param sub_shells are the AO sub-shells
 \param io_viewer is the logical unit number of the viewer]
brief=[line=299
visualizes the information of several AO sub-shells
]
docs=[line=300
 \author Bin Gao
 \date 2011-10-03
 \param num_shells is the number of AO sub-shells
 \param sub_shells are the AO sub-shells
 \param io_viewer is the logical unit number of the viewer ]
inbody=[line=-1
(null)]
===========
-----------
CommentScanner: /home/rof/clone/src/gen1int/gen1int_shell.F90:345
input=[
 \brief gets the number of atomic orbitals of an AO sub-shell
 \author Bin Gao
 \date 2011-10-04
 \param sub_shell is the AO sub-shell
 \return num_ao is the number of atomic orbitals]
brief=[line=345
gets the number of atomic orbitals of an AO sub-shell
]
docs=[line=346
 \author Bin Gao
 \date 2011-10-04
 \param sub_shell is the AO sub-shell
 \return num_ao is the number of atomic orbitals ]
inbody=[line=-1
(null)]
===========
-----------
CommentScanner: /home/rof/clone/src/gen1int/gen1int_shell.F90:356
input=[
 \brief gets the number of contractions of an AO sub-shell
 \author Bin Gao
 \date 2011-10-04
 \param sub_shell is the AO sub-shell
 \return num_contr is the number of contractions]
brief=[line=356
gets the number of contractions of an AO sub-shell
]
docs=[line=357
 \author Bin Gao
 \date 2011-10-04
 \param sub_shell is the AO sub-shell
 \return num_contr is the number of contractions ]
inbody=[line=-1
(null)]
===========
-----------
CommentScanner: /home/rof/clone/src/gen1int/gen1int_shell.F90:367
input=[
 \brief gets the indices of the first and last orbtials of an AO sub-shell
 \author Bin Gao
 \date 2011-10-06
 \param sub_shell is the AO sub-shell
 \return idx_first is the index of the first orbital
 \return idx_last is the index of the last orbital]
brief=[line=367
gets the indices of the first and last orbtials of an AO sub-shell
]
docs=[line=368
 \author Bin Gao
 \date 2011-10-06
 \param sub_shell is the AO sub-shell
 \return idx_first is the index of the first orbital
 \return idx_last is the index of the last orbital ]
inbody=[line=-1
(null)]
===========
-----------
CommentScanner: /home/rof/clone/src/gen1int/gen1int_shell.F90:381
input=[
 \brief calculates property integral matrices and/or expectation values for
        given AO sub-shells on bra and ket centers
 \author Bin Gao and Radovan Bast
 \date 2011-10-07
 \param num_shells_bra is the number of AO sub-shells on bra center
 \param sub_shells_bra are the AO sub-shells on bra center
 \param num_shells_ket is the number of AO sub-shells on ket center
 \param sub_shells_ket are the AO sub-shells on ket center
 \param same_braket indicates if the AO sub-shells are the same on bra and ket centers
 \param one_prop contains the information of one-electron property integrals
 \param nary_tree_bra is the N-ary tree for geometric derivatives on bra center
 \param nary_tree_ket is the N-ary tree for geometric derivatives on ket center
 \param nary_tree_total is the N-ary tree for total geometric derivatives
 \param api_comm is the MPI communicator
 \param num_prop is the number of property integrals including various derivatives (except
        geometric derivatives)
 \param num_geo_bra is number of geometric derivatives on bra center
 \param num_geo_ket is number of geometric derivatives on ket center
 \param num_geo_total is number of total geometric derivatives
 \param num_dens is the number of AO density matrices
 \param ao_dens contains the AO density matrices
 \return val_ints contains the integral matrices
 \return val_expt contains the expectation values
 \note the arrangement of var(val_ints) and \var(val_expt) will be in the order of
       \var(order_mom), \var(order_mag_bra), ..., \var(order_geo_total), and each of
       them is arranged in the order of (xx,xy,yy,xz,yz,zz) or (xx,yx,zx,xy,yy,zy,xz,yz,zz),
       see Gen1Int library manual, for instance Section 2.2;
       \var(val_expt) should be zero by users before calculations]
brief=[line=381
calculates property integral matrices and/or expectation values for
        given AO sub-shells on bra and ket centers
]
docs=[line=383
 \author Bin Gao and Radovan Bast
 \date 2011-10-07
 \param num_shells_bra is the number of AO sub-shells on bra center
 \param sub_shells_bra are the AO sub-shells on bra center
 \param num_shells_ket is the number of AO sub-shells on ket center
 \param sub_shells_ket are the AO sub-shells on ket center
 \param same_braket indicates if the AO sub-shells are the same on bra and ket centers
 \param one_prop contains the information of one-electron property integrals
 \param nary_tree_bra is the N-ary tree for geometric derivatives on bra center
 \param nary_tree_ket is the N-ary tree for geometric derivatives on ket center
 \param nary_tree_total is the N-ary tree for total geometric derivatives
 \param api_comm is the MPI communicator
 \param num_prop is the number of property integrals including various derivatives (except
        geometric derivatives)
 \param num_geo_bra is number of geometric derivatives on bra center
 \param num_geo_ket is number of geometric derivatives on ket center
 \param num_geo_total is number of total geometric derivatives
 \param num_dens is the number of AO density matrices
 \param ao_dens contains the AO density matrices
 \return val_ints contains the integral matrices
 \return val_expt contains the expectation values
 \note the arrangement of var(val_ints) and]
inbody=[line=-1
(null)]
===========
-----------
CommentScanner: /home/rof/clone/src/gen1int/gen1int_shell.F90:405
input=[
 \brief calculates property integral matrices and/or expectation values for
        given AO sub-shells on bra and ket centers
 \author Bin Gao and Radovan Bast
 \date 2011-10-07
 \param num_shells_bra is the number of AO sub-shells on bra center
 \param sub_shells_bra are the AO sub-shells on bra center
 \param num_shells_ket is the number of AO sub-shells on ket center
 \param sub_shells_ket are the AO sub-shells on ket center
 \param same_braket indicates if the AO sub-shells are the same on bra and ket centers
 \param one_prop contains the information of one-electron property integrals
 \param nary_tree_bra is the N-ary tree for geometric derivatives on bra center
 \param nary_tree_ket is the N-ary tree for geometric derivatives on ket center
 \param nary_tree_total is the N-ary tree for total geometric derivatives
 \param api_comm is the MPI communicator
 \param num_prop is the number of property integrals including various derivatives (except
        geometric derivatives)
 \param num_geo_bra is number of geometric derivatives on bra center
 \param num_geo_ket is number of geometric derivatives on ket center
 \param num_geo_total is number of total geometric derivatives
 \param num_dens is the number of AO density matrices
 \param ao_dens contains the AO density matrices
 \return val_ints contains the integral matrices
 \return val_expt contains the expectation values
 \note the arrangement of var(val_ints) and \var(val_expt) will be in the order of
       \var(order_mom), \var(order_mag_bra), ..., \var(order_geo_total), and each of
       them is arranged in the order of (xx,xy,yy,xz,yz,zz) or (xx,yx,zx,xy,yy,zy,xz,yz,zz),
       see Gen1Int library manual, for instance Section 2.2;
       \var(val_expt) should be zero by users before calculations]
brief=[line=405

       them is arranged in the order of (xx,xy,yy,xz,yz,zz) or (xx,yx,zx,xy,yy,zy,xz,yz,zz),
       see Gen1Int library manual, for instance Section 2.2;
]
docs=[line=408
(null)]
inbody=[line=-1
(null)]
===========
-----------
CommentScanner: /home/rof/clone/src/gen1int/gen1int_shell.F90:408
input=[
 \brief calculates property integral matrices and/or expectation values for
        given AO sub-shells on bra and ket centers
 \author Bin Gao and Radovan Bast
 \date 2011-10-07
 \param num_shells_bra is the number of AO sub-shells on bra center
 \param sub_shells_bra are the AO sub-shells on bra center
 \param num_shells_ket is the number of AO sub-shells on ket center
 \param sub_shells_ket are the AO sub-shells on ket center
 \param same_braket indicates if the AO sub-shells are the same on bra and ket centers
 \param one_prop contains the information of one-electron property integrals
 \param nary_tree_bra is the N-ary tree for geometric derivatives on bra center
 \param nary_tree_ket is the N-ary tree for geometric derivatives on ket center
 \param nary_tree_total is the N-ary tree for total geometric derivatives
 \param api_comm is the MPI communicator
 \param num_prop is the number of property integrals including various derivatives (except
        geometric derivatives)
 \param num_geo_bra is number of geometric derivatives on bra center
 \param num_geo_ket is number of geometric derivatives on ket center
 \param num_geo_total is number of total geometric derivatives
 \param num_dens is the number of AO density matrices
 \param ao_dens contains the AO density matrices
 \return val_ints contains the integral matrices
 \return val_expt contains the expectation values
 \note the arrangement of var(val_ints) and \var(val_expt) will be in the order of
       \var(order_mom), \var(order_mag_bra), ..., \var(order_geo_total), and each of
       them is arranged in the order of (xx,xy,yy,xz,yz,zz) or (xx,yx,zx,xy,yy,zy,xz,yz,zz),
       see Gen1Int library manual, for instance Section 2.2;
       \var(val_expt) should be zero by users before calculations]
brief=[line=408
(null)]
docs=[line=408
(null)]
inbody=[line=-1
(null)]
===========
-----------
CommentScanner: /home/rof/clone/src/gen1int/gen1int_shell.F90:1166
input=[
 \brief calculates property integrand matrices and/or expectation values for
        given AO sub-shells on bra and ket centers
 \author Bin Gao and Radovan Bast
 \date 2012-05-15
 \param num_shells_bra is the number of AO sub-shells on bra center
 \param sub_shells_bra are the AO sub-shells on bra center
 \param num_shells_ket is the number of AO sub-shells on ket center
 \param sub_shells_ket are the AO sub-shells on ket center
 \param same_braket indicates if the AO sub-shells are the same on bra and ket centers
 \param one_prop contains the information of one-electron property integrals
 \param nary_tree_bra is the N-ary tree for geometric derivatives on bra center
 \param nary_tree_ket is the N-ary tree for geometric derivatives on ket center
 \param nary_tree_total is the N-ary tree for total geometric derivatives
 \param api_comm is the MPI communicator
 \param num_points is the number of grid points
 \param grid_points contains the coordinates of grid points
 \param num_dens is the number of AO density matrices
 \param ao_dens contains the AO density matrices
 \param num_prop is the number of property integrals including various derivatives (except
        geometric derivatives)
 \param num_geo_bra is number of geometric derivatives on bra center
 \param num_geo_ket is number of geometric derivatives on ket center
 \param num_geo_total is number of total geometric derivatives
 \param io_viewer is the logical unit number of the viewer
 \param level_print is the level of print
 \return val_expt contains the one-electron property intergrands contracted with AO density matrices
 \note the arrangement of \var(val_expt) will be in the order of
       \var(order_mom), \var(order_mag_bra), ..., \var(order_geo_total), and each of
       them is arranged in the order of (xx,xy,yy,xz,yz,zz) or (xx,yx,zx,xy,yy,zy,xz,yz,zz),
       see Gen1Int library manual, for instance Section 2.2;
       \var(val_expt) should be zero by users before calculations]
brief=[line=1166
calculates property integrand matrices and/or expectation values for
        given AO sub-shells on bra and ket centers
]
docs=[line=1168
 \author Bin Gao and Radovan Bast
 \date 2012-05-15
 \param num_shells_bra is the number of AO sub-shells on bra center
 \param sub_shells_bra are the AO sub-shells on bra center
 \param num_shells_ket is the number of AO sub-shells on ket center
 \param sub_shells_ket are the AO sub-shells on ket center
 \param same_braket indicates if the AO sub-shells are the same on bra and ket centers
 \param one_prop contains the information of one-electron property integrals
 \param nary_tree_bra is the N-ary tree for geometric derivatives on bra center
 \param nary_tree_ket is the N-ary tree for geometric derivatives on ket center
 \param nary_tree_total is the N-ary tree for total geometric derivatives
 \param api_comm is the MPI communicator
 \param num_points is the number of grid points
 \param grid_points contains the coordinates of grid points
 \param num_dens is the number of AO density matrices
 \param ao_dens contains the AO density matrices
 \param num_prop is the number of property integrals including various derivatives (except
        geometric derivatives)
 \param num_geo_bra is number of geometric derivatives on bra center
 \param num_geo_ket is number of geometric derivatives on ket center
 \param num_geo_total is number of total geometric derivatives
 \param io_viewer is the logical unit number of the viewer
 \param level_print is the level of print
 \return val_expt contains the one-electron property intergrands contracted with AO density matrices
 \note the arrangement of]
inbody=[line=-1
(null)]
===========
-----------
CommentScanner: /home/rof/clone/src/gen1int/gen1int_shell.F90:1193
input=[
 \brief calculates property integrand matrices and/or expectation values for
        given AO sub-shells on bra and ket centers
 \author Bin Gao and Radovan Bast
 \date 2012-05-15
 \param num_shells_bra is the number of AO sub-shells on bra center
 \param sub_shells_bra are the AO sub-shells on bra center
 \param num_shells_ket is the number of AO sub-shells on ket center
 \param sub_shells_ket are the AO sub-shells on ket center
 \param same_braket indicates if the AO sub-shells are the same on bra and ket centers
 \param one_prop contains the information of one-electron property integrals
 \param nary_tree_bra is the N-ary tree for geometric derivatives on bra center
 \param nary_tree_ket is the N-ary tree for geometric derivatives on ket center
 \param nary_tree_total is the N-ary tree for total geometric derivatives
 \param api_comm is the MPI communicator
 \param num_points is the number of grid points
 \param grid_points contains the coordinates of grid points
 \param num_dens is the number of AO density matrices
 \param ao_dens contains the AO density matrices
 \param num_prop is the number of property integrals including various derivatives (except
        geometric derivatives)
 \param num_geo_bra is number of geometric derivatives on bra center
 \param num_geo_ket is number of geometric derivatives on ket center
 \param num_geo_total is number of total geometric derivatives
 \param io_viewer is the logical unit number of the viewer
 \param level_print is the level of print
 \return val_expt contains the one-electron property intergrands contracted with AO density matrices
 \note the arrangement of \var(val_expt) will be in the order of
       \var(order_mom), \var(order_mag_bra), ..., \var(order_geo_total), and each of
       them is arranged in the order of (xx,xy,yy,xz,yz,zz) or (xx,yx,zx,xy,yy,zy,xz,yz,zz),
       see Gen1Int library manual, for instance Section 2.2;
       \var(val_expt) should be zero by users before calculations]
brief=[line=1193

       them is arranged in the order of (xx,xy,yy,xz,yz,zz) or (xx,yx,zx,xy,yy,zy,xz,yz,zz),
       see Gen1Int library manual, for instance Section 2.2;
]
docs=[line=1196
(null)]
inbody=[line=-1
(null)]
===========
-----------
CommentScanner: /home/rof/clone/src/gen1int/gen1int_shell.F90:1196
input=[
 \brief calculates property integrand matrices and/or expectation values for
        given AO sub-shells on bra and ket centers
 \author Bin Gao and Radovan Bast
 \date 2012-05-15
 \param num_shells_bra is the number of AO sub-shells on bra center
 \param sub_shells_bra are the AO sub-shells on bra center
 \param num_shells_ket is the number of AO sub-shells on ket center
 \param sub_shells_ket are the AO sub-shells on ket center
 \param same_braket indicates if the AO sub-shells are the same on bra and ket centers
 \param one_prop contains the information of one-electron property integrals
 \param nary_tree_bra is the N-ary tree for geometric derivatives on bra center
 \param nary_tree_ket is the N-ary tree for geometric derivatives on ket center
 \param nary_tree_total is the N-ary tree for total geometric derivatives
 \param api_comm is the MPI communicator
 \param num_points is the number of grid points
 \param grid_points contains the coordinates of grid points
 \param num_dens is the number of AO density matrices
 \param ao_dens contains the AO density matrices
 \param num_prop is the number of property integrals including various derivatives (except
        geometric derivatives)
 \param num_geo_bra is number of geometric derivatives on bra center
 \param num_geo_ket is number of geometric derivatives on ket center
 \param num_geo_total is number of total geometric derivatives
 \param io_viewer is the logical unit number of the viewer
 \param level_print is the level of print
 \return val_expt contains the one-electron property intergrands contracted with AO density matrices
 \note the arrangement of \var(val_expt) will be in the order of
       \var(order_mom), \var(order_mag_bra), ..., \var(order_geo_total), and each of
       them is arranged in the order of (xx,xy,yy,xz,yz,zz) or (xx,yx,zx,xy,yy,zy,xz,yz,zz),
       see Gen1Int library manual, for instance Section 2.2;
       \var(val_expt) should be zero by users before calculations]
brief=[line=1196
(null)]
docs=[line=1196
(null)]
inbody=[line=-1
(null)]
===========
-----------
CommentScanner: /home/rof/clone/src/gen1int/gen1int_shell.F90:1854
input=[
 \brief calculates molecular orbitals at grid points
 \author Bin Gao
 \date 2012-03-11
 \param num_shells is the number of AO sub-shells
 \param sub_shells are the AO sub-shells
 \param mo_coef contains the molecular orbital coefficients
 \param num_points is the number of grid points
 \param grid_points contains the coordinates of grid points
 \param num_derv is the number of derivatives
 \param num_mo is the number of molecular orbitals
 \param api_comm is the MPI communicator
 \param gto_type specifies the type of GTOs, should be either NON_LAO (non London atomic
        orbital), LONDON (London atomic orbital, LAO), or ROT_LAO (rotational LAO), only
        NON_LAO implemented
 \param order_mag is the order of magnetic derivatives
 \param order_ram is the order of derivatives w.r.t. total rotational angular momentum]
brief=[line=1854
calculates molecular orbitals at grid points
]
docs=[line=1855
 \author Bin Gao
 \date 2012-03-11
 \param num_shells is the number of AO sub-shells
 \param sub_shells are the AO sub-shells
 \param mo_coef contains the molecular orbital coefficients
 \param num_points is the number of grid points
 \param grid_points contains the coordinates of grid points
 \param num_derv is the number of derivatives
 \param num_mo is the number of molecular orbitals
 \param api_comm is the MPI communicator
 \param gto_type specifies the type of GTOs, should be either NON_LAO (non London atomic
        orbital), LONDON (London atomic orbital, LAO), or ROT_LAO (rotational LAO), only
        NON_LAO implemented
 \param order_mag is the order of magnetic derivatives
 \param order_ram is the order of derivatives w.r.t. total rotational angular momentum ]
inbody=[line=-1
(null)]
===========
-----------
CommentScanner: /home/rof/clone/src/gen1int/gen1int_shell.F90:1871
input=[
 \param order_geo is the order of geometric derivatives
 \return val_mo contains the value of molecular orbitals at grid points
 \note val_mo should be zero before]
brief=[line=1871
calculates molecular orbitals at grid points
]
docs=[line=1871
 \author Bin Gao
 \date 2012-03-11
 \param num_shells is the number of AO sub-shells
 \param sub_shells are the AO sub-shells
 \param mo_coef contains the molecular orbital coefficients
 \param num_points is the number of grid points
 \param grid_points contains the coordinates of grid points
 \param num_derv is the number of derivatives
 \param num_mo is the number of molecular orbitals
 \param api_comm is the MPI communicator
 \param gto_type specifies the type of GTOs, should be either NON_LAO (non London atomic
        orbital), LONDON (London atomic orbital, LAO), or ROT_LAO (rotational LAO), only
        NON_LAO implemented
 \param order_mag is the order of magnetic derivatives
 \param order_ram is the order of derivatives w.r.t. total rotational angular momentum  \param order_geo is the order of geometric derivatives
 \return val_mo contains the value of molecular orbitals at grid points
 \note val_mo should be zero before ]
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-----------
CommentScanner: /home/rof/clone/src/gen1int/gen1int_shell.F90:2043
input=[
 \brief frees space taken by the AO sub-shells
 \author Bin Gao
 \date 2011-10-03
 \param num_shells is the number of AO sub-shells
 \param sub_shells are the AO sub-shells]
brief=[line=2043
frees space taken by the AO sub-shells
]
docs=[line=2044
 \author Bin Gao
 \date 2011-10-03
 \param num_shells is the number of AO sub-shells
 \param sub_shells are the AO sub-shells ]
inbody=[line=-1
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===========
-----------
CommentScanner: /home/rof/clone/src/gen1int/gen1int_shell.F90:2064
input=[
 \brief reorders the p-shell contracted real solid-harmonic Gaussians in Dalton's order
 \author Bin Gao
 \date 2011-08-03
 \param dim_sgto_bra is the dimension of SGTOs on bra center
 \param num_contr_ket is the number of contractions of ket center
 \param num_opt is the number of operators
 \param gen_ints contains the contracted integrals from Gen1Int library]
brief=[line=2064
reorders the p-shell contracted real solid-harmonic Gaussians in Dalton's order
]
docs=[line=2065
 \author Bin Gao
 \date 2011-08-03
 \param dim_sgto_bra is the dimension of SGTOs on bra center
 \param num_contr_ket is the number of contractions of ket center
 \param num_opt is the number of operators
 \param gen_ints contains the contracted integrals from Gen1Int library ]
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-----------
CommentScanner: /home/rof/clone/src/gp/include_h_modules.F90:39
input=[
 specify public variables and public methods]
brief=[line=39
 specify public variables and public methods ]
docs=[line=39
(null)]
inbody=[line=-1
(null)]
===========
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CommentScanner: /home/rof/clone/src/gp/include_h_modules.F90:50
input=[
 module for picking up/setting certain variables from dgroup.h]
brief=[line=50
 module for picking up/setting certain variables from dgroup.h ]
docs=[line=50
(null)]
inbody=[line=-1
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===========
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CommentScanner: /home/rof/clone/src/gp/include_h_modules.F90:54
input=[
 specify public variables and public methods to operate upon internal (protected) data module]
brief=[line=54
 module for picking up/setting certain variables from dgroup.h ]
docs=[line=54
 specify public variables and public methods to operate upon internal (protected) data module ]
inbody=[line=-1
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===========
-----------
CommentScanner: /home/rof/clone/src/gp/include_h_modules.F90:59
input=[
 get protected (internal) indexed variable IPQTOQ(i,j) from the include file "dgroup.h"]
brief=[line=54
 module for picking up/setting certain variables from dgroup.h ]
docs=[line=54
 specify public variables and public methods to operate upon internal (protected) data module ]
inbody=[line=-1
 get protected (internal) indexed variable IPQTOQ(i,j) from the include file "dgroup.h" ]
===========
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CommentScanner: /home/rof/clone/src/gp/include_h_modules.F90:54
input=[


@param [in] i  get protected (internal) indexed variable IPQTOQ(i,j) from the include file "dgroup.h"]
brief=[line=54
 module for picking up/setting certain variables from dgroup.h ]
docs=[line=54
 specify public variables and public methods to operate upon internal (protected) data module 

@param [in] i  get protected (internal) indexed variable IPQTOQ(i,j) from the include file "dgroup.h" ]
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===========
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CommentScanner: /home/rof/clone/src/gp/include_h_modules.F90:54
input=[


@param [in] j  get protected (internal) indexed variable IPQTOQ(i,j) from the include file "dgroup.h"]
brief=[line=54
 module for picking up/setting certain variables from dgroup.h ]
docs=[line=54
 specify public variables and public methods to operate upon internal (protected) data module 

@param [in] i  get protected (internal) indexed variable IPQTOQ(i,j) from the include file "dgroup.h" 

@param [in] j  get protected (internal) indexed variable IPQTOQ(i,j) from the include file "dgroup.h" ]
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CommentScanner: /home/rof/clone/src/gp/include_h_modules.F90:70
input=[
 retrieves the important NZ value from "dgroup.h"]
brief=[line=59
(null)]
docs=[line=59
(null)]
inbody=[line=-1
 retrieves the important NZ value from "dgroup.h" ]
===========
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CommentScanner: /home/rof/clone/src/gp/include_h_modules.F90:79
input=[
 module encapsulating the dcbham.h include file
 can pick up/set up some defined variables in dcbham.h]
brief=[line=79
 module encapsulating the dcbham.h include file
 can pick up/set up some defined variables in dcbham.h ]
docs=[line=80
(null)]
inbody=[line=-1
(null)]
===========
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CommentScanner: /home/rof/clone/src/gp/include_h_modules.F90:84
input=[
 specify public variables and public methods]
brief=[line=84
 module encapsulating the dcbham.h include file
 can pick up/set up some defined variables in dcbham.h ]
docs=[line=84
 specify public variables and public methods ]
inbody=[line=-1
(null)]
===========
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CommentScanner: /home/rof/clone/src/gp/include_h_modules.F90:95
input=[
 module encapsulating the "dcbdhf.h" include file]
brief=[line=95
 module encapsulating the "dcbdhf.h" include file ]
docs=[line=95
(null)]
inbody=[line=-1
(null)]
===========
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CommentScanner: /home/rof/clone/src/gp/include_h_modules.F90:99
input=[
 specify public variables and public methods]
brief=[line=99
 module encapsulating the "dcbdhf.h" include file ]
docs=[line=99
 specify public variables and public methods ]
inbody=[line=-1
(null)]
===========
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CommentScanner: /home/rof/clone/src/gp/include_h_modules.F90:110
input=[
 module encapsulating the "dcbprp.h" include file]
brief=[line=110
 module encapsulating the "dcbprp.h" include file ]
docs=[line=110
(null)]
inbody=[line=-1
(null)]
===========
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CommentScanner: /home/rof/clone/src/gp/include_h_modules.F90:113
input=[
 needed for parameters used in dcbprp.h]
brief=[line=113
 module encapsulating the "dcbprp.h" include file ]
docs=[line=113
 needed for parameters used in dcbprp.h ]
inbody=[line=-1
(null)]
===========
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CommentScanner: /home/rof/clone/src/gp/include_h_modules.F90:115
input=[
 own private include file]
brief=[line=115
 module encapsulating the "dcbprp.h" include file ]
docs=[line=115
 needed for parameters used in dcbprp.h  own private include file ]
inbody=[line=-1
(null)]
===========
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CommentScanner: /home/rof/clone/src/gp/include_h_modules.F90:117
input=[
 specify public variables and public methods]
brief=[line=117
 module encapsulating the "dcbprp.h" include file ]
docs=[line=117
 needed for parameters used in dcbprp.h  own private include file  specify public variables and public methods ]
inbody=[line=-1
(null)]
===========
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 what is my residual? 

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 what is my residual? 

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CommentScanner: /home/rof/clone/src/luciarel/diagonalize_r.F:1184
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 \brief Normalize CI vector
 \author S. Knecht
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@param [in] funit1  \brief Normalize CI vector
 \author S. Knecht
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@param [in] funit2  \brief Normalize CI vector
 \author S. Knecht
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@param [in] funit1 \author S. Knecht
 \date October 2014 

@param [in] funit2Normalize CI vector
 \author S. Knecht
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-----------
CommentScanner: /home/rof/clone/src/matrix_operations/dirac_interface.F90:97
input=[
 \brief gets the nuclear contribution to electric dipole gradient
 \author Bin Gao
 \date 2009-12-10
 \param na is the number of atoms
 \return DGN contains the nuclear contributions to dipole gradient
 \note modified on linsca/linears/VIBCTL_interface.F]
brief=[line=97
gets the nuclear contribution to electric dipole gradient
]
docs=[line=98
 \author Bin Gao
 \date 2009-12-10
 \param na is the number of atoms
 \return DGN contains the nuclear contributions to dipole gradient
 \note modified on linsca/linears/VIBCTL_interface.F ]
inbody=[line=-1
(null)]
===========
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CommentScanner: /home/rof/clone/src/matrix_operations/matrix_defop.F90:5
input=[
 @file
 Contains module matrix_defop_old]
brief=[line=5

 Contains module matrix_defop_old ]
docs=[line=6


]
inbody=[line=-1
(null)]
===========
-----------
CommentScanner: /home/rof/clone/src/matrix_operations/matrix_defop.F90:8
input=[
 radovan: this file is generic for both DALTON and DIRAC
          DALTON or DIRAC specific things are in matrix_genop_old
          which is the backend to matrix_defop_old
 
 Defined operators for type(matrix)
 (which in linsca comes from module matrix_operations).

 The operators are as follows:]
brief=[line=8
 radovan: this file is generic for both DALTON and DIRAC
          DALTON or DIRAC specific things are in matrix_genop_old
          which is the backend to matrix_defop_old]
docs=[line=10
 Defined operators for type(matrix)
 (which in linsca comes from module matrix_operations).

 The operators are as follows: ]
inbody=[line=-1
(null)]
===========
-----------
CommentScanner: /home/rof/clone/src/matrix_operations/matrix_defop.F90:17
input=[
     equals                       A = B
     plus                         A + B
     minus                        A - B
     matrix product               A * B
     scale by real(8)             r * A
     divide by real(8)            A / r
     (conjugate) transpose        dag(A)
     trace                        tr(A)
     scalar product               dot(A,B)
     product trace                tr(A,B),
     for zeroing and freeing      A=0, A(:)=0, A(:,:)=0
     norm ie. sqrt(dot(A,A))      norm(A)
     mat_to_full                  A = B(:,:)
     mat_set_from_full            B(:,:) = A, B(:) = A

 To increase performance and lower memory needs, formulas are not
 evaluated by executing the operators immediately, but the operators are
 first collected into "batches" of the forms

     axtpby:     Z = a * X(^T) + b * Y   (where Z may be Y)
     gemm:       Y = a * X(^T) * Z(^T) + b * Y

 To create matrices, mat_init_old (from module matrix_operations) is replaced
 by a more general init_mat. This is to hide context-specific information:
 closed/open shell, real/complex, 1/2/4-component, full/sparse,
 and thus make it possible to write general code:

     call init_mat(A,nrow,ncol)       original version
     call init_mat(A,B)               same shape
     call init_mat(A,B,'T')           transpose shape
     call init_mat(A,B,'T',C,'N')     rows and columns from diff. mats.
     call init_mat(A,B,zero=.true.)   non-allocated zero of same shape
     call init_mat(A,reset=.true.)    reset to defaults, nullifying pointers
     call init_mat(A,B,alias='FF')    copy pointers, no new allocation

 Comparison of the shapes (and content) of matrices is done with mat_same

     if (mat_same(A,B)) ..            if same shape and content (alias)
     if (mat_same(A,B,'N')) ..        if same shapes
     if (mat_same(A,B,'T')) ..        if transposed shapes
     if (mat_same(A,B,'T','R')) ..    if A's rows matches B's columns
     if (mat_same(A,B,'N','C')) ..    if A's columns matches B's columns

 For printing matrices, mat_print has been replaced:

     call print_mat(A,label='A',colwidth=7,unit=6,braces='{')

 The label is printed on the line preceding the matrix. Width specifies the
 text width of each column (excluding separator). The number of digits printed
 is adjusted so that no columns become overfilled (*****). Braces can either
 be one character {, [, (, | etc., or four '{,};', where the comma is column
 separator and semicolon row separator. This is convenient for pasting into
 python, maple, mathematica, etc.

 To check the state of matrices: Whether defined: isdef(A),
 whether zero: iszero(A)

 In order to pass a "formula", such as A+3*dag(B) etc., as argument X to a subroutine,
 the subroutine must execute mat_fix_arg(X) before using X inside the subroutine.
 At the end of the subroutine mat_unfix_arg(X) should be called in order to free X.
 Neither call has any effect on a non-temporary matrix argument.
 This is neccessary since the Fortran programmer cannot tell whether the temporary
 is used inside its own subruoutine, where it should be deleted after use,
 or inside a called subroutine, in which it should be non-temporary.

 In order to have type(matrix) as the result of a function, mat_fix_result(X)
 should be called before returning from the function. This sets X's status as
 temporary, so that it will be deleted once used.]
brief=[line=17
 radovan: this file is generic for both DALTON and DIRAC
          DALTON or DIRAC specific things are in matrix_genop_old
          which is the backend to matrix_defop_old]
docs=[line=17
 Defined operators for type(matrix)
 (which in linsca comes from module matrix_operations).

 The operators are as follows:      equals                       A = B
     plus                         A + B
     minus                        A - B
     matrix product               A * B
     scale by real(8)             r * A
     divide by real(8)            A / r
     (conjugate) transpose        dag(A)
     trace                        tr(A)
     scalar product               dot(A,B)
     product trace                tr(A,B),
     for zeroing and freeing      A=0, A(:)=0, A(:,:)=0
     norm ie. sqrt(dot(A,A))      norm(A)
     mat_to_full                  A = B(:,:)
     mat_set_from_full            B(:,:) = A, B(:) = A

 To increase performance and lower memory needs, formulas are not
 evaluated by executing the operators immediately, but the operators are
 first collected into "batches" of the forms
@verbatim
axtpby:     Z = a * X(^T) + b * Y   (where Z may be Y)
gemm:       Y = a * X(^T) * Z(^T) + b * Y
@endverbatim

 To create matrices, mat_init_old (from module matrix_operations) is replaced
 by a more general init_mat. This is to hide context-specific information:
 closed/open shell, real/complex, 1/2/4-component, full/sparse,
 and thus make it possible to write general code:
@verbatim
call init_mat(A,nrow,ncol)       original version
call init_mat(A,B)               same shape
call init_mat(A,B,'T')           transpose shape
call init_mat(A,B,'T',C,'N')     rows and columns from diff. mats.
call init_mat(A,B,zero=.true.)   non-allocated zero of same shape
call init_mat(A,reset=.true.)    reset to defaults, nullifying pointers
call init_mat(A,B,alias='FF')    copy pointers, no new allocation
@endverbatim

 Comparison of the shapes (and content) of matrices is done with mat_same
@verbatim
if (mat_same(A,B)) ..            if same shape and content (alias)
if (mat_same(A,B,'N')) ..        if same shapes
if (mat_same(A,B,'T')) ..        if transposed shapes
if (mat_same(A,B,'T','R')) ..    if A's rows matches B's columns
if (mat_same(A,B,'N','C')) ..    if A's columns matches B's columns
@endverbatim

 For printing matrices, mat_print has been replaced:
@verbatim
call print_mat(A,label='A',colwidth=7,unit=6,braces='{')
@endverbatim

 The label is printed on the line preceding the matrix. Width specifies the
 text width of each column (excluding separator). The number of digits printed
 is adjusted so that no columns become overfilled (*****). Braces can either
 be one character {, [, (, | etc., or four '{,};', where the comma is column
 separator and semicolon row separator. This is convenient for pasting into
 python, maple, mathematica, etc.

 To check the state of matrices: Whether defined: isdef(A),
 whether zero: iszero(A)

 In order to pass a "formula", such as A+3*dag(B) etc., as argument X to a subroutine,
 the subroutine must execute mat_fix_arg(X) before using X inside the subroutine.
 At the end of the subroutine mat_unfix_arg(X) should be called in order to free X.
 Neither call has any effect on a non-temporary matrix argument.
 This is neccessary since the Fortran programmer cannot tell whether the temporary
 is used inside its own subruoutine, where it should be deleted after use,
 or inside a called subroutine, in which it should be non-temporary.

 In order to have type(matrix) as the result of a function, mat_fix_result(X)
 should be called before returning from the function. This sets X's status as
 temporary, so that it will be deleted once used. ]
inbody=[line=-1
(null)]
===========
-----------
CommentScanner: /home/rof/clone/src/matrix_operations/matrix_defop.F90:181
input=[
 specification of A = fx*X^tx * Z^tz + Y    gemm
        or        A = fx*X^tx * Z^tz        gemm
        or        A = fx*X^tx        + Y    axtpby
        or        A = fx*X^tx               axt or by
 A points to the matrix where result is to be stored, which is undef.
 Flags dx,dy,dz decides whether arguments whould be deleted after use]
brief=[line=181
 specification of A = fx*X^tx * Z^tz + Y    gemm
        or        A = fx*X^tx * Z^tz        gemm
        or        A = fx*X^tx        + Y    axtpby
        or        A = fx*X^tx               axt or by
 A points to the matrix where result is to be stored, which is undef.
 Flags dx,dy,dz decides whether arguments whould be deleted after use ]
docs=[line=186
(null)]
inbody=[line=-1
(null)]
===========
-----------
CommentScanner: /home/rof/clone/src/matrix_operations/matrix_defop.F90:194
input=[
 tmp(:) contains a 'stack' of temporary matrices]
brief=[line=194
 tmp(:) contains a 'stack' of temporary matrices ]
docs=[line=194
(null)]
inbody=[line=-1
(null)]
===========
-----------
CommentScanner: /home/rof/clone/src/matrix_operations/matrix_defop.F90:199
input=[
 for switching debugging on and off]
brief=[line=199
 for switching debugging on and off ]
docs=[line=199
(null)]
inbody=[line=-1
(null)]
===========
-----------
CommentScanner: /home/rof/clone/src/matrix_operations/matrix_defop.F90:204
input=[
 if A is defined, return null, if A is undefined and A%elms
 points to within tmp(1:max_tmp), return A%elms]
brief=[line=204
 if A is defined, return null, if A is undefined and A%elms
 points to within tmp(1:max_tmp), return A%elms ]
docs=[line=205
(null)]
inbody=[line=-1
(null)]
===========
-----------
CommentScanner: /home/rof/clone/src/matrix_operations/matrix_defop.F90:222
input=[
 record the temporary, non-zero matrix M in tmp(:)]
brief=[line=222
 record the temporary, non-zero matrix M in tmp(:) ]
docs=[line=222
(null)]
inbody=[line=-1
(null)]
===========
-----------
CommentScanner: /home/rof/clone/src/matrix_operations/matrix_defop.F90:259
input=[
 remove tmp_mat T from within tmp(:), deallocate t%A if needed]
brief=[line=259
 remove tmp_mat T from within tmp(:), deallocate t%A if needed ]
docs=[line=259
(null)]
inbody=[line=-1
(null)]
===========
-----------
CommentScanner: /home/rof/clone/src/matrix_operations/matrix_defop.F90:270
input=[
 initialize T%A to a zero matrix of the correct shape,
 then delete (or not) T%X,T%Z,T%Y, then del_tmp(T)]
brief=[line=270
 initialize T%A to a zero matrix of the correct shape,
 then delete (or not) T%X,T%Z,T%Y, then del_tmp(T) ]
docs=[line=271
(null)]
inbody=[line=-1
(null)]
===========
-----------
CommentScanner: /home/rof/clone/src/matrix_operations/matrix_defop.F90:292
input=[
 evaluate the expression A = f*X*Z + Y, as specified in the fields in T,
 by executing either an axtpby or a gemm operation. Then remove T from tmp(:)]
brief=[line=292
 evaluate the expression A = f*X*Z + Y, as specified in the fields in T,
 by executing either an axtpby or a gemm operation. Then remove T from tmp(:) ]
docs=[line=293
(null)]
inbody=[line=-1
(null)]
===========
-----------
CommentScanner: /home/rof/clone/src/matrix_operations/matrix_defop.F90:517
input=[
 verify that shapes match, check for zeros]
brief=[line=517
 verify that shapes match, check for zeros ]
docs=[line=517
(null)]
inbody=[line=-1
(null)]
===========
-----------
CommentScanner: /home/rof/clone/src/matrix_operations/matrix_defop.F90:525
input=[
 verify that shapes match, check for zeros]
brief=[line=525
 verify that shapes match, check for zeros ]
docs=[line=525
(null)]
inbody=[line=-1
(null)]
===========
-----------
CommentScanner: /home/rof/clone/src/matrix_operations/matrix_defop.F90:533
input=[
 verify that shapes match, check for zeroes]
brief=[line=533
 verify that shapes match, check for zeroes ]
docs=[line=533
(null)]
inbody=[line=-1
(null)]
===========
-----------
CommentScanner: /home/rof/clone/src/matrix_operations/matrix_defop.F90:659
input=[
 Transpose the matrix A. If A is temporary and A=a*X or A=a*X*Z,
 only swap X and Z, and slip-swap tx and tz.
 Otherwise, evaluate A (if tmp), and create a new temporary for B]
brief=[line=659
 Transpose the matrix A. If A is temporary and A=a*X or A=a*X*Z,
 only swap X and Z, and slip-swap tx and tz.
 Otherwise, evaluate A (if tmp), and create a new temporary for B ]
docs=[line=661
(null)]
inbody=[line=-1
(null)]
===========
Preprocessing /home/rof/clone/src/matrix_operations/matrix_genop.F90...
Parsing file /home/rof/clone/src/matrix_operations/matrix_genop.F90...
-----------
CommentScanner: /home/rof/clone/src/matrix_operations/matrix_genop.F90:5
input=[
 @file
 Contains module matrix_defop_old]
brief=[line=5

 Contains module matrix_defop_old ]
docs=[line=6


]
inbody=[line=-1
(null)]
===========
-----------
CommentScanner: /home/rof/clone/src/matrix_operations/matrix_genop.F90:8
input=[
 module matrix_genop_old contains slightly generalized
 versions of the operations in DALTON-linsca-ng's module
 matrix_operations (Dalton)

 written by Andreas J. Thorvaldsen
 radovan.bast@uit.no (2009-02-18): generalized for DIRAC

 mainly intended as hidden back-end for matrix_defop_old
 mat_init_old is generalized so that another matrix can fill
 the role of nrow and ncol]
brief=[line=8
 module matrix_genop_old contains slightly generalized
 versions of the operations in DALTON-linsca-ng's module
 matrix_operations (Dalton)]
docs=[line=10
 written by Andreas J. Thorvaldsen
 radovan.bast@uit.no (2009-02-18): generalized for DIRAC

 mainly intended as hidden back-end for matrix_defop_old
 mat_init_old is generalized so that another matrix can fill
 the role of nrow and ncol ]
inbody=[line=-1
(null)]
===========
-----------
CommentScanner: /home/rof/clone/src/matrix_operations/matrix_genop.F90:275
input=[
 private 'driving' routine for mat_axtpy
 add/put block ix from X to block iy in Y]
brief=[line=275
 private 'driving' routine for mat_axtpy
 add/put block ix from X to block iy in Y ]
docs=[line=276
(null)]
inbody=[line=-1
(null)]
===========
-----------
CommentScanner: /home/rof/clone/src/matrix_operations/matrix_genop.F90:468
input=[
 matrix multiply: C = rc*C + rab * A^ta * B^tb
 assumed initialied and with corresponding shapes]
brief=[line=468
 matrix multiply: C = rc*C + rab * A^ta * B^tb
 assumed initialied and with corresponding shapes ]
docs=[line=469
(null)]
inbody=[line=-1
(null)]
===========
-----------
CommentScanner: /home/rof/clone/src/matrix_operations/matrix_genop.F90:521
input=[
 matrix dot product: sum_ij Aij^* Bij (ta=F)
  or  product trace: sum_ij Aji Bij   (ta=F)
 A and B are assumed initialied and with equal/transpose shapes]
brief=[line=521
 matrix dot product: sum_ij Aij^* Bij (ta=F)
  or  product trace: sum_ij Aji Bij   (ta=F)
 A and B are assumed initialied and with equal/transpose shapes ]
docs=[line=523
(null)]
inbody=[line=-1
(null)]
===========
-----------
CommentScanner: /home/rof/clone/src/matrix_operations/matrix_genop.F90:563
input=[
 matrix sum Aii, for A square and assumed initialied]
brief=[line=563
 matrix sum Aii, for A square and assumed initialied ]
docs=[line=563
(null)]
inbody=[line=-1
(null)]
===========
-----------
CommentScanner: /home/rof/clone/src/matrix_operations/matrix_genop.F90:575
input=[
 print matrix A to unit, starting with label, making each column colwidth wide,
 and using braces braces]
brief=[line=575
 print matrix A to unit, starting with label, making each column colwidth wide,
 and using braces braces ]
docs=[line=576
(null)]
inbody=[line=-1
(null)]
===========
-----------
CommentScanner: /home/rof/clone/src/matrix_operations/matrix_genop.F90:677
input=[
 Reference the real part of another matrix (no copy)
 Should eventually be replaced by more general mat_init_old(..)]
brief=[line=677
 Reference the real part of another matrix (no copy)
 Should eventually be replaced by more general mat_init_old(..) ]
docs=[line=678
(null)]
inbody=[line=-1
(null)]
===========
-----------
CommentScanner: /home/rof/clone/src/matrix_operations/matrix_genop.F90:692
input=[
 Reference the imaginary part of another matrix (no copy)
 Should eventually be replaced by more general mat_init_old(..)]
brief=[line=692
 Reference the imaginary part of another matrix (no copy)
 Should eventually be replaced by more general mat_init_old(..) ]
docs=[line=693
(null)]
inbody=[line=-1
(null)]
===========
Preprocessing /home/rof/clone/src/matrix_operations/matrix_module.F90...
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-----------
CommentScanner: /home/rof/clone/src/matrix_operations/matrix_module.F90:1
input=[
 @file
 Contains matrix type definition module.]
brief=[line=1

 Contains matrix type definition module. ]
docs=[line=2


]
inbody=[line=-1
(null)]
===========
-----------
CommentScanner: /home/rof/clone/src/matrix_operations/matrix_module.F90:4
input=[
 \brief Matrix type definitions.

 General rules:
 NEVER put a type(Matrix) as intent(out), this will on some platforms
       make the pointer 
       disassociated entering the routine, and memory already 
       allocated for the matrix will be lost. \n
 NEVER think that e.g. A%elms = matrix will copy the matrix elements from 
       matrix to A%elms, it will only associate the pointer with the array
       matrix. \n
 BUT type(Matrix) :: A,B; A = B SHOULD copy the matrix elements from matrix B to A
     see mat_assign. \n
 ALWAYS and ONLY call mat_free on a matrix you have initialized with mat_init_old
]
brief=[line=4
Matrix type definitions.]
docs=[line=4
 General rules:
 NEVER put a type(Matrix) as intent(out), this will on some platforms
       make the pointer 
       disassociated entering the routine, and memory already 
       allocated for the matrix will be lost. \n
 NEVER think that e.g. A%elms = matrix will copy the matrix elements from 
       matrix to A%elms, it will only associate the pointer with the array
       matrix. \n
 BUT type(Matrix) :: A,B; A = B SHOULD copy the matrix elements from matrix B to A
     see mat_assign. \n
 ALWAYS and ONLY call mat_free on a matrix you have initialized with mat_init_old]
inbody=[line=-1
(null)]
===========
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CommentScanner: /home/rof/clone/src/matrix_operations/matrix_module.F90:19
input=[
 Logical unit number of file DALTON.OUT used by matrix operation modules]
brief=[line=19
 Logical unit number of file DALTON.OUT used by matrix operation modules ]
docs=[line=19
(null)]
inbody=[line=-1
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===========
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CommentScanner: /home/rof/clone/src/matrix_operations/matrix_module.F90:21
input=[
 True if various info from matrix module should be printed]
brief=[line=21
 True if various info from matrix module should be printed ]
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(null)]
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CommentScanner: /home/rof/clone/src/matrix_operations/matrix_module.F90:23
input=[
 True if number of allocated matrices should be monitored]
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 True if number of allocated matrices should be monitored ]
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(null)]
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CommentScanner: /home/rof/clone/src/matrix_operations/matrix_module.F90:25
input=[
 A simple type of sparse matrix used inside sparse1 module]
brief=[line=25
 A simple type of sparse matrix used inside sparse1 module ]
docs=[line=25
(null)]
inbody=[line=-1
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CommentScanner: /home/rof/clone/src/matrix_operations/matrix_module.F90:27
input=[
 Row index]
brief=[line=27
 Row index ]
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CommentScanner: /home/rof/clone/src/matrix_operations/matrix_module.F90:29
input=[
 Column index]
brief=[line=29
 Column index ]
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CommentScanner: /home/rof/clone/src/matrix_operations/matrix_module.F90:31
input=[
 Value of element]
brief=[line=31
 Value of element ]
docs=[line=31
(null)]
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===========
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CommentScanner: /home/rof/clone/src/matrix_operations/matrix_module.F90:34
input=[
 The general matrix type that is used throughout LSDALTON]
brief=[line=34
 The general matrix type that is used throughout LSDALTON ]
docs=[line=34
(null)]
inbody=[line=-1
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===========
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CommentScanner: /home/rof/clone/src/matrix_operations/matrix_module.F90:37
input=[
 number of rows]
brief=[line=37
 number of rows ]
docs=[line=37
(null)]
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CommentScanner: /home/rof/clone/src/matrix_operations/matrix_module.F90:39
input=[
 number of columns]
brief=[line=39
 number of columns ]
docs=[line=39
(null)]
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CommentScanner: /home/rof/clone/src/matrix_operations/matrix_module.F90:41
input=[
 room for various flags/information for the matrix]
brief=[line=41
 room for various flags/information for the matrix ]
docs=[line=41
(null)]
inbody=[line=-1
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CommentScanner: /home/rof/clone/src/matrix_operations/matrix_module.F90:43
input=[
 bsm permutation pointer]
brief=[line=43
 bsm permutation pointer ]
docs=[line=43
(null)]
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(null)]
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CommentScanner: /home/rof/clone/src/matrix_operations/matrix_module.F90:45
input=[
 pointer to double precision matrix element storage]
brief=[line=45
 pointer to double precision matrix element storage ]
docs=[line=45
(null)]
inbody=[line=-1
(null)]
===========
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CommentScanner: /home/rof/clone/src/matrix_operations/matrix_module.F90:47
input=[
 pointer to double precision matrix element storage for beta part]
brief=[line=47
 pointer to double precision matrix element storage for beta part ]
docs=[line=47
(null)]
inbody=[line=-1
(null)]
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CommentScanner: /home/rof/clone/src/matrix_operations/matrix_module.F90:49
input=[
 pointer to complex matrix element storage]
brief=[line=49
 pointer to complex matrix element storage ]
docs=[line=49
(null)]
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===========
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CommentScanner: /home/rof/clone/src/matrix_operations/matrix_module.F90:51
input=[
 pointer to complex matrix element storage for beta part]
brief=[line=51
 pointer to complex matrix element storage for beta part ]
docs=[line=51
(null)]
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CommentScanner: /home/rof/clone/src/matrix_operations/matrix_module.F90:53
input=[
 pointer to storage scheme 1 for sparse matrices]
brief=[line=53
 pointer to storage scheme 1 for sparse matrices ]
docs=[line=53
(null)]
inbody=[line=-1
(null)]
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CommentScanner: /home/rof/clone/src/matrix_operations/matrix_module.F90:57
input=[
 If only blocks of the matrix are to be stored: array of pointers to the matrix-blocks]
brief=[line=57
 If only blocks of the matrix are to be stored: array of pointers to the matrix-blocks ]
docs=[line=57
(null)]
inbody=[line=-1
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CommentScanner: /home/rof/clone/src/matrix_operations/matrix_module.F90:59
input=[
 the indexes where the blocks start]
brief=[line=59
 the indexes where the blocks start ]
docs=[line=59
(null)]
inbody=[line=-1
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CommentScanner: /home/rof/clone/src/matrix_operations/matrix_module.F90:61
input=[
 room for any integer auxiliary information]
brief=[line=61
 room for any integer auxiliary information ]
docs=[line=61
(null)]
inbody=[line=-1
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===========
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CommentScanner: /home/rof/clone/src/matrix_operations/matrix_module.F90:63
input=[
 room for any real auxiliary information]
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 room for any real auxiliary information ]
docs=[line=63
(null)]
inbody=[line=-1
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===========
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CommentScanner: /home/rof/clone/src/matrix_operations/matrix_module.F90:66
input=[
 marker for complex elements]
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 marker for complex elements ]
docs=[line=66
(null)]
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CommentScanner: /home/rof/clone/src/matrix_operations/matrix_module.F90:82
input=[
 Pointer to a type(matrix). Necessary if we want arrays of derived types!]
brief=[line=82
 Pointer to a type(matrix). Necessary if we want arrays of derived types! ]
docs=[line=82
(null)]
inbody=[line=-1
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CommentScanner: /home/rof/clone/src/moltra/dcbtra_h.F90:2
input=[
 module encapsulating the src/moltra/dcbtra.h include file
 written by Miro Ilias, GSI.de, July 2016]
brief=[line=2
 module encapsulating the src/moltra/dcbtra.h include file
 written by Miro Ilias, GSI.de, July 2016 ]
docs=[line=3
(null)]
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===========
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CommentScanner: /home/rof/clone/src/moltra/dcbtra_h.F90:7
input=[
 public method: set ASCII]
brief=[line=7
 module encapsulating the src/moltra/dcbtra.h include file
 written by Miro Ilias, GSI.de, July 2016 ]
docs=[line=7
 public method: set ASCII ]
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(null)]
===========
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CommentScanner: /home/rof/clone/src/moltra/dcbtra_h.F90:11
input=[
 sets the logical TRA_ASCII variable]
brief=[line=7
 module encapsulating the src/moltra/dcbtra.h include file
 written by Miro Ilias, GSI.de, July 2016 ]
docs=[line=7
 public method: set ASCII ]
inbody=[line=-1
 sets the logical TRA_ASCII variable ]
===========
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CommentScanner: /home/rof/clone/src/moltra/dcbtra_h.F90:7
input=[


@param [in] tra_ascii_value  sets the logical TRA_ASCII variable]
brief=[line=7
 module encapsulating the src/moltra/dcbtra.h include file
 written by Miro Ilias, GSI.de, July 2016 ]
docs=[line=7
 public method: set ASCII 

@param [in] tra_ascii_value  sets the logical TRA_ASCII variable ]
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CommentScanner: /home/rof/clone/src/moltra/traone.F:2034
input=[
 get mj-value]
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(null)]
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 get mj-value ]
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CommentScanner: /home/rof/clone/src/moltra/traone.F:2090
input=[
 get mj-value]
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 get mj-value 

 get mj-value ]
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CommentScanner: /home/rof/clone/src/moltra/traone.F:2145
input=[
 get mj-value]
brief=[line=-1
(null)]
docs=[line=-1
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inbody=[line=-1
 get mj-value 

 get mj-value 

 get mj-value ]
===========
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CommentScanner: /home/rof/clone/src/openrsp/birefring.F90:1
input=[
 @file
 Contains module birefring]
brief=[line=1

 Contains module birefring ]
docs=[line=2


]
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(null)]
===========
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CommentScanner: /home/rof/clone/src/openrsp/birefring.F90:4
input=[
 Calculation and outputting of optical birefringences
 This file is currently common to Dalton and Dirac]
brief=[line=4
 Calculation and outputting of optical birefringences
 This file is currently common to Dalton and Dirac ]
docs=[line=5
(null)]
inbody=[line=-1
(null)]
===========
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CommentScanner: /home/rof/clone/src/openrsp/prop_contribs.F90:5
input=[
 @file
 Contains module prop_contribs]
brief=[line=5

 Contains module prop_contribs ]
docs=[line=6


]
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===========
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CommentScanner: /home/rof/clone/src/openrsp/prop_contribs.F90:8
input=[
 This module contains routines for calculating contributions
 to molecular properties (1st order, linear response, etc.),
 and perturbed Fock matrices. ]
brief=[line=8
 This module contains routines for calculating contributions
 to molecular properties (1st order, linear response, etc.),
 and perturbed Fock matrices.  ]
docs=[line=10
(null)]
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(null)]
===========
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CommentScanner: /home/rof/clone/src/openrsp/prop_contribs.F90:78
input=[
 Type describing a single field in a response function
 or response equation. A response equation (or density)
 corresponds to an array of prop_field. Similarly
 a response function corresponds to an array of prop_field
 whose freqs sum to zero.]
brief=[line=78
 Type describing a single field in a response function
 or response equation. A response equation (or density)
 corresponds to an array of prop_field. Similarly
 a response function corresponds to an array of prop_field
 whose freqs sum to zero. ]
docs=[line=82
(null)]
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(null)]
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CommentScanner: /home/rof/clone/src/openrsp/prop_contribs.F90:84
input=[
 4-char pert label]
brief=[line=84
 4-char pert label ]
docs=[line=84
(null)]
inbody=[line=-1
(null)]
===========
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CommentScanner: /home/rof/clone/src/openrsp/prop_contribs.F90:86
input=[
 frequency]
brief=[line=86
 frequency ]
docs=[line=86
(null)]
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CommentScanner: /home/rof/clone/src/openrsp/prop_contribs.F90:88
input=[
 first component]
brief=[line=88
 first component ]
docs=[line=88
(null)]
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CommentScanner: /home/rof/clone/src/openrsp/prop_contribs.F90:90
input=[
 number of components]
brief=[line=90
 number of components ]
docs=[line=90
(null)]
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(null)]
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CommentScanner: /home/rof/clone/src/openrsp/prop_contribs.F90:95
input=[
 Molecule configuration type, abstracting data and settings
 to be passed to solver and integral routines.
 Should eventually be moved to separate program-specific
 interface modules]
brief=[line=95
 Molecule configuration type, abstracting data and settings
 to be passed to solver and integral routines.
 Should eventually be moved to separate program-specific
 interface modules ]
docs=[line=98
(null)]
inbody=[line=-1
(null)]
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CommentScanner: /home/rof/clone/src/openrsp/prop_contribs.F90:100
input=[
 basic/prototype zero matrix, such as overlap or diplen
 Must have shape set, but may (should) not be allocated.
 Used to create/initialize other matrices, and thus hide
 program-specific information, like sparse/full,
 1-comp/2-comp/4-comp, real/complex, etc. from response
 code.]
brief=[line=100
 basic/prototype zero matrix, such as overlap or diplen
 Must have shape set, but may (should) not be allocated.
 Used to create/initialize other matrices, and thus hide
 program-specific information, like sparse/full,
 1-comp/2-comp/4-comp, real/complex, etc. from response
 code. ]
docs=[line=105
(null)]
inbody=[line=-1
(null)]
===========
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CommentScanner: /home/rof/clone/src/openrsp/prop_contribs.F90:119
input=[
 number of atoms]
brief=[line=119
 number of atoms ]
docs=[line=119
(null)]
inbody=[line=-1
(null)]
===========
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CommentScanner: /home/rof/clone/src/openrsp/prop_contribs.F90:121
input=[
 unit number for printing output]
brief=[line=121
 unit number for printing output ]
docs=[line=121
(null)]
inbody=[line=-1
(null)]
===========
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CommentScanner: /home/rof/clone/src/openrsp/prop_contribs.F90:127
input=[
 private struct to collect ]
brief=[line=127
 private struct to collect  ]
docs=[line=127
(null)]
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(null)]
===========
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CommentScanner: /home/rof/clone/src/openrsp/prop_contribs.F90:129
input=[
 four-letter abbreviation]
brief=[line=129
 four-letter abbreviation ]
docs=[line=129
(null)]
inbody=[line=-1
(null)]
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CommentScanner: /home/rof/clone/src/openrsp/prop_contribs.F90:131
input=[
 long name]
brief=[line=131
 long name ]
docs=[line=131
(null)]
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(null)]
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CommentScanner: /home/rof/clone/src/openrsp/prop_contribs.F90:133
input=[
 number of components (when known, 0 otherwise)]
brief=[line=133
 number of components (when known, 0 otherwise) ]
docs=[line=133
(null)]
inbody=[line=-1
(null)]
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CommentScanner: /home/rof/clone/src/openrsp/prop_contribs.F90:135
input=[
 anti-symmetric (1,3,5th ord.) perturbed integrals]
brief=[line=135
 anti-symmetric (1,3,5th ord.) perturbed integrals ]
docs=[line=135
(null)]
inbody=[line=-1
(null)]
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CommentScanner: /home/rof/clone/src/openrsp/prop_contribs.F90:137
input=[
 basis dependent (sa. GEO and MAG)]
brief=[line=137
 basis dependent (sa. GEO and MAG) ]
docs=[line=137
(null)]
inbody=[line=-1
(null)]
===========
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CommentScanner: /home/rof/clone/src/openrsp/prop_contribs.F90:139
input=[
 one-electron operator linear in field strength (EL)]
brief=[line=139
 one-electron operator linear in field strength (EL) ]
docs=[line=139
(null)]
inbody=[line=-1
(null)]
===========
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CommentScanner: /home/rof/clone/src/openrsp/prop_contribs.F90:141
input=[
 one-electron operator quadratic in field strength (MAGO)]
brief=[line=141
 one-electron operator quadratic in field strength (MAGO) ]
docs=[line=141
(null)]
inbody=[line=-1
(null)]
===========
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CommentScanner: /home/rof/clone/src/openrsp/prop_contribs.F90:151
input=[
 ajt nov09: AUX0..AUX9 are 10 configurable basis-independent 1-electron
            perturbations, configured by setting the corresponding
            HERMIT integral label in prop_auxlab(0:9).
 ajt jan10: EXCI is a ZERO (no) perturbation, and is introduced to
            allow the same code to contract response functions and
            "generalized transition moments".
 ajt may10: FREQ is also a ZERO (no) perturbation, and is introduced to
            allow the same code to contract response functions and
            frequency-differentiated response functions.]
brief=[line=151
 ajt nov09: AUX0..AUX9 are 10 configurable basis-independent 1-electron
            perturbations, configured by setting the corresponding
            HERMIT integral label in prop_auxlab(0:9).
 ajt jan10: EXCI is a ZERO (no) perturbation, and is introduced to
            allow the same code to contract response functions and
            "generalized transition moments".
 ajt may10: FREQ is also a ZERO (no) perturbation, and is introduced to
            allow the same code to contract response functions and
            frequency-differentiated response functions. ]
docs=[line=159
(null)]
inbody=[line=-1
(null)]
===========
-----------
CommentScanner: /home/rof/clone/src/openrsp/prop_contribs.F90:205
input=[
 Contracts the 1-electron integrals perturbed by the perturbations p(:)
 with the perturbed density matrices in D(:) (e.g. D=(/Dxy/) for a 2nd
 order density), and ADDS the result to the property (rsp func) array
 E(:). Front for the private subroutine 'oneave' below, checking the
 arguments' dimensions, and doing permutations
 S0 is passed as argument only as reference to nuclei and basis set]
brief=[line=205
 Contracts the 1-electron integrals perturbed by the perturbations p(:)
 with the perturbed density matrices in D(:) (e.g. D=(/Dxy/) for a 2nd
 order density), and ADDS the result to the property (rsp func) array
 E(:). Front for the private subroutine 'oneave' below, checking the
 arguments' dimensions, and doing permutations
 S0 is passed as argument only as reference to nuclei and basis set ]
docs=[line=210
(null)]
inbody=[line=-1
(null)]
===========
-----------
CommentScanner: /home/rof/clone/src/openrsp/prop_contribs.F90:212
input=[
 structure containing integral program settings]
brief=[line=205
 Contracts the 1-electron integrals perturbed by the perturbations p(:)
 with the perturbed density matrices in D(:) (e.g. D=(/Dxy/) for a 2nd
 order density), and ADDS the result to the property (rsp func) array
 E(:). Front for the private subroutine 'oneave' below, checking the
 arguments' dimensions, and doing permutations
 S0 is passed as argument only as reference to nuclei and basis set ]
docs=[line=210
(null)]
inbody=[line=-1
 structure containing integral program settings ]
===========
-----------
CommentScanner: /home/rof/clone/src/openrsp/prop_contribs.F90:205
input=[


@param [in] mol  structure containing integral program settings]
brief=[line=205
 Contracts the 1-electron integrals perturbed by the perturbations p(:)
 with the perturbed density matrices in D(:) (e.g. D=(/Dxy/) for a 2nd
 order density), and ADDS the result to the property (rsp func) array
 E(:). Front for the private subroutine 'oneave' below, checking the
 arguments' dimensions, and doing permutations
 S0 is passed as argument only as reference to nuclei and basis set ]
docs=[line=212
@param [in] mol  structure containing integral program settings ]
inbody=[line=-1
(null)]
===========
-----------
CommentScanner: /home/rof/clone/src/openrsp/prop_contribs.F90:214
input=[
 unperturbed overlap matrix]
brief=[line=205
 Contracts the 1-electron integrals perturbed by the perturbations p(:)
 with the perturbed density matrices in D(:) (e.g. D=(/Dxy/) for a 2nd
 order density), and ADDS the result to the property (rsp func) array
 E(:). Front for the private subroutine 'oneave' below, checking the
 arguments' dimensions, and doing permutations
 S0 is passed as argument only as reference to nuclei and basis set ]
docs=[line=212
@param [in] mol  structure containing integral program settings ]
inbody=[line=-1
 unperturbed overlap matrix ]
===========
-----------
CommentScanner: /home/rof/clone/src/openrsp/prop_contribs.F90:205
input=[


@param [in] s0  unperturbed overlap matrix]
brief=[line=205
 Contracts the 1-electron integrals perturbed by the perturbations p(:)
 with the perturbed density matrices in D(:) (e.g. D=(/Dxy/) for a 2nd
 order density), and ADDS the result to the property (rsp func) array
 E(:). Front for the private subroutine 'oneave' below, checking the
 arguments' dimensions, and doing permutations
 S0 is passed as argument only as reference to nuclei and basis set ]
docs=[line=212
@param [in] mol  structure containing integral program settings 

@param [in] s0  unperturbed overlap matrix ]
inbody=[line=-1
(null)]
===========
-----------
CommentScanner: /home/rof/clone/src/openrsp/prop_contribs.F90:216
input=[
 p(np) perturbation lables]
brief=[line=205
 Contracts the 1-electron integrals perturbed by the perturbations p(:)
 with the perturbed density matrices in D(:) (e.g. D=(/Dxy/) for a 2nd
 order density), and ADDS the result to the property (rsp func) array
 E(:). Front for the private subroutine 'oneave' below, checking the
 arguments' dimensions, and doing permutations
 S0 is passed as argument only as reference to nuclei and basis set ]
docs=[line=212
@param [in] mol  structure containing integral program settings 

@param [in] s0  unperturbed overlap matrix ]
inbody=[line=-1
 p(np) perturbation lables ]
===========
-----------
CommentScanner: /home/rof/clone/src/openrsp/prop_contribs.F90:205
input=[


@param [in] p  p(np) perturbation lables]
brief=[line=205
 Contracts the 1-electron integrals perturbed by the perturbations p(:)
 with the perturbed density matrices in D(:) (e.g. D=(/Dxy/) for a 2nd
 order density), and ADDS the result to the property (rsp func) array
 E(:). Front for the private subroutine 'oneave' below, checking the
 arguments' dimensions, and doing permutations
 S0 is passed as argument only as reference to nuclei and basis set ]
docs=[line=212
@param [in] mol  structure containing integral program settings 

@param [in] s0  unperturbed overlap matrix 

@param [in] p  p(np) perturbation lables ]
inbody=[line=-1
(null)]
===========
-----------
CommentScanner: /home/rof/clone/src/openrsp/prop_contribs.F90:218
input=[
 (un)perturbed density matrices to
 contract perturbed one-electron integrals with.
 If perm present, size(D) = product(dime(perm(np+1:np+nd))),
 if perm not present, size(D) = product(dime(np+1:np+nd))]
brief=[line=205
 Contracts the 1-electron integrals perturbed by the perturbations p(:)
 with the perturbed density matrices in D(:) (e.g. D=(/Dxy/) for a 2nd
 order density), and ADDS the result to the property (rsp func) array
 E(:). Front for the private subroutine 'oneave' below, checking the
 arguments' dimensions, and doing permutations
 S0 is passed as argument only as reference to nuclei and basis set ]
docs=[line=212
@param [in] mol  structure containing integral program settings 

@param [in] s0  unperturbed overlap matrix 

@param [in] p  p(np) perturbation lables ]
inbody=[line=-1
 (un)perturbed density matrices to
 contract perturbed one-electron integrals with.
 If perm present, size(D) = product(dime(perm(np+1:np+nd))),
 if perm not present, size(D) = product(dime(np+1:np+nd)) ]
===========
-----------
CommentScanner: /home/rof/clone/src/openrsp/prop_contribs.F90:205
input=[


@param [in] d  (un)perturbed density matrices to
 contract perturbed one-electron integrals with.
 If perm present, size(D) = product(dime(perm(np+1:np+nd))),
 if perm not present, size(D) = product(dime(np+1:np+nd))]
brief=[line=205
 Contracts the 1-electron integrals perturbed by the perturbations p(:)
 with the perturbed density matrices in D(:) (e.g. D=(/Dxy/) for a 2nd
 order density), and ADDS the result to the property (rsp func) array
 E(:). Front for the private subroutine 'oneave' below, checking the
 arguments' dimensions, and doing permutations
 S0 is passed as argument only as reference to nuclei and basis set ]
docs=[line=212
@param [in] mol  structure containing integral program settings 

@param [in] s0  unperturbed overlap matrix 

@param [in] p  p(np) perturbation lables 

@param [in] d  (un)perturbed density matrices to
 contract perturbed one-electron integrals with.
 If perm present, size(D) = product(dime(perm(np+1:np+nd))),
 if perm not present, size(D) = product(dime(np+1:np+nd)) ]
inbody=[line=-1
(null)]
===========
-----------
CommentScanner: /home/rof/clone/src/openrsp/prop_contribs.F90:223
input=[
 dime(np+nd) = shape(E), dimensions of property]
brief=[line=205
 Contracts the 1-electron integrals perturbed by the perturbations p(:)
 with the perturbed density matrices in D(:) (e.g. D=(/Dxy/) for a 2nd
 order density), and ADDS the result to the property (rsp func) array
 E(:). Front for the private subroutine 'oneave' below, checking the
 arguments' dimensions, and doing permutations
 S0 is passed as argument only as reference to nuclei and basis set ]
docs=[line=212
@param [in] mol  structure containing integral program settings 

@param [in] s0  unperturbed overlap matrix 

@param [in] p  p(np) perturbation lables 

@param [in] d  (un)perturbed density matrices to
 contract perturbed one-electron integrals with.
 If perm present, size(D) = product(dime(perm(np+1:np+nd))),
 if perm not present, size(D) = product(dime(np+1:np+nd)) ]
inbody=[line=-1
 dime(np+nd) = shape(E), dimensions of property ]
===========
-----------
CommentScanner: /home/rof/clone/src/openrsp/prop_contribs.F90:205
input=[


@param [in] dime  dime(np+nd) = shape(E), dimensions of property]
brief=[line=205
 Contracts the 1-electron integrals perturbed by the perturbations p(:)
 with the perturbed density matrices in D(:) (e.g. D=(/Dxy/) for a 2nd
 order density), and ADDS the result to the property (rsp func) array
 E(:). Front for the private subroutine 'oneave' below, checking the
 arguments' dimensions, and doing permutations
 S0 is passed as argument only as reference to nuclei and basis set ]
docs=[line=212
@param [in] mol  structure containing integral program settings 

@param [in] s0  unperturbed overlap matrix 

@param [in] p  p(np) perturbation lables 

@param [in] d  (un)perturbed density matrices to
 contract perturbed one-electron integrals with.
 If perm present, size(D) = product(dime(perm(np+1:np+nd))),
 if perm not present, size(D) = product(dime(np+1:np+nd)) 

@param [in] dime  dime(np+nd) = shape(E), dimensions of property ]
inbody=[line=-1
(null)]
===========
-----------
CommentScanner: /home/rof/clone/src/openrsp/prop_contribs.F90:226
input=[
 property contributions, works incrementally, thus
 contributions are ADDED to E(*). size(E) = product(dime)]
brief=[line=205
 Contracts the 1-electron integrals perturbed by the perturbations p(:)
 with the perturbed density matrices in D(:) (e.g. D=(/Dxy/) for a 2nd
 order density), and ADDS the result to the property (rsp func) array
 E(:). Front for the private subroutine 'oneave' below, checking the
 arguments' dimensions, and doing permutations
 S0 is passed as argument only as reference to nuclei and basis set ]
docs=[line=212
@param [in] mol  structure containing integral program settings 

@param [in] s0  unperturbed overlap matrix 

@param [in] p  p(np) perturbation lables 

@param [in] d  (un)perturbed density matrices to
 contract perturbed one-electron integrals with.
 If perm present, size(D) = product(dime(perm(np+1:np+nd))),
 if perm not present, size(D) = product(dime(np+1:np+nd)) 

@param [in] dime  dime(np+nd) = shape(E), dimensions of property ]
inbody=[line=-1
 property contributions, works incrementally, thus
 contributions are ADDED to E(*). size(E) = product(dime) ]
===========
-----------
CommentScanner: /home/rof/clone/src/openrsp/prop_contribs.F90:205
input=[


@param [in,out] e  property contributions, works incrementally, thus
 contributions are ADDED to E(*). size(E) = product(dime)]
brief=[line=205
 Contracts the 1-electron integrals perturbed by the perturbations p(:)
 with the perturbed density matrices in D(:) (e.g. D=(/Dxy/) for a 2nd
 order density), and ADDS the result to the property (rsp func) array
 E(:). Front for the private subroutine 'oneave' below, checking the
 arguments' dimensions, and doing permutations
 S0 is passed as argument only as reference to nuclei and basis set ]
docs=[line=212
@param [in] mol  structure containing integral program settings 

@param [in] s0  unperturbed overlap matrix 

@param [in] p  p(np) perturbation lables 

@param [in] d  (un)perturbed density matrices to
 contract perturbed one-electron integrals with.
 If perm present, size(D) = product(dime(perm(np+1:np+nd))),
 if perm not present, size(D) = product(dime(np+1:np+nd)) 

@param [in] dime  dime(np+nd) = shape(E), dimensions of property 

@param [in,out] e  property contributions, works incrementally, thus
 contributions are ADDED to E(*). size(E) = product(dime) ]
inbody=[line=-1
(null)]
===========
-----------
CommentScanner: /home/rof/clone/src/openrsp/prop_contribs.F90:230
input=[
 perm(np+nd), permutation of indices.
 For each dimension of p and D, the corresponding dimension in E.
 Default 1 2 ... np+nd (no permutation)]
brief=[line=205
 Contracts the 1-electron integrals perturbed by the perturbations p(:)
 with the perturbed density matrices in D(:) (e.g. D=(/Dxy/) for a 2nd
 order density), and ADDS the result to the property (rsp func) array
 E(:). Front for the private subroutine 'oneave' below, checking the
 arguments' dimensions, and doing permutations
 S0 is passed as argument only as reference to nuclei and basis set ]
docs=[line=212
@param [in] mol  structure containing integral program settings 

@param [in] s0  unperturbed overlap matrix 

@param [in] p  p(np) perturbation lables 

@param [in] d  (un)perturbed density matrices to
 contract perturbed one-electron integrals with.
 If perm present, size(D) = product(dime(perm(np+1:np+nd))),
 if perm not present, size(D) = product(dime(np+1:np+nd)) 

@param [in] dime  dime(np+nd) = shape(E), dimensions of property 

@param [in,out] e  property contributions, works incrementally, thus
 contributions are ADDED to E(*). size(E) = product(dime) ]
inbody=[line=-1
 perm(np+nd), permutation of indices.
 For each dimension of p and D, the corresponding dimension in E.
 Default 1 2 ... np+nd (no permutation) ]
===========
-----------
CommentScanner: /home/rof/clone/src/openrsp/prop_contribs.F90:205
input=[


@param [in] perm  perm(np+nd), permutation of indices.
 For each dimension of p and D, the corresponding dimension in E.
 Default 1 2 ... np+nd (no permutation)]
brief=[line=205
 Contracts the 1-electron integrals perturbed by the perturbations p(:)
 with the perturbed density matrices in D(:) (e.g. D=(/Dxy/) for a 2nd
 order density), and ADDS the result to the property (rsp func) array
 E(:). Front for the private subroutine 'oneave' below, checking the
 arguments' dimensions, and doing permutations
 S0 is passed as argument only as reference to nuclei and basis set ]
docs=[line=212
@param [in] mol  structure containing integral program settings 

@param [in] s0  unperturbed overlap matrix 

@param [in] p  p(np) perturbation lables 

@param [in] d  (un)perturbed density matrices to
 contract perturbed one-electron integrals with.
 If perm present, size(D) = product(dime(perm(np+1:np+nd))),
 if perm not present, size(D) = product(dime(np+1:np+nd)) 

@param [in] dime  dime(np+nd) = shape(E), dimensions of property 

@param [in,out] e  property contributions, works incrementally, thus
 contributions are ADDED to E(*). size(E) = product(dime) 

@param [in] perm  perm(np+nd), permutation of indices.
 For each dimension of p and D, the corresponding dimension in E.
 Default 1 2 ... np+nd (no permutation) ]
inbody=[line=-1
(null)]
===========
-----------
CommentScanner: /home/rof/clone/src/openrsp/prop_contribs.F90:234
input=[
 comp(np), starting component index for each p.
 Default 1 1 ... 1]
brief=[line=205
 Contracts the 1-electron integrals perturbed by the perturbations p(:)
 with the perturbed density matrices in D(:) (e.g. D=(/Dxy/) for a 2nd
 order density), and ADDS the result to the property (rsp func) array
 E(:). Front for the private subroutine 'oneave' below, checking the
 arguments' dimensions, and doing permutations
 S0 is passed as argument only as reference to nuclei and basis set ]
docs=[line=212
@param [in] mol  structure containing integral program settings 

@param [in] s0  unperturbed overlap matrix 

@param [in] p  p(np) perturbation lables 

@param [in] d  (un)perturbed density matrices to
 contract perturbed one-electron integrals with.
 If perm present, size(D) = product(dime(perm(np+1:np+nd))),
 if perm not present, size(D) = product(dime(np+1:np+nd)) 

@param [in] dime  dime(np+nd) = shape(E), dimensions of property 

@param [in,out] e  property contributions, works incrementally, thus
 contributions are ADDED to E(*). size(E) = product(dime) 

@param [in] perm  perm(np+nd), permutation of indices.
 For each dimension of p and D, the corresponding dimension in E.
 Default 1 2 ... np+nd (no permutation) ]
inbody=[line=-1
 comp(np), starting component index for each p.
 Default 1 1 ... 1 ]
===========
-----------
CommentScanner: /home/rof/clone/src/openrsp/prop_contribs.F90:205
input=[


@param [in] comp  comp(np), starting component index for each p.
 Default 1 1 ... 1]
brief=[line=205
 Contracts the 1-electron integrals perturbed by the perturbations p(:)
 with the perturbed density matrices in D(:) (e.g. D=(/Dxy/) for a 2nd
 order density), and ADDS the result to the property (rsp func) array
 E(:). Front for the private subroutine 'oneave' below, checking the
 arguments' dimensions, and doing permutations
 S0 is passed as argument only as reference to nuclei and basis set ]
docs=[line=212
@param [in] mol  structure containing integral program settings 

@param [in] s0  unperturbed overlap matrix 

@param [in] p  p(np) perturbation lables 

@param [in] d  (un)perturbed density matrices to
 contract perturbed one-electron integrals with.
 If perm present, size(D) = product(dime(perm(np+1:np+nd))),
 if perm not present, size(D) = product(dime(np+1:np+nd)) 

@param [in] dime  dime(np+nd) = shape(E), dimensions of property 

@param [in,out] e  property contributions, works incrementally, thus
 contributions are ADDED to E(*). size(E) = product(dime) 

@param [in] perm  perm(np+nd), permutation of indices.
 For each dimension of p and D, the corresponding dimension in E.
 Default 1 2 ... np+nd (no permutation) 

@param [in] comp  comp(np), starting component index for each p.
 Default 1 1 ... 1 ]
inbody=[line=-1
(null)]
===========
-----------
CommentScanner: /home/rof/clone/src/openrsp/prop_contribs.F90:237
input=[
 freq(np), complex frequencies
 for each p, default all zero. Multiply the half-derivative
 overlap integrals, thus no contribution if basis independent of p]
brief=[line=205
 Contracts the 1-electron integrals perturbed by the perturbations p(:)
 with the perturbed density matrices in D(:) (e.g. D=(/Dxy/) for a 2nd
 order density), and ADDS the result to the property (rsp func) array
 E(:). Front for the private subroutine 'oneave' below, checking the
 arguments' dimensions, and doing permutations
 S0 is passed as argument only as reference to nuclei and basis set ]
docs=[line=212
@param [in] mol  structure containing integral program settings 

@param [in] s0  unperturbed overlap matrix 

@param [in] p  p(np) perturbation lables 

@param [in] d  (un)perturbed density matrices to
 contract perturbed one-electron integrals with.
 If perm present, size(D) = product(dime(perm(np+1:np+nd))),
 if perm not present, size(D) = product(dime(np+1:np+nd)) 

@param [in] dime  dime(np+nd) = shape(E), dimensions of property 

@param [in,out] e  property contributions, works incrementally, thus
 contributions are ADDED to E(*). size(E) = product(dime) 

@param [in] perm  perm(np+nd), permutation of indices.
 For each dimension of p and D, the corresponding dimension in E.
 Default 1 2 ... np+nd (no permutation) 

@param [in] comp  comp(np), starting component index for each p.
 Default 1 1 ... 1 ]
inbody=[line=-1
 freq(np), complex frequencies
 for each p, default all zero. Multiply the half-derivative
 overlap integrals, thus no contribution if basis independent of p ]
===========
-----------
CommentScanner: /home/rof/clone/src/openrsp/prop_contribs.F90:205
input=[


@param [in] freq  freq(np), complex frequencies
 for each p, default all zero. Multiply the half-derivative
 overlap integrals, thus no contribution if basis independent of p]
brief=[line=205
 Contracts the 1-electron integrals perturbed by the perturbations p(:)
 with the perturbed density matrices in D(:) (e.g. D=(/Dxy/) for a 2nd
 order density), and ADDS the result to the property (rsp func) array
 E(:). Front for the private subroutine 'oneave' below, checking the
 arguments' dimensions, and doing permutations
 S0 is passed as argument only as reference to nuclei and basis set ]
docs=[line=212
@param [in] mol  structure containing integral program settings 

@param [in] s0  unperturbed overlap matrix 

@param [in] p  p(np) perturbation lables 

@param [in] d  (un)perturbed density matrices to
 contract perturbed one-electron integrals with.
 If perm present, size(D) = product(dime(perm(np+1:np+nd))),
 if perm not present, size(D) = product(dime(np+1:np+nd)) 

@param [in] dime  dime(np+nd) = shape(E), dimensions of property 

@param [in,out] e  property contributions, works incrementally, thus
 contributions are ADDED to E(*). size(E) = product(dime) 

@param [in] perm  perm(np+nd), permutation of indices.
 For each dimension of p and D, the corresponding dimension in E.
 Default 1 2 ... np+nd (no permutation) 

@param [in] comp  comp(np), starting component index for each p.
 Default 1 1 ... 1 

@param [in] freq  freq(np), complex frequencies
 for each p, default all zero. Multiply the half-derivative
 overlap integrals, thus no contribution if basis independent of p ]
inbody=[line=-1
(null)]
===========
-----------
CommentScanner: /home/rof/clone/src/openrsp/prop_contribs.F90:241
input=[
 optional perturbed energy-weighted density matrices.
 Contracted against perturbed overlap integrals]
brief=[line=205
 Contracts the 1-electron integrals perturbed by the perturbations p(:)
 with the perturbed density matrices in D(:) (e.g. D=(/Dxy/) for a 2nd
 order density), and ADDS the result to the property (rsp func) array
 E(:). Front for the private subroutine 'oneave' below, checking the
 arguments' dimensions, and doing permutations
 S0 is passed as argument only as reference to nuclei and basis set ]
docs=[line=212
@param [in] mol  structure containing integral program settings 

@param [in] s0  unperturbed overlap matrix 

@param [in] p  p(np) perturbation lables 

@param [in] d  (un)perturbed density matrices to
 contract perturbed one-electron integrals with.
 If perm present, size(D) = product(dime(perm(np+1:np+nd))),
 if perm not present, size(D) = product(dime(np+1:np+nd)) 

@param [in] dime  dime(np+nd) = shape(E), dimensions of property 

@param [in,out] e  property contributions, works incrementally, thus
 contributions are ADDED to E(*). size(E) = product(dime) 

@param [in] perm  perm(np+nd), permutation of indices.
 For each dimension of p and D, the corresponding dimension in E.
 Default 1 2 ... np+nd (no permutation) 

@param [in] comp  comp(np), starting component index for each p.
 Default 1 1 ... 1 

@param [in] freq  freq(np), complex frequencies
 for each p, default all zero. Multiply the half-derivative
 overlap integrals, thus no contribution if basis independent of p ]
inbody=[line=-1
 optional perturbed energy-weighted density matrices.
 Contracted against perturbed overlap integrals ]
===========
-----------
CommentScanner: /home/rof/clone/src/openrsp/prop_contribs.F90:205
input=[


@param [in] dfd  optional perturbed energy-weighted density matrices.
 Contracted against perturbed overlap integrals]
brief=[line=205
 Contracts the 1-electron integrals perturbed by the perturbations p(:)
 with the perturbed density matrices in D(:) (e.g. D=(/Dxy/) for a 2nd
 order density), and ADDS the result to the property (rsp func) array
 E(:). Front for the private subroutine 'oneave' below, checking the
 arguments' dimensions, and doing permutations
 S0 is passed as argument only as reference to nuclei and basis set ]
docs=[line=212
@param [in] mol  structure containing integral program settings 

@param [in] s0  unperturbed overlap matrix 

@param [in] p  p(np) perturbation lables 

@param [in] d  (un)perturbed density matrices to
 contract perturbed one-electron integrals with.
 If perm present, size(D) = product(dime(perm(np+1:np+nd))),
 if perm not present, size(D) = product(dime(np+1:np+nd)) 

@param [in] dime  dime(np+nd) = shape(E), dimensions of property 

@param [in,out] e  property contributions, works incrementally, thus
 contributions are ADDED to E(*). size(E) = product(dime) 

@param [in] perm  perm(np+nd), permutation of indices.
 For each dimension of p and D, the corresponding dimension in E.
 Default 1 2 ... np+nd (no permutation) 

@param [in] comp  comp(np), starting component index for each p.
 Default 1 1 ... 1 

@param [in] freq  freq(np), complex frequencies
 for each p, default all zero. Multiply the half-derivative
 overlap integrals, thus no contribution if basis independent of p 

@param [in] dfd  optional perturbed energy-weighted density matrices.
 Contracted against perturbed overlap integrals ]
inbody=[line=-1
(null)]
===========
-----------
CommentScanner: /home/rof/clone/src/openrsp/prop_contribs.F90:386
input=[
 structure containing integral program settings]
brief=[line=241
(null)]
docs=[line=241
(null)]
inbody=[line=-1
 structure containing integral program settings ]
===========
-----------
CommentScanner: /home/rof/clone/src/openrsp/prop_contribs.F90:241
input=[


@param [in] mol  structure containing integral program settings]
brief=[line=241
(null)]
docs=[line=243
@param [in] mol  structure containing integral program settings ]
inbody=[line=-1
(null)]
===========
-----------
CommentScanner: /home/rof/clone/src/openrsp/prop_contribs.F90:388
input=[
 unperturbed overlap, to know its dimension]
brief=[line=241
(null)]
docs=[line=243
@param [in] mol  structure containing integral program settings ]
inbody=[line=-1
 unperturbed overlap, to know its dimension ]
===========
-----------
CommentScanner: /home/rof/clone/src/openrsp/prop_contribs.F90:241
input=[


@param [in] s0  unperturbed overlap, to know its dimension]
brief=[line=241
(null)]
docs=[line=243
@param [in] mol  structure containing integral program settings@param [in] s0  unperturbed overlap, to know its dimension ]
inbody=[line=-1
(null)]
===========
-----------
CommentScanner: /home/rof/clone/src/openrsp/prop_contribs.F90:390
input=[
 number of perturbations and order of density]
brief=[line=241
(null)]
docs=[line=243
@param [in] mol  structure containing integral program settings@param [in] s0  unperturbed overlap, to know its dimension ]
inbody=[line=-1
 number of perturbations and order of density ]
===========
-----------
CommentScanner: /home/rof/clone/src/openrsp/prop_contribs.F90:241
input=[


@param [in] np  number of perturbations and order of density]
brief=[line=241
(null)]
docs=[line=243
@param [in] mol  structure containing integral program settings@param [in] s0  unperturbed overlap, to know its dimension@param [in] np  number of perturbations and order of density ]
inbody=[line=-1
(null)]
===========
-----------
CommentScanner: /home/rof/clone/src/openrsp/prop_contribs.F90:392
input=[
 perturbation lables]
brief=[line=241
(null)]
docs=[line=243
@param [in] mol  structure containing integral program settings@param [in] s0  unperturbed overlap, to know its dimension@param [in] np  number of perturbations and order of density ]
inbody=[line=-1
 perturbation lables ]
===========
-----------
CommentScanner: /home/rof/clone/src/openrsp/prop_contribs.F90:241
input=[


@param [in] p  perturbation lables]
brief=[line=241
(null)]
docs=[line=243
@param [in] mol  structure containing integral program settings@param [in] s0  unperturbed overlap, to know its dimension@param [in] np  number of perturbations and order of density@param [in] p  perturbation lables ]
inbody=[line=-1
(null)]
===========
-----------
CommentScanner: /home/rof/clone/src/openrsp/prop_contribs.F90:394
input=[
 lowest component of each perturbation]
brief=[line=241
(null)]
docs=[line=243
@param [in] mol  structure containing integral program settings@param [in] s0  unperturbed overlap, to know its dimension@param [in] np  number of perturbations and order of density@param [in] p  perturbation lables ]
inbody=[line=-1
 lowest component of each perturbation ]
===========
-----------
CommentScanner: /home/rof/clone/src/openrsp/prop_contribs.F90:241
input=[


@param [in] c  lowest component of each perturbation]
brief=[line=241
(null)]
docs=[line=243
@param [in] mol  structure containing integral program settings@param [in] s0  unperturbed overlap, to know its dimension@param [in] np  number of perturbations and order of density@param [in] p  perturbation lables@param [in] c  lowest component of each perturbation ]
inbody=[line=-1
(null)]
===========
-----------
CommentScanner: /home/rof/clone/src/openrsp/prop_contribs.F90:396
input=[
 dimensions of property integrals]
brief=[line=241
(null)]
docs=[line=243
@param [in] mol  structure containing integral program settings@param [in] s0  unperturbed overlap, to know its dimension@param [in] np  number of perturbations and order of density@param [in] p  perturbation lables@param [in] c  lowest component of each perturbation ]
inbody=[line=-1
 dimensions of property integrals ]
===========
-----------
CommentScanner: /home/rof/clone/src/openrsp/prop_contribs.F90:241
input=[


@param [in] dp  dimensions of property integrals]
brief=[line=241
(null)]
docs=[line=243
@param [in] mol  structure containing integral program settings@param [in] s0  unperturbed overlap, to know its dimension@param [in] np  number of perturbations and order of density@param [in] p  perturbation lables@param [in] c  lowest component of each perturbation@param [in] dp  dimensions of property integrals ]
inbody=[line=-1
(null)]
===========
-----------
CommentScanner: /home/rof/clone/src/openrsp/prop_contribs.F90:398
input=[
 frequency of each p]
brief=[line=241
(null)]
docs=[line=243
@param [in] mol  structure containing integral program settings@param [in] s0  unperturbed overlap, to know its dimension@param [in] np  number of perturbations and order of density@param [in] p  perturbation lables@param [in] c  lowest component of each perturbation@param [in] dp  dimensions of property integrals ]
inbody=[line=-1
 frequency of each p ]
===========
-----------
CommentScanner: /home/rof/clone/src/openrsp/prop_contribs.F90:241
input=[


@param [in] w  frequency of each p]
brief=[line=241
(null)]
docs=[line=243
@param [in] mol  structure containing integral program settings@param [in] s0  unperturbed overlap, to know its dimension@param [in] np  number of perturbations and order of density@param [in] p  perturbation lables@param [in] c  lowest component of each perturbation@param [in] dp  dimensions of property integrals@param [in] w  frequency of each p ]
inbody=[line=-1
(null)]
===========
-----------
CommentScanner: /home/rof/clone/src/openrsp/prop_contribs.F90:400
input=[
 dimensions of property integrals]
brief=[line=241
(null)]
docs=[line=243
@param [in] mol  structure containing integral program settings@param [in] s0  unperturbed overlap, to know its dimension@param [in] np  number of perturbations and order of density@param [in] p  perturbation lables@param [in] c  lowest component of each perturbation@param [in] dp  dimensions of property integrals@param [in] w  frequency of each p ]
inbody=[line=-1
 dimensions of property integrals ]
===========
-----------
CommentScanner: /home/rof/clone/src/openrsp/prop_contribs.F90:241
input=[


@param [in] nd  dimensions of property integrals]
brief=[line=241
(null)]
docs=[line=243
@param [in] mol  structure containing integral program settings@param [in] s0  unperturbed overlap, to know its dimension@param [in] np  number of perturbations and order of density@param [in] p  perturbation lables@param [in] c  lowest component of each perturbation@param [in] dp  dimensions of property integrals@param [in] w  frequency of each p@param [in] nd  dimensions of property integrals ]
inbody=[line=-1
(null)]
===========
-----------
CommentScanner: /home/rof/clone/src/openrsp/prop_contribs.F90:402
input=[
 un-/perturbed density matrices,
 size(D) = product(1+de(np+1:np+nd))]
brief=[line=241
(null)]
docs=[line=243
@param [in] mol  structure containing integral program settings@param [in] s0  unperturbed overlap, to know its dimension@param [in] np  number of perturbations and order of density@param [in] p  perturbation lables@param [in] c  lowest component of each perturbation@param [in] dp  dimensions of property integrals@param [in] w  frequency of each p@param [in] nd  dimensions of property integrals ]
inbody=[line=-1
 un-/perturbed density matrices,
 size(D) = product(1+de(np+1:np+nd)) ]
===========
-----------
CommentScanner: /home/rof/clone/src/openrsp/prop_contribs.F90:241
input=[


@param [in] d  un-/perturbed density matrices,
 size(D) = product(1+de(np+1:np+nd))]
brief=[line=241
(null)]
docs=[line=243
@param [in] mol  structure containing integral program settings@param [in] s0  unperturbed overlap, to know its dimension@param [in] np  number of perturbations and order of density@param [in] p  perturbation lables@param [in] c  lowest component of each perturbation@param [in] dp  dimensions of property integrals@param [in] w  frequency of each p@param [in] nd  dimensions of property integrals@param [in] d  un-/perturbed density matrices,
 size(D) = product(1+de(np+1:np+nd)) ]
inbody=[line=-1
(null)]
===========
-----------
CommentScanner: /home/rof/clone/src/openrsp/prop_contribs.F90:406
input=[
 resulting one-electron property contributions,
 size(E) = product(dp) * nd]
brief=[line=241
(null)]
docs=[line=243
@param [in] mol  structure containing integral program settings@param [in] s0  unperturbed overlap, to know its dimension@param [in] np  number of perturbations and order of density@param [in] p  perturbation lables@param [in] c  lowest component of each perturbation@param [in] dp  dimensions of property integrals@param [in] w  frequency of each p@param [in] nd  dimensions of property integrals@param [in] d  un-/perturbed density matrices,
 size(D) = product(1+de(np+1:np+nd)) ]
inbody=[line=-1
 resulting one-electron property contributions,
 size(E) = product(dp) * nd ]
===========
-----------
CommentScanner: /home/rof/clone/src/openrsp/prop_contribs.F90:241
input=[


@param [out] e  resulting one-electron property contributions,
 size(E) = product(dp) * nd]
brief=[line=241
(null)]
docs=[line=243
@param [in] mol  structure containing integral program settings@param [in] s0  unperturbed overlap, to know its dimension@param [in] np  number of perturbations and order of density@param [in] p  perturbation lables@param [in] c  lowest component of each perturbation@param [in] dp  dimensions of property integrals@param [in] w  frequency of each p@param [in] nd  dimensions of property integrals@param [in] d  un-/perturbed density matrices,
 size(D) = product(1+de(np+1:np+nd))@param [out] e  resulting one-electron property contributions,
 size(E) = product(dp) * nd ]
inbody=[line=-1
(null)]
===========
-----------
CommentScanner: /home/rof/clone/src/openrsp/prop_contribs.F90:409
input=[
 un-/perturbed energy-weighted density matrices,
 Should have size(DFD) = size(D)]
brief=[line=241
(null)]
docs=[line=243
@param [in] mol  structure containing integral program settings@param [in] s0  unperturbed overlap, to know its dimension@param [in] np  number of perturbations and order of density@param [in] p  perturbation lables@param [in] c  lowest component of each perturbation@param [in] dp  dimensions of property integrals@param [in] w  frequency of each p@param [in] nd  dimensions of property integrals@param [in] d  un-/perturbed density matrices,
 size(D) = product(1+de(np+1:np+nd))@param [out] e  resulting one-electron property contributions,
 size(E) = product(dp) * nd ]
inbody=[line=-1
 un-/perturbed energy-weighted density matrices,
 Should have size(DFD) = size(D) ]
===========
-----------
CommentScanner: /home/rof/clone/src/openrsp/prop_contribs.F90:241
input=[


@param [in] dfd  un-/perturbed energy-weighted density matrices,
 Should have size(DFD) = size(D)]
brief=[line=241
(null)]
docs=[line=243
@param [in] mol  structure containing integral program settings@param [in] s0  unperturbed overlap, to know its dimension@param [in] np  number of perturbations and order of density@param [in] p  perturbation lables@param [in] c  lowest component of each perturbation@param [in] dp  dimensions of property integrals@param [in] w  frequency of each p@param [in] nd  dimensions of property integrals@param [in] d  un-/perturbed density matrices,
 size(D) = product(1+de(np+1:np+nd))@param [out] e  resulting one-electron property contributions,
 size(E) = product(dp) * nd@param [in] dfd  un-/perturbed energy-weighted density matrices,
 Should have size(DFD) = size(D) ]
inbody=[line=-1
(null)]
===========
-----------
CommentScanner: /home/rof/clone/src/openrsp/prop_contribs.F90:443
input=[
 \todo #ifdef GEN1INT_DALTON
 \todo                call load_gen1int( xyz(c(1)+i) // 'DIPLEN ', A(1) )
 \todo #else]
brief=[line=241
(null)]
docs=[line=243
@param [in] mol  structure containing integral program settings@param [in] s0  unperturbed overlap, to know its dimension@param [in] np  number of perturbations and order of density@param [in] p  perturbation lables@param [in] c  lowest component of each perturbation@param [in] dp  dimensions of property integrals@param [in] w  frequency of each p@param [in] nd  dimensions of property integrals@param [in] d  un-/perturbed density matrices,
 size(D) = product(1+de(np+1:np+nd))@param [out] e  resulting one-electron property contributions,
 size(E) = product(dp) * nd@param [in] dfd  un-/perturbed energy-weighted density matrices,
 Should have size(DFD) = size(D) ]
inbody=[line=-1
\xrefitem todo 1.\xrefitem todo 2.\xrefitem todo 3.]
===========
-----------
CommentScanner: /home/rof/clone/src/openrsp/prop_contribs.F90:447
input=[
 \todo #endif]
brief=[line=241
(null)]
docs=[line=243
@param [in] mol  structure containing integral program settings@param [in] s0  unperturbed overlap, to know its dimension@param [in] np  number of perturbations and order of density@param [in] p  perturbation lables@param [in] c  lowest component of each perturbation@param [in] dp  dimensions of property integrals@param [in] w  frequency of each p@param [in] nd  dimensions of property integrals@param [in] d  un-/perturbed density matrices,
 size(D) = product(1+de(np+1:np+nd))@param [out] e  resulting one-electron property contributions,
 size(E) = product(dp) * nd@param [in] dfd  un-/perturbed energy-weighted density matrices,
 Should have size(DFD) = size(D) ]
inbody=[line=-1
\xrefitem todo 1.\xrefitem todo 2.\xrefitem todo 3.

\xrefitem todo 4.]
===========
-----------
CommentScanner: /home/rof/clone/src/openrsp/prop_contribs.F90:911
input=[
 Contract the 2-electron integrals perturbed by the perturbations p(:)
 with the perturbed density matrix expansion in D(:) (e.g. D=(/D,Dx,Dy,Dxy/)
 for a 2nd order expansion), and ADDS the result to the property (rsp func)
 array E(:). Front for the private subroutine 'twoave' below, checking the
 arguments' dimensions, and doing permutations
 D(1) serves as reference to nuclei, basis and model/functional]
brief=[line=911
 Contract the 2-electron integrals perturbed by the perturbations p(:)
 with the perturbed density matrix expansion in D(:) (e.g. D=(/D,Dx,Dy,Dxy/)
 for a 2nd order expansion), and ADDS the result to the property (rsp func)
 array E(:). Front for the private subroutine 'twoave' below, checking the
 arguments' dimensions, and doing permutations
 D(1) serves as reference to nuclei, basis and model/functional ]
docs=[line=916
(null)]
inbody=[line=-1
(null)]
===========
-----------
CommentScanner: /home/rof/clone/src/openrsp/prop_contribs.F90:918
input=[
 structure containing integral program settings]
brief=[line=911
 Contract the 2-electron integrals perturbed by the perturbations p(:)
 with the perturbed density matrix expansion in D(:) (e.g. D=(/D,Dx,Dy,Dxy/)
 for a 2nd order expansion), and ADDS the result to the property (rsp func)
 array E(:). Front for the private subroutine 'twoave' below, checking the
 arguments' dimensions, and doing permutations
 D(1) serves as reference to nuclei, basis and model/functional ]
docs=[line=916
(null)]
inbody=[line=-1
 structure containing integral program settings ]
===========
-----------
CommentScanner: /home/rof/clone/src/openrsp/prop_contribs.F90:911
input=[


@param [in] mol  structure containing integral program settings]
brief=[line=911
 Contract the 2-electron integrals perturbed by the perturbations p(:)
 with the perturbed density matrix expansion in D(:) (e.g. D=(/D,Dx,Dy,Dxy/)
 for a 2nd order expansion), and ADDS the result to the property (rsp func)
 array E(:). Front for the private subroutine 'twoave' below, checking the
 arguments' dimensions, and doing permutations
 D(1) serves as reference to nuclei, basis and model/functional ]
docs=[line=918
@param [in] mol  structure containing integral program settings ]
inbody=[line=-1
(null)]
===========
-----------
CommentScanner: /home/rof/clone/src/openrsp/prop_contribs.F90:920
input=[
 p(np) perturbation lables]
brief=[line=911
 Contract the 2-electron integrals perturbed by the perturbations p(:)
 with the perturbed density matrix expansion in D(:) (e.g. D=(/D,Dx,Dy,Dxy/)
 for a 2nd order expansion), and ADDS the result to the property (rsp func)
 array E(:). Front for the private subroutine 'twoave' below, checking the
 arguments' dimensions, and doing permutations
 D(1) serves as reference to nuclei, basis and model/functional ]
docs=[line=918
@param [in] mol  structure containing integral program settings ]
inbody=[line=-1
 p(np) perturbation lables ]
===========
-----------
CommentScanner: /home/rof/clone/src/openrsp/prop_contribs.F90:911
input=[


@param [in] p  p(np) perturbation lables]
brief=[line=911
 Contract the 2-electron integrals perturbed by the perturbations p(:)
 with the perturbed density matrix expansion in D(:) (e.g. D=(/D,Dx,Dy,Dxy/)
 for a 2nd order expansion), and ADDS the result to the property (rsp func)
 array E(:). Front for the private subroutine 'twoave' below, checking the
 arguments' dimensions, and doing permutations
 D(1) serves as reference to nuclei, basis and model/functional ]
docs=[line=918
@param [in] mol  structure containing integral program settings 

@param [in] p  p(np) perturbation lables ]
inbody=[line=-1
(null)]
===========
-----------
CommentScanner: /home/rof/clone/src/openrsp/prop_contribs.F90:922
input=[
 (un)perturbed density matrices to contract perturbed one-electron
 integrals with. If perm present, size(D) = product(dime(perm(np+1:np+nd))),
 if perm not present, size(D) = product(dime(np+1:np+nd))]
brief=[line=911
 Contract the 2-electron integrals perturbed by the perturbations p(:)
 with the perturbed density matrix expansion in D(:) (e.g. D=(/D,Dx,Dy,Dxy/)
 for a 2nd order expansion), and ADDS the result to the property (rsp func)
 array E(:). Front for the private subroutine 'twoave' below, checking the
 arguments' dimensions, and doing permutations
 D(1) serves as reference to nuclei, basis and model/functional ]
docs=[line=918
@param [in] mol  structure containing integral program settings 

@param [in] p  p(np) perturbation lables ]
inbody=[line=-1
 (un)perturbed density matrices to contract perturbed one-electron
 integrals with. If perm present, size(D) = product(dime(perm(np+1:np+nd))),
 if perm not present, size(D) = product(dime(np+1:np+nd)) ]
===========
-----------
CommentScanner: /home/rof/clone/src/openrsp/prop_contribs.F90:911
input=[


@param [in] d  (un)perturbed density matrices to contract perturbed one-electron
 integrals with. If perm present, size(D) = product(dime(perm(np+1:np+nd))),
 if perm not present, size(D) = product(dime(np+1:np+nd))]
brief=[line=911
 Contract the 2-electron integrals perturbed by the perturbations p(:)
 with the perturbed density matrix expansion in D(:) (e.g. D=(/D,Dx,Dy,Dxy/)
 for a 2nd order expansion), and ADDS the result to the property (rsp func)
 array E(:). Front for the private subroutine 'twoave' below, checking the
 arguments' dimensions, and doing permutations
 D(1) serves as reference to nuclei, basis and model/functional ]
docs=[line=918
@param [in] mol  structure containing integral program settings 

@param [in] p  p(np) perturbation lables 

@param [in] d  (un)perturbed density matrices to contract perturbed one-electron
 integrals with. If perm present, size(D) = product(dime(perm(np+1:np+nd))),
 if perm not present, size(D) = product(dime(np+1:np+nd)) ]
inbody=[line=-1
(null)]
===========
-----------
CommentScanner: /home/rof/clone/src/openrsp/prop_contribs.F90:926
input=[
 dime(np+nd) = shape(E), dimensions of property]
brief=[line=911
 Contract the 2-electron integrals perturbed by the perturbations p(:)
 with the perturbed density matrix expansion in D(:) (e.g. D=(/D,Dx,Dy,Dxy/)
 for a 2nd order expansion), and ADDS the result to the property (rsp func)
 array E(:). Front for the private subroutine 'twoave' below, checking the
 arguments' dimensions, and doing permutations
 D(1) serves as reference to nuclei, basis and model/functional ]
docs=[line=918
@param [in] mol  structure containing integral program settings 

@param [in] p  p(np) perturbation lables 

@param [in] d  (un)perturbed density matrices to contract perturbed one-electron
 integrals with. If perm present, size(D) = product(dime(perm(np+1:np+nd))),
 if perm not present, size(D) = product(dime(np+1:np+nd)) ]
inbody=[line=-1
 dime(np+nd) = shape(E), dimensions of property ]
===========
-----------
CommentScanner: /home/rof/clone/src/openrsp/prop_contribs.F90:911
input=[


@param [in] dime  dime(np+nd) = shape(E), dimensions of property]
brief=[line=911
 Contract the 2-electron integrals perturbed by the perturbations p(:)
 with the perturbed density matrix expansion in D(:) (e.g. D=(/D,Dx,Dy,Dxy/)
 for a 2nd order expansion), and ADDS the result to the property (rsp func)
 array E(:). Front for the private subroutine 'twoave' below, checking the
 arguments' dimensions, and doing permutations
 D(1) serves as reference to nuclei, basis and model/functional ]
docs=[line=918
@param [in] mol  structure containing integral program settings 

@param [in] p  p(np) perturbation lables 

@param [in] d  (un)perturbed density matrices to contract perturbed one-electron
 integrals with. If perm present, size(D) = product(dime(perm(np+1:np+nd))),
 if perm not present, size(D) = product(dime(np+1:np+nd)) 

@param [in] dime  dime(np+nd) = shape(E), dimensions of property ]
inbody=[line=-1
(null)]
===========
-----------
CommentScanner: /home/rof/clone/src/openrsp/prop_contribs.F90:929
input=[
 property contributions, works incrementally, thus contributions are
 ADDED to E(*). size(E) = product(dime)]
brief=[line=911
 Contract the 2-electron integrals perturbed by the perturbations p(:)
 with the perturbed density matrix expansion in D(:) (e.g. D=(/D,Dx,Dy,Dxy/)
 for a 2nd order expansion), and ADDS the result to the property (rsp func)
 array E(:). Front for the private subroutine 'twoave' below, checking the
 arguments' dimensions, and doing permutations
 D(1) serves as reference to nuclei, basis and model/functional ]
docs=[line=918
@param [in] mol  structure containing integral program settings 

@param [in] p  p(np) perturbation lables 

@param [in] d  (un)perturbed density matrices to contract perturbed one-electron
 integrals with. If perm present, size(D) = product(dime(perm(np+1:np+nd))),
 if perm not present, size(D) = product(dime(np+1:np+nd)) 

@param [in] dime  dime(np+nd) = shape(E), dimensions of property ]
inbody=[line=-1
 property contributions, works incrementally, thus contributions are
 ADDED to E(*). size(E) = product(dime) ]
===========
-----------
CommentScanner: /home/rof/clone/src/openrsp/prop_contribs.F90:911
input=[


@param [in,out] e  property contributions, works incrementally, thus contributions are
 ADDED to E(*). size(E) = product(dime)]
brief=[line=911
 Contract the 2-electron integrals perturbed by the perturbations p(:)
 with the perturbed density matrix expansion in D(:) (e.g. D=(/D,Dx,Dy,Dxy/)
 for a 2nd order expansion), and ADDS the result to the property (rsp func)
 array E(:). Front for the private subroutine 'twoave' below, checking the
 arguments' dimensions, and doing permutations
 D(1) serves as reference to nuclei, basis and model/functional ]
docs=[line=918
@param [in] mol  structure containing integral program settings 

@param [in] p  p(np) perturbation lables 

@param [in] d  (un)perturbed density matrices to contract perturbed one-electron
 integrals with. If perm present, size(D) = product(dime(perm(np+1:np+nd))),
 if perm not present, size(D) = product(dime(np+1:np+nd)) 

@param [in] dime  dime(np+nd) = shape(E), dimensions of property 

@param [in,out] e  property contributions, works incrementally, thus contributions are
 ADDED to E(*). size(E) = product(dime) ]
inbody=[line=-1
(null)]
===========
-----------
CommentScanner: /home/rof/clone/src/openrsp/prop_contribs.F90:933
input=[
 perm(np+nd), permutation of indices. For each dimension of p and D,
 the corresponding dimension in E. Default 1 2 ... np+nd (no permutation)]
brief=[line=911
 Contract the 2-electron integrals perturbed by the perturbations p(:)
 with the perturbed density matrix expansion in D(:) (e.g. D=(/D,Dx,Dy,Dxy/)
 for a 2nd order expansion), and ADDS the result to the property (rsp func)
 array E(:). Front for the private subroutine 'twoave' below, checking the
 arguments' dimensions, and doing permutations
 D(1) serves as reference to nuclei, basis and model/functional ]
docs=[line=918
@param [in] mol  structure containing integral program settings 

@param [in] p  p(np) perturbation lables 

@param [in] d  (un)perturbed density matrices to contract perturbed one-electron
 integrals with. If perm present, size(D) = product(dime(perm(np+1:np+nd))),
 if perm not present, size(D) = product(dime(np+1:np+nd)) 

@param [in] dime  dime(np+nd) = shape(E), dimensions of property 

@param [in,out] e  property contributions, works incrementally, thus contributions are
 ADDED to E(*). size(E) = product(dime) ]
inbody=[line=-1
 perm(np+nd), permutation of indices. For each dimension of p and D,
 the corresponding dimension in E. Default 1 2 ... np+nd (no permutation) ]
===========
-----------
CommentScanner: /home/rof/clone/src/openrsp/prop_contribs.F90:911
input=[


@param [in] perm  perm(np+nd), permutation of indices. For each dimension of p and D,
 the corresponding dimension in E. Default 1 2 ... np+nd (no permutation)]
brief=[line=911
 Contract the 2-electron integrals perturbed by the perturbations p(:)
 with the perturbed density matrix expansion in D(:) (e.g. D=(/D,Dx,Dy,Dxy/)
 for a 2nd order expansion), and ADDS the result to the property (rsp func)
 array E(:). Front for the private subroutine 'twoave' below, checking the
 arguments' dimensions, and doing permutations
 D(1) serves as reference to nuclei, basis and model/functional ]
docs=[line=918
@param [in] mol  structure containing integral program settings 

@param [in] p  p(np) perturbation lables 

@param [in] d  (un)perturbed density matrices to contract perturbed one-electron
 integrals with. If perm present, size(D) = product(dime(perm(np+1:np+nd))),
 if perm not present, size(D) = product(dime(np+1:np+nd)) 

@param [in] dime  dime(np+nd) = shape(E), dimensions of property 

@param [in,out] e  property contributions, works incrementally, thus contributions are
 ADDED to E(*). size(E) = product(dime) 

@param [in] perm  perm(np+nd), permutation of indices. For each dimension of p and D,
 the corresponding dimension in E. Default 1 2 ... np+nd (no permutation) ]
inbody=[line=-1
(null)]
===========
-----------
CommentScanner: /home/rof/clone/src/openrsp/prop_contribs.F90:936
input=[
 comp(np), starting component index for each p. Default 1 1 ... 1]
brief=[line=911
 Contract the 2-electron integrals perturbed by the perturbations p(:)
 with the perturbed density matrix expansion in D(:) (e.g. D=(/D,Dx,Dy,Dxy/)
 for a 2nd order expansion), and ADDS the result to the property (rsp func)
 array E(:). Front for the private subroutine 'twoave' below, checking the
 arguments' dimensions, and doing permutations
 D(1) serves as reference to nuclei, basis and model/functional ]
docs=[line=918
@param [in] mol  structure containing integral program settings 

@param [in] p  p(np) perturbation lables 

@param [in] d  (un)perturbed density matrices to contract perturbed one-electron
 integrals with. If perm present, size(D) = product(dime(perm(np+1:np+nd))),
 if perm not present, size(D) = product(dime(np+1:np+nd)) 

@param [in] dime  dime(np+nd) = shape(E), dimensions of property 

@param [in,out] e  property contributions, works incrementally, thus contributions are
 ADDED to E(*). size(E) = product(dime) 

@param [in] perm  perm(np+nd), permutation of indices. For each dimension of p and D,
 the corresponding dimension in E. Default 1 2 ... np+nd (no permutation) ]
inbody=[line=-1
 comp(np), starting component index for each p. Default 1 1 ... 1 ]
===========
-----------
CommentScanner: /home/rof/clone/src/openrsp/prop_contribs.F90:911
input=[


@param [in] comp  comp(np), starting component index for each p. Default 1 1 ... 1]
brief=[line=911
 Contract the 2-electron integrals perturbed by the perturbations p(:)
 with the perturbed density matrix expansion in D(:) (e.g. D=(/D,Dx,Dy,Dxy/)
 for a 2nd order expansion), and ADDS the result to the property (rsp func)
 array E(:). Front for the private subroutine 'twoave' below, checking the
 arguments' dimensions, and doing permutations
 D(1) serves as reference to nuclei, basis and model/functional ]
docs=[line=918
@param [in] mol  structure containing integral program settings 

@param [in] p  p(np) perturbation lables 

@param [in] d  (un)perturbed density matrices to contract perturbed one-electron
 integrals with. If perm present, size(D) = product(dime(perm(np+1:np+nd))),
 if perm not present, size(D) = product(dime(np+1:np+nd)) 

@param [in] dime  dime(np+nd) = shape(E), dimensions of property 

@param [in,out] e  property contributions, works incrementally, thus contributions are
 ADDED to E(*). size(E) = product(dime) 

@param [in] perm  perm(np+nd), permutation of indices. For each dimension of p and D,
 the corresponding dimension in E. Default 1 2 ... np+nd (no permutation) 

@param [in] comp  comp(np), starting component index for each p. Default 1 1 ... 1 ]
inbody=[line=-1
(null)]
===========
-----------
CommentScanner: /home/rof/clone/src/openrsp/prop_contribs.F90:1034
input=[
 structure containing integral program settings]
brief=[line=936
(null)]
docs=[line=936
(null)]
inbody=[line=-1
 structure containing integral program settings ]
===========
-----------
CommentScanner: /home/rof/clone/src/openrsp/prop_contribs.F90:936
input=[


@param [in] mol  structure containing integral program settings]
brief=[line=936
(null)]
docs=[line=938
@param [in] mol  structure containing integral program settings ]
inbody=[line=-1
(null)]
===========
-----------
CommentScanner: /home/rof/clone/src/openrsp/prop_contribs.F90:1036
input=[
 number of perturbations and order of density]
brief=[line=936
(null)]
docs=[line=938
@param [in] mol  structure containing integral program settings ]
inbody=[line=-1
 number of perturbations and order of density ]
===========
-----------
CommentScanner: /home/rof/clone/src/openrsp/prop_contribs.F90:936
input=[


@param [in] np  number of perturbations and order of density]
brief=[line=936
(null)]
docs=[line=938
@param [in] mol  structure containing integral program settings@param [in] np  number of perturbations and order of density ]
inbody=[line=-1
(null)]
===========
-----------
CommentScanner: /home/rof/clone/src/openrsp/prop_contribs.F90:936
input=[


@param [in] nd  number of perturbations and order of density]
brief=[line=936
(null)]
docs=[line=938
@param [in] mol  structure containing integral program settings@param [in] np  number of perturbations and order of density@param [in] nd  number of perturbations and order of density ]
inbody=[line=-1
(null)]
===========
-----------
CommentScanner: /home/rof/clone/src/openrsp/prop_contribs.F90:1038
input=[
 perturbation lables]
brief=[line=936
(null)]
docs=[line=938
@param [in] mol  structure containing integral program settings@param [in] np  number of perturbations and order of density@param [in] nd  number of perturbations and order of density ]
inbody=[line=-1
 perturbation lables ]
===========
-----------
CommentScanner: /home/rof/clone/src/openrsp/prop_contribs.F90:936
input=[


@param [in] p  perturbation lables]
brief=[line=936
(null)]
docs=[line=938
@param [in] mol  structure containing integral program settings@param [in] np  number of perturbations and order of density@param [in] nd  number of perturbations and order of density@param [in] p  perturbation lables ]
inbody=[line=-1
(null)]
===========
-----------
CommentScanner: /home/rof/clone/src/openrsp/prop_contribs.F90:1040
input=[
 lowest component of each perturbation]
brief=[line=936
(null)]
docs=[line=938
@param [in] mol  structure containing integral program settings@param [in] np  number of perturbations and order of density@param [in] nd  number of perturbations and order of density@param [in] p  perturbation lables ]
inbody=[line=-1
 lowest component of each perturbation ]
===========
-----------
CommentScanner: /home/rof/clone/src/openrsp/prop_contribs.F90:936
input=[


@param [in] c  lowest component of each perturbation]
brief=[line=936
(null)]
docs=[line=938
@param [in] mol  structure containing integral program settings@param [in] np  number of perturbations and order of density@param [in] nd  number of perturbations and order of density@param [in] p  perturbation lables@param [in] c  lowest component of each perturbation ]
inbody=[line=-1
(null)]
===========
-----------
CommentScanner: /home/rof/clone/src/openrsp/prop_contribs.F90:1042
input=[
 dimensions of property (E)]
brief=[line=936
(null)]
docs=[line=938
@param [in] mol  structure containing integral program settings@param [in] np  number of perturbations and order of density@param [in] nd  number of perturbations and order of density@param [in] p  perturbation lables@param [in] c  lowest component of each perturbation ]
inbody=[line=-1
 dimensions of property (E) ]
===========
-----------
CommentScanner: /home/rof/clone/src/openrsp/prop_contribs.F90:936
input=[


@param [in] de  dimensions of property (E)]
brief=[line=936
(null)]
docs=[line=938
@param [in] mol  structure containing integral program settings@param [in] np  number of perturbations and order of density@param [in] nd  number of perturbations and order of density@param [in] p  perturbation lables@param [in] c  lowest component of each perturbation@param [in] de  dimensions of property (E) ]
inbody=[line=-1
(null)]
===========
-----------
CommentScanner: /home/rof/clone/src/openrsp/prop_contribs.F90:1044
input=[
 un-/perturbed density matrices (expension),
 size(D) = product(1+de(np+1:np+nd))]
brief=[line=936
(null)]
docs=[line=938
@param [in] mol  structure containing integral program settings@param [in] np  number of perturbations and order of density@param [in] nd  number of perturbations and order of density@param [in] p  perturbation lables@param [in] c  lowest component of each perturbation@param [in] de  dimensions of property (E) ]
inbody=[line=-1
 un-/perturbed density matrices (expension),
 size(D) = product(1+de(np+1:np+nd)) ]
===========
-----------
CommentScanner: /home/rof/clone/src/openrsp/prop_contribs.F90:936
input=[


@param [in] d  un-/perturbed density matrices (expension),
 size(D) = product(1+de(np+1:np+nd))]
brief=[line=936
(null)]
docs=[line=938
@param [in] mol  structure containing integral program settings@param [in] np  number of perturbations and order of density@param [in] nd  number of perturbations and order of density@param [in] p  perturbation lables@param [in] c  lowest component of each perturbation@param [in] de  dimensions of property (E)@param [in] d  un-/perturbed density matrices (expension),
 size(D) = product(1+de(np+1:np+nd)) ]
inbody=[line=-1
(null)]
===========
-----------
CommentScanner: /home/rof/clone/src/openrsp/prop_contribs.F90:1047
input=[
 where to ADD property contributions
 (works incrementally), size(E) = product(de)]
brief=[line=936
(null)]
docs=[line=938
@param [in] mol  structure containing integral program settings@param [in] np  number of perturbations and order of density@param [in] nd  number of perturbations and order of density@param [in] p  perturbation lables@param [in] c  lowest component of each perturbation@param [in] de  dimensions of property (E)@param [in] d  un-/perturbed density matrices (expension),
 size(D) = product(1+de(np+1:np+nd)) ]
inbody=[line=-1
 where to ADD property contributions
 (works incrementally), size(E) = product(de) ]
===========
-----------
CommentScanner: /home/rof/clone/src/openrsp/prop_contribs.F90:936
input=[


@param [out] e  where to ADD property contributions
 (works incrementally), size(E) = product(de)]
brief=[line=936
(null)]
docs=[line=938
@param [in] mol  structure containing integral program settings@param [in] np  number of perturbations and order of density@param [in] nd  number of perturbations and order of density@param [in] p  perturbation lables@param [in] c  lowest component of each perturbation@param [in] de  dimensions of property (E)@param [in] d  un-/perturbed density matrices (expension),
 size(D) = product(1+de(np+1:np+nd))@param [out] e  where to ADD property contributions
 (works incrementally), size(E) = product(de) ]
inbody=[line=-1
(null)]
===========
-----------
CommentScanner: /home/rof/clone/src/openrsp/prop_contribs.F90:1356
input=[
 Calculates the 1-electron integrals perturbed by the perturbations p(:)
 and ADDS the integrals to the perturbed Fock matrices F(:).
 Front for the private subroutine 'oneint' below, checking the
 arguments' dimensions, and doing permutations
 S0 is passed as argument only as reference to nuclei and basis set]
brief=[line=1356
 Calculates the 1-electron integrals perturbed by the perturbations p(:)
 and ADDS the integrals to the perturbed Fock matrices F(:).
 Front for the private subroutine 'oneint' below, checking the
 arguments' dimensions, and doing permutations
 S0 is passed as argument only as reference to nuclei and basis set ]
docs=[line=1360
(null)]
inbody=[line=-1
(null)]
===========
-----------
CommentScanner: /home/rof/clone/src/openrsp/prop_contribs.F90:1362
input=[
 mol/basis data needed by integral program]
brief=[line=1356
 Calculates the 1-electron integrals perturbed by the perturbations p(:)
 and ADDS the integrals to the perturbed Fock matrices F(:).
 Front for the private subroutine 'oneint' below, checking the
 arguments' dimensions, and doing permutations
 S0 is passed as argument only as reference to nuclei and basis set ]
docs=[line=1360
(null)]
inbody=[line=-1
 mol/basis data needed by integral program ]
===========
-----------
CommentScanner: /home/rof/clone/src/openrsp/prop_contribs.F90:1356
input=[


@param [in] mol  mol/basis data needed by integral program]
brief=[line=1356
 Calculates the 1-electron integrals perturbed by the perturbations p(:)
 and ADDS the integrals to the perturbed Fock matrices F(:).
 Front for the private subroutine 'oneint' below, checking the
 arguments' dimensions, and doing permutations
 S0 is passed as argument only as reference to nuclei and basis set ]
docs=[line=1362
@param [in] mol  mol/basis data needed by integral program ]
inbody=[line=-1
(null)]
===========
-----------
CommentScanner: /home/rof/clone/src/openrsp/prop_contribs.F90:1364
input=[
 unperturbed overlap matrix]
brief=[line=1356
 Calculates the 1-electron integrals perturbed by the perturbations p(:)
 and ADDS the integrals to the perturbed Fock matrices F(:).
 Front for the private subroutine 'oneint' below, checking the
 arguments' dimensions, and doing permutations
 S0 is passed as argument only as reference to nuclei and basis set ]
docs=[line=1362
@param [in] mol  mol/basis data needed by integral program ]
inbody=[line=-1
 unperturbed overlap matrix ]
===========
-----------
CommentScanner: /home/rof/clone/src/openrsp/prop_contribs.F90:1356
input=[


@param [in] s0  unperturbed overlap matrix]
brief=[line=1356
 Calculates the 1-electron integrals perturbed by the perturbations p(:)
 and ADDS the integrals to the perturbed Fock matrices F(:).
 Front for the private subroutine 'oneint' below, checking the
 arguments' dimensions, and doing permutations
 S0 is passed as argument only as reference to nuclei and basis set ]
docs=[line=1362
@param [in] mol  mol/basis data needed by integral program 

@param [in] s0  unperturbed overlap matrix ]
inbody=[line=-1
(null)]
===========
-----------
CommentScanner: /home/rof/clone/src/openrsp/prop_contribs.F90:1366
input=[
 perturbation lables]
brief=[line=1356
 Calculates the 1-electron integrals perturbed by the perturbations p(:)
 and ADDS the integrals to the perturbed Fock matrices F(:).
 Front for the private subroutine 'oneint' below, checking the
 arguments' dimensions, and doing permutations
 S0 is passed as argument only as reference to nuclei and basis set ]
docs=[line=1362
@param [in] mol  mol/basis data needed by integral program 

@param [in] s0  unperturbed overlap matrix ]
inbody=[line=-1
 perturbation lables ]
===========
-----------
CommentScanner: /home/rof/clone/src/openrsp/prop_contribs.F90:1356
input=[


@param [in] p  perturbation lables]
brief=[line=1356
 Calculates the 1-electron integrals perturbed by the perturbations p(:)
 and ADDS the integrals to the perturbed Fock matrices F(:).
 Front for the private subroutine 'oneint' below, checking the
 arguments' dimensions, and doing permutations
 S0 is passed as argument only as reference to nuclei and basis set ]
docs=[line=1362
@param [in] mol  mol/basis data needed by integral program 

@param [in] s0  unperturbed overlap matrix 

@param [in] p  perturbation lables ]
inbody=[line=-1
(null)]
===========
-----------
CommentScanner: /home/rof/clone/src/openrsp/prop_contribs.F90:1368
input=[
 shape(F), size(dimp) = size(p), dimensions of perturbed
 Fock matrices F(:)]
brief=[line=1356
 Calculates the 1-electron integrals perturbed by the perturbations p(:)
 and ADDS the integrals to the perturbed Fock matrices F(:).
 Front for the private subroutine 'oneint' below, checking the
 arguments' dimensions, and doing permutations
 S0 is passed as argument only as reference to nuclei and basis set ]
docs=[line=1362
@param [in] mol  mol/basis data needed by integral program 

@param [in] s0  unperturbed overlap matrix 

@param [in] p  perturbation lables ]
inbody=[line=-1
 shape(F), size(dimp) = size(p), dimensions of perturbed
 Fock matrices F(:) ]
===========
-----------
CommentScanner: /home/rof/clone/src/openrsp/prop_contribs.F90:1356
input=[


@param [in] dimp  shape(F), size(dimp) = size(p), dimensions of perturbed
 Fock matrices F(:)]
brief=[line=1356
 Calculates the 1-electron integrals perturbed by the perturbations p(:)
 and ADDS the integrals to the perturbed Fock matrices F(:).
 Front for the private subroutine 'oneint' below, checking the
 arguments' dimensions, and doing permutations
 S0 is passed as argument only as reference to nuclei and basis set ]
docs=[line=1362
@param [in] mol  mol/basis data needed by integral program 

@param [in] s0  unperturbed overlap matrix 

@param [in] p  perturbation lables 

@param [in] dimp  shape(F), size(dimp) = size(p), dimensions of perturbed
 Fock matrices F(:) ]
inbody=[line=-1
(null)]
===========
-----------
CommentScanner: /home/rof/clone/src/openrsp/prop_contribs.F90:1372
input=[
 perturbed Fock matrices to fill with perturbed integrals,
 size(F) = product(dimp)]
brief=[line=1356
 Calculates the 1-electron integrals perturbed by the perturbations p(:)
 and ADDS the integrals to the perturbed Fock matrices F(:).
 Front for the private subroutine 'oneint' below, checking the
 arguments' dimensions, and doing permutations
 S0 is passed as argument only as reference to nuclei and basis set ]
docs=[line=1362
@param [in] mol  mol/basis data needed by integral program 

@param [in] s0  unperturbed overlap matrix 

@param [in] p  perturbation lables 

@param [in] dimp  shape(F), size(dimp) = size(p), dimensions of perturbed
 Fock matrices F(:) ]
inbody=[line=-1
 perturbed Fock matrices to fill with perturbed integrals,
 size(F) = product(dimp) ]
===========
-----------
CommentScanner: /home/rof/clone/src/openrsp/prop_contribs.F90:1356
input=[


@param [in,out] f  perturbed Fock matrices to fill with perturbed integrals,
 size(F) = product(dimp)]
brief=[line=1356
 Calculates the 1-electron integrals perturbed by the perturbations p(:)
 and ADDS the integrals to the perturbed Fock matrices F(:).
 Front for the private subroutine 'oneint' below, checking the
 arguments' dimensions, and doing permutations
 S0 is passed as argument only as reference to nuclei and basis set ]
docs=[line=1362
@param [in] mol  mol/basis data needed by integral program 

@param [in] s0  unperturbed overlap matrix 

@param [in] p  perturbation lables 

@param [in] dimp  shape(F), size(dimp) = size(p), dimensions of perturbed
 Fock matrices F(:) 

@param [in,out] f  perturbed Fock matrices to fill with perturbed integrals,
 size(F) = product(dimp) ]
inbody=[line=-1
(null)]
===========
-----------
CommentScanner: /home/rof/clone/src/openrsp/prop_contribs.F90:1375
input=[
 optionally return the corresponding perturbed overlap matrices]
brief=[line=1356
 Calculates the 1-electron integrals perturbed by the perturbations p(:)
 and ADDS the integrals to the perturbed Fock matrices F(:).
 Front for the private subroutine 'oneint' below, checking the
 arguments' dimensions, and doing permutations
 S0 is passed as argument only as reference to nuclei and basis set ]
docs=[line=1362
@param [in] mol  mol/basis data needed by integral program 

@param [in] s0  unperturbed overlap matrix 

@param [in] p  perturbation lables 

@param [in] dimp  shape(F), size(dimp) = size(p), dimensions of perturbed
 Fock matrices F(:) 

@param [in,out] f  perturbed Fock matrices to fill with perturbed integrals,
 size(F) = product(dimp) ]
inbody=[line=-1
 optionally return the corresponding perturbed overlap matrices ]
===========
-----------
CommentScanner: /home/rof/clone/src/openrsp/prop_contribs.F90:1356
input=[


@param [in,out] s  optionally return the corresponding perturbed overlap matrices]
brief=[line=1356
 Calculates the 1-electron integrals perturbed by the perturbations p(:)
 and ADDS the integrals to the perturbed Fock matrices F(:).
 Front for the private subroutine 'oneint' below, checking the
 arguments' dimensions, and doing permutations
 S0 is passed as argument only as reference to nuclei and basis set ]
docs=[line=1362
@param [in] mol  mol/basis data needed by integral program 

@param [in] s0  unperturbed overlap matrix 

@param [in] p  perturbation lables 

@param [in] dimp  shape(F), size(dimp) = size(p), dimensions of perturbed
 Fock matrices F(:) 

@param [in,out] f  perturbed Fock matrices to fill with perturbed integrals,
 size(F) = product(dimp) 

@param [in,out] s  optionally return the corresponding perturbed overlap matrices ]
inbody=[line=-1
(null)]
===========
-----------
CommentScanner: /home/rof/clone/src/openrsp/prop_contribs.F90:1378
input=[
 comp(np), starting component index for each p. Default 1 1 ... 1]
brief=[line=1356
 Calculates the 1-electron integrals perturbed by the perturbations p(:)
 and ADDS the integrals to the perturbed Fock matrices F(:).
 Front for the private subroutine 'oneint' below, checking the
 arguments' dimensions, and doing permutations
 S0 is passed as argument only as reference to nuclei and basis set ]
docs=[line=1362
@param [in] mol  mol/basis data needed by integral program 

@param [in] s0  unperturbed overlap matrix 

@param [in] p  perturbation lables 

@param [in] dimp  shape(F), size(dimp) = size(p), dimensions of perturbed
 Fock matrices F(:) 

@param [in,out] f  perturbed Fock matrices to fill with perturbed integrals,
 size(F) = product(dimp) 

@param [in,out] s  optionally return the corresponding perturbed overlap matrices ]
inbody=[line=-1
 comp(np), starting component index for each p. Default 1 1 ... 1 ]
===========
-----------
CommentScanner: /home/rof/clone/src/openrsp/prop_contribs.F90:1356
input=[


@param [in] comp  comp(np), starting component index for each p. Default 1 1 ... 1]
brief=[line=1356
 Calculates the 1-electron integrals perturbed by the perturbations p(:)
 and ADDS the integrals to the perturbed Fock matrices F(:).
 Front for the private subroutine 'oneint' below, checking the
 arguments' dimensions, and doing permutations
 S0 is passed as argument only as reference to nuclei and basis set ]
docs=[line=1362
@param [in] mol  mol/basis data needed by integral program 

@param [in] s0  unperturbed overlap matrix 

@param [in] p  perturbation lables 

@param [in] dimp  shape(F), size(dimp) = size(p), dimensions of perturbed
 Fock matrices F(:) 

@param [in,out] f  perturbed Fock matrices to fill with perturbed integrals,
 size(F) = product(dimp) 

@param [in,out] s  optionally return the corresponding perturbed overlap matrices 

@param [in] comp  comp(np), starting component index for each p. Default 1 1 ... 1 ]
inbody=[line=-1
(null)]
===========
-----------
CommentScanner: /home/rof/clone/src/openrsp/prop_contribs.F90:1380
input=[
 freq(np), complex frequencies
 for each p, default all zero. These multiply the
 half-derivative overlap integrals, thus no contribution
 if basis independent of p]
brief=[line=1356
 Calculates the 1-electron integrals perturbed by the perturbations p(:)
 and ADDS the integrals to the perturbed Fock matrices F(:).
 Front for the private subroutine 'oneint' below, checking the
 arguments' dimensions, and doing permutations
 S0 is passed as argument only as reference to nuclei and basis set ]
docs=[line=1362
@param [in] mol  mol/basis data needed by integral program 

@param [in] s0  unperturbed overlap matrix 

@param [in] p  perturbation lables 

@param [in] dimp  shape(F), size(dimp) = size(p), dimensions of perturbed
 Fock matrices F(:) 

@param [in,out] f  perturbed Fock matrices to fill with perturbed integrals,
 size(F) = product(dimp) 

@param [in,out] s  optionally return the corresponding perturbed overlap matrices 

@param [in] comp  comp(np), starting component index for each p. Default 1 1 ... 1 ]
inbody=[line=-1
 freq(np), complex frequencies
 for each p, default all zero. These multiply the
 half-derivative overlap integrals, thus no contribution
 if basis independent of p ]
===========
-----------
CommentScanner: /home/rof/clone/src/openrsp/prop_contribs.F90:1356
input=[


@param [in] freq  freq(np), complex frequencies
 for each p, default all zero. These multiply the
 half-derivative overlap integrals, thus no contribution
 if basis independent of p]
brief=[line=1356
 Calculates the 1-electron integrals perturbed by the perturbations p(:)
 and ADDS the integrals to the perturbed Fock matrices F(:).
 Front for the private subroutine 'oneint' below, checking the
 arguments' dimensions, and doing permutations
 S0 is passed as argument only as reference to nuclei and basis set ]
docs=[line=1362
@param [in] mol  mol/basis data needed by integral program 

@param [in] s0  unperturbed overlap matrix 

@param [in] p  perturbation lables 

@param [in] dimp  shape(F), size(dimp) = size(p), dimensions of perturbed
 Fock matrices F(:) 

@param [in,out] f  perturbed Fock matrices to fill with perturbed integrals,
 size(F) = product(dimp) 

@param [in,out] s  optionally return the corresponding perturbed overlap matrices 

@param [in] comp  comp(np), starting component index for each p. Default 1 1 ... 1 

@param [in] freq  freq(np), complex frequencies
 for each p, default all zero. These multiply the
 half-derivative overlap integrals, thus no contribution
 if basis independent of p ]
inbody=[line=-1
(null)]
===========
-----------
CommentScanner: /home/rof/clone/src/openrsp/prop_contribs.F90:1497
input=[
 mol/basis data needed by integral program]
brief=[line=1380
(null)]
docs=[line=1380
(null)]
inbody=[line=-1
 mol/basis data needed by integral program ]
===========
-----------
CommentScanner: /home/rof/clone/src/openrsp/prop_contribs.F90:1380
input=[


@param [in] mol  mol/basis data needed by integral program]
brief=[line=1380
(null)]
docs=[line=1382
@param [in] mol  mol/basis data needed by integral program ]
inbody=[line=-1
(null)]
===========
-----------
CommentScanner: /home/rof/clone/src/openrsp/prop_contribs.F90:1499
input=[
 unperturbed overlap matrix]
brief=[line=1380
(null)]
docs=[line=1382
@param [in] mol  mol/basis data needed by integral program ]
inbody=[line=-1
 unperturbed overlap matrix ]
===========
-----------
CommentScanner: /home/rof/clone/src/openrsp/prop_contribs.F90:1380
input=[


@param [in] s0  unperturbed overlap matrix]
brief=[line=1380
(null)]
docs=[line=1382
@param [in] mol  mol/basis data needed by integral program@param [in] s0  unperturbed overlap matrix ]
inbody=[line=-1
(null)]
===========
-----------
CommentScanner: /home/rof/clone/src/openrsp/prop_contribs.F90:1501
input=[
 number of perturbations]
brief=[line=1380
(null)]
docs=[line=1382
@param [in] mol  mol/basis data needed by integral program@param [in] s0  unperturbed overlap matrix ]
inbody=[line=-1
 number of perturbations ]
===========
-----------
CommentScanner: /home/rof/clone/src/openrsp/prop_contribs.F90:1380
input=[


@param [in] np  number of perturbations]
brief=[line=1380
(null)]
docs=[line=1382
@param [in] mol  mol/basis data needed by integral program@param [in] s0  unperturbed overlap matrix@param [in] np  number of perturbations ]
inbody=[line=-1
(null)]
===========
-----------
CommentScanner: /home/rof/clone/src/openrsp/prop_contribs.F90:1503
input=[
 perturbation lables]
brief=[line=1380
(null)]
docs=[line=1382
@param [in] mol  mol/basis data needed by integral program@param [in] s0  unperturbed overlap matrix@param [in] np  number of perturbations ]
inbody=[line=-1
 perturbation lables ]
===========
-----------
CommentScanner: /home/rof/clone/src/openrsp/prop_contribs.F90:1380
input=[


@param [in] p  perturbation lables]
brief=[line=1380
(null)]
docs=[line=1382
@param [in] mol  mol/basis data needed by integral program@param [in] s0  unperturbed overlap matrix@param [in] np  number of perturbations@param [in] p  perturbation lables ]
inbody=[line=-1
(null)]
===========
-----------
CommentScanner: /home/rof/clone/src/openrsp/prop_contribs.F90:1505
input=[
 lowest component of each perturbation]
brief=[line=1380
(null)]
docs=[line=1382
@param [in] mol  mol/basis data needed by integral program@param [in] s0  unperturbed overlap matrix@param [in] np  number of perturbations@param [in] p  perturbation lables ]
inbody=[line=-1
 lowest component of each perturbation ]
===========
-----------
CommentScanner: /home/rof/clone/src/openrsp/prop_contribs.F90:1380
input=[


@param [in] c  lowest component of each perturbation]
brief=[line=1380
(null)]
docs=[line=1382
@param [in] mol  mol/basis data needed by integral program@param [in] s0  unperturbed overlap matrix@param [in] np  number of perturbations@param [in] p  perturbation lables@param [in] c  lowest component of each perturbation ]
inbody=[line=-1
(null)]
===========
-----------
CommentScanner: /home/rof/clone/src/openrsp/prop_contribs.F90:1507
input=[
 dimensions of property (F and S)]
brief=[line=1380
(null)]
docs=[line=1382
@param [in] mol  mol/basis data needed by integral program@param [in] s0  unperturbed overlap matrix@param [in] np  number of perturbations@param [in] p  perturbation lables@param [in] c  lowest component of each perturbation ]
inbody=[line=-1
 dimensions of property (F and S) ]
===========
-----------
CommentScanner: /home/rof/clone/src/openrsp/prop_contribs.F90:1380
input=[


@param [in] dp  dimensions of property (F and S)]
brief=[line=1380
(null)]
docs=[line=1382
@param [in] mol  mol/basis data needed by integral program@param [in] s0  unperturbed overlap matrix@param [in] np  number of perturbations@param [in] p  perturbation lables@param [in] c  lowest component of each perturbation@param [in] dp  dimensions of property (F and S) ]
inbody=[line=-1
(null)]
===========
-----------
CommentScanner: /home/rof/clone/src/openrsp/prop_contribs.F90:1509
input=[
 frequency of each p]
brief=[line=1380
(null)]
docs=[line=1382
@param [in] mol  mol/basis data needed by integral program@param [in] s0  unperturbed overlap matrix@param [in] np  number of perturbations@param [in] p  perturbation lables@param [in] c  lowest component of each perturbation@param [in] dp  dimensions of property (F and S) ]
inbody=[line=-1
 frequency of each p ]
===========
-----------
CommentScanner: /home/rof/clone/src/openrsp/prop_contribs.F90:1380
input=[


@param [in] w  frequency of each p]
brief=[line=1380
(null)]
docs=[line=1382
@param [in] mol  mol/basis data needed by integral program@param [in] s0  unperturbed overlap matrix@param [in] np  number of perturbations@param [in] p  perturbation lables@param [in] c  lowest component of each perturbation@param [in] dp  dimensions of property (F and S)@param [in] w  frequency of each p ]
inbody=[line=-1
(null)]
===========
-----------
CommentScanner: /home/rof/clone/src/openrsp/prop_contribs.F90:1512
input=[
 perturbed Fock matrices]
brief=[line=1380
(null)]
docs=[line=1382
@param [in] mol  mol/basis data needed by integral program@param [in] s0  unperturbed overlap matrix@param [in] np  number of perturbations@param [in] p  perturbation lables@param [in] c  lowest component of each perturbation@param [in] dp  dimensions of property (F and S)@param [in] w  frequency of each p ]
inbody=[line=-1
 perturbed Fock matrices ]
===========
-----------
CommentScanner: /home/rof/clone/src/openrsp/prop_contribs.F90:1380
input=[


@param [in,out] f  perturbed Fock matrices]
brief=[line=1380
(null)]
docs=[line=1382
@param [in] mol  mol/basis data needed by integral program@param [in] s0  unperturbed overlap matrix@param [in] np  number of perturbations@param [in] p  perturbation lables@param [in] c  lowest component of each perturbation@param [in] dp  dimensions of property (F and S)@param [in] w  frequency of each p@param [in,out] f  perturbed Fock matrices ]
inbody=[line=-1
(null)]
===========
-----------
CommentScanner: /home/rof/clone/src/openrsp/prop_contribs.F90:1514
input=[
 perturbed overlap matrices]
brief=[line=1380
(null)]
docs=[line=1382
@param [in] mol  mol/basis data needed by integral program@param [in] s0  unperturbed overlap matrix@param [in] np  number of perturbations@param [in] p  perturbation lables@param [in] c  lowest component of each perturbation@param [in] dp  dimensions of property (F and S)@param [in] w  frequency of each p@param [in,out] f  perturbed Fock matrices ]
inbody=[line=-1
 perturbed overlap matrices ]
===========
-----------
CommentScanner: /home/rof/clone/src/openrsp/prop_contribs.F90:1380
input=[


@param [in,out] s  perturbed overlap matrices]
brief=[line=1380
(null)]
docs=[line=1382
@param [in] mol  mol/basis data needed by integral program@param [in] s0  unperturbed overlap matrix@param [in] np  number of perturbations@param [in] p  perturbation lables@param [in] c  lowest component of each perturbation@param [in] dp  dimensions of property (F and S)@param [in] w  frequency of each p@param [in,out] f  perturbed Fock matrices@param [in,out] s  perturbed overlap matrices ]
inbody=[line=-1
(null)]
===========
-----------
CommentScanner: /home/rof/clone/src/openrsp/prop_contribs.F90:1544
input=[
 \todo #ifdef GEN1INT_DALTON
 \todo             call load_gen1int( xyz(c(1)+i) // 'DIPLEN ', F(i+1), S0 )
 \todo #else]
brief=[line=1380
(null)]
docs=[line=1382
@param [in] mol  mol/basis data needed by integral program@param [in] s0  unperturbed overlap matrix@param [in] np  number of perturbations@param [in] p  perturbation lables@param [in] c  lowest component of each perturbation@param [in] dp  dimensions of property (F and S)@param [in] w  frequency of each p@param [in,out] f  perturbed Fock matrices@param [in,out] s  perturbed overlap matrices ]
inbody=[line=-1
\xrefitem todo 5.\xrefitem todo 6.\xrefitem todo 7.]
===========
-----------
CommentScanner: /home/rof/clone/src/openrsp/prop_contribs.F90:1548
input=[
 \todo #endif]
brief=[line=1380
(null)]
docs=[line=1382
@param [in] mol  mol/basis data needed by integral program@param [in] s0  unperturbed overlap matrix@param [in] np  number of perturbations@param [in] p  perturbation lables@param [in] c  lowest component of each perturbation@param [in] dp  dimensions of property (F and S)@param [in] w  frequency of each p@param [in,out] f  perturbed Fock matrices@param [in,out] s  perturbed overlap matrices ]
inbody=[line=-1
\xrefitem todo 5.\xrefitem todo 6.\xrefitem todo 7.

\xrefitem todo 8.]
===========
-----------
CommentScanner: /home/rof/clone/src/openrsp/prop_contribs.F90:1789
input=[
 Contracts the 2-electron and Kohn-Sham integrals perturbed by the
 perturbations p(:) with the perturbed density matrix expansion in D(:)
 (e.g. D=(/D,Dx,Dy,Dxy/) for a 2nd order expansion), and ADD the resulting
 Fock matrix contibution to the array F(:).
 Front for the private subroutine 'twoave' below, checking the arguments'
 dimensions, and doing permutations
 D(1) serves as reference to nuclei, basis and model/functional]
brief=[line=1789
 Contracts the 2-electron and Kohn-Sham integrals perturbed by the
 perturbations p(:) with the perturbed density matrix expansion in D(:)
 (e.g. D=(/D,Dx,Dy,Dxy/) for a 2nd order expansion), and ADD the resulting
 Fock matrix contibution to the array F(:).
 Front for the private subroutine 'twoave' below, checking the arguments'
 dimensions, and doing permutations
 D(1) serves as reference to nuclei, basis and model/functional ]
docs=[line=1795
(null)]
inbody=[line=-1
(null)]
===========
-----------
CommentScanner: /home/rof/clone/src/openrsp/prop_contribs.F90:1797
input=[
 mol/basis data needed by integral program]
brief=[line=1789
 Contracts the 2-electron and Kohn-Sham integrals perturbed by the
 perturbations p(:) with the perturbed density matrix expansion in D(:)
 (e.g. D=(/D,Dx,Dy,Dxy/) for a 2nd order expansion), and ADD the resulting
 Fock matrix contibution to the array F(:).
 Front for the private subroutine 'twoave' below, checking the arguments'
 dimensions, and doing permutations
 D(1) serves as reference to nuclei, basis and model/functional ]
docs=[line=1795
(null)]
inbody=[line=-1
 mol/basis data needed by integral program ]
===========
-----------
CommentScanner: /home/rof/clone/src/openrsp/prop_contribs.F90:1789
input=[


@param [in] mol  mol/basis data needed by integral program]
brief=[line=1789
 Contracts the 2-electron and Kohn-Sham integrals perturbed by the
 perturbations p(:) with the perturbed density matrix expansion in D(:)
 (e.g. D=(/D,Dx,Dy,Dxy/) for a 2nd order expansion), and ADD the resulting
 Fock matrix contibution to the array F(:).
 Front for the private subroutine 'twoave' below, checking the arguments'
 dimensions, and doing permutations
 D(1) serves as reference to nuclei, basis and model/functional ]
docs=[line=1797
@param [in] mol  mol/basis data needed by integral program ]
inbody=[line=-1
(null)]
===========
-----------
CommentScanner: /home/rof/clone/src/openrsp/prop_contribs.F90:1799
input=[
 p(np) perturbation lables]
brief=[line=1789
 Contracts the 2-electron and Kohn-Sham integrals perturbed by the
 perturbations p(:) with the perturbed density matrix expansion in D(:)
 (e.g. D=(/D,Dx,Dy,Dxy/) for a 2nd order expansion), and ADD the resulting
 Fock matrix contibution to the array F(:).
 Front for the private subroutine 'twoave' below, checking the arguments'
 dimensions, and doing permutations
 D(1) serves as reference to nuclei, basis and model/functional ]
docs=[line=1797
@param [in] mol  mol/basis data needed by integral program ]
inbody=[line=-1
 p(np) perturbation lables ]
===========
-----------
CommentScanner: /home/rof/clone/src/openrsp/prop_contribs.F90:1789
input=[


@param [in] p  p(np) perturbation lables]
brief=[line=1789
 Contracts the 2-electron and Kohn-Sham integrals perturbed by the
 perturbations p(:) with the perturbed density matrix expansion in D(:)
 (e.g. D=(/D,Dx,Dy,Dxy/) for a 2nd order expansion), and ADD the resulting
 Fock matrix contibution to the array F(:).
 Front for the private subroutine 'twoave' below, checking the arguments'
 dimensions, and doing permutations
 D(1) serves as reference to nuclei, basis and model/functional ]
docs=[line=1797
@param [in] mol  mol/basis data needed by integral program 

@param [in] p  p(np) perturbation lables ]
inbody=[line=-1
(null)]
===========
-----------
CommentScanner: /home/rof/clone/src/openrsp/prop_contribs.F90:1801
input=[
 (un)perturbed density matrices to contract perturbed
 one-electron integrals with.
 If perm present, size(D) = product(1+dime(perm(np+1:np+nd))),
 if not present, size(D) = product(1+dime(np+1:np+nd))]
brief=[line=1789
 Contracts the 2-electron and Kohn-Sham integrals perturbed by the
 perturbations p(:) with the perturbed density matrix expansion in D(:)
 (e.g. D=(/D,Dx,Dy,Dxy/) for a 2nd order expansion), and ADD the resulting
 Fock matrix contibution to the array F(:).
 Front for the private subroutine 'twoave' below, checking the arguments'
 dimensions, and doing permutations
 D(1) serves as reference to nuclei, basis and model/functional ]
docs=[line=1797
@param [in] mol  mol/basis data needed by integral program 

@param [in] p  p(np) perturbation lables ]
inbody=[line=-1
 (un)perturbed density matrices to contract perturbed
 one-electron integrals with.
 If perm present, size(D) = product(1+dime(perm(np+1:np+nd))),
 if not present, size(D) = product(1+dime(np+1:np+nd)) ]
===========
-----------
CommentScanner: /home/rof/clone/src/openrsp/prop_contribs.F90:1789
input=[


@param [in] d  (un)perturbed density matrices to contract perturbed
 one-electron integrals with.
 If perm present, size(D) = product(1+dime(perm(np+1:np+nd))),
 if not present, size(D) = product(1+dime(np+1:np+nd))]
brief=[line=1789
 Contracts the 2-electron and Kohn-Sham integrals perturbed by the
 perturbations p(:) with the perturbed density matrix expansion in D(:)
 (e.g. D=(/D,Dx,Dy,Dxy/) for a 2nd order expansion), and ADD the resulting
 Fock matrix contibution to the array F(:).
 Front for the private subroutine 'twoave' below, checking the arguments'
 dimensions, and doing permutations
 D(1) serves as reference to nuclei, basis and model/functional ]
docs=[line=1797
@param [in] mol  mol/basis data needed by integral program 

@param [in] p  p(np) perturbation lables 

@param [in] d  (un)perturbed density matrices to contract perturbed
 one-electron integrals with.
 If perm present, size(D) = product(1+dime(perm(np+1:np+nd))),
 if not present, size(D) = product(1+dime(np+1:np+nd)) ]
inbody=[line=-1
(null)]
===========
-----------
CommentScanner: /home/rof/clone/src/openrsp/prop_contribs.F90:1806
input=[
 dime(np+nd) = shape(F), dimensions of perturbed Fock matrices F(:)]
brief=[line=1789
 Contracts the 2-electron and Kohn-Sham integrals perturbed by the
 perturbations p(:) with the perturbed density matrix expansion in D(:)
 (e.g. D=(/D,Dx,Dy,Dxy/) for a 2nd order expansion), and ADD the resulting
 Fock matrix contibution to the array F(:).
 Front for the private subroutine 'twoave' below, checking the arguments'
 dimensions, and doing permutations
 D(1) serves as reference to nuclei, basis and model/functional ]
docs=[line=1797
@param [in] mol  mol/basis data needed by integral program 

@param [in] p  p(np) perturbation lables 

@param [in] d  (un)perturbed density matrices to contract perturbed
 one-electron integrals with.
 If perm present, size(D) = product(1+dime(perm(np+1:np+nd))),
 if not present, size(D) = product(1+dime(np+1:np+nd)) ]
inbody=[line=-1
 dime(np+nd) = shape(F), dimensions of perturbed Fock matrices F(:) ]
===========
-----------
CommentScanner: /home/rof/clone/src/openrsp/prop_contribs.F90:1789
input=[


@param [in] dimf  dime(np+nd) = shape(F), dimensions of perturbed Fock matrices F(:)]
brief=[line=1789
 Contracts the 2-electron and Kohn-Sham integrals perturbed by the
 perturbations p(:) with the perturbed density matrix expansion in D(:)
 (e.g. D=(/D,Dx,Dy,Dxy/) for a 2nd order expansion), and ADD the resulting
 Fock matrix contibution to the array F(:).
 Front for the private subroutine 'twoave' below, checking the arguments'
 dimensions, and doing permutations
 D(1) serves as reference to nuclei, basis and model/functional ]
docs=[line=1797
@param [in] mol  mol/basis data needed by integral program 

@param [in] p  p(np) perturbation lables 

@param [in] d  (un)perturbed density matrices to contract perturbed
 one-electron integrals with.
 If perm present, size(D) = product(1+dime(perm(np+1:np+nd))),
 if not present, size(D) = product(1+dime(np+1:np+nd)) 

@param [in] dimf  dime(np+nd) = shape(F), dimensions of perturbed Fock matrices F(:) ]
inbody=[line=-1
(null)]
===========
-----------
CommentScanner: /home/rof/clone/src/openrsp/prop_contribs.F90:1809
input=[
 Perturbed Fock matrices, works incrementally,
 thus contributions are ADDED to F(*). size(F) = product(dimf)]
brief=[line=1789
 Contracts the 2-electron and Kohn-Sham integrals perturbed by the
 perturbations p(:) with the perturbed density matrix expansion in D(:)
 (e.g. D=(/D,Dx,Dy,Dxy/) for a 2nd order expansion), and ADD the resulting
 Fock matrix contibution to the array F(:).
 Front for the private subroutine 'twoave' below, checking the arguments'
 dimensions, and doing permutations
 D(1) serves as reference to nuclei, basis and model/functional ]
docs=[line=1797
@param [in] mol  mol/basis data needed by integral program 

@param [in] p  p(np) perturbation lables 

@param [in] d  (un)perturbed density matrices to contract perturbed
 one-electron integrals with.
 If perm present, size(D) = product(1+dime(perm(np+1:np+nd))),
 if not present, size(D) = product(1+dime(np+1:np+nd)) 

@param [in] dimf  dime(np+nd) = shape(F), dimensions of perturbed Fock matrices F(:) ]
inbody=[line=-1
 Perturbed Fock matrices, works incrementally,
 thus contributions are ADDED to F(*). size(F) = product(dimf) ]
===========
-----------
CommentScanner: /home/rof/clone/src/openrsp/prop_contribs.F90:1789
input=[


@param [in,out] f  Perturbed Fock matrices, works incrementally,
 thus contributions are ADDED to F(*). size(F) = product(dimf)]
brief=[line=1789
 Contracts the 2-electron and Kohn-Sham integrals perturbed by the
 perturbations p(:) with the perturbed density matrix expansion in D(:)
 (e.g. D=(/D,Dx,Dy,Dxy/) for a 2nd order expansion), and ADD the resulting
 Fock matrix contibution to the array F(:).
 Front for the private subroutine 'twoave' below, checking the arguments'
 dimensions, and doing permutations
 D(1) serves as reference to nuclei, basis and model/functional ]
docs=[line=1797
@param [in] mol  mol/basis data needed by integral program 

@param [in] p  p(np) perturbation lables 

@param [in] d  (un)perturbed density matrices to contract perturbed
 one-electron integrals with.
 If perm present, size(D) = product(1+dime(perm(np+1:np+nd))),
 if not present, size(D) = product(1+dime(np+1:np+nd)) 

@param [in] dimf  dime(np+nd) = shape(F), dimensions of perturbed Fock matrices F(:) 

@param [in,out] f  Perturbed Fock matrices, works incrementally,
 thus contributions are ADDED to F(*). size(F) = product(dimf) ]
inbody=[line=-1
(null)]
===========
-----------
CommentScanner: /home/rof/clone/src/openrsp/prop_contribs.F90:1813
input=[
 perm(np+nd), permutation of indices.
 For each dimension of p and D, the corresponding dimension of F.
 Default 1 2 ... np+nd (no permutation)]
brief=[line=1789
 Contracts the 2-electron and Kohn-Sham integrals perturbed by the
 perturbations p(:) with the perturbed density matrix expansion in D(:)
 (e.g. D=(/D,Dx,Dy,Dxy/) for a 2nd order expansion), and ADD the resulting
 Fock matrix contibution to the array F(:).
 Front for the private subroutine 'twoave' below, checking the arguments'
 dimensions, and doing permutations
 D(1) serves as reference to nuclei, basis and model/functional ]
docs=[line=1797
@param [in] mol  mol/basis data needed by integral program 

@param [in] p  p(np) perturbation lables 

@param [in] d  (un)perturbed density matrices to contract perturbed
 one-electron integrals with.
 If perm present, size(D) = product(1+dime(perm(np+1:np+nd))),
 if not present, size(D) = product(1+dime(np+1:np+nd)) 

@param [in] dimf  dime(np+nd) = shape(F), dimensions of perturbed Fock matrices F(:) 

@param [in,out] f  Perturbed Fock matrices, works incrementally,
 thus contributions are ADDED to F(*). size(F) = product(dimf) ]
inbody=[line=-1
 perm(np+nd), permutation of indices.
 For each dimension of p and D, the corresponding dimension of F.
 Default 1 2 ... np+nd (no permutation) ]
===========
-----------
CommentScanner: /home/rof/clone/src/openrsp/prop_contribs.F90:1789
input=[


@param [in] perm  perm(np+nd), permutation of indices.
 For each dimension of p and D, the corresponding dimension of F.
 Default 1 2 ... np+nd (no permutation)]
brief=[line=1789
 Contracts the 2-electron and Kohn-Sham integrals perturbed by the
 perturbations p(:) with the perturbed density matrix expansion in D(:)
 (e.g. D=(/D,Dx,Dy,Dxy/) for a 2nd order expansion), and ADD the resulting
 Fock matrix contibution to the array F(:).
 Front for the private subroutine 'twoave' below, checking the arguments'
 dimensions, and doing permutations
 D(1) serves as reference to nuclei, basis and model/functional ]
docs=[line=1797
@param [in] mol  mol/basis data needed by integral program 

@param [in] p  p(np) perturbation lables 

@param [in] d  (un)perturbed density matrices to contract perturbed
 one-electron integrals with.
 If perm present, size(D) = product(1+dime(perm(np+1:np+nd))),
 if not present, size(D) = product(1+dime(np+1:np+nd)) 

@param [in] dimf  dime(np+nd) = shape(F), dimensions of perturbed Fock matrices F(:) 

@param [in,out] f  Perturbed Fock matrices, works incrementally,
 thus contributions are ADDED to F(*). size(F) = product(dimf) 

@param [in] perm  perm(np+nd), permutation of indices.
 For each dimension of p and D, the corresponding dimension of F.
 Default 1 2 ... np+nd (no permutation) ]
inbody=[line=-1
(null)]
===========
-----------
CommentScanner: /home/rof/clone/src/openrsp/prop_contribs.F90:1817
input=[
 comp(np), starting component index for each p. Default 1 1 ... 1]
brief=[line=1789
 Contracts the 2-electron and Kohn-Sham integrals perturbed by the
 perturbations p(:) with the perturbed density matrix expansion in D(:)
 (e.g. D=(/D,Dx,Dy,Dxy/) for a 2nd order expansion), and ADD the resulting
 Fock matrix contibution to the array F(:).
 Front for the private subroutine 'twoave' below, checking the arguments'
 dimensions, and doing permutations
 D(1) serves as reference to nuclei, basis and model/functional ]
docs=[line=1797
@param [in] mol  mol/basis data needed by integral program 

@param [in] p  p(np) perturbation lables 

@param [in] d  (un)perturbed density matrices to contract perturbed
 one-electron integrals with.
 If perm present, size(D) = product(1+dime(perm(np+1:np+nd))),
 if not present, size(D) = product(1+dime(np+1:np+nd)) 

@param [in] dimf  dime(np+nd) = shape(F), dimensions of perturbed Fock matrices F(:) 

@param [in,out] f  Perturbed Fock matrices, works incrementally,
 thus contributions are ADDED to F(*). size(F) = product(dimf) 

@param [in] perm  perm(np+nd), permutation of indices.
 For each dimension of p and D, the corresponding dimension of F.
 Default 1 2 ... np+nd (no permutation) ]
inbody=[line=-1
 comp(np), starting component index for each p. Default 1 1 ... 1 ]
===========
-----------
CommentScanner: /home/rof/clone/src/openrsp/prop_contribs.F90:1789
input=[


@param [in] comp  comp(np), starting component index for each p. Default 1 1 ... 1]
brief=[line=1789
 Contracts the 2-electron and Kohn-Sham integrals perturbed by the
 perturbations p(:) with the perturbed density matrix expansion in D(:)
 (e.g. D=(/D,Dx,Dy,Dxy/) for a 2nd order expansion), and ADD the resulting
 Fock matrix contibution to the array F(:).
 Front for the private subroutine 'twoave' below, checking the arguments'
 dimensions, and doing permutations
 D(1) serves as reference to nuclei, basis and model/functional ]
docs=[line=1797
@param [in] mol  mol/basis data needed by integral program 

@param [in] p  p(np) perturbation lables 

@param [in] d  (un)perturbed density matrices to contract perturbed
 one-electron integrals with.
 If perm present, size(D) = product(1+dime(perm(np+1:np+nd))),
 if not present, size(D) = product(1+dime(np+1:np+nd)) 

@param [in] dimf  dime(np+nd) = shape(F), dimensions of perturbed Fock matrices F(:) 

@param [in,out] f  Perturbed Fock matrices, works incrementally,
 thus contributions are ADDED to F(*). size(F) = product(dimf) 

@param [in] perm  perm(np+nd), permutation of indices.
 For each dimension of p and D, the corresponding dimension of F.
 Default 1 2 ... np+nd (no permutation) 

@param [in] comp  comp(np), starting component index for each p. Default 1 1 ... 1 ]
inbody=[line=-1
(null)]
===========
-----------
CommentScanner: /home/rof/clone/src/openrsp/prop_contribs.F90:1925
input=[
 mol/basis data needed by integral program]
brief=[line=1817
(null)]
docs=[line=1817
(null)]
inbody=[line=-1
 mol/basis data needed by integral program ]
===========
-----------
CommentScanner: /home/rof/clone/src/openrsp/prop_contribs.F90:1817
input=[


@param [in] mol  mol/basis data needed by integral program]
brief=[line=1817
(null)]
docs=[line=1819
@param [in] mol  mol/basis data needed by integral program ]
inbody=[line=-1
(null)]
===========
-----------
CommentScanner: /home/rof/clone/src/openrsp/prop_contribs.F90:1927
input=[
 number of perturbations and order of density]
brief=[line=1817
(null)]
docs=[line=1819
@param [in] mol  mol/basis data needed by integral program ]
inbody=[line=-1
 number of perturbations and order of density ]
===========
-----------
CommentScanner: /home/rof/clone/src/openrsp/prop_contribs.F90:1817
input=[


@param [in] np  number of perturbations and order of density]
brief=[line=1817
(null)]
docs=[line=1819
@param [in] mol  mol/basis data needed by integral program@param [in] np  number of perturbations and order of density ]
inbody=[line=-1
(null)]
===========
-----------
CommentScanner: /home/rof/clone/src/openrsp/prop_contribs.F90:1817
input=[


@param [in] nd  number of perturbations and order of density]
brief=[line=1817
(null)]
docs=[line=1819
@param [in] mol  mol/basis data needed by integral program@param [in] np  number of perturbations and order of density@param [in] nd  number of perturbations and order of density ]
inbody=[line=-1
(null)]
===========
-----------
CommentScanner: /home/rof/clone/src/openrsp/prop_contribs.F90:1929
input=[
 perturbation lables]
brief=[line=1817
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@param [in] mol  mol/basis data needed by integral program@param [in] np  number of perturbations and order of density@param [in] nd  number of perturbations and order of density ]
inbody=[line=-1
 perturbation lables ]
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CommentScanner: /home/rof/clone/src/openrsp/prop_contribs.F90:1817
input=[


@param [in] p  perturbation lables]
brief=[line=1817
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@param [in] mol  mol/basis data needed by integral program@param [in] np  number of perturbations and order of density@param [in] nd  number of perturbations and order of density@param [in] p  perturbation lables ]
inbody=[line=-1
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CommentScanner: /home/rof/clone/src/openrsp/prop_contribs.F90:1931
input=[
 lowest component of each perturbation]
brief=[line=1817
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docs=[line=1819
@param [in] mol  mol/basis data needed by integral program@param [in] np  number of perturbations and order of density@param [in] nd  number of perturbations and order of density@param [in] p  perturbation lables ]
inbody=[line=-1
 lowest component of each perturbation ]
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CommentScanner: /home/rof/clone/src/openrsp/prop_contribs.F90:1817
input=[


@param [in] c  lowest component of each perturbation]
brief=[line=1817
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docs=[line=1819
@param [in] mol  mol/basis data needed by integral program@param [in] np  number of perturbations and order of density@param [in] nd  number of perturbations and order of density@param [in] p  perturbation lables@param [in] c  lowest component of each perturbation ]
inbody=[line=-1
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CommentScanner: /home/rof/clone/src/openrsp/prop_contribs.F90:1933
input=[
 dimensions of perturbed Fock matrix F]
brief=[line=1817
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docs=[line=1819
@param [in] mol  mol/basis data needed by integral program@param [in] np  number of perturbations and order of density@param [in] nd  number of perturbations and order of density@param [in] p  perturbation lables@param [in] c  lowest component of each perturbation ]
inbody=[line=-1
 dimensions of perturbed Fock matrix F ]
===========
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CommentScanner: /home/rof/clone/src/openrsp/prop_contribs.F90:1817
input=[


@param [in] df  dimensions of perturbed Fock matrix F]
brief=[line=1817
(null)]
docs=[line=1819
@param [in] mol  mol/basis data needed by integral program@param [in] np  number of perturbations and order of density@param [in] nd  number of perturbations and order of density@param [in] p  perturbation lables@param [in] c  lowest component of each perturbation@param [in] df  dimensions of perturbed Fock matrix F ]
inbody=[line=-1
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CommentScanner: /home/rof/clone/src/openrsp/prop_contribs.F90:1935
input=[
 un-/perturbed density matrices (expension),
 size(D) = product(1+df(np+1:np+nd))]
brief=[line=1817
(null)]
docs=[line=1819
@param [in] mol  mol/basis data needed by integral program@param [in] np  number of perturbations and order of density@param [in] nd  number of perturbations and order of density@param [in] p  perturbation lables@param [in] c  lowest component of each perturbation@param [in] df  dimensions of perturbed Fock matrix F ]
inbody=[line=-1
 un-/perturbed density matrices (expension),
 size(D) = product(1+df(np+1:np+nd)) ]
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CommentScanner: /home/rof/clone/src/openrsp/prop_contribs.F90:1817
input=[


@param [in] d  un-/perturbed density matrices (expension),
 size(D) = product(1+df(np+1:np+nd))]
brief=[line=1817
(null)]
docs=[line=1819
@param [in] mol  mol/basis data needed by integral program@param [in] np  number of perturbations and order of density@param [in] nd  number of perturbations and order of density@param [in] p  perturbation lables@param [in] c  lowest component of each perturbation@param [in] df  dimensions of perturbed Fock matrix F@param [in] d  un-/perturbed density matrices (expension),
 size(D) = product(1+df(np+1:np+nd)) ]
inbody=[line=-1
(null)]
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CommentScanner: /home/rof/clone/src/openrsp/prop_contribs.F90:1939
input=[
 where to ADD property contributions
 (works incrementally), size(F) = product(df)]
brief=[line=1817
(null)]
docs=[line=1819
@param [in] mol  mol/basis data needed by integral program@param [in] np  number of perturbations and order of density@param [in] nd  number of perturbations and order of density@param [in] p  perturbation lables@param [in] c  lowest component of each perturbation@param [in] df  dimensions of perturbed Fock matrix F@param [in] d  un-/perturbed density matrices (expension),
 size(D) = product(1+df(np+1:np+nd)) ]
inbody=[line=-1
 where to ADD property contributions
 (works incrementally), size(F) = product(df) ]
===========
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CommentScanner: /home/rof/clone/src/openrsp/prop_contribs.F90:1817
input=[


@param [in,out] f  where to ADD property contributions
 (works incrementally), size(F) = product(df)]
brief=[line=1817
(null)]
docs=[line=1819
@param [in] mol  mol/basis data needed by integral program@param [in] np  number of perturbations and order of density@param [in] nd  number of perturbations and order of density@param [in] p  perturbation lables@param [in] c  lowest component of each perturbation@param [in] df  dimensions of perturbed Fock matrix F@param [in] d  un-/perturbed density matrices (expension),
 size(D) = product(1+df(np+1:np+nd))@param [in,out] f  where to ADD property contributions
 (works incrementally), size(F) = product(df) ]
inbody=[line=-1
(null)]
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CommentScanner: /home/rof/clone/src/openrsp/prop_contribs.F90:2398
input=[
 what=G : 3*natoms geometric
 what=M : 3 magnetic]
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 what=G : 3*natoms geometric
 what=M : 3 magnetic ]
docs=[line=2399
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inbody=[line=-1
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CommentScanner: /home/rof/clone/src/openrsp/prop_contribs.F90:2401
input=[
 structure containing the integral program settings]
brief=[line=2398
 what=G : 3*natoms geometric
 what=M : 3 magnetic ]
docs=[line=2399
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inbody=[line=-1
 structure containing the integral program settings ]
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CommentScanner: /home/rof/clone/src/openrsp/prop_contribs.F90:2398
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@param [in] mol  structure containing the integral program settings]
brief=[line=2398
 what=G : 3*natoms geometric
 what=M : 3 magnetic ]
docs=[line=2401
@param [in] mol  structure containing the integral program settings ]
inbody=[line=-1
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CommentScanner: /home/rof/clone/src/openrsp/prop_contribs.F90:2491
input=[
 structure containing the integral program settings]
brief=[line=2401
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inbody=[line=-1
 structure containing the integral program settings ]
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CommentScanner: /home/rof/clone/src/openrsp/prop_contribs.F90:2401
input=[


@param [in] mol  structure containing the integral program settings]
brief=[line=2401
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@param [in] mol  structure containing the integral program settings ]
inbody=[line=-1
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CommentScanner: /home/rof/clone/src/openrsp/prop_contribs.F90:2548
input=[
 shape (dimensions) of property p(:)]
brief=[line=2548
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inbody=[line=-1
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CommentScanner: /home/rof/clone/src/openrsp/prop_contribs.F90:2550
input=[
 structure containing the integral program settings]
brief=[line=2548
 shape (dimensions) of property p(:) ]
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inbody=[line=-1
 structure containing the integral program settings ]
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CommentScanner: /home/rof/clone/src/openrsp/prop_contribs.F90:2548
input=[


@param [in] mol  structure containing the integral program settings]
brief=[line=2548
 shape (dimensions) of property p(:) ]
docs=[line=2550
@param [in] mol  structure containing the integral program settings ]
inbody=[line=-1
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CommentScanner: /home/rof/clone/src/openrsp/prop_contribs.F90:2552
input=[
 field lables]
brief=[line=2548
 shape (dimensions) of property p(:) ]
docs=[line=2550
@param [in] mol  structure containing the integral program settings ]
inbody=[line=-1
 field lables ]
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CommentScanner: /home/rof/clone/src/openrsp/prop_contribs.F90:2548
input=[


@param [in] p  field lables]
brief=[line=2548
 shape (dimensions) of property p(:) ]
docs=[line=2550
@param [in] mol  structure containing the integral program settings 

@param [in] p  field lables ]
inbody=[line=-1
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Preprocessing /home/rof/clone/src/openrsp/prop_test.F90...
Parsing file /home/rof/clone/src/openrsp/prop_test.F90...
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CommentScanner: /home/rof/clone/src/openrsp/prop_test.F90:1
input=[
 @file
 Contains module prop_test]
brief=[line=1

 Contains module prop_test ]
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]
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CommentScanner: /home/rof/clone/src/openrsp/prop_test.F90:4
input=[
 ajt/radovan: Response-related testing routines and some calculations ]
brief=[line=4
 ajt/radovan: Response-related testing routines and some calculations  ]
docs=[line=4
(null)]
inbody=[line=-1
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===========
Preprocessing /home/rof/clone/src/openrsp/rsp_equations.F90...
Parsing file /home/rof/clone/src/openrsp/rsp_equations.F90...
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CommentScanner: /home/rof/clone/src/openrsp/rsp_equations.F90:5
input=[
 @file
 Contains module rsp_equations]
brief=[line=5

 Contains module rsp_equations ]
docs=[line=6


]
inbody=[line=-1
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CommentScanner: /home/rof/clone/src/openrsp/rsp_equations.F90:25
input=[
 Delivers perturbed density matrices (solutions of response equations).
 Property integrals are obtained through module prop_contribs.
 Right-hand-sides are contracted here, and solutions are obtained
 by invoking one of several response solvers, configured at compile
 time by #define statements.]
brief=[line=25
 Delivers perturbed density matrices (solutions of response equations).
 Property integrals are obtained through module prop_contribs.
 Right-hand-sides are contracted here, and solutions are obtained
 by invoking one of several response solvers, configured at compile
 time by #define statements. ]
docs=[line=29
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inbody=[line=-1
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CommentScanner: /home/rof/clone/src/openrsp/rsp_equations.F90:59
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 turn on or off debugging in this file]
brief=[line=59
 turn on or off debugging in this file ]
docs=[line=59
(null)]
inbody=[line=-1
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CommentScanner: /home/rof/clone/src/openrsp/rsp_equations.F90:62
input=[
 Maximum order of equation solution which can be cached.
 Defines the size of the fields in type cached_sol.
 ajt fixme Should be removed once pert_dens can do arbitrary-order
 equations.]
brief=[line=62
 Maximum order of equation solution which can be cached.
 Defines the size of the fields in type cached_sol.
 ajt fixme Should be removed once pert_dens can do arbitrary-order
 equations. ]
docs=[line=65
(null)]
inbody=[line=-1
(null)]
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CommentScanner: /home/rof/clone/src/openrsp/rsp_equations.F90:69
input=[
 Type for saving (caching) solutions of response equations,
 and avoid re-solving the same equations later in the program.]
brief=[line=69
 Type for saving (caching) solutions of response equations,
 and avoid re-solving the same equations later in the program. ]
docs=[line=70
(null)]
inbody=[line=-1
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CommentScanner: /home/rof/clone/src/openrsp/rsp_equations.F90:72
input=[
 order of equation solved]
brief=[line=72
 order of equation solved ]
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inbody=[line=-1
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CommentScanner: /home/rof/clone/src/openrsp/rsp_equations.F90:74
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 perturbations, NONE=empty]
brief=[line=74
 perturbations, NONE=empty ]
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inbody=[line=-1
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CommentScanner: /home/rof/clone/src/openrsp/rsp_equations.F90:76
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 number of components]
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 number of components ]
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CommentScanner: /home/rof/clone/src/openrsp/rsp_equations.F90:78
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 starting component]
brief=[line=78
 starting component ]
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CommentScanner: /home/rof/clone/src/openrsp/rsp_equations.F90:80
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brief=[line=80
 frequencies (0d0,0d0) ]
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inbody=[line=-1
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CommentScanner: /home/rof/clone/src/openrsp/rsp_equations.F90:82
input=[
 cached perturbed densities, if any. We could potentially cache 
 other matrices too: F, DS, SD, FD, DF, DFDp, FpDS or DpSD.
 Also, to save memory, files can be used, with filenames stored here.]
brief=[line=82
 cached perturbed densities, if any. We could potentially cache 
 other matrices too: F, DS, SD, FD, DF, DFDp, FpDS or DpSD.
 Also, to save memory, files can be used, with filenames stored here. ]
docs=[line=84
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inbody=[line=-1
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CommentScanner: /home/rof/clone/src/openrsp/rsp_equations.F90:90
input=[
 To keep collection of saved response equation solutions.
 ajt fixme Currently hard-coded size 100]
brief=[line=90
 To keep collection of saved response equation solutions.
 ajt fixme Currently hard-coded size 100 ]
docs=[line=91
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inbody=[line=-1
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CommentScanner: /home/rof/clone/src/openrsp/rsp_equations.F90:94
input=[
 number of solutions currently cached]
brief=[line=94
 number of solutions currently cached ]
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inbody=[line=-1
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===========
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CommentScanner: /home/rof/clone/src/openrsp/rsp_equations.F90:104
input=[
 Contract perturbed integrals with (an expansion of) perturbed density
 matrices to get the corresponding perturbed Fock matrix.
 Optionally, also return the corresponding perturbed overlap integrals]
brief=[line=104
 Contract perturbed integrals with (an expansion of) perturbed density
 matrices to get the corresponding perturbed Fock matrix.
 Optionally, also return the corresponding perturbed overlap integrals ]
docs=[line=106
(null)]
inbody=[line=-1
(null)]
===========
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CommentScanner: /home/rof/clone/src/openrsp/rsp_equations.F90:108
input=[
 mol/basis/decomp/thresh needed by integrals and solver]
brief=[line=104
 Contract perturbed integrals with (an expansion of) perturbed density
 matrices to get the corresponding perturbed Fock matrix.
 Optionally, also return the corresponding perturbed overlap integrals ]
docs=[line=106
(null)]
inbody=[line=-1
 mol/basis/decomp/thresh needed by integrals and solver ]
===========
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CommentScanner: /home/rof/clone/src/openrsp/rsp_equations.F90:104
input=[


@param [in] mol  mol/basis/decomp/thresh needed by integrals and solver]
brief=[line=104
 Contract perturbed integrals with (an expansion of) perturbed density
 matrices to get the corresponding perturbed Fock matrix.
 Optionally, also return the corresponding perturbed overlap integrals ]
docs=[line=108
@param [in] mol  mol/basis/decomp/thresh needed by integrals and solver ]
inbody=[line=-1
(null)]
===========
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CommentScanner: /home/rof/clone/src/openrsp/rsp_equations.F90:110
input=[
 perturbation lables]
brief=[line=104
 Contract perturbed integrals with (an expansion of) perturbed density
 matrices to get the corresponding perturbed Fock matrix.
 Optionally, also return the corresponding perturbed overlap integrals ]
docs=[line=108
@param [in] mol  mol/basis/decomp/thresh needed by integrals and solver ]
inbody=[line=-1
 perturbation lables ]
===========
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CommentScanner: /home/rof/clone/src/openrsp/rsp_equations.F90:104
input=[


@param [in] p  perturbation lables]
brief=[line=104
 Contract perturbed integrals with (an expansion of) perturbed density
 matrices to get the corresponding perturbed Fock matrix.
 Optionally, also return the corresponding perturbed overlap integrals ]
docs=[line=108
@param [in] mol  mol/basis/decomp/thresh needed by integrals and solver 

@param [in] p  perturbation lables ]
inbody=[line=-1
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===========
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CommentScanner: /home/rof/clone/src/openrsp/rsp_equations.F90:112
input=[
 dimension of each p, and thus also of F]
brief=[line=104
 Contract perturbed integrals with (an expansion of) perturbed density
 matrices to get the corresponding perturbed Fock matrix.
 Optionally, also return the corresponding perturbed overlap integrals ]
docs=[line=108
@param [in] mol  mol/basis/decomp/thresh needed by integrals and solver 

@param [in] p  perturbation lables ]
inbody=[line=-1
 dimension of each p, and thus also of F ]
===========
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CommentScanner: /home/rof/clone/src/openrsp/rsp_equations.F90:104
input=[


@param [in] dimp  dimension of each p, and thus also of F]
brief=[line=104
 Contract perturbed integrals with (an expansion of) perturbed density
 matrices to get the corresponding perturbed Fock matrix.
 Optionally, also return the corresponding perturbed overlap integrals ]
docs=[line=108
@param [in] mol  mol/basis/decomp/thresh needed by integrals and solver 

@param [in] p  perturbation lables 

@param [in] dimp  dimension of each p, and thus also of F ]
inbody=[line=-1
(null)]
===========
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CommentScanner: /home/rof/clone/src/openrsp/rsp_equations.F90:114
input=[
 density matrix expansion for p(:) unperturbed and perturbed
 density matrices. size(D) = product(1+dimp)]
brief=[line=104
 Contract perturbed integrals with (an expansion of) perturbed density
 matrices to get the corresponding perturbed Fock matrix.
 Optionally, also return the corresponding perturbed overlap integrals ]
docs=[line=108
@param [in] mol  mol/basis/decomp/thresh needed by integrals and solver 

@param [in] p  perturbation lables 

@param [in] dimp  dimension of each p, and thus also of F ]
inbody=[line=-1
 density matrix expansion for p(:) unperturbed and perturbed
 density matrices. size(D) = product(1+dimp) ]
===========
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CommentScanner: /home/rof/clone/src/openrsp/rsp_equations.F90:104
input=[


@param [in] d  density matrix expansion for p(:) unperturbed and perturbed
 density matrices. size(D) = product(1+dimp)]
brief=[line=104
 Contract perturbed integrals with (an expansion of) perturbed density
 matrices to get the corresponding perturbed Fock matrix.
 Optionally, also return the corresponding perturbed overlap integrals ]
docs=[line=108
@param [in] mol  mol/basis/decomp/thresh needed by integrals and solver 

@param [in] p  perturbation lables 

@param [in] dimp  dimension of each p, and thus also of F 

@param [in] d  density matrix expansion for p(:) unperturbed and perturbed
 density matrices. size(D) = product(1+dimp) ]
inbody=[line=-1
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CommentScanner: /home/rof/clone/src/openrsp/rsp_equations.F90:117
input=[
 output, perturbed Fock matrices. Deferred shape (*) to permit
 re-ranking. size(F)=product(dimp)]
brief=[line=104
 Contract perturbed integrals with (an expansion of) perturbed density
 matrices to get the corresponding perturbed Fock matrix.
 Optionally, also return the corresponding perturbed overlap integrals ]
docs=[line=108
@param [in] mol  mol/basis/decomp/thresh needed by integrals and solver 

@param [in] p  perturbation lables 

@param [in] dimp  dimension of each p, and thus also of F 

@param [in] d  density matrix expansion for p(:) unperturbed and perturbed
 density matrices. size(D) = product(1+dimp) ]
inbody=[line=-1
 output, perturbed Fock matrices. Deferred shape (*) to permit
 re-ranking. size(F)=product(dimp) ]
===========
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CommentScanner: /home/rof/clone/src/openrsp/rsp_equations.F90:104
input=[


@param [in,out] f  output, perturbed Fock matrices. Deferred shape (*) to permit
 re-ranking. size(F)=product(dimp)]
brief=[line=104
 Contract perturbed integrals with (an expansion of) perturbed density
 matrices to get the corresponding perturbed Fock matrix.
 Optionally, also return the corresponding perturbed overlap integrals ]
docs=[line=108
@param [in] mol  mol/basis/decomp/thresh needed by integrals and solver 

@param [in] p  perturbation lables 

@param [in] dimp  dimension of each p, and thus also of F 

@param [in] d  density matrix expansion for p(:) unperturbed and perturbed
 density matrices. size(D) = product(1+dimp) 

@param [in,out] f  output, perturbed Fock matrices. Deferred shape (*) to permit
 re-ranking. size(F)=product(dimp) ]
inbody=[line=-1
(null)]
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CommentScanner: /home/rof/clone/src/openrsp/rsp_equations.F90:121
input=[
 optionally also output perturbed overlap matrices.
 Deferred shape (*) to permit re-ranking]
brief=[line=104
 Contract perturbed integrals with (an expansion of) perturbed density
 matrices to get the corresponding perturbed Fock matrix.
 Optionally, also return the corresponding perturbed overlap integrals ]
docs=[line=108
@param [in] mol  mol/basis/decomp/thresh needed by integrals and solver 

@param [in] p  perturbation lables 

@param [in] dimp  dimension of each p, and thus also of F 

@param [in] d  density matrix expansion for p(:) unperturbed and perturbed
 density matrices. size(D) = product(1+dimp) 

@param [in,out] f  output, perturbed Fock matrices. Deferred shape (*) to permit
 re-ranking. size(F)=product(dimp) ]
inbody=[line=-1
 optionally also output perturbed overlap matrices.
 Deferred shape (*) to permit re-ranking ]
===========
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CommentScanner: /home/rof/clone/src/openrsp/rsp_equations.F90:104
input=[


@param [in,out] s  optionally also output perturbed overlap matrices.
 Deferred shape (*) to permit re-ranking]
brief=[line=104
 Contract perturbed integrals with (an expansion of) perturbed density
 matrices to get the corresponding perturbed Fock matrix.
 Optionally, also return the corresponding perturbed overlap integrals ]
docs=[line=108
@param [in] mol  mol/basis/decomp/thresh needed by integrals and solver 

@param [in] p  perturbation lables 

@param [in] dimp  dimension of each p, and thus also of F 

@param [in] d  density matrix expansion for p(:) unperturbed and perturbed
 density matrices. size(D) = product(1+dimp) 

@param [in,out] f  output, perturbed Fock matrices. Deferred shape (*) to permit
 re-ranking. size(F)=product(dimp) 

@param [in,out] s  optionally also output perturbed overlap matrices.
 Deferred shape (*) to permit re-ranking ]
inbody=[line=-1
(null)]
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CommentScanner: /home/rof/clone/src/openrsp/rsp_equations.F90:124
input=[
 starting component within each p, default 1 1 .. 1]
brief=[line=104
 Contract perturbed integrals with (an expansion of) perturbed density
 matrices to get the corresponding perturbed Fock matrix.
 Optionally, also return the corresponding perturbed overlap integrals ]
docs=[line=108
@param [in] mol  mol/basis/decomp/thresh needed by integrals and solver 

@param [in] p  perturbation lables 

@param [in] dimp  dimension of each p, and thus also of F 

@param [in] d  density matrix expansion for p(:) unperturbed and perturbed
 density matrices. size(D) = product(1+dimp) 

@param [in,out] f  output, perturbed Fock matrices. Deferred shape (*) to permit
 re-ranking. size(F)=product(dimp) 

@param [in,out] s  optionally also output perturbed overlap matrices.
 Deferred shape (*) to permit re-ranking ]
inbody=[line=-1
 starting component within each p, default 1 1 .. 1 ]
===========
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CommentScanner: /home/rof/clone/src/openrsp/rsp_equations.F90:104
input=[


@param [in] comp  starting component within each p, default 1 1 .. 1]
brief=[line=104
 Contract perturbed integrals with (an expansion of) perturbed density
 matrices to get the corresponding perturbed Fock matrix.
 Optionally, also return the corresponding perturbed overlap integrals ]
docs=[line=108
@param [in] mol  mol/basis/decomp/thresh needed by integrals and solver 

@param [in] p  perturbation lables 

@param [in] dimp  dimension of each p, and thus also of F 

@param [in] d  density matrix expansion for p(:) unperturbed and perturbed
 density matrices. size(D) = product(1+dimp) 

@param [in,out] f  output, perturbed Fock matrices. Deferred shape (*) to permit
 re-ranking. size(F)=product(dimp) 

@param [in,out] s  optionally also output perturbed overlap matrices.
 Deferred shape (*) to permit re-ranking 

@param [in] comp  starting component within each p, default 1 1 .. 1 ]
inbody=[line=-1
(null)]
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CommentScanner: /home/rof/clone/src/openrsp/rsp_equations.F90:126
input=[
 frequency of each p default all zero]
brief=[line=104
 Contract perturbed integrals with (an expansion of) perturbed density
 matrices to get the corresponding perturbed Fock matrix.
 Optionally, also return the corresponding perturbed overlap integrals ]
docs=[line=108
@param [in] mol  mol/basis/decomp/thresh needed by integrals and solver 

@param [in] p  perturbation lables 

@param [in] dimp  dimension of each p, and thus also of F 

@param [in] d  density matrix expansion for p(:) unperturbed and perturbed
 density matrices. size(D) = product(1+dimp) 

@param [in,out] f  output, perturbed Fock matrices. Deferred shape (*) to permit
 re-ranking. size(F)=product(dimp) 

@param [in,out] s  optionally also output perturbed overlap matrices.
 Deferred shape (*) to permit re-ranking 

@param [in] comp  starting component within each p, default 1 1 .. 1 ]
inbody=[line=-1
 frequency of each p default all zero ]
===========
-----------
CommentScanner: /home/rof/clone/src/openrsp/rsp_equations.F90:104
input=[


@param [in] freq  frequency of each p default all zero]
brief=[line=104
 Contract perturbed integrals with (an expansion of) perturbed density
 matrices to get the corresponding perturbed Fock matrix.
 Optionally, also return the corresponding perturbed overlap integrals ]
docs=[line=108
@param [in] mol  mol/basis/decomp/thresh needed by integrals and solver 

@param [in] p  perturbation lables 

@param [in] dimp  dimension of each p, and thus also of F 

@param [in] d  density matrix expansion for p(:) unperturbed and perturbed
 density matrices. size(D) = product(1+dimp) 

@param [in,out] f  output, perturbed Fock matrices. Deferred shape (*) to permit
 re-ranking. size(F)=product(dimp) 

@param [in,out] s  optionally also output perturbed overlap matrices.
 Deferred shape (*) to permit re-ranking 

@param [in] comp  starting component within each p, default 1 1 .. 1 

@param [in] freq  frequency of each p default all zero ]
inbody=[line=-1
(null)]
===========
-----------
CommentScanner: /home/rof/clone/src/openrsp/rsp_equations.F90:251
input=[
 Computes the p'th derivative of idempotency relation DSD-D
 and SCF equation FDS-SDF, ie. the p-perturbed SCF equations.]
brief=[line=251
 Computes the p'th derivative of idempotency relation DSD-D
 and SCF equation FDS-SDF, ie. the p-perturbed SCF equations. ]
docs=[line=252
(null)]
inbody=[line=-1
(null)]
===========
-----------
CommentScanner: /home/rof/clone/src/openrsp/rsp_equations.F90:254
input=[
 mol/basis/decomp/thresh needed by integrals and solver]
brief=[line=251
 Computes the p'th derivative of idempotency relation DSD-D
 and SCF equation FDS-SDF, ie. the p-perturbed SCF equations. ]
docs=[line=252
(null)]
inbody=[line=-1
 mol/basis/decomp/thresh needed by integrals and solver ]
===========
-----------
CommentScanner: /home/rof/clone/src/openrsp/rsp_equations.F90:251
input=[


@param [in] mol  mol/basis/decomp/thresh needed by integrals and solver]
brief=[line=251
 Computes the p'th derivative of idempotency relation DSD-D
 and SCF equation FDS-SDF, ie. the p-perturbed SCF equations. ]
docs=[line=254
@param [in] mol  mol/basis/decomp/thresh needed by integrals and solver ]
inbody=[line=-1
(null)]
===========
-----------
CommentScanner: /home/rof/clone/src/openrsp/rsp_equations.F90:256
input=[
 unperturbed overlap matrix]
brief=[line=251
 Computes the p'th derivative of idempotency relation DSD-D
 and SCF equation FDS-SDF, ie. the p-perturbed SCF equations. ]
docs=[line=254
@param [in] mol  mol/basis/decomp/thresh needed by integrals and solver ]
inbody=[line=-1
 unperturbed overlap matrix ]
===========
-----------
CommentScanner: /home/rof/clone/src/openrsp/rsp_equations.F90:251
input=[


@param [in] s0  unperturbed overlap matrix]
brief=[line=251
 Computes the p'th derivative of idempotency relation DSD-D
 and SCF equation FDS-SDF, ie. the p-perturbed SCF equations. ]
docs=[line=254
@param [in] mol  mol/basis/decomp/thresh needed by integrals and solver 

@param [in] s0  unperturbed overlap matrix ]
inbody=[line=-1
(null)]
===========
-----------
CommentScanner: /home/rof/clone/src/openrsp/rsp_equations.F90:258
input=[
 perturbation lables]
brief=[line=251
 Computes the p'th derivative of idempotency relation DSD-D
 and SCF equation FDS-SDF, ie. the p-perturbed SCF equations. ]
docs=[line=254
@param [in] mol  mol/basis/decomp/thresh needed by integrals and solver 

@param [in] s0  unperturbed overlap matrix ]
inbody=[line=-1
 perturbation lables ]
===========
-----------
CommentScanner: /home/rof/clone/src/openrsp/rsp_equations.F90:251
input=[


@param [in] p  perturbation lables]
brief=[line=251
 Computes the p'th derivative of idempotency relation DSD-D
 and SCF equation FDS-SDF, ie. the p-perturbed SCF equations. ]
docs=[line=254
@param [in] mol  mol/basis/decomp/thresh needed by integrals and solver 

@param [in] s0  unperturbed overlap matrix 

@param [in] p  perturbation lables ]
inbody=[line=-1
(null)]
===========
-----------
CommentScanner: /home/rof/clone/src/openrsp/rsp_equations.F90:260
input=[
 number of components within each p (dimension)]
brief=[line=251
 Computes the p'th derivative of idempotency relation DSD-D
 and SCF equation FDS-SDF, ie. the p-perturbed SCF equations. ]
docs=[line=254
@param [in] mol  mol/basis/decomp/thresh needed by integrals and solver 

@param [in] s0  unperturbed overlap matrix 

@param [in] p  perturbation lables ]
inbody=[line=-1
 number of components within each p (dimension) ]
===========
-----------
CommentScanner: /home/rof/clone/src/openrsp/rsp_equations.F90:251
input=[


@param [in] dimp  number of components within each p (dimension)]
brief=[line=251
 Computes the p'th derivative of idempotency relation DSD-D
 and SCF equation FDS-SDF, ie. the p-perturbed SCF equations. ]
docs=[line=254
@param [in] mol  mol/basis/decomp/thresh needed by integrals and solver 

@param [in] s0  unperturbed overlap matrix 

@param [in] p  perturbation lables 

@param [in] dimp  number of components within each p (dimension) ]
inbody=[line=-1
(null)]
===========
-----------
CommentScanner: /home/rof/clone/src/openrsp/rsp_equations.F90:262
input=[
 perturbation expantion of density matrix]
brief=[line=251
 Computes the p'th derivative of idempotency relation DSD-D
 and SCF equation FDS-SDF, ie. the p-perturbed SCF equations. ]
docs=[line=254
@param [in] mol  mol/basis/decomp/thresh needed by integrals and solver 

@param [in] s0  unperturbed overlap matrix 

@param [in] p  perturbation lables 

@param [in] dimp  number of components within each p (dimension) ]
inbody=[line=-1
 perturbation expantion of density matrix ]
===========
-----------
CommentScanner: /home/rof/clone/src/openrsp/rsp_equations.F90:251
input=[


@param [in] dp  perturbation expantion of density matrix]
brief=[line=251
 Computes the p'th derivative of idempotency relation DSD-D
 and SCF equation FDS-SDF, ie. the p-perturbed SCF equations. ]
docs=[line=254
@param [in] mol  mol/basis/decomp/thresh needed by integrals and solver 

@param [in] s0  unperturbed overlap matrix 

@param [in] p  perturbation lables 

@param [in] dimp  number of components within each p (dimension) 

@param [in] dp  perturbation expantion of density matrix ]
inbody=[line=-1
(null)]
===========
-----------
CommentScanner: /home/rof/clone/src/openrsp/rsp_equations.F90:264
input=[
 perturbation expantion of Fock matrix]
brief=[line=251
 Computes the p'th derivative of idempotency relation DSD-D
 and SCF equation FDS-SDF, ie. the p-perturbed SCF equations. ]
docs=[line=254
@param [in] mol  mol/basis/decomp/thresh needed by integrals and solver 

@param [in] s0  unperturbed overlap matrix 

@param [in] p  perturbation lables 

@param [in] dimp  number of components within each p (dimension) 

@param [in] dp  perturbation expantion of density matrix ]
inbody=[line=-1
 perturbation expantion of Fock matrix ]
===========
-----------
CommentScanner: /home/rof/clone/src/openrsp/rsp_equations.F90:251
input=[


@param [in] fp  perturbation expantion of Fock matrix]
brief=[line=251
 Computes the p'th derivative of idempotency relation DSD-D
 and SCF equation FDS-SDF, ie. the p-perturbed SCF equations. ]
docs=[line=254
@param [in] mol  mol/basis/decomp/thresh needed by integrals and solver 

@param [in] s0  unperturbed overlap matrix 

@param [in] p  perturbation lables 

@param [in] dimp  number of components within each p (dimension) 

@param [in] dp  perturbation expantion of density matrix 

@param [in] fp  perturbation expantion of Fock matrix ]
inbody=[line=-1
(null)]
===========
-----------
CommentScanner: /home/rof/clone/src/openrsp/rsp_equations.F90:267
input=[
 resulting perturbed SCF equation (or residual)
 Deferred shape (*) to permit any rank. size(FDSp) = product(dimp)]
brief=[line=251
 Computes the p'th derivative of idempotency relation DSD-D
 and SCF equation FDS-SDF, ie. the p-perturbed SCF equations. ]
docs=[line=254
@param [in] mol  mol/basis/decomp/thresh needed by integrals and solver 

@param [in] s0  unperturbed overlap matrix 

@param [in] p  perturbation lables 

@param [in] dimp  number of components within each p (dimension) 

@param [in] dp  perturbation expantion of density matrix 

@param [in] fp  perturbation expantion of Fock matrix ]
inbody=[line=-1
 resulting perturbed SCF equation (or residual)
 Deferred shape (*) to permit any rank. size(FDSp) = product(dimp) ]
===========
-----------
CommentScanner: /home/rof/clone/src/openrsp/rsp_equations.F90:251
input=[


@param [in,out] fdsp  resulting perturbed SCF equation (or residual)
 Deferred shape (*) to permit any rank. size(FDSp) = product(dimp)]
brief=[line=251
 Computes the p'th derivative of idempotency relation DSD-D
 and SCF equation FDS-SDF, ie. the p-perturbed SCF equations. ]
docs=[line=254
@param [in] mol  mol/basis/decomp/thresh needed by integrals and solver 

@param [in] s0  unperturbed overlap matrix 

@param [in] p  perturbation lables 

@param [in] dimp  number of components within each p (dimension) 

@param [in] dp  perturbation expantion of density matrix 

@param [in] fp  perturbation expantion of Fock matrix 

@param [in,out] fdsp  resulting perturbed SCF equation (or residual)
 Deferred shape (*) to permit any rank. size(FDSp) = product(dimp) ]
inbody=[line=-1
(null)]
===========
-----------
CommentScanner: /home/rof/clone/src/openrsp/rsp_equations.F90:270
input=[
 resulting perturbed idempotency condition
 Deferred shape (*) to permit any rank, size(DSDp) = product(dimp)]
brief=[line=251
 Computes the p'th derivative of idempotency relation DSD-D
 and SCF equation FDS-SDF, ie. the p-perturbed SCF equations. ]
docs=[line=254
@param [in] mol  mol/basis/decomp/thresh needed by integrals and solver 

@param [in] s0  unperturbed overlap matrix 

@param [in] p  perturbation lables 

@param [in] dimp  number of components within each p (dimension) 

@param [in] dp  perturbation expantion of density matrix 

@param [in] fp  perturbation expantion of Fock matrix 

@param [in,out] fdsp  resulting perturbed SCF equation (or residual)
 Deferred shape (*) to permit any rank. size(FDSp) = product(dimp) ]
inbody=[line=-1
 resulting perturbed idempotency condition
 Deferred shape (*) to permit any rank, size(DSDp) = product(dimp) ]
===========
-----------
CommentScanner: /home/rof/clone/src/openrsp/rsp_equations.F90:251
input=[


@param [in,out] dsdp  resulting perturbed idempotency condition
 Deferred shape (*) to permit any rank, size(DSDp) = product(dimp)]
brief=[line=251
 Computes the p'th derivative of idempotency relation DSD-D
 and SCF equation FDS-SDF, ie. the p-perturbed SCF equations. ]
docs=[line=254
@param [in] mol  mol/basis/decomp/thresh needed by integrals and solver 

@param [in] s0  unperturbed overlap matrix 

@param [in] p  perturbation lables 

@param [in] dimp  number of components within each p (dimension) 

@param [in] dp  perturbation expantion of density matrix 

@param [in] fp  perturbation expantion of Fock matrix 

@param [in,out] fdsp  resulting perturbed SCF equation (or residual)
 Deferred shape (*) to permit any rank. size(FDSp) = product(dimp) 

@param [in,out] dsdp  resulting perturbed idempotency condition
 Deferred shape (*) to permit any rank, size(DSDp) = product(dimp) ]
inbody=[line=-1
(null)]
===========
-----------
CommentScanner: /home/rof/clone/src/openrsp/rsp_equations.F90:278
input=[
 starting indices for each p, default 1]
brief=[line=251
 Computes the p'th derivative of idempotency relation DSD-D
 and SCF equation FDS-SDF, ie. the p-perturbed SCF equations. ]
docs=[line=254
@param [in] mol  mol/basis/decomp/thresh needed by integrals and solver 

@param [in] s0  unperturbed overlap matrix 

@param [in] p  perturbation lables 

@param [in] dimp  number of components within each p (dimension) 

@param [in] dp  perturbation expantion of density matrix 

@param [in] fp  perturbation expantion of Fock matrix 

@param [in,out] fdsp  resulting perturbed SCF equation (or residual)
 Deferred shape (*) to permit any rank. size(FDSp) = product(dimp) 

@param [in,out] dsdp  resulting perturbed idempotency condition
 Deferred shape (*) to permit any rank, size(DSDp) = product(dimp) ]
inbody=[line=-1
 starting indices for each p, default 1 ]
===========
-----------
CommentScanner: /home/rof/clone/src/openrsp/rsp_equations.F90:251
input=[


@param [in] comp  starting indices for each p, default 1]
brief=[line=251
 Computes the p'th derivative of idempotency relation DSD-D
 and SCF equation FDS-SDF, ie. the p-perturbed SCF equations. ]
docs=[line=254
@param [in] mol  mol/basis/decomp/thresh needed by integrals and solver 

@param [in] s0  unperturbed overlap matrix 

@param [in] p  perturbation lables 

@param [in] dimp  number of components within each p (dimension) 

@param [in] dp  perturbation expantion of density matrix 

@param [in] fp  perturbation expantion of Fock matrix 

@param [in,out] fdsp  resulting perturbed SCF equation (or residual)
 Deferred shape (*) to permit any rank. size(FDSp) = product(dimp) 

@param [in,out] dsdp  resulting perturbed idempotency condition
 Deferred shape (*) to permit any rank, size(DSDp) = product(dimp) 

@param [in] comp  starting indices for each p, default 1 ]
inbody=[line=-1
(null)]
===========
-----------
CommentScanner: /home/rof/clone/src/openrsp/rsp_equations.F90:280
input=[
 frequency of each p, default 0]
brief=[line=251
 Computes the p'th derivative of idempotency relation DSD-D
 and SCF equation FDS-SDF, ie. the p-perturbed SCF equations. ]
docs=[line=254
@param [in] mol  mol/basis/decomp/thresh needed by integrals and solver 

@param [in] s0  unperturbed overlap matrix 

@param [in] p  perturbation lables 

@param [in] dimp  number of components within each p (dimension) 

@param [in] dp  perturbation expantion of density matrix 

@param [in] fp  perturbation expantion of Fock matrix 

@param [in,out] fdsp  resulting perturbed SCF equation (or residual)
 Deferred shape (*) to permit any rank. size(FDSp) = product(dimp) 

@param [in,out] dsdp  resulting perturbed idempotency condition
 Deferred shape (*) to permit any rank, size(DSDp) = product(dimp) 

@param [in] comp  starting indices for each p, default 1 ]
inbody=[line=-1
 frequency of each p, default 0 ]
===========
-----------
CommentScanner: /home/rof/clone/src/openrsp/rsp_equations.F90:251
input=[


@param [in] freq  frequency of each p, default 0]
brief=[line=251
 Computes the p'th derivative of idempotency relation DSD-D
 and SCF equation FDS-SDF, ie. the p-perturbed SCF equations. ]
docs=[line=254
@param [in] mol  mol/basis/decomp/thresh needed by integrals and solver 

@param [in] s0  unperturbed overlap matrix 

@param [in] p  perturbation lables 

@param [in] dimp  number of components within each p (dimension) 

@param [in] dp  perturbation expantion of density matrix 

@param [in] fp  perturbation expantion of Fock matrix 

@param [in,out] fdsp  resulting perturbed SCF equation (or residual)
 Deferred shape (*) to permit any rank. size(FDSp) = product(dimp) 

@param [in,out] dsdp  resulting perturbed idempotency condition
 Deferred shape (*) to permit any rank, size(DSDp) = product(dimp) 

@param [in] comp  starting indices for each p, default 1 

@param [in] freq  frequency of each p, default 0 ]
inbody=[line=-1
(null)]
===========
-----------
CommentScanner: /home/rof/clone/src/openrsp/rsp_equations.F90:736
input=[
 Solve the p-perturbed response equations for Dp and Fp.
 If already stored in the cache (solved_eqs), the solution is fetched
 from there. Otherwise, the RHSs are computed before calling the solver]
brief=[line=736
 Solve the p-perturbed response equations for Dp and Fp.
 If already stored in the cache (solved_eqs), the solution is fetched
 from there. Otherwise, the RHSs are computed before calling the solver ]
docs=[line=738
(null)]
inbody=[line=-1
(null)]
===========
-----------
CommentScanner: /home/rof/clone/src/openrsp/rsp_equations.F90:740
input=[
 mol/basis/decomp/thresh needed by integrals and solver]
brief=[line=736
 Solve the p-perturbed response equations for Dp and Fp.
 If already stored in the cache (solved_eqs), the solution is fetched
 from there. Otherwise, the RHSs are computed before calling the solver ]
docs=[line=738
(null)]
inbody=[line=-1
 mol/basis/decomp/thresh needed by integrals and solver ]
===========
-----------
CommentScanner: /home/rof/clone/src/openrsp/rsp_equations.F90:736
input=[


@param [in] mol  mol/basis/decomp/thresh needed by integrals and solver]
brief=[line=736
 Solve the p-perturbed response equations for Dp and Fp.
 If already stored in the cache (solved_eqs), the solution is fetched
 from there. Otherwise, the RHSs are computed before calling the solver ]
docs=[line=740
@param [in] mol  mol/basis/decomp/thresh needed by integrals and solver ]
inbody=[line=-1
(null)]
===========
-----------
CommentScanner: /home/rof/clone/src/openrsp/rsp_equations.F90:742
input=[
 unperturbed overlap matrix]
brief=[line=736
 Solve the p-perturbed response equations for Dp and Fp.
 If already stored in the cache (solved_eqs), the solution is fetched
 from there. Otherwise, the RHSs are computed before calling the solver ]
docs=[line=740
@param [in] mol  mol/basis/decomp/thresh needed by integrals and solver ]
inbody=[line=-1
 unperturbed overlap matrix ]
===========
-----------
CommentScanner: /home/rof/clone/src/openrsp/rsp_equations.F90:736
input=[


@param [in] s0  unperturbed overlap matrix]
brief=[line=736
 Solve the p-perturbed response equations for Dp and Fp.
 If already stored in the cache (solved_eqs), the solution is fetched
 from there. Otherwise, the RHSs are computed before calling the solver ]
docs=[line=740
@param [in] mol  mol/basis/decomp/thresh needed by integrals and solver 

@param [in] s0  unperturbed overlap matrix ]
inbody=[line=-1
(null)]
===========
-----------
CommentScanner: /home/rof/clone/src/openrsp/rsp_equations.F90:744
input=[
 perturbation lables]
brief=[line=736
 Solve the p-perturbed response equations for Dp and Fp.
 If already stored in the cache (solved_eqs), the solution is fetched
 from there. Otherwise, the RHSs are computed before calling the solver ]
docs=[line=740
@param [in] mol  mol/basis/decomp/thresh needed by integrals and solver 

@param [in] s0  unperturbed overlap matrix ]
inbody=[line=-1
 perturbation lables ]
===========
-----------
CommentScanner: /home/rof/clone/src/openrsp/rsp_equations.F90:736
input=[


@param [in] p  perturbation lables]
brief=[line=736
 Solve the p-perturbed response equations for Dp and Fp.
 If already stored in the cache (solved_eqs), the solution is fetched
 from there. Otherwise, the RHSs are computed before calling the solver ]
docs=[line=740
@param [in] mol  mol/basis/decomp/thresh needed by integrals and solver 

@param [in] s0  unperturbed overlap matrix 

@param [in] p  perturbation lables ]
inbody=[line=-1
(null)]
===========
-----------
CommentScanner: /home/rof/clone/src/openrsp/rsp_equations.F90:746
input=[
 dimension of property (each perturbation)]
brief=[line=736
 Solve the p-perturbed response equations for Dp and Fp.
 If already stored in the cache (solved_eqs), the solution is fetched
 from there. Otherwise, the RHSs are computed before calling the solver ]
docs=[line=740
@param [in] mol  mol/basis/decomp/thresh needed by integrals and solver 

@param [in] s0  unperturbed overlap matrix 

@param [in] p  perturbation lables ]
inbody=[line=-1
 dimension of property (each perturbation) ]
===========
-----------
CommentScanner: /home/rof/clone/src/openrsp/rsp_equations.F90:736
input=[


@param [in] dimp  dimension of property (each perturbation)]
brief=[line=736
 Solve the p-perturbed response equations for Dp and Fp.
 If already stored in the cache (solved_eqs), the solution is fetched
 from there. Otherwise, the RHSs are computed before calling the solver ]
docs=[line=740
@param [in] mol  mol/basis/decomp/thresh needed by integrals and solver 

@param [in] s0  unperturbed overlap matrix 

@param [in] p  perturbation lables 

@param [in] dimp  dimension of property (each perturbation) ]
inbody=[line=-1
(null)]
===========
-----------
CommentScanner: /home/rof/clone/src/openrsp/rsp_equations.F90:748
input=[
 lower-than-p'th order density matrices]
brief=[line=736
 Solve the p-perturbed response equations for Dp and Fp.
 If already stored in the cache (solved_eqs), the solution is fetched
 from there. Otherwise, the RHSs are computed before calling the solver ]
docs=[line=740
@param [in] mol  mol/basis/decomp/thresh needed by integrals and solver 

@param [in] s0  unperturbed overlap matrix 

@param [in] p  perturbation lables 

@param [in] dimp  dimension of property (each perturbation) ]
inbody=[line=-1
 lower-than-p'th order density matrices ]
===========
-----------
CommentScanner: /home/rof/clone/src/openrsp/rsp_equations.F90:736
input=[


@param [in] d  lower-than-p'th order density matrices]
brief=[line=736
 Solve the p-perturbed response equations for Dp and Fp.
 If already stored in the cache (solved_eqs), the solution is fetched
 from there. Otherwise, the RHSs are computed before calling the solver ]
docs=[line=740
@param [in] mol  mol/basis/decomp/thresh needed by integrals and solver 

@param [in] s0  unperturbed overlap matrix 

@param [in] p  perturbation lables 

@param [in] dimp  dimension of property (each perturbation) 

@param [in] d  lower-than-p'th order density matrices ]
inbody=[line=-1
(null)]
===========
-----------
CommentScanner: /home/rof/clone/src/openrsp/rsp_equations.F90:750
input=[
 lower-than-p'th order Fock matrices]
brief=[line=736
 Solve the p-perturbed response equations for Dp and Fp.
 If already stored in the cache (solved_eqs), the solution is fetched
 from there. Otherwise, the RHSs are computed before calling the solver ]
docs=[line=740
@param [in] mol  mol/basis/decomp/thresh needed by integrals and solver 

@param [in] s0  unperturbed overlap matrix 

@param [in] p  perturbation lables 

@param [in] dimp  dimension of property (each perturbation) 

@param [in] d  lower-than-p'th order density matrices ]
inbody=[line=-1
 lower-than-p'th order Fock matrices ]
===========
-----------
CommentScanner: /home/rof/clone/src/openrsp/rsp_equations.F90:736
input=[


@param [in] f  lower-than-p'th order Fock matrices]
brief=[line=736
 Solve the p-perturbed response equations for Dp and Fp.
 If already stored in the cache (solved_eqs), the solution is fetched
 from there. Otherwise, the RHSs are computed before calling the solver ]
docs=[line=740
@param [in] mol  mol/basis/decomp/thresh needed by integrals and solver 

@param [in] s0  unperturbed overlap matrix 

@param [in] p  perturbation lables 

@param [in] dimp  dimension of property (each perturbation) 

@param [in] d  lower-than-p'th order density matrices 

@param [in] f  lower-than-p'th order Fock matrices ]
inbody=[line=-1
(null)]
===========
-----------
CommentScanner: /home/rof/clone/src/openrsp/rsp_equations.F90:753
input=[
 resulting p-perturbed density. Deferred shape (*) do permit any rank]
brief=[line=736
 Solve the p-perturbed response equations for Dp and Fp.
 If already stored in the cache (solved_eqs), the solution is fetched
 from there. Otherwise, the RHSs are computed before calling the solver ]
docs=[line=740
@param [in] mol  mol/basis/decomp/thresh needed by integrals and solver 

@param [in] s0  unperturbed overlap matrix 

@param [in] p  perturbation lables 

@param [in] dimp  dimension of property (each perturbation) 

@param [in] d  lower-than-p'th order density matrices 

@param [in] f  lower-than-p'th order Fock matrices ]
inbody=[line=-1
 resulting p-perturbed density. Deferred shape (*) do permit any rank ]
===========
-----------
CommentScanner: /home/rof/clone/src/openrsp/rsp_equations.F90:736
input=[


@param [in,out] dp  resulting p-perturbed density. Deferred shape (*) do permit any rank]
brief=[line=736
 Solve the p-perturbed response equations for Dp and Fp.
 If already stored in the cache (solved_eqs), the solution is fetched
 from there. Otherwise, the RHSs are computed before calling the solver ]
docs=[line=740
@param [in] mol  mol/basis/decomp/thresh needed by integrals and solver 

@param [in] s0  unperturbed overlap matrix 

@param [in] p  perturbation lables 

@param [in] dimp  dimension of property (each perturbation) 

@param [in] d  lower-than-p'th order density matrices 

@param [in] f  lower-than-p'th order Fock matrices 

@param [in,out] dp  resulting p-perturbed density. Deferred shape (*) do permit any rank ]
inbody=[line=-1
(null)]
===========
-----------
CommentScanner: /home/rof/clone/src/openrsp/rsp_equations.F90:755
input=[
 resulting p-perturbed Fock. Deferred shape (*) do permit any rank]
brief=[line=736
 Solve the p-perturbed response equations for Dp and Fp.
 If already stored in the cache (solved_eqs), the solution is fetched
 from there. Otherwise, the RHSs are computed before calling the solver ]
docs=[line=740
@param [in] mol  mol/basis/decomp/thresh needed by integrals and solver 

@param [in] s0  unperturbed overlap matrix 

@param [in] p  perturbation lables 

@param [in] dimp  dimension of property (each perturbation) 

@param [in] d  lower-than-p'th order density matrices 

@param [in] f  lower-than-p'th order Fock matrices 

@param [in,out] dp  resulting p-perturbed density. Deferred shape (*) do permit any rank ]
inbody=[line=-1
 resulting p-perturbed Fock. Deferred shape (*) do permit any rank ]
===========
-----------
CommentScanner: /home/rof/clone/src/openrsp/rsp_equations.F90:736
input=[


@param [in,out] fp  resulting p-perturbed Fock. Deferred shape (*) do permit any rank]
brief=[line=736
 Solve the p-perturbed response equations for Dp and Fp.
 If already stored in the cache (solved_eqs), the solution is fetched
 from there. Otherwise, the RHSs are computed before calling the solver ]
docs=[line=740
@param [in] mol  mol/basis/decomp/thresh needed by integrals and solver 

@param [in] s0  unperturbed overlap matrix 

@param [in] p  perturbation lables 

@param [in] dimp  dimension of property (each perturbation) 

@param [in] d  lower-than-p'th order density matrices 

@param [in] f  lower-than-p'th order Fock matrices 

@param [in,out] dp  resulting p-perturbed density. Deferred shape (*) do permit any rank 

@param [in,out] fp  resulting p-perturbed Fock. Deferred shape (*) do permit any rank ]
inbody=[line=-1
(null)]
===========
-----------
CommentScanner: /home/rof/clone/src/openrsp/rsp_equations.F90:758
input=[
 starting component for each p. Default 1 1 ... 1]
brief=[line=736
 Solve the p-perturbed response equations for Dp and Fp.
 If already stored in the cache (solved_eqs), the solution is fetched
 from there. Otherwise, the RHSs are computed before calling the solver ]
docs=[line=740
@param [in] mol  mol/basis/decomp/thresh needed by integrals and solver 

@param [in] s0  unperturbed overlap matrix 

@param [in] p  perturbation lables 

@param [in] dimp  dimension of property (each perturbation) 

@param [in] d  lower-than-p'th order density matrices 

@param [in] f  lower-than-p'th order Fock matrices 

@param [in,out] dp  resulting p-perturbed density. Deferred shape (*) do permit any rank 

@param [in,out] fp  resulting p-perturbed Fock. Deferred shape (*) do permit any rank ]
inbody=[line=-1
 starting component for each p. Default 1 1 ... 1 ]
===========
-----------
CommentScanner: /home/rof/clone/src/openrsp/rsp_equations.F90:736
input=[


@param [in] comp  starting component for each p. Default 1 1 ... 1]
brief=[line=736
 Solve the p-perturbed response equations for Dp and Fp.
 If already stored in the cache (solved_eqs), the solution is fetched
 from there. Otherwise, the RHSs are computed before calling the solver ]
docs=[line=740
@param [in] mol  mol/basis/decomp/thresh needed by integrals and solver 

@param [in] s0  unperturbed overlap matrix 

@param [in] p  perturbation lables 

@param [in] dimp  dimension of property (each perturbation) 

@param [in] d  lower-than-p'th order density matrices 

@param [in] f  lower-than-p'th order Fock matrices 

@param [in,out] dp  resulting p-perturbed density. Deferred shape (*) do permit any rank 

@param [in,out] fp  resulting p-perturbed Fock. Deferred shape (*) do permit any rank 

@param [in] comp  starting component for each p. Default 1 1 ... 1 ]
inbody=[line=-1
(null)]
===========
-----------
CommentScanner: /home/rof/clone/src/openrsp/rsp_equations.F90:760
input=[
 frequency of each p. Default all zero (static)]
brief=[line=736
 Solve the p-perturbed response equations for Dp and Fp.
 If already stored in the cache (solved_eqs), the solution is fetched
 from there. Otherwise, the RHSs are computed before calling the solver ]
docs=[line=740
@param [in] mol  mol/basis/decomp/thresh needed by integrals and solver 

@param [in] s0  unperturbed overlap matrix 

@param [in] p  perturbation lables 

@param [in] dimp  dimension of property (each perturbation) 

@param [in] d  lower-than-p'th order density matrices 

@param [in] f  lower-than-p'th order Fock matrices 

@param [in,out] dp  resulting p-perturbed density. Deferred shape (*) do permit any rank 

@param [in,out] fp  resulting p-perturbed Fock. Deferred shape (*) do permit any rank 

@param [in] comp  starting component for each p. Default 1 1 ... 1 ]
inbody=[line=-1
 frequency of each p. Default all zero (static) ]
===========
-----------
CommentScanner: /home/rof/clone/src/openrsp/rsp_equations.F90:736
input=[


@param [in] freq  frequency of each p. Default all zero (static)]
brief=[line=736
 Solve the p-perturbed response equations for Dp and Fp.
 If already stored in the cache (solved_eqs), the solution is fetched
 from there. Otherwise, the RHSs are computed before calling the solver ]
docs=[line=740
@param [in] mol  mol/basis/decomp/thresh needed by integrals and solver 

@param [in] s0  unperturbed overlap matrix 

@param [in] p  perturbation lables 

@param [in] dimp  dimension of property (each perturbation) 

@param [in] d  lower-than-p'th order density matrices 

@param [in] f  lower-than-p'th order Fock matrices 

@param [in,out] dp  resulting p-perturbed density. Deferred shape (*) do permit any rank 

@param [in,out] fp  resulting p-perturbed Fock. Deferred shape (*) do permit any rank 

@param [in] comp  starting component for each p. Default 1 1 ... 1 

@param [in] freq  frequency of each p. Default all zero (static) ]
inbody=[line=-1
(null)]
===========
-----------
CommentScanner: /home/rof/clone/src/openrsp/rsp_equations.F90:900
input=[
 Solve an scf response equation by invoking the configured response
 solver on the residuals (-RHS'es) in DSDp and FDSp, obtaining
 solutions Dp (perturbed density) and Fp (perturbed Fock)
 ajt Should at some point also return the final residuals, at least
     FDSp, for use in Sellers-type higher-precision formulas
 ajt aug09 Added argument sym, which specifies the symmetry of the minus-
           right-hand-side FDSp: anti-symmetric=-1, symmetric=+1, general=0
 ajt sep09 Added argument neq (number of equations), so several can be
           solved in one go
 ajt feb10 For linsca, added comparison with excitation energies,
           and projection]
brief=[line=900
 Solve an scf response equation by invoking the configured response
 solver on the residuals (-RHS'es) in DSDp and FDSp, obtaining
 solutions Dp (perturbed density) and Fp (perturbed Fock)
 ajt Should at some point also return the final residuals, at least
     FDSp, for use in Sellers-type higher-precision formulas
 ajt aug09 Added argument sym, which specifies the symmetry of the minus-
           right-hand-side FDSp: anti-symmetric=-1, symmetric=+1, general=0
 ajt sep09 Added argument neq (number of equations), so several can be
           solved in one go
 ajt feb10 For linsca, added comparison with excitation energies,
           and projection ]
docs=[line=910
(null)]
inbody=[line=-1
(null)]
===========
-----------
CommentScanner: /home/rof/clone/src/openrsp/rsp_equations.F90:926
input=[
 mol/basis/decomp/thresh needed by integrals and solver]
brief=[line=900
 Solve an scf response equation by invoking the configured response
 solver on the residuals (-RHS'es) in DSDp and FDSp, obtaining
 solutions Dp (perturbed density) and Fp (perturbed Fock)
 ajt Should at some point also return the final residuals, at least
     FDSp, for use in Sellers-type higher-precision formulas
 ajt aug09 Added argument sym, which specifies the symmetry of the minus-
           right-hand-side FDSp: anti-symmetric=-1, symmetric=+1, general=0
 ajt sep09 Added argument neq (number of equations), so several can be
           solved in one go
 ajt feb10 For linsca, added comparison with excitation energies,
           and projection ]
docs=[line=910
(null)]
inbody=[line=-1
 mol/basis/decomp/thresh needed by integrals and solver ]
===========
-----------
CommentScanner: /home/rof/clone/src/openrsp/rsp_equations.F90:900
input=[


@param [in] mol  mol/basis/decomp/thresh needed by integrals and solver]
brief=[line=900
 Solve an scf response equation by invoking the configured response
 solver on the residuals (-RHS'es) in DSDp and FDSp, obtaining
 solutions Dp (perturbed density) and Fp (perturbed Fock)
 ajt Should at some point also return the final residuals, at least
     FDSp, for use in Sellers-type higher-precision formulas
 ajt aug09 Added argument sym, which specifies the symmetry of the minus-
           right-hand-side FDSp: anti-symmetric=-1, symmetric=+1, general=0
 ajt sep09 Added argument neq (number of equations), so several can be
           solved in one go
 ajt feb10 For linsca, added comparison with excitation energies,
           and projection ]
docs=[line=912
@param [in] mol  mol/basis/decomp/thresh needed by integrals and solver ]
inbody=[line=-1
(null)]
===========
-----------
CommentScanner: /home/rof/clone/src/openrsp/rsp_equations.F90:928
input=[
 unperturbed overlap matrix]
brief=[line=900
 Solve an scf response equation by invoking the configured response
 solver on the residuals (-RHS'es) in DSDp and FDSp, obtaining
 solutions Dp (perturbed density) and Fp (perturbed Fock)
 ajt Should at some point also return the final residuals, at least
     FDSp, for use in Sellers-type higher-precision formulas
 ajt aug09 Added argument sym, which specifies the symmetry of the minus-
           right-hand-side FDSp: anti-symmetric=-1, symmetric=+1, general=0
 ajt sep09 Added argument neq (number of equations), so several can be
           solved in one go
 ajt feb10 For linsca, added comparison with excitation energies,
           and projection ]
docs=[line=912
@param [in] mol  mol/basis/decomp/thresh needed by integrals and solver ]
inbody=[line=-1
 unperturbed overlap matrix ]
===========
-----------
CommentScanner: /home/rof/clone/src/openrsp/rsp_equations.F90:900
input=[


@param [in] s0  unperturbed overlap matrix]
brief=[line=900
 Solve an scf response equation by invoking the configured response
 solver on the residuals (-RHS'es) in DSDp and FDSp, obtaining
 solutions Dp (perturbed density) and Fp (perturbed Fock)
 ajt Should at some point also return the final residuals, at least
     FDSp, for use in Sellers-type higher-precision formulas
 ajt aug09 Added argument sym, which specifies the symmetry of the minus-
           right-hand-side FDSp: anti-symmetric=-1, symmetric=+1, general=0
 ajt sep09 Added argument neq (number of equations), so several can be
           solved in one go
 ajt feb10 For linsca, added comparison with excitation energies,
           and projection ]
docs=[line=912
@param [in] mol  mol/basis/decomp/thresh needed by integrals and solver 

@param [in] s0  unperturbed overlap matrix ]
inbody=[line=-1
(null)]
===========
-----------
CommentScanner: /home/rof/clone/src/openrsp/rsp_equations.F90:930
input=[
 unperturbed density matrix]
brief=[line=900
 Solve an scf response equation by invoking the configured response
 solver on the residuals (-RHS'es) in DSDp and FDSp, obtaining
 solutions Dp (perturbed density) and Fp (perturbed Fock)
 ajt Should at some point also return the final residuals, at least
     FDSp, for use in Sellers-type higher-precision formulas
 ajt aug09 Added argument sym, which specifies the symmetry of the minus-
           right-hand-side FDSp: anti-symmetric=-1, symmetric=+1, general=0
 ajt sep09 Added argument neq (number of equations), so several can be
           solved in one go
 ajt feb10 For linsca, added comparison with excitation energies,
           and projection ]
docs=[line=912
@param [in] mol  mol/basis/decomp/thresh needed by integrals and solver 

@param [in] s0  unperturbed overlap matrix ]
inbody=[line=-1
 unperturbed density matrix ]
===========
-----------
CommentScanner: /home/rof/clone/src/openrsp/rsp_equations.F90:900
input=[


@param [in] d0  unperturbed density matrix]
brief=[line=900
 Solve an scf response equation by invoking the configured response
 solver on the residuals (-RHS'es) in DSDp and FDSp, obtaining
 solutions Dp (perturbed density) and Fp (perturbed Fock)
 ajt Should at some point also return the final residuals, at least
     FDSp, for use in Sellers-type higher-precision formulas
 ajt aug09 Added argument sym, which specifies the symmetry of the minus-
           right-hand-side FDSp: anti-symmetric=-1, symmetric=+1, general=0
 ajt sep09 Added argument neq (number of equations), so several can be
           solved in one go
 ajt feb10 For linsca, added comparison with excitation energies,
           and projection ]
docs=[line=912
@param [in] mol  mol/basis/decomp/thresh needed by integrals and solver 

@param [in] s0  unperturbed overlap matrix 

@param [in] d0  unperturbed density matrix ]
inbody=[line=-1
(null)]
===========
-----------
CommentScanner: /home/rof/clone/src/openrsp/rsp_equations.F90:932
input=[
 unperturbed Fock matrix]
brief=[line=900
 Solve an scf response equation by invoking the configured response
 solver on the residuals (-RHS'es) in DSDp and FDSp, obtaining
 solutions Dp (perturbed density) and Fp (perturbed Fock)
 ajt Should at some point also return the final residuals, at least
     FDSp, for use in Sellers-type higher-precision formulas
 ajt aug09 Added argument sym, which specifies the symmetry of the minus-
           right-hand-side FDSp: anti-symmetric=-1, symmetric=+1, general=0
 ajt sep09 Added argument neq (number of equations), so several can be
           solved in one go
 ajt feb10 For linsca, added comparison with excitation energies,
           and projection ]
docs=[line=912
@param [in] mol  mol/basis/decomp/thresh needed by integrals and solver 

@param [in] s0  unperturbed overlap matrix 

@param [in] d0  unperturbed density matrix ]
inbody=[line=-1
 unperturbed Fock matrix ]
===========
-----------
CommentScanner: /home/rof/clone/src/openrsp/rsp_equations.F90:900
input=[


@param [in] f0  unperturbed Fock matrix]
brief=[line=900
 Solve an scf response equation by invoking the configured response
 solver on the residuals (-RHS'es) in DSDp and FDSp, obtaining
 solutions Dp (perturbed density) and Fp (perturbed Fock)
 ajt Should at some point also return the final residuals, at least
     FDSp, for use in Sellers-type higher-precision formulas
 ajt aug09 Added argument sym, which specifies the symmetry of the minus-
           right-hand-side FDSp: anti-symmetric=-1, symmetric=+1, general=0
 ajt sep09 Added argument neq (number of equations), so several can be
           solved in one go
 ajt feb10 For linsca, added comparison with excitation energies,
           and projection ]
docs=[line=912
@param [in] mol  mol/basis/decomp/thresh needed by integrals and solver 

@param [in] s0  unperturbed overlap matrix 

@param [in] d0  unperturbed density matrix 

@param [in] f0  unperturbed Fock matrix ]
inbody=[line=-1
(null)]
===========
-----------
CommentScanner: /home/rof/clone/src/openrsp/rsp_equations.F90:934
input=[
 FDSp anti:-1, symm:+1, general:0]
brief=[line=900
 Solve an scf response equation by invoking the configured response
 solver on the residuals (-RHS'es) in DSDp and FDSp, obtaining
 solutions Dp (perturbed density) and Fp (perturbed Fock)
 ajt Should at some point also return the final residuals, at least
     FDSp, for use in Sellers-type higher-precision formulas
 ajt aug09 Added argument sym, which specifies the symmetry of the minus-
           right-hand-side FDSp: anti-symmetric=-1, symmetric=+1, general=0
 ajt sep09 Added argument neq (number of equations), so several can be
           solved in one go
 ajt feb10 For linsca, added comparison with excitation energies,
           and projection ]
docs=[line=912
@param [in] mol  mol/basis/decomp/thresh needed by integrals and solver 

@param [in] s0  unperturbed overlap matrix 

@param [in] d0  unperturbed density matrix 

@param [in] f0  unperturbed Fock matrix ]
inbody=[line=-1
 FDSp anti:-1, symm:+1, general:0 ]
===========
-----------
CommentScanner: /home/rof/clone/src/openrsp/rsp_equations.F90:900
input=[


@param [in] sym  FDSp anti:-1, symm:+1, general:0]
brief=[line=900
 Solve an scf response equation by invoking the configured response
 solver on the residuals (-RHS'es) in DSDp and FDSp, obtaining
 solutions Dp (perturbed density) and Fp (perturbed Fock)
 ajt Should at some point also return the final residuals, at least
     FDSp, for use in Sellers-type higher-precision formulas
 ajt aug09 Added argument sym, which specifies the symmetry of the minus-
           right-hand-side FDSp: anti-symmetric=-1, symmetric=+1, general=0
 ajt sep09 Added argument neq (number of equations), so several can be
           solved in one go
 ajt feb10 For linsca, added comparison with excitation energies,
           and projection ]
docs=[line=912
@param [in] mol  mol/basis/decomp/thresh needed by integrals and solver 

@param [in] s0  unperturbed overlap matrix 

@param [in] d0  unperturbed density matrix 

@param [in] f0  unperturbed Fock matrix 

@param [in] sym  FDSp anti:-1, symm:+1, general:0 ]
inbody=[line=-1
(null)]
===========
-----------
CommentScanner: /home/rof/clone/src/openrsp/rsp_equations.F90:936
input=[
 frequency of equation]
brief=[line=900
 Solve an scf response equation by invoking the configured response
 solver on the residuals (-RHS'es) in DSDp and FDSp, obtaining
 solutions Dp (perturbed density) and Fp (perturbed Fock)
 ajt Should at some point also return the final residuals, at least
     FDSp, for use in Sellers-type higher-precision formulas
 ajt aug09 Added argument sym, which specifies the symmetry of the minus-
           right-hand-side FDSp: anti-symmetric=-1, symmetric=+1, general=0
 ajt sep09 Added argument neq (number of equations), so several can be
           solved in one go
 ajt feb10 For linsca, added comparison with excitation energies,
           and projection ]
docs=[line=912
@param [in] mol  mol/basis/decomp/thresh needed by integrals and solver 

@param [in] s0  unperturbed overlap matrix 

@param [in] d0  unperturbed density matrix 

@param [in] f0  unperturbed Fock matrix 

@param [in] sym  FDSp anti:-1, symm:+1, general:0 ]
inbody=[line=-1
 frequency of equation ]
===========
-----------
CommentScanner: /home/rof/clone/src/openrsp/rsp_equations.F90:900
input=[


@param [in] freq  frequency of equation]
brief=[line=900
 Solve an scf response equation by invoking the configured response
 solver on the residuals (-RHS'es) in DSDp and FDSp, obtaining
 solutions Dp (perturbed density) and Fp (perturbed Fock)
 ajt Should at some point also return the final residuals, at least
     FDSp, for use in Sellers-type higher-precision formulas
 ajt aug09 Added argument sym, which specifies the symmetry of the minus-
           right-hand-side FDSp: anti-symmetric=-1, symmetric=+1, general=0
 ajt sep09 Added argument neq (number of equations), so several can be
           solved in one go
 ajt feb10 For linsca, added comparison with excitation energies,
           and projection ]
docs=[line=912
@param [in] mol  mol/basis/decomp/thresh needed by integrals and solver 

@param [in] s0  unperturbed overlap matrix 

@param [in] d0  unperturbed density matrix 

@param [in] f0  unperturbed Fock matrix 

@param [in] sym  FDSp anti:-1, symm:+1, general:0 

@param [in] freq  frequency of equation ]
inbody=[line=-1
(null)]
===========
-----------
CommentScanner: /home/rof/clone/src/openrsp/rsp_equations.F90:938
input=[
 number of equations]
brief=[line=900
 Solve an scf response equation by invoking the configured response
 solver on the residuals (-RHS'es) in DSDp and FDSp, obtaining
 solutions Dp (perturbed density) and Fp (perturbed Fock)
 ajt Should at some point also return the final residuals, at least
     FDSp, for use in Sellers-type higher-precision formulas
 ajt aug09 Added argument sym, which specifies the symmetry of the minus-
           right-hand-side FDSp: anti-symmetric=-1, symmetric=+1, general=0
 ajt sep09 Added argument neq (number of equations), so several can be
           solved in one go
 ajt feb10 For linsca, added comparison with excitation energies,
           and projection ]
docs=[line=912
@param [in] mol  mol/basis/decomp/thresh needed by integrals and solver 

@param [in] s0  unperturbed overlap matrix 

@param [in] d0  unperturbed density matrix 

@param [in] f0  unperturbed Fock matrix 

@param [in] sym  FDSp anti:-1, symm:+1, general:0 

@param [in] freq  frequency of equation ]
inbody=[line=-1
 number of equations ]
===========
-----------
CommentScanner: /home/rof/clone/src/openrsp/rsp_equations.F90:900
input=[


@param [in] neq  number of equations]
brief=[line=900
 Solve an scf response equation by invoking the configured response
 solver on the residuals (-RHS'es) in DSDp and FDSp, obtaining
 solutions Dp (perturbed density) and Fp (perturbed Fock)
 ajt Should at some point also return the final residuals, at least
     FDSp, for use in Sellers-type higher-precision formulas
 ajt aug09 Added argument sym, which specifies the symmetry of the minus-
           right-hand-side FDSp: anti-symmetric=-1, symmetric=+1, general=0
 ajt sep09 Added argument neq (number of equations), so several can be
           solved in one go
 ajt feb10 For linsca, added comparison with excitation energies,
           and projection ]
docs=[line=912
@param [in] mol  mol/basis/decomp/thresh needed by integrals and solver 

@param [in] s0  unperturbed overlap matrix 

@param [in] d0  unperturbed density matrix 

@param [in] f0  unperturbed Fock matrix 

@param [in] sym  FDSp anti:-1, symm:+1, general:0 

@param [in] freq  frequency of equation 

@param [in] neq  number of equations ]
inbody=[line=-1
(null)]
===========
-----------
CommentScanner: /home/rof/clone/src/openrsp/rsp_equations.F90:940
input=[
 DSD-D residual (-RHS)]
brief=[line=900
 Solve an scf response equation by invoking the configured response
 solver on the residuals (-RHS'es) in DSDp and FDSp, obtaining
 solutions Dp (perturbed density) and Fp (perturbed Fock)
 ajt Should at some point also return the final residuals, at least
     FDSp, for use in Sellers-type higher-precision formulas
 ajt aug09 Added argument sym, which specifies the symmetry of the minus-
           right-hand-side FDSp: anti-symmetric=-1, symmetric=+1, general=0
 ajt sep09 Added argument neq (number of equations), so several can be
           solved in one go
 ajt feb10 For linsca, added comparison with excitation energies,
           and projection ]
docs=[line=912
@param [in] mol  mol/basis/decomp/thresh needed by integrals and solver 

@param [in] s0  unperturbed overlap matrix 

@param [in] d0  unperturbed density matrix 

@param [in] f0  unperturbed Fock matrix 

@param [in] sym  FDSp anti:-1, symm:+1, general:0 

@param [in] freq  frequency of equation 

@param [in] neq  number of equations ]
inbody=[line=-1
 DSD-D residual (-RHS) ]
===========
-----------
CommentScanner: /home/rof/clone/src/openrsp/rsp_equations.F90:900
input=[


@param [in,out] dsdp  DSD-D residual (-RHS)]
brief=[line=900
 Solve an scf response equation by invoking the configured response
 solver on the residuals (-RHS'es) in DSDp and FDSp, obtaining
 solutions Dp (perturbed density) and Fp (perturbed Fock)
 ajt Should at some point also return the final residuals, at least
     FDSp, for use in Sellers-type higher-precision formulas
 ajt aug09 Added argument sym, which specifies the symmetry of the minus-
           right-hand-side FDSp: anti-symmetric=-1, symmetric=+1, general=0
 ajt sep09 Added argument neq (number of equations), so several can be
           solved in one go
 ajt feb10 For linsca, added comparison with excitation energies,
           and projection ]
docs=[line=912
@param [in] mol  mol/basis/decomp/thresh needed by integrals and solver 

@param [in] s0  unperturbed overlap matrix 

@param [in] d0  unperturbed density matrix 

@param [in] f0  unperturbed Fock matrix 

@param [in] sym  FDSp anti:-1, symm:+1, general:0 

@param [in] freq  frequency of equation 

@param [in] neq  number of equations 

@param [in,out] dsdp  DSD-D residual (-RHS) ]
inbody=[line=-1
(null)]
===========
-----------
CommentScanner: /home/rof/clone/src/openrsp/rsp_equations.F90:942
input=[
 FDS-SDF residual (-RHS)]
brief=[line=900
 Solve an scf response equation by invoking the configured response
 solver on the residuals (-RHS'es) in DSDp and FDSp, obtaining
 solutions Dp (perturbed density) and Fp (perturbed Fock)
 ajt Should at some point also return the final residuals, at least
     FDSp, for use in Sellers-type higher-precision formulas
 ajt aug09 Added argument sym, which specifies the symmetry of the minus-
           right-hand-side FDSp: anti-symmetric=-1, symmetric=+1, general=0
 ajt sep09 Added argument neq (number of equations), so several can be
           solved in one go
 ajt feb10 For linsca, added comparison with excitation energies,
           and projection ]
docs=[line=912
@param [in] mol  mol/basis/decomp/thresh needed by integrals and solver 

@param [in] s0  unperturbed overlap matrix 

@param [in] d0  unperturbed density matrix 

@param [in] f0  unperturbed Fock matrix 

@param [in] sym  FDSp anti:-1, symm:+1, general:0 

@param [in] freq  frequency of equation 

@param [in] neq  number of equations 

@param [in,out] dsdp  DSD-D residual (-RHS) ]
inbody=[line=-1
 FDS-SDF residual (-RHS) ]
===========
-----------
CommentScanner: /home/rof/clone/src/openrsp/rsp_equations.F90:900
input=[


@param [in,out] fdsp  FDS-SDF residual (-RHS)]
brief=[line=900
 Solve an scf response equation by invoking the configured response
 solver on the residuals (-RHS'es) in DSDp and FDSp, obtaining
 solutions Dp (perturbed density) and Fp (perturbed Fock)
 ajt Should at some point also return the final residuals, at least
     FDSp, for use in Sellers-type higher-precision formulas
 ajt aug09 Added argument sym, which specifies the symmetry of the minus-
           right-hand-side FDSp: anti-symmetric=-1, symmetric=+1, general=0
 ajt sep09 Added argument neq (number of equations), so several can be
           solved in one go
 ajt feb10 For linsca, added comparison with excitation energies,
           and projection ]
docs=[line=912
@param [in] mol  mol/basis/decomp/thresh needed by integrals and solver 

@param [in] s0  unperturbed overlap matrix 

@param [in] d0  unperturbed density matrix 

@param [in] f0  unperturbed Fock matrix 

@param [in] sym  FDSp anti:-1, symm:+1, general:0 

@param [in] freq  frequency of equation 

@param [in] neq  number of equations 

@param [in,out] dsdp  DSD-D residual (-RHS) 

@param [in,out] fdsp  FDS-SDF residual (-RHS) ]
inbody=[line=-1
(null)]
===========
-----------
CommentScanner: /home/rof/clone/src/openrsp/rsp_equations.F90:945
input=[
 resulting perturbed density]
brief=[line=900
 Solve an scf response equation by invoking the configured response
 solver on the residuals (-RHS'es) in DSDp and FDSp, obtaining
 solutions Dp (perturbed density) and Fp (perturbed Fock)
 ajt Should at some point also return the final residuals, at least
     FDSp, for use in Sellers-type higher-precision formulas
 ajt aug09 Added argument sym, which specifies the symmetry of the minus-
           right-hand-side FDSp: anti-symmetric=-1, symmetric=+1, general=0
 ajt sep09 Added argument neq (number of equations), so several can be
           solved in one go
 ajt feb10 For linsca, added comparison with excitation energies,
           and projection ]
docs=[line=912
@param [in] mol  mol/basis/decomp/thresh needed by integrals and solver 

@param [in] s0  unperturbed overlap matrix 

@param [in] d0  unperturbed density matrix 

@param [in] f0  unperturbed Fock matrix 

@param [in] sym  FDSp anti:-1, symm:+1, general:0 

@param [in] freq  frequency of equation 

@param [in] neq  number of equations 

@param [in,out] dsdp  DSD-D residual (-RHS) 

@param [in,out] fdsp  FDS-SDF residual (-RHS) ]
inbody=[line=-1
 resulting perturbed density ]
===========
-----------
CommentScanner: /home/rof/clone/src/openrsp/rsp_equations.F90:900
input=[


@param [in,out] dp  resulting perturbed density]
brief=[line=900
 Solve an scf response equation by invoking the configured response
 solver on the residuals (-RHS'es) in DSDp and FDSp, obtaining
 solutions Dp (perturbed density) and Fp (perturbed Fock)
 ajt Should at some point also return the final residuals, at least
     FDSp, for use in Sellers-type higher-precision formulas
 ajt aug09 Added argument sym, which specifies the symmetry of the minus-
           right-hand-side FDSp: anti-symmetric=-1, symmetric=+1, general=0
 ajt sep09 Added argument neq (number of equations), so several can be
           solved in one go
 ajt feb10 For linsca, added comparison with excitation energies,
           and projection ]
docs=[line=912
@param [in] mol  mol/basis/decomp/thresh needed by integrals and solver 

@param [in] s0  unperturbed overlap matrix 

@param [in] d0  unperturbed density matrix 

@param [in] f0  unperturbed Fock matrix 

@param [in] sym  FDSp anti:-1, symm:+1, general:0 

@param [in] freq  frequency of equation 

@param [in] neq  number of equations 

@param [in,out] dsdp  DSD-D residual (-RHS) 

@param [in,out] fdsp  FDS-SDF residual (-RHS) 

@param [in,out] dp  resulting perturbed density ]
inbody=[line=-1
(null)]
===========
-----------
CommentScanner: /home/rof/clone/src/openrsp/rsp_equations.F90:947
input=[
 resulting perturbed Fock]
brief=[line=900
 Solve an scf response equation by invoking the configured response
 solver on the residuals (-RHS'es) in DSDp and FDSp, obtaining
 solutions Dp (perturbed density) and Fp (perturbed Fock)
 ajt Should at some point also return the final residuals, at least
     FDSp, for use in Sellers-type higher-precision formulas
 ajt aug09 Added argument sym, which specifies the symmetry of the minus-
           right-hand-side FDSp: anti-symmetric=-1, symmetric=+1, general=0
 ajt sep09 Added argument neq (number of equations), so several can be
           solved in one go
 ajt feb10 For linsca, added comparison with excitation energies,
           and projection ]
docs=[line=912
@param [in] mol  mol/basis/decomp/thresh needed by integrals and solver 

@param [in] s0  unperturbed overlap matrix 

@param [in] d0  unperturbed density matrix 

@param [in] f0  unperturbed Fock matrix 

@param [in] sym  FDSp anti:-1, symm:+1, general:0 

@param [in] freq  frequency of equation 

@param [in] neq  number of equations 

@param [in,out] dsdp  DSD-D residual (-RHS) 

@param [in,out] fdsp  FDS-SDF residual (-RHS) 

@param [in,out] dp  resulting perturbed density ]
inbody=[line=-1
 resulting perturbed Fock ]
===========
-----------
CommentScanner: /home/rof/clone/src/openrsp/rsp_equations.F90:900
input=[


@param [in,out] fp  resulting perturbed Fock]
brief=[line=900
 Solve an scf response equation by invoking the configured response
 solver on the residuals (-RHS'es) in DSDp and FDSp, obtaining
 solutions Dp (perturbed density) and Fp (perturbed Fock)
 ajt Should at some point also return the final residuals, at least
     FDSp, for use in Sellers-type higher-precision formulas
 ajt aug09 Added argument sym, which specifies the symmetry of the minus-
           right-hand-side FDSp: anti-symmetric=-1, symmetric=+1, general=0
 ajt sep09 Added argument neq (number of equations), so several can be
           solved in one go
 ajt feb10 For linsca, added comparison with excitation energies,
           and projection ]
docs=[line=912
@param [in] mol  mol/basis/decomp/thresh needed by integrals and solver 

@param [in] s0  unperturbed overlap matrix 

@param [in] d0  unperturbed density matrix 

@param [in] f0  unperturbed Fock matrix 

@param [in] sym  FDSp anti:-1, symm:+1, general:0 

@param [in] freq  frequency of equation 

@param [in] neq  number of equations 

@param [in,out] dsdp  DSD-D residual (-RHS) 

@param [in,out] fdsp  FDS-SDF residual (-RHS) 

@param [in,out] dp  resulting perturbed density 

@param [in,out] fp  resulting perturbed Fock ]
inbody=[line=-1
(null)]
===========
-----------
CommentScanner: /home/rof/clone/src/openrsp/rsp_equations.F90:1163
input=[
 Private subroutine for preparing right-hand-sides before calling the solver
 Calculates particular component of Dp from DSDp, adds contribution
 from that to FDSp, and projects out the particular component from FDSp
 (this is for numerical stability). Precalculated DS is taken as input.]
brief=[line=1163
 Private subroutine for preparing right-hand-sides before calling the solver
 Calculates particular component of Dp from DSDp, adds contribution
 from that to FDSp, and projects out the particular component from FDSp
 (this is for numerical stability). Precalculated DS is taken as input. ]
docs=[line=1166
(null)]
inbody=[line=-1
(null)]
===========
-----------
CommentScanner: /home/rof/clone/src/openrsp/rsp_equations.F90:1168
input=[
 mol/basis/decomp/thresh needed by integrals and solver]
brief=[line=1163
 Private subroutine for preparing right-hand-sides before calling the solver
 Calculates particular component of Dp from DSDp, adds contribution
 from that to FDSp, and projects out the particular component from FDSp
 (this is for numerical stability). Precalculated DS is taken as input. ]
docs=[line=1166
(null)]
inbody=[line=-1
 mol/basis/decomp/thresh needed by integrals and solver ]
===========
-----------
CommentScanner: /home/rof/clone/src/openrsp/rsp_equations.F90:1163
input=[


@param [in] mol  mol/basis/decomp/thresh needed by integrals and solver]
brief=[line=1163
 Private subroutine for preparing right-hand-sides before calling the solver
 Calculates particular component of Dp from DSDp, adds contribution
 from that to FDSp, and projects out the particular component from FDSp
 (this is for numerical stability). Precalculated DS is taken as input. ]
docs=[line=1168
@param [in] mol  mol/basis/decomp/thresh needed by integrals and solver ]
inbody=[line=-1
(null)]
===========
Preprocessing /home/rof/clone/src/openrsp/vib_prop.F90...
Parsing file /home/rof/clone/src/openrsp/vib_prop.F90...
-----------
CommentScanner: /home/rof/clone/src/openrsp/vib_prop.F90:98
input=[
 Load Hessian form DALTON.HES, mass-weight, diagonalize
 and sqrt eigenvalues for frequencies (w<0 means imaginary).
 ajt FIXME Does not work in LSDALTON.]
brief=[line=98
 Load Hessian form DALTON.HES, mass-weight, diagonalize
 and sqrt eigenvalues for frequencies (w<0 means imaginary).
 ajt FIXME Does not work in LSDALTON. ]
docs=[line=100
(null)]
inbody=[line=-1
(null)]
===========
-----------
CommentScanner: /home/rof/clone/src/openrsp/vib_prop.F90:109
input=[
 reference to molecule, geometry, etc.]
brief=[line=98
 Load Hessian form DALTON.HES, mass-weight, diagonalize
 and sqrt eigenvalues for frequencies (w<0 means imaginary).
 ajt FIXME Does not work in LSDALTON. ]
docs=[line=100
(null)]
inbody=[line=-1
 reference to molecule, geometry, etc. ]
===========
-----------
CommentScanner: /home/rof/clone/src/openrsp/vib_prop.F90:98
input=[


@param [in] mol  reference to molecule, geometry, etc.]
brief=[line=98
 Load Hessian form DALTON.HES, mass-weight, diagonalize
 and sqrt eigenvalues for frequencies (w<0 means imaginary).
 ajt FIXME Does not work in LSDALTON. ]
docs=[line=102
@param [in] mol  reference to molecule, geometry, etc. ]
inbody=[line=-1
(null)]
===========
-----------
CommentScanner: /home/rof/clone/src/openrsp/vib_prop.F90:111
input=[
 number of (cartesian) coordinates]
brief=[line=98
 Load Hessian form DALTON.HES, mass-weight, diagonalize
 and sqrt eigenvalues for frequencies (w<0 means imaginary).
 ajt FIXME Does not work in LSDALTON. ]
docs=[line=102
@param [in] mol  reference to molecule, geometry, etc. ]
inbody=[line=-1
 number of (cartesian) coordinates ]
===========
-----------
CommentScanner: /home/rof/clone/src/openrsp/vib_prop.F90:98
input=[


@param [in] nc  number of (cartesian) coordinates]
brief=[line=98
 Load Hessian form DALTON.HES, mass-weight, diagonalize
 and sqrt eigenvalues for frequencies (w<0 means imaginary).
 ajt FIXME Does not work in LSDALTON. ]
docs=[line=102
@param [in] mol  reference to molecule, geometry, etc. 

@param [in] nc  number of (cartesian) coordinates ]
inbody=[line=-1
(null)]
===========
-----------
CommentScanner: /home/rof/clone/src/openrsp/vib_prop.F90:113
input=[
 number of vibrational normal mode coordinates]
brief=[line=98
 Load Hessian form DALTON.HES, mass-weight, diagonalize
 and sqrt eigenvalues for frequencies (w<0 means imaginary).
 ajt FIXME Does not work in LSDALTON. ]
docs=[line=102
@param [in] mol  reference to molecule, geometry, etc. 

@param [in] nc  number of (cartesian) coordinates ]
inbody=[line=-1
 number of vibrational normal mode coordinates ]
===========
-----------
CommentScanner: /home/rof/clone/src/openrsp/vib_prop.F90:98
input=[


@param [out] nq  number of vibrational normal mode coordinates]
brief=[line=98
 Load Hessian form DALTON.HES, mass-weight, diagonalize
 and sqrt eigenvalues for frequencies (w<0 means imaginary).
 ajt FIXME Does not work in LSDALTON. ]
docs=[line=102
@param [in] mol  reference to molecule, geometry, etc. 

@param [in] nc  number of (cartesian) coordinates 

@param [out] nq  number of vibrational normal mode coordinates ]
inbody=[line=-1
(null)]
===========
-----------
CommentScanner: /home/rof/clone/src/openrsp/vib_prop.F90:115
input=[
 resulting vibrational frequencies]
brief=[line=98
 Load Hessian form DALTON.HES, mass-weight, diagonalize
 and sqrt eigenvalues for frequencies (w<0 means imaginary).
 ajt FIXME Does not work in LSDALTON. ]
docs=[line=102
@param [in] mol  reference to molecule, geometry, etc. 

@param [in] nc  number of (cartesian) coordinates 

@param [out] nq  number of vibrational normal mode coordinates ]
inbody=[line=-1
 resulting vibrational frequencies ]
===========
-----------
CommentScanner: /home/rof/clone/src/openrsp/vib_prop.F90:98
input=[


@param [out] w  resulting vibrational frequencies]
brief=[line=98
 Load Hessian form DALTON.HES, mass-weight, diagonalize
 and sqrt eigenvalues for frequencies (w<0 means imaginary).
 ajt FIXME Does not work in LSDALTON. ]
docs=[line=102
@param [in] mol  reference to molecule, geometry, etc. 

@param [in] nc  number of (cartesian) coordinates 

@param [out] nq  number of vibrational normal mode coordinates 

@param [out] w  resulting vibrational frequencies ]
inbody=[line=-1
(null)]
===========
-----------
CommentScanner: /home/rof/clone/src/openrsp/vib_prop.F90:117
input=[
 resulting mass-weighted normal modes Q(:,:nq)]
brief=[line=98
 Load Hessian form DALTON.HES, mass-weight, diagonalize
 and sqrt eigenvalues for frequencies (w<0 means imaginary).
 ajt FIXME Does not work in LSDALTON. ]
docs=[line=102
@param [in] mol  reference to molecule, geometry, etc. 

@param [in] nc  number of (cartesian) coordinates 

@param [out] nq  number of vibrational normal mode coordinates 

@param [out] w  resulting vibrational frequencies ]
inbody=[line=-1
 resulting mass-weighted normal modes Q(:,:nq) ]
===========
-----------
CommentScanner: /home/rof/clone/src/openrsp/vib_prop.F90:98
input=[


@param [out] q  resulting mass-weighted normal modes Q(:,:nq)]
brief=[line=98
 Load Hessian form DALTON.HES, mass-weight, diagonalize
 and sqrt eigenvalues for frequencies (w<0 means imaginary).
 ajt FIXME Does not work in LSDALTON. ]
docs=[line=102
@param [in] mol  reference to molecule, geometry, etc. 

@param [in] nc  number of (cartesian) coordinates 

@param [out] nq  number of vibrational normal mode coordinates 

@param [out] w  resulting vibrational frequencies 

@param [out] q  resulting mass-weighted normal modes Q(:,:nq) ]
inbody=[line=-1
(null)]
===========
-----------
CommentScanner: /home/rof/clone/src/openrsp/vib_prop.F90:366
input=[
 Print vibrational contributions to polarizabilities]
brief=[line=366
 Print vibrational contributions to polarizabilities ]
docs=[line=366
(null)]
inbody=[line=-1
(null)]
===========
-----------
CommentScanner: /home/rof/clone/src/openrsp/vib_prop.F90:368
input=[
 reference to molecule, geometry, etc., needed by load_vib_modes]
brief=[line=366
 Print vibrational contributions to polarizabilities ]
docs=[line=366
(null)]
inbody=[line=-1
 reference to molecule, geometry, etc., needed by load_vib_modes ]
===========
-----------
CommentScanner: /home/rof/clone/src/openrsp/vib_prop.F90:366
input=[


@param [in] mol  reference to molecule, geometry, etc., needed by load_vib_modes]
brief=[line=366
 Print vibrational contributions to polarizabilities ]
docs=[line=368
@param [in] mol  reference to molecule, geometry, etc., needed by load_vib_modes ]
inbody=[line=-1
(null)]
===========
-----------
CommentScanner: /home/rof/clone/src/openrsp/vib_prop.F90:370
input=[
 frequencies of 4 electric fields]
brief=[line=366
 Print vibrational contributions to polarizabilities ]
docs=[line=368
@param [in] mol  reference to molecule, geometry, etc., needed by load_vib_modes ]
inbody=[line=-1
 frequencies of 4 electric fields ]
===========
-----------
CommentScanner: /home/rof/clone/src/openrsp/vib_prop.F90:366
input=[


@param [in] w  frequencies of 4 electric fields]
brief=[line=366
 Print vibrational contributions to polarizabilities ]
docs=[line=368
@param [in] mol  reference to molecule, geometry, etc., needed by load_vib_modes 

@param [in] w  frequencies of 4 electric fields ]
inbody=[line=-1
(null)]
===========
-----------
CommentScanner: /home/rof/clone/src/openrsp/vib_prop.F90:372
input=[
 dipole moment, used to determine dipole axis]
brief=[line=366
 Print vibrational contributions to polarizabilities ]
docs=[line=368
@param [in] mol  reference to molecule, geometry, etc., needed by load_vib_modes 

@param [in] w  frequencies of 4 electric fields ]
inbody=[line=-1
 dipole moment, used to determine dipole axis ]
===========
-----------
CommentScanner: /home/rof/clone/src/openrsp/vib_prop.F90:366
input=[


@param [in] dip  dipole moment, used to determine dipole axis]
brief=[line=366
 Print vibrational contributions to polarizabilities ]
docs=[line=368
@param [in] mol  reference to molecule, geometry, etc., needed by load_vib_modes 

@param [in] w  frequencies of 4 electric fields 

@param [in] dip  dipole moment, used to determine dipole axis ]
inbody=[line=-1
(null)]
===========
-----------
CommentScanner: /home/rof/clone/src/openrsp/vib_prop.F90:374
input=[
 number of cartesian geometrical coordinates]
brief=[line=366
 Print vibrational contributions to polarizabilities ]
docs=[line=368
@param [in] mol  reference to molecule, geometry, etc., needed by load_vib_modes 

@param [in] w  frequencies of 4 electric fields 

@param [in] dip  dipole moment, used to determine dipole axis ]
inbody=[line=-1
 number of cartesian geometrical coordinates ]
===========
-----------
CommentScanner: /home/rof/clone/src/openrsp/vib_prop.F90:366
input=[


@param [in] nc  number of cartesian geometrical coordinates]
brief=[line=366
 Print vibrational contributions to polarizabilities ]
docs=[line=368
@param [in] mol  reference to molecule, geometry, etc., needed by load_vib_modes 

@param [in] w  frequencies of 4 electric fields 

@param [in] dip  dipole moment, used to determine dipole axis 

@param [in] nc  number of cartesian geometrical coordinates ]
inbody=[line=-1
(null)]
===========
-----------
CommentScanner: /home/rof/clone/src/openrsp/vib_prop.F90:376
input=[
 dipole gradient (up to 4 of them)]
brief=[line=366
 Print vibrational contributions to polarizabilities ]
docs=[line=368
@param [in] mol  reference to molecule, geometry, etc., needed by load_vib_modes 

@param [in] w  frequencies of 4 electric fields 

@param [in] dip  dipole moment, used to determine dipole axis 

@param [in] nc  number of cartesian geometrical coordinates ]
inbody=[line=-1
 dipole gradient (up to 4 of them) ]
===========
-----------
CommentScanner: /home/rof/clone/src/openrsp/vib_prop.F90:366
input=[


@param [in] dipg  dipole gradient (up to 4 of them)]
brief=[line=366
 Print vibrational contributions to polarizabilities ]
docs=[line=368
@param [in] mol  reference to molecule, geometry, etc., needed by load_vib_modes 

@param [in] w  frequencies of 4 electric fields 

@param [in] dip  dipole moment, used to determine dipole axis 

@param [in] nc  number of cartesian geometrical coordinates 

@param [in] dipg  dipole gradient (up to 4 of them) ]
inbody=[line=-1
(null)]
===========
-----------
CommentScanner: /home/rof/clone/src/openrsp/vib_prop.F90:378
input=[
 polarizability gradient (up to 6)]
brief=[line=366
 Print vibrational contributions to polarizabilities ]
docs=[line=368
@param [in] mol  reference to molecule, geometry, etc., needed by load_vib_modes 

@param [in] w  frequencies of 4 electric fields 

@param [in] dip  dipole moment, used to determine dipole axis 

@param [in] nc  number of cartesian geometrical coordinates 

@param [in] dipg  dipole gradient (up to 4 of them) ]
inbody=[line=-1
 polarizability gradient (up to 6) ]
===========
-----------
CommentScanner: /home/rof/clone/src/openrsp/vib_prop.F90:366
input=[


@param [in] polg  polarizability gradient (up to 6)]
brief=[line=366
 Print vibrational contributions to polarizabilities ]
docs=[line=368
@param [in] mol  reference to molecule, geometry, etc., needed by load_vib_modes 

@param [in] w  frequencies of 4 electric fields 

@param [in] dip  dipole moment, used to determine dipole axis 

@param [in] nc  number of cartesian geometrical coordinates 

@param [in] dipg  dipole gradient (up to 4 of them) 

@param [in] polg  polarizability gradient (up to 6) ]
inbody=[line=-1
(null)]
===========
-----------
CommentScanner: /home/rof/clone/src/openrsp/vib_prop.F90:380
input=[
 hyperpolarizability gradient (up to 4)]
brief=[line=366
 Print vibrational contributions to polarizabilities ]
docs=[line=368
@param [in] mol  reference to molecule, geometry, etc., needed by load_vib_modes 

@param [in] w  frequencies of 4 electric fields 

@param [in] dip  dipole moment, used to determine dipole axis 

@param [in] nc  number of cartesian geometrical coordinates 

@param [in] dipg  dipole gradient (up to 4 of them) 

@param [in] polg  polarizability gradient (up to 6) ]
inbody=[line=-1
 hyperpolarizability gradient (up to 4) ]
===========
-----------
CommentScanner: /home/rof/clone/src/openrsp/vib_prop.F90:366
input=[


@param [in] hypg  hyperpolarizability gradient (up to 4)]
brief=[line=366
 Print vibrational contributions to polarizabilities ]
docs=[line=368
@param [in] mol  reference to molecule, geometry, etc., needed by load_vib_modes 

@param [in] w  frequencies of 4 electric fields 

@param [in] dip  dipole moment, used to determine dipole axis 

@param [in] nc  number of cartesian geometrical coordinates 

@param [in] dipg  dipole gradient (up to 4 of them) 

@param [in] polg  polarizability gradient (up to 6) 

@param [in] hypg  hyperpolarizability gradient (up to 4) ]
inbody=[line=-1
(null)]
===========
-----------
CommentScanner: /home/rof/clone/src/openrsp/vib_prop.F90:382
input=[
 printing unit]
brief=[line=366
 Print vibrational contributions to polarizabilities ]
docs=[line=368
@param [in] mol  reference to molecule, geometry, etc., needed by load_vib_modes 

@param [in] w  frequencies of 4 electric fields 

@param [in] dip  dipole moment, used to determine dipole axis 

@param [in] nc  number of cartesian geometrical coordinates 

@param [in] dipg  dipole gradient (up to 4 of them) 

@param [in] polg  polarizability gradient (up to 6) 

@param [in] hypg  hyperpolarizability gradient (up to 4) ]
inbody=[line=-1
 printing unit ]
===========
-----------
CommentScanner: /home/rof/clone/src/openrsp/vib_prop.F90:366
input=[


@param [in] o  printing unit]
brief=[line=366
 Print vibrational contributions to polarizabilities ]
docs=[line=368
@param [in] mol  reference to molecule, geometry, etc., needed by load_vib_modes 

@param [in] w  frequencies of 4 electric fields 

@param [in] dip  dipole moment, used to determine dipole axis 

@param [in] nc  number of cartesian geometrical coordinates 

@param [in] dipg  dipole gradient (up to 4 of them) 

@param [in] polg  polarizability gradient (up to 6) 

@param [in] hypg  hyperpolarizability gradient (up to 4) 

@param [in] o  printing unit ]
inbody=[line=-1
(null)]
===========
-----------
CommentScanner: /home/rof/clone/src/openrsp/vib_prop.F90:617
input=[
 For frequency w=freq calculate polarizability -Eff, G-prime Ebf(w,-w),
 A-tensor -Eqf, pol. gradient Egff, G-prime gradient Egbf(0,w,-w),
 A-tensor gradient Egqf]
brief=[line=617
 For frequency w=freq calculate polarizability -Eff, G-prime Ebf(w,-w),
 A-tensor -Eqf, pol. gradient Egff, G-prime gradient Egbf(0,w,-w),
 A-tensor gradient Egqf ]
docs=[line=619
(null)]
inbody=[line=-1
(null)]
===========
-----------
CommentScanner: /home/rof/clone/src/openrsp/vib_prop.F90:622
input=[
 reference to molecule, solver- and integral settings]
brief=[line=617
 For frequency w=freq calculate polarizability -Eff, G-prime Ebf(w,-w),
 A-tensor -Eqf, pol. gradient Egff, G-prime gradient Egbf(0,w,-w),
 A-tensor gradient Egqf ]
docs=[line=619
(null)]
inbody=[line=-1
 reference to molecule, solver- and integral settings ]
===========
-----------
CommentScanner: /home/rof/clone/src/openrsp/vib_prop.F90:617
input=[


@param [in] mol  reference to molecule, solver- and integral settings]
brief=[line=617
 For frequency w=freq calculate polarizability -Eff, G-prime Ebf(w,-w),
 A-tensor -Eqf, pol. gradient Egff, G-prime gradient Egbf(0,w,-w),
 A-tensor gradient Egqf ]
docs=[line=621
@param [in] mol  reference to molecule, solver- and integral settings ]
inbody=[line=-1
(null)]
===========
-----------
CommentScanner: /home/rof/clone/src/openrsp/vib_prop.F90:624
input=[
 overlap matrix]
brief=[line=617
 For frequency w=freq calculate polarizability -Eff, G-prime Ebf(w,-w),
 A-tensor -Eqf, pol. gradient Egff, G-prime gradient Egbf(0,w,-w),
 A-tensor gradient Egqf ]
docs=[line=621
@param [in] mol  reference to molecule, solver- and integral settings ]
inbody=[line=-1
 overlap matrix ]
===========
-----------
CommentScanner: /home/rof/clone/src/openrsp/vib_prop.F90:617
input=[


@param [in] s  overlap matrix]
brief=[line=617
 For frequency w=freq calculate polarizability -Eff, G-prime Ebf(w,-w),
 A-tensor -Eqf, pol. gradient Egff, G-prime gradient Egbf(0,w,-w),
 A-tensor gradient Egqf ]
docs=[line=621
@param [in] mol  reference to molecule, solver- and integral settings 

@param [in] s  overlap matrix ]
inbody=[line=-1
(null)]
===========
-----------
CommentScanner: /home/rof/clone/src/openrsp/vib_prop.F90:626
input=[
 density matrix]
brief=[line=617
 For frequency w=freq calculate polarizability -Eff, G-prime Ebf(w,-w),
 A-tensor -Eqf, pol. gradient Egff, G-prime gradient Egbf(0,w,-w),
 A-tensor gradient Egqf ]
docs=[line=621
@param [in] mol  reference to molecule, solver- and integral settings 

@param [in] s  overlap matrix ]
inbody=[line=-1
 density matrix ]
===========
-----------
CommentScanner: /home/rof/clone/src/openrsp/vib_prop.F90:617
input=[


@param [in] d  density matrix]
brief=[line=617
 For frequency w=freq calculate polarizability -Eff, G-prime Ebf(w,-w),
 A-tensor -Eqf, pol. gradient Egff, G-prime gradient Egbf(0,w,-w),
 A-tensor gradient Egqf ]
docs=[line=621
@param [in] mol  reference to molecule, solver- and integral settings 

@param [in] s  overlap matrix 

@param [in] d  density matrix ]
inbody=[line=-1
(null)]
===========
-----------
CommentScanner: /home/rof/clone/src/openrsp/vib_prop.F90:628
input=[
 Fock matrix]
brief=[line=617
 For frequency w=freq calculate polarizability -Eff, G-prime Ebf(w,-w),
 A-tensor -Eqf, pol. gradient Egff, G-prime gradient Egbf(0,w,-w),
 A-tensor gradient Egqf ]
docs=[line=621
@param [in] mol  reference to molecule, solver- and integral settings 

@param [in] s  overlap matrix 

@param [in] d  density matrix ]
inbody=[line=-1
 Fock matrix ]
===========
-----------
CommentScanner: /home/rof/clone/src/openrsp/vib_prop.F90:617
input=[


@param [in] f  Fock matrix]
brief=[line=617
 For frequency w=freq calculate polarizability -Eff, G-prime Ebf(w,-w),
 A-tensor -Eqf, pol. gradient Egff, G-prime gradient Egbf(0,w,-w),
 A-tensor gradient Egqf ]
docs=[line=621
@param [in] mol  reference to molecule, solver- and integral settings 

@param [in] s  overlap matrix 

@param [in] d  density matrix 

@param [in] f  Fock matrix ]
inbody=[line=-1
(null)]
===========
-----------
CommentScanner: /home/rof/clone/src/openrsp/vib_prop.F90:630
input=[
 number of geometrical coordinates]
brief=[line=617
 For frequency w=freq calculate polarizability -Eff, G-prime Ebf(w,-w),
 A-tensor -Eqf, pol. gradient Egff, G-prime gradient Egbf(0,w,-w),
 A-tensor gradient Egqf ]
docs=[line=621
@param [in] mol  reference to molecule, solver- and integral settings 

@param [in] s  overlap matrix 

@param [in] d  density matrix 

@param [in] f  Fock matrix ]
inbody=[line=-1
 number of geometrical coordinates ]
===========
-----------
CommentScanner: /home/rof/clone/src/openrsp/vib_prop.F90:617
input=[


@param [in] ng  number of geometrical coordinates]
brief=[line=617
 For frequency w=freq calculate polarizability -Eff, G-prime Ebf(w,-w),
 A-tensor -Eqf, pol. gradient Egff, G-prime gradient Egbf(0,w,-w),
 A-tensor gradient Egqf ]
docs=[line=621
@param [in] mol  reference to molecule, solver- and integral settings 

@param [in] s  overlap matrix 

@param [in] d  density matrix 

@param [in] f  Fock matrix 

@param [in] ng  number of geometrical coordinates ]
inbody=[line=-1
(null)]
===========
-----------
CommentScanner: /home/rof/clone/src/openrsp/vib_prop.F90:632
input=[
 external laser frequency]
brief=[line=617
 For frequency w=freq calculate polarizability -Eff, G-prime Ebf(w,-w),
 A-tensor -Eqf, pol. gradient Egff, G-prime gradient Egbf(0,w,-w),
 A-tensor gradient Egqf ]
docs=[line=621
@param [in] mol  reference to molecule, solver- and integral settings 

@param [in] s  overlap matrix 

@param [in] d  density matrix 

@param [in] f  Fock matrix 

@param [in] ng  number of geometrical coordinates ]
inbody=[line=-1
 external laser frequency ]
===========
-----------
CommentScanner: /home/rof/clone/src/openrsp/vib_prop.F90:617
input=[


@param [in] freq  external laser frequency]
brief=[line=617
 For frequency w=freq calculate polarizability -Eff, G-prime Ebf(w,-w),
 A-tensor -Eqf, pol. gradient Egff, G-prime gradient Egbf(0,w,-w),
 A-tensor gradient Egqf ]
docs=[line=621
@param [in] mol  reference to molecule, solver- and integral settings 

@param [in] s  overlap matrix 

@param [in] d  density matrix 

@param [in] f  Fock matrix 

@param [in] ng  number of geometrical coordinates 

@param [in] freq  external laser frequency ]
inbody=[line=-1
(null)]
===========
-----------
CommentScanner: /home/rof/clone/src/openrsp/vib_prop.F90:634
input=[
 polarizability is returned in Eff, G' in Ebf, A-tensor in Eqf,
 and the respective gradients in Egff, Egbf and Egqf
 ajt FIXME: Sign-name confusion Eff should be -alpha]
brief=[line=617
 For frequency w=freq calculate polarizability -Eff, G-prime Ebf(w,-w),
 A-tensor -Eqf, pol. gradient Egff, G-prime gradient Egbf(0,w,-w),
 A-tensor gradient Egqf ]
docs=[line=621
@param [in] mol  reference to molecule, solver- and integral settings 

@param [in] s  overlap matrix 

@param [in] d  density matrix 

@param [in] f  Fock matrix 

@param [in] ng  number of geometrical coordinates 

@param [in] freq  external laser frequency ]
inbody=[line=-1
 polarizability is returned in Eff, G' in Ebf, A-tensor in Eqf,
 and the respective gradients in Egff, Egbf and Egqf
 ajt FIXME: Sign-name confusion Eff should be -alpha ]
===========
-----------
CommentScanner: /home/rof/clone/src/openrsp/vib_prop.F90:617
input=[


@param [out] eff  polarizability is returned in Eff, G' in Ebf, A-tensor in Eqf,
 and the respective gradients in Egff, Egbf and Egqf
 ajt FIXME: Sign-name confusion Eff should be -alpha]
brief=[line=617
 For frequency w=freq calculate polarizability -Eff, G-prime Ebf(w,-w),
 A-tensor -Eqf, pol. gradient Egff, G-prime gradient Egbf(0,w,-w),
 A-tensor gradient Egqf ]
docs=[line=621
@param [in] mol  reference to molecule, solver- and integral settings 

@param [in] s  overlap matrix 

@param [in] d  density matrix 

@param [in] f  Fock matrix 

@param [in] ng  number of geometrical coordinates 

@param [in] freq  external laser frequency 

@param [out] eff  polarizability is returned in Eff, G' in Ebf, A-tensor in Eqf,
 and the respective gradients in Egff, Egbf and Egqf
 ajt FIXME: Sign-name confusion Eff should be -alpha ]
inbody=[line=-1
(null)]
===========
-----------
CommentScanner: /home/rof/clone/src/openrsp/vib_prop.F90:617
input=[


@param [out] ebf  polarizability is returned in Eff, G' in Ebf, A-tensor in Eqf,
 and the respective gradients in Egff, Egbf and Egqf
 ajt FIXME: Sign-name confusion Eff should be -alpha]
brief=[line=617
 For frequency w=freq calculate polarizability -Eff, G-prime Ebf(w,-w),
 A-tensor -Eqf, pol. gradient Egff, G-prime gradient Egbf(0,w,-w),
 A-tensor gradient Egqf ]
docs=[line=621
@param [in] mol  reference to molecule, solver- and integral settings 

@param [in] s  overlap matrix 

@param [in] d  density matrix 

@param [in] f  Fock matrix 

@param [in] ng  number of geometrical coordinates 

@param [in] freq  external laser frequency 

@param [out] eff  polarizability is returned in Eff, G' in Ebf, A-tensor in Eqf,
 and the respective gradients in Egff, Egbf and Egqf
 ajt FIXME: Sign-name confusion Eff should be -alpha 

@param [out] ebf  polarizability is returned in Eff, G' in Ebf, A-tensor in Eqf,
 and the respective gradients in Egff, Egbf and Egqf
 ajt FIXME: Sign-name confusion Eff should be -alpha ]
inbody=[line=-1
(null)]
===========
-----------
CommentScanner: /home/rof/clone/src/openrsp/vib_prop.F90:617
input=[


@param [out] eqf  polarizability is returned in Eff, G' in Ebf, A-tensor in Eqf,
 and the respective gradients in Egff, Egbf and Egqf
 ajt FIXME: Sign-name confusion Eff should be -alpha]
brief=[line=617
 For frequency w=freq calculate polarizability -Eff, G-prime Ebf(w,-w),
 A-tensor -Eqf, pol. gradient Egff, G-prime gradient Egbf(0,w,-w),
 A-tensor gradient Egqf ]
docs=[line=621
@param [in] mol  reference to molecule, solver- and integral settings 

@param [in] s  overlap matrix 

@param [in] d  density matrix 

@param [in] f  Fock matrix 

@param [in] ng  number of geometrical coordinates 

@param [in] freq  external laser frequency 

@param [out] eff  polarizability is returned in Eff, G' in Ebf, A-tensor in Eqf,
 and the respective gradients in Egff, Egbf and Egqf
 ajt FIXME: Sign-name confusion Eff should be -alpha 

@param [out] ebf  polarizability is returned in Eff, G' in Ebf, A-tensor in Eqf,
 and the respective gradients in Egff, Egbf and Egqf
 ajt FIXME: Sign-name confusion Eff should be -alpha 

@param [out] eqf  polarizability is returned in Eff, G' in Ebf, A-tensor in Eqf,
 and the respective gradients in Egff, Egbf and Egqf
 ajt FIXME: Sign-name confusion Eff should be -alpha ]
inbody=[line=-1
(null)]
===========
-----------
CommentScanner: /home/rof/clone/src/openrsp/vib_prop.F90:617
input=[


@param [out] egff  polarizability is returned in Eff, G' in Ebf, A-tensor in Eqf,
 and the respective gradients in Egff, Egbf and Egqf
 ajt FIXME: Sign-name confusion Eff should be -alpha]
brief=[line=617
 For frequency w=freq calculate polarizability -Eff, G-prime Ebf(w,-w),
 A-tensor -Eqf, pol. gradient Egff, G-prime gradient Egbf(0,w,-w),
 A-tensor gradient Egqf ]
docs=[line=621
@param [in] mol  reference to molecule, solver- and integral settings 

@param [in] s  overlap matrix 

@param [in] d  density matrix 

@param [in] f  Fock matrix 

@param [in] ng  number of geometrical coordinates 

@param [in] freq  external laser frequency 

@param [out] eff  polarizability is returned in Eff, G' in Ebf, A-tensor in Eqf,
 and the respective gradients in Egff, Egbf and Egqf
 ajt FIXME: Sign-name confusion Eff should be -alpha 

@param [out] ebf  polarizability is returned in Eff, G' in Ebf, A-tensor in Eqf,
 and the respective gradients in Egff, Egbf and Egqf
 ajt FIXME: Sign-name confusion Eff should be -alpha 

@param [out] eqf  polarizability is returned in Eff, G' in Ebf, A-tensor in Eqf,
 and the respective gradients in Egff, Egbf and Egqf
 ajt FIXME: Sign-name confusion Eff should be -alpha 

@param [out] egff  polarizability is returned in Eff, G' in Ebf, A-tensor in Eqf,
 and the respective gradients in Egff, Egbf and Egqf
 ajt FIXME: Sign-name confusion Eff should be -alpha ]
inbody=[line=-1
(null)]
===========
-----------
CommentScanner: /home/rof/clone/src/openrsp/vib_prop.F90:617
input=[


@param [out] egbf  polarizability is returned in Eff, G' in Ebf, A-tensor in Eqf,
 and the respective gradients in Egff, Egbf and Egqf
 ajt FIXME: Sign-name confusion Eff should be -alpha]
brief=[line=617
 For frequency w=freq calculate polarizability -Eff, G-prime Ebf(w,-w),
 A-tensor -Eqf, pol. gradient Egff, G-prime gradient Egbf(0,w,-w),
 A-tensor gradient Egqf ]
docs=[line=621
@param [in] mol  reference to molecule, solver- and integral settings 

@param [in] s  overlap matrix 

@param [in] d  density matrix 

@param [in] f  Fock matrix 

@param [in] ng  number of geometrical coordinates 

@param [in] freq  external laser frequency 

@param [out] eff  polarizability is returned in Eff, G' in Ebf, A-tensor in Eqf,
 and the respective gradients in Egff, Egbf and Egqf
 ajt FIXME: Sign-name confusion Eff should be -alpha 

@param [out] ebf  polarizability is returned in Eff, G' in Ebf, A-tensor in Eqf,
 and the respective gradients in Egff, Egbf and Egqf
 ajt FIXME: Sign-name confusion Eff should be -alpha 

@param [out] eqf  polarizability is returned in Eff, G' in Ebf, A-tensor in Eqf,
 and the respective gradients in Egff, Egbf and Egqf
 ajt FIXME: Sign-name confusion Eff should be -alpha 

@param [out] egff  polarizability is returned in Eff, G' in Ebf, A-tensor in Eqf,
 and the respective gradients in Egff, Egbf and Egqf
 ajt FIXME: Sign-name confusion Eff should be -alpha 

@param [out] egbf  polarizability is returned in Eff, G' in Ebf, A-tensor in Eqf,
 and the respective gradients in Egff, Egbf and Egqf
 ajt FIXME: Sign-name confusion Eff should be -alpha ]
inbody=[line=-1
(null)]
===========
-----------
CommentScanner: /home/rof/clone/src/openrsp/vib_prop.F90:617
input=[


@param [out] egqf  polarizability is returned in Eff, G' in Ebf, A-tensor in Eqf,
 and the respective gradients in Egff, Egbf and Egqf
 ajt FIXME: Sign-name confusion Eff should be -alpha]
brief=[line=617
 For frequency w=freq calculate polarizability -Eff, G-prime Ebf(w,-w),
 A-tensor -Eqf, pol. gradient Egff, G-prime gradient Egbf(0,w,-w),
 A-tensor gradient Egqf ]
docs=[line=621
@param [in] mol  reference to molecule, solver- and integral settings 

@param [in] s  overlap matrix 

@param [in] d  density matrix 

@param [in] f  Fock matrix 

@param [in] ng  number of geometrical coordinates 

@param [in] freq  external laser frequency 

@param [out] eff  polarizability is returned in Eff, G' in Ebf, A-tensor in Eqf,
 and the respective gradients in Egff, Egbf and Egqf
 ajt FIXME: Sign-name confusion Eff should be -alpha 

@param [out] ebf  polarizability is returned in Eff, G' in Ebf, A-tensor in Eqf,
 and the respective gradients in Egff, Egbf and Egqf
 ajt FIXME: Sign-name confusion Eff should be -alpha 

@param [out] eqf  polarizability is returned in Eff, G' in Ebf, A-tensor in Eqf,
 and the respective gradients in Egff, Egbf and Egqf
 ajt FIXME: Sign-name confusion Eff should be -alpha 

@param [out] egff  polarizability is returned in Eff, G' in Ebf, A-tensor in Eqf,
 and the respective gradients in Egff, Egbf and Egqf
 ajt FIXME: Sign-name confusion Eff should be -alpha 

@param [out] egbf  polarizability is returned in Eff, G' in Ebf, A-tensor in Eqf,
 and the respective gradients in Egff, Egbf and Egqf
 ajt FIXME: Sign-name confusion Eff should be -alpha 

@param [out] egqf  polarizability is returned in Eff, G' in Ebf, A-tensor in Eqf,
 and the respective gradients in Egff, Egbf and Egqf
 ajt FIXME: Sign-name confusion Eff should be -alpha ]
inbody=[line=-1
(null)]
===========
-----------
CommentScanner: /home/rof/clone/src/openrsp/vib_prop.F90:742
input=[
 For frequency freq (w), calculates polarizability the alpha(-w,w) in Eff,
 polarizability gradient d/dg alpha(-w,w) in Eff, and 2nd hyperpolarizability
 gamma(-w,w,-w,w) in Effff]
brief=[line=742
 For frequency freq (w), calculates polarizability the alpha(-w,w) in Eff,
 polarizability gradient d/dg alpha(-w,w) in Eff, and 2nd hyperpolarizability
 gamma(-w,w,-w,w) in Effff ]
docs=[line=744
(null)]
inbody=[line=-1
(null)]
===========
-----------
CommentScanner: /home/rof/clone/src/openrsp/vib_prop.F90:746
input=[
 reference to molecule, solver- and integral settings]
brief=[line=742
 For frequency freq (w), calculates polarizability the alpha(-w,w) in Eff,
 polarizability gradient d/dg alpha(-w,w) in Eff, and 2nd hyperpolarizability
 gamma(-w,w,-w,w) in Effff ]
docs=[line=744
(null)]
inbody=[line=-1
 reference to molecule, solver- and integral settings ]
===========
-----------
CommentScanner: /home/rof/clone/src/openrsp/vib_prop.F90:742
input=[


@param [in] mol  reference to molecule, solver- and integral settings]
brief=[line=742
 For frequency freq (w), calculates polarizability the alpha(-w,w) in Eff,
 polarizability gradient d/dg alpha(-w,w) in Eff, and 2nd hyperpolarizability
 gamma(-w,w,-w,w) in Effff ]
docs=[line=746
@param [in] mol  reference to molecule, solver- and integral settings ]
inbody=[line=-1
(null)]
===========
-----------
CommentScanner: /home/rof/clone/src/openrsp/vib_prop.F90:748
input=[
 overlap matrix]
brief=[line=742
 For frequency freq (w), calculates polarizability the alpha(-w,w) in Eff,
 polarizability gradient d/dg alpha(-w,w) in Eff, and 2nd hyperpolarizability
 gamma(-w,w,-w,w) in Effff ]
docs=[line=746
@param [in] mol  reference to molecule, solver- and integral settings ]
inbody=[line=-1
 overlap matrix ]
===========
-----------
CommentScanner: /home/rof/clone/src/openrsp/vib_prop.F90:742
input=[


@param [in] s  overlap matrix]
brief=[line=742
 For frequency freq (w), calculates polarizability the alpha(-w,w) in Eff,
 polarizability gradient d/dg alpha(-w,w) in Eff, and 2nd hyperpolarizability
 gamma(-w,w,-w,w) in Effff ]
docs=[line=746
@param [in] mol  reference to molecule, solver- and integral settings 

@param [in] s  overlap matrix ]
inbody=[line=-1
(null)]
===========
-----------
CommentScanner: /home/rof/clone/src/openrsp/vib_prop.F90:750
input=[
 density matrix]
brief=[line=742
 For frequency freq (w), calculates polarizability the alpha(-w,w) in Eff,
 polarizability gradient d/dg alpha(-w,w) in Eff, and 2nd hyperpolarizability
 gamma(-w,w,-w,w) in Effff ]
docs=[line=746
@param [in] mol  reference to molecule, solver- and integral settings 

@param [in] s  overlap matrix ]
inbody=[line=-1
 density matrix ]
===========
-----------
CommentScanner: /home/rof/clone/src/openrsp/vib_prop.F90:742
input=[


@param [in] d  density matrix]
brief=[line=742
 For frequency freq (w), calculates polarizability the alpha(-w,w) in Eff,
 polarizability gradient d/dg alpha(-w,w) in Eff, and 2nd hyperpolarizability
 gamma(-w,w,-w,w) in Effff ]
docs=[line=746
@param [in] mol  reference to molecule, solver- and integral settings 

@param [in] s  overlap matrix 

@param [in] d  density matrix ]
inbody=[line=-1
(null)]
===========
-----------
CommentScanner: /home/rof/clone/src/openrsp/vib_prop.F90:752
input=[
 Fock matrix]
brief=[line=742
 For frequency freq (w), calculates polarizability the alpha(-w,w) in Eff,
 polarizability gradient d/dg alpha(-w,w) in Eff, and 2nd hyperpolarizability
 gamma(-w,w,-w,w) in Effff ]
docs=[line=746
@param [in] mol  reference to molecule, solver- and integral settings 

@param [in] s  overlap matrix 

@param [in] d  density matrix ]
inbody=[line=-1
 Fock matrix ]
===========
-----------
CommentScanner: /home/rof/clone/src/openrsp/vib_prop.F90:742
input=[


@param [in] f  Fock matrix]
brief=[line=742
 For frequency freq (w), calculates polarizability the alpha(-w,w) in Eff,
 polarizability gradient d/dg alpha(-w,w) in Eff, and 2nd hyperpolarizability
 gamma(-w,w,-w,w) in Effff ]
docs=[line=746
@param [in] mol  reference to molecule, solver- and integral settings 

@param [in] s  overlap matrix 

@param [in] d  density matrix 

@param [in] f  Fock matrix ]
inbody=[line=-1
(null)]
===========
-----------
CommentScanner: /home/rof/clone/src/openrsp/vib_prop.F90:754
input=[
 number of geometrical coordinates]
brief=[line=742
 For frequency freq (w), calculates polarizability the alpha(-w,w) in Eff,
 polarizability gradient d/dg alpha(-w,w) in Eff, and 2nd hyperpolarizability
 gamma(-w,w,-w,w) in Effff ]
docs=[line=746
@param [in] mol  reference to molecule, solver- and integral settings 

@param [in] s  overlap matrix 

@param [in] d  density matrix 

@param [in] f  Fock matrix ]
inbody=[line=-1
 number of geometrical coordinates ]
===========
-----------
CommentScanner: /home/rof/clone/src/openrsp/vib_prop.F90:742
input=[


@param [in] ng  number of geometrical coordinates]
brief=[line=742
 For frequency freq (w), calculates polarizability the alpha(-w,w) in Eff,
 polarizability gradient d/dg alpha(-w,w) in Eff, and 2nd hyperpolarizability
 gamma(-w,w,-w,w) in Effff ]
docs=[line=746
@param [in] mol  reference to molecule, solver- and integral settings 

@param [in] s  overlap matrix 

@param [in] d  density matrix 

@param [in] f  Fock matrix 

@param [in] ng  number of geometrical coordinates ]
inbody=[line=-1
(null)]
===========
-----------
CommentScanner: /home/rof/clone/src/openrsp/vib_prop.F90:756
input=[
 external laser frequency]
brief=[line=742
 For frequency freq (w), calculates polarizability the alpha(-w,w) in Eff,
 polarizability gradient d/dg alpha(-w,w) in Eff, and 2nd hyperpolarizability
 gamma(-w,w,-w,w) in Effff ]
docs=[line=746
@param [in] mol  reference to molecule, solver- and integral settings 

@param [in] s  overlap matrix 

@param [in] d  density matrix 

@param [in] f  Fock matrix 

@param [in] ng  number of geometrical coordinates ]
inbody=[line=-1
 external laser frequency ]
===========
-----------
CommentScanner: /home/rof/clone/src/openrsp/vib_prop.F90:742
input=[


@param [in] freq  external laser frequency]
brief=[line=742
 For frequency freq (w), calculates polarizability the alpha(-w,w) in Eff,
 polarizability gradient d/dg alpha(-w,w) in Eff, and 2nd hyperpolarizability
 gamma(-w,w,-w,w) in Effff ]
docs=[line=746
@param [in] mol  reference to molecule, solver- and integral settings 

@param [in] s  overlap matrix 

@param [in] d  density matrix 

@param [in] f  Fock matrix 

@param [in] ng  number of geometrical coordinates 

@param [in] freq  external laser frequency ]
inbody=[line=-1
(null)]
===========
-----------
CommentScanner: /home/rof/clone/src/openrsp/vib_prop.F90:758
input=[
 dipole moment returned in Ef, polarizability in in Eff
 2nd hyperpolarizability in Effff and polarizability gradient in Egff
 ajt FIXME: Sign-name confusion Ef should be -dipmom]
brief=[line=742
 For frequency freq (w), calculates polarizability the alpha(-w,w) in Eff,
 polarizability gradient d/dg alpha(-w,w) in Eff, and 2nd hyperpolarizability
 gamma(-w,w,-w,w) in Effff ]
docs=[line=746
@param [in] mol  reference to molecule, solver- and integral settings 

@param [in] s  overlap matrix 

@param [in] d  density matrix 

@param [in] f  Fock matrix 

@param [in] ng  number of geometrical coordinates 

@param [in] freq  external laser frequency ]
inbody=[line=-1
 dipole moment returned in Ef, polarizability in in Eff
 2nd hyperpolarizability in Effff and polarizability gradient in Egff
 ajt FIXME: Sign-name confusion Ef should be -dipmom ]
===========
-----------
CommentScanner: /home/rof/clone/src/openrsp/vib_prop.F90:742
input=[


@param [out] ef  dipole moment returned in Ef, polarizability in in Eff
 2nd hyperpolarizability in Effff and polarizability gradient in Egff
 ajt FIXME: Sign-name confusion Ef should be -dipmom]
brief=[line=742
 For frequency freq (w), calculates polarizability the alpha(-w,w) in Eff,
 polarizability gradient d/dg alpha(-w,w) in Eff, and 2nd hyperpolarizability
 gamma(-w,w,-w,w) in Effff ]
docs=[line=746
@param [in] mol  reference to molecule, solver- and integral settings 

@param [in] s  overlap matrix 

@param [in] d  density matrix 

@param [in] f  Fock matrix 

@param [in] ng  number of geometrical coordinates 

@param [in] freq  external laser frequency 

@param [out] ef  dipole moment returned in Ef, polarizability in in Eff
 2nd hyperpolarizability in Effff and polarizability gradient in Egff
 ajt FIXME: Sign-name confusion Ef should be -dipmom ]
inbody=[line=-1
(null)]
===========
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CommentScanner: /home/rof/clone/src/openrsp/vib_prop.F90:742
input=[


@param [out] eff  dipole moment returned in Ef, polarizability in in Eff
 2nd hyperpolarizability in Effff and polarizability gradient in Egff
 ajt FIXME: Sign-name confusion Ef should be -dipmom]
brief=[line=742
 For frequency freq (w), calculates polarizability the alpha(-w,w) in Eff,
 polarizability gradient d/dg alpha(-w,w) in Eff, and 2nd hyperpolarizability
 gamma(-w,w,-w,w) in Effff ]
docs=[line=746
@param [in] mol  reference to molecule, solver- and integral settings 

@param [in] s  overlap matrix 

@param [in] d  density matrix 

@param [in] f  Fock matrix 

@param [in] ng  number of geometrical coordinates 

@param [in] freq  external laser frequency 

@param [out] ef  dipole moment returned in Ef, polarizability in in Eff
 2nd hyperpolarizability in Effff and polarizability gradient in Egff
 ajt FIXME: Sign-name confusion Ef should be -dipmom 

@param [out] eff  dipole moment returned in Ef, polarizability in in Eff
 2nd hyperpolarizability in Effff and polarizability gradient in Egff
 ajt FIXME: Sign-name confusion Ef should be -dipmom ]
inbody=[line=-1
(null)]
===========
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CommentScanner: /home/rof/clone/src/openrsp/vib_prop.F90:742
input=[


@param [out] effff  dipole moment returned in Ef, polarizability in in Eff
 2nd hyperpolarizability in Effff and polarizability gradient in Egff
 ajt FIXME: Sign-name confusion Ef should be -dipmom]
brief=[line=742
 For frequency freq (w), calculates polarizability the alpha(-w,w) in Eff,
 polarizability gradient d/dg alpha(-w,w) in Eff, and 2nd hyperpolarizability
 gamma(-w,w,-w,w) in Effff ]
docs=[line=746
@param [in] mol  reference to molecule, solver- and integral settings 

@param [in] s  overlap matrix 

@param [in] d  density matrix 

@param [in] f  Fock matrix 

@param [in] ng  number of geometrical coordinates 

@param [in] freq  external laser frequency 

@param [out] ef  dipole moment returned in Ef, polarizability in in Eff
 2nd hyperpolarizability in Effff and polarizability gradient in Egff
 ajt FIXME: Sign-name confusion Ef should be -dipmom 

@param [out] eff  dipole moment returned in Ef, polarizability in in Eff
 2nd hyperpolarizability in Effff and polarizability gradient in Egff
 ajt FIXME: Sign-name confusion Ef should be -dipmom 

@param [out] effff  dipole moment returned in Ef, polarizability in in Eff
 2nd hyperpolarizability in Effff and polarizability gradient in Egff
 ajt FIXME: Sign-name confusion Ef should be -dipmom ]
inbody=[line=-1
(null)]
===========
-----------
CommentScanner: /home/rof/clone/src/openrsp/vib_prop.F90:742
input=[


@param [out] egff  dipole moment returned in Ef, polarizability in in Eff
 2nd hyperpolarizability in Effff and polarizability gradient in Egff
 ajt FIXME: Sign-name confusion Ef should be -dipmom]
brief=[line=742
 For frequency freq (w), calculates polarizability the alpha(-w,w) in Eff,
 polarizability gradient d/dg alpha(-w,w) in Eff, and 2nd hyperpolarizability
 gamma(-w,w,-w,w) in Effff ]
docs=[line=746
@param [in] mol  reference to molecule, solver- and integral settings 

@param [in] s  overlap matrix 

@param [in] d  density matrix 

@param [in] f  Fock matrix 

@param [in] ng  number of geometrical coordinates 

@param [in] freq  external laser frequency 

@param [out] ef  dipole moment returned in Ef, polarizability in in Eff
 2nd hyperpolarizability in Effff and polarizability gradient in Egff
 ajt FIXME: Sign-name confusion Ef should be -dipmom 

@param [out] eff  dipole moment returned in Ef, polarizability in in Eff
 2nd hyperpolarizability in Effff and polarizability gradient in Egff
 ajt FIXME: Sign-name confusion Ef should be -dipmom 

@param [out] effff  dipole moment returned in Ef, polarizability in in Eff
 2nd hyperpolarizability in Effff and polarizability gradient in Egff
 ajt FIXME: Sign-name confusion Ef should be -dipmom 

@param [out] egff  dipole moment returned in Ef, polarizability in in Eff
 2nd hyperpolarizability in Effff and polarizability gradient in Egff
 ajt FIXME: Sign-name confusion Ef should be -dipmom ]
inbody=[line=-1
(null)]
===========
-----------
CommentScanner: /home/rof/clone/src/openrsp/vib_prop.F90:870
input=[
 reference to molecule, solver- and integral settings]
brief=[line=758
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docs=[line=758
(null)]
inbody=[line=-1
 reference to molecule, solver- and integral settings ]
===========
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CommentScanner: /home/rof/clone/src/openrsp/vib_prop.F90:758
input=[


@param [in] mol  reference to molecule, solver- and integral settings]
brief=[line=758
(null)]
docs=[line=760
@param [in] mol  reference to molecule, solver- and integral settings ]
inbody=[line=-1
(null)]
===========
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CommentScanner: /home/rof/clone/src/openrsp/vib_prop.F90:872
input=[
 overlap matrix]
brief=[line=758
(null)]
docs=[line=760
@param [in] mol  reference to molecule, solver- and integral settings ]
inbody=[line=-1
 overlap matrix ]
===========
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CommentScanner: /home/rof/clone/src/openrsp/vib_prop.F90:758
input=[


@param [in] s  overlap matrix]
brief=[line=758
(null)]
docs=[line=760
@param [in] mol  reference to molecule, solver- and integral settings@param [in] s  overlap matrix ]
inbody=[line=-1
(null)]
===========
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CommentScanner: /home/rof/clone/src/openrsp/vib_prop.F90:874
input=[
 density matrix]
brief=[line=758
(null)]
docs=[line=760
@param [in] mol  reference to molecule, solver- and integral settings@param [in] s  overlap matrix ]
inbody=[line=-1
 density matrix ]
===========
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CommentScanner: /home/rof/clone/src/openrsp/vib_prop.F90:758
input=[


@param [in] d  density matrix]
brief=[line=758
(null)]
docs=[line=760
@param [in] mol  reference to molecule, solver- and integral settings@param [in] s  overlap matrix@param [in] d  density matrix ]
inbody=[line=-1
(null)]
===========
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CommentScanner: /home/rof/clone/src/openrsp/vib_prop.F90:876
input=[
 Fock matrix]
brief=[line=758
(null)]
docs=[line=760
@param [in] mol  reference to molecule, solver- and integral settings@param [in] s  overlap matrix@param [in] d  density matrix ]
inbody=[line=-1
 Fock matrix ]
===========
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CommentScanner: /home/rof/clone/src/openrsp/vib_prop.F90:758
input=[


@param [in] f  Fock matrix]
brief=[line=758
(null)]
docs=[line=760
@param [in] mol  reference to molecule, solver- and integral settings@param [in] s  overlap matrix@param [in] d  density matrix@param [in] f  Fock matrix ]
inbody=[line=-1
(null)]
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CommentScanner: /home/rof/clone/src/openrsp/vib_prop.F90:878
input=[
 number of geometrical coordinates]
brief=[line=758
(null)]
docs=[line=760
@param [in] mol  reference to molecule, solver- and integral settings@param [in] s  overlap matrix@param [in] d  density matrix@param [in] f  Fock matrix ]
inbody=[line=-1
 number of geometrical coordinates ]
===========
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CommentScanner: /home/rof/clone/src/openrsp/vib_prop.F90:758
input=[


@param [in] ng  number of geometrical coordinates]
brief=[line=758
(null)]
docs=[line=760
@param [in] mol  reference to molecule, solver- and integral settings@param [in] s  overlap matrix@param [in] d  density matrix@param [in] f  Fock matrix@param [in] ng  number of geometrical coordinates ]
inbody=[line=-1
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===========
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CommentScanner: /home/rof/clone/src/openrsp/vib_prop.F90:880
input=[
 external laser frequency]
brief=[line=758
(null)]
docs=[line=760
@param [in] mol  reference to molecule, solver- and integral settings@param [in] s  overlap matrix@param [in] d  density matrix@param [in] f  Fock matrix@param [in] ng  number of geometrical coordinates ]
inbody=[line=-1
 external laser frequency ]
===========
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CommentScanner: /home/rof/clone/src/openrsp/vib_prop.F90:758
input=[


@param [in] freq  external laser frequency]
brief=[line=758
(null)]
docs=[line=760
@param [in] mol  reference to molecule, solver- and integral settings@param [in] s  overlap matrix@param [in] d  density matrix@param [in] f  Fock matrix@param [in] ng  number of geometrical coordinates@param [in] freq  external laser frequency ]
inbody=[line=-1
(null)]
===========
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CommentScanner: /home/rof/clone/src/openrsp/vib_prop.F90:882
input=[
 dipole moment returned in dip, polarizability in in Eff
 hyperpolarizability in Efff, dipole gradient in Egf,
 polarizability gradient in Egff.
 ajt FIXME: Sign-name confusion Ef should be -dipmom]
brief=[line=758
(null)]
docs=[line=760
@param [in] mol  reference to molecule, solver- and integral settings@param [in] s  overlap matrix@param [in] d  density matrix@param [in] f  Fock matrix@param [in] ng  number of geometrical coordinates@param [in] freq  external laser frequency ]
inbody=[line=-1
 dipole moment returned in dip, polarizability in in Eff
 hyperpolarizability in Efff, dipole gradient in Egf,
 polarizability gradient in Egff.
 ajt FIXME: Sign-name confusion Ef should be -dipmom ]
===========
-----------
CommentScanner: /home/rof/clone/src/openrsp/vib_prop.F90:758
input=[


@param [out] dip  dipole moment returned in dip, polarizability in in Eff
 hyperpolarizability in Efff, dipole gradient in Egf,
 polarizability gradient in Egff.
 ajt FIXME: Sign-name confusion Ef should be -dipmom]
brief=[line=758
(null)]
docs=[line=760
@param [in] mol  reference to molecule, solver- and integral settings@param [in] s  overlap matrix@param [in] d  density matrix@param [in] f  Fock matrix@param [in] ng  number of geometrical coordinates@param [in] freq  external laser frequency@param [out] dip  dipole moment returned in dip, polarizability in in Eff
 hyperpolarizability in Efff, dipole gradient in Egf,
 polarizability gradient in Egff.
 ajt FIXME: Sign-name confusion Ef should be -dipmom ]
inbody=[line=-1
(null)]
===========
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CommentScanner: /home/rof/clone/src/openrsp/vib_prop.F90:758
input=[


@param [out] eff  dipole moment returned in dip, polarizability in in Eff
 hyperpolarizability in Efff, dipole gradient in Egf,
 polarizability gradient in Egff.
 ajt FIXME: Sign-name confusion Ef should be -dipmom]
brief=[line=758
(null)]
docs=[line=760
@param [in] mol  reference to molecule, solver- and integral settings@param [in] s  overlap matrix@param [in] d  density matrix@param [in] f  Fock matrix@param [in] ng  number of geometrical coordinates@param [in] freq  external laser frequency@param [out] dip  dipole moment returned in dip, polarizability in in Eff
 hyperpolarizability in Efff, dipole gradient in Egf,
 polarizability gradient in Egff.
 ajt FIXME: Sign-name confusion Ef should be -dipmom@param [out] eff  dipole moment returned in dip, polarizability in in Eff
 hyperpolarizability in Efff, dipole gradient in Egf,
 polarizability gradient in Egff.
 ajt FIXME: Sign-name confusion Ef should be -dipmom ]
inbody=[line=-1
(null)]
===========
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CommentScanner: /home/rof/clone/src/openrsp/vib_prop.F90:758
input=[


@param [out] efff  dipole moment returned in dip, polarizability in in Eff
 hyperpolarizability in Efff, dipole gradient in Egf,
 polarizability gradient in Egff.
 ajt FIXME: Sign-name confusion Ef should be -dipmom]
brief=[line=758
(null)]
docs=[line=760
@param [in] mol  reference to molecule, solver- and integral settings@param [in] s  overlap matrix@param [in] d  density matrix@param [in] f  Fock matrix@param [in] ng  number of geometrical coordinates@param [in] freq  external laser frequency@param [out] dip  dipole moment returned in dip, polarizability in in Eff
 hyperpolarizability in Efff, dipole gradient in Egf,
 polarizability gradient in Egff.
 ajt FIXME: Sign-name confusion Ef should be -dipmom@param [out] eff  dipole moment returned in dip, polarizability in in Eff
 hyperpolarizability in Efff, dipole gradient in Egf,
 polarizability gradient in Egff.
 ajt FIXME: Sign-name confusion Ef should be -dipmom@param [out] efff  dipole moment returned in dip, polarizability in in Eff
 hyperpolarizability in Efff, dipole gradient in Egf,
 polarizability gradient in Egff.
 ajt FIXME: Sign-name confusion Ef should be -dipmom ]
inbody=[line=-1
(null)]
===========
-----------
CommentScanner: /home/rof/clone/src/openrsp/vib_prop.F90:758
input=[


@param [out] egf  dipole moment returned in dip, polarizability in in Eff
 hyperpolarizability in Efff, dipole gradient in Egf,
 polarizability gradient in Egff.
 ajt FIXME: Sign-name confusion Ef should be -dipmom]
brief=[line=758
(null)]
docs=[line=760
@param [in] mol  reference to molecule, solver- and integral settings@param [in] s  overlap matrix@param [in] d  density matrix@param [in] f  Fock matrix@param [in] ng  number of geometrical coordinates@param [in] freq  external laser frequency@param [out] dip  dipole moment returned in dip, polarizability in in Eff
 hyperpolarizability in Efff, dipole gradient in Egf,
 polarizability gradient in Egff.
 ajt FIXME: Sign-name confusion Ef should be -dipmom@param [out] eff  dipole moment returned in dip, polarizability in in Eff
 hyperpolarizability in Efff, dipole gradient in Egf,
 polarizability gradient in Egff.
 ajt FIXME: Sign-name confusion Ef should be -dipmom@param [out] efff  dipole moment returned in dip, polarizability in in Eff
 hyperpolarizability in Efff, dipole gradient in Egf,
 polarizability gradient in Egff.
 ajt FIXME: Sign-name confusion Ef should be -dipmom@param [out] egf  dipole moment returned in dip, polarizability in in Eff
 hyperpolarizability in Efff, dipole gradient in Egf,
 polarizability gradient in Egff.
 ajt FIXME: Sign-name confusion Ef should be -dipmom ]
inbody=[line=-1
(null)]
===========
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CommentScanner: /home/rof/clone/src/openrsp/vib_prop.F90:758
input=[


@param [out] egff  dipole moment returned in dip, polarizability in in Eff
 hyperpolarizability in Efff, dipole gradient in Egf,
 polarizability gradient in Egff.
 ajt FIXME: Sign-name confusion Ef should be -dipmom]
brief=[line=758
(null)]
docs=[line=760
@param [in] mol  reference to molecule, solver- and integral settings@param [in] s  overlap matrix@param [in] d  density matrix@param [in] f  Fock matrix@param [in] ng  number of geometrical coordinates@param [in] freq  external laser frequency@param [out] dip  dipole moment returned in dip, polarizability in in Eff
 hyperpolarizability in Efff, dipole gradient in Egf,
 polarizability gradient in Egff.
 ajt FIXME: Sign-name confusion Ef should be -dipmom@param [out] eff  dipole moment returned in dip, polarizability in in Eff
 hyperpolarizability in Efff, dipole gradient in Egf,
 polarizability gradient in Egff.
 ajt FIXME: Sign-name confusion Ef should be -dipmom@param [out] efff  dipole moment returned in dip, polarizability in in Eff
 hyperpolarizability in Efff, dipole gradient in Egf,
 polarizability gradient in Egff.
 ajt FIXME: Sign-name confusion Ef should be -dipmom@param [out] egf  dipole moment returned in dip, polarizability in in Eff
 hyperpolarizability in Efff, dipole gradient in Egf,
 polarizability gradient in Egff.
 ajt FIXME: Sign-name confusion Ef should be -dipmom@param [out] egff  dipole moment returned in dip, polarizability in in Eff
 hyperpolarizability in Efff, dipole gradient in Egf,
 polarizability gradient in Egff.
 ajt FIXME: Sign-name confusion Ef should be -dipmom ]
inbody=[line=-1
(null)]
===========
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CommentScanner: /home/rof/clone/src/openrsp/vib_prop.F90:1192
input=[
 reference to molecule, solver- and integral settings]
brief=[line=-1
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inbody=[line=-1
 reference to molecule, solver- and integral settings ]
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CommentScanner: /home/rof/clone/src/openrsp/vib_prop.F90:-1
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@param [in] mol  reference to molecule, solver- and integral settings]
brief=[line=-1
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@param [in] mol  reference to molecule, solver- and integral settings ]
inbody=[line=-1
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===========
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CommentScanner: /home/rof/clone/src/openrsp/vib_prop.F90:1194
input=[
 overlap matrix]
brief=[line=-1
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docs=[line=1
@param [in] mol  reference to molecule, solver- and integral settings ]
inbody=[line=-1
 overlap matrix ]
===========
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CommentScanner: /home/rof/clone/src/openrsp/vib_prop.F90:-1
input=[


@param [in] s  overlap matrix]
brief=[line=-1
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docs=[line=1
@param [in] mol  reference to molecule, solver- and integral settings@param [in] s  overlap matrix ]
inbody=[line=-1
(null)]
===========
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CommentScanner: /home/rof/clone/src/openrsp/vib_prop.F90:1196
input=[
 density matrix]
brief=[line=-1
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docs=[line=1
@param [in] mol  reference to molecule, solver- and integral settings@param [in] s  overlap matrix ]
inbody=[line=-1
 density matrix ]
===========
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CommentScanner: /home/rof/clone/src/openrsp/vib_prop.F90:-1
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@param [in] d  density matrix]
brief=[line=-1
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@param [in] mol  reference to molecule, solver- and integral settings@param [in] s  overlap matrix@param [in] d  density matrix ]
inbody=[line=-1
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CommentScanner: /home/rof/clone/src/openrsp/vib_prop.F90:1198
input=[
 Fock matrix]
brief=[line=-1
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docs=[line=1
@param [in] mol  reference to molecule, solver- and integral settings@param [in] s  overlap matrix@param [in] d  density matrix ]
inbody=[line=-1
 Fock matrix ]
===========
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CommentScanner: /home/rof/clone/src/openrsp/vib_prop.F90:-1
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@param [in] f  Fock matrix]
brief=[line=-1
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@param [in] mol  reference to molecule, solver- and integral settings@param [in] s  overlap matrix@param [in] d  density matrix@param [in] f  Fock matrix ]
inbody=[line=-1
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CommentScanner: /home/rof/clone/src/openrsp/vib_prop.F90:1200
input=[
 number of geometrical coordinates]
brief=[line=-1
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docs=[line=1
@param [in] mol  reference to molecule, solver- and integral settings@param [in] s  overlap matrix@param [in] d  density matrix@param [in] f  Fock matrix ]
inbody=[line=-1
 number of geometrical coordinates ]
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CommentScanner: /home/rof/clone/src/openrsp/vib_prop.F90:-1
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@param [in] ng  number of geometrical coordinates]
brief=[line=-1
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docs=[line=1
@param [in] mol  reference to molecule, solver- and integral settings@param [in] s  overlap matrix@param [in] d  density matrix@param [in] f  Fock matrix@param [in] ng  number of geometrical coordinates ]
inbody=[line=-1
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CommentScanner: /home/rof/clone/src/openrsp/vib_prop.F90:1202
input=[
 external laser frequencies]
brief=[line=-1
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@param [in] mol  reference to molecule, solver- and integral settings@param [in] s  overlap matrix@param [in] d  density matrix@param [in] f  Fock matrix@param [in] ng  number of geometrical coordinates ]
inbody=[line=-1
 external laser frequencies ]
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CommentScanner: /home/rof/clone/src/openrsp/vib_prop.F90:-1
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@param [in] freq  external laser frequencies]
brief=[line=-1
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docs=[line=1
@param [in] mol  reference to molecule, solver- and integral settings@param [in] s  overlap matrix@param [in] d  density matrix@param [in] f  Fock matrix@param [in] ng  number of geometrical coordinates@param [in] freq  external laser frequencies ]
inbody=[line=-1
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===========
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CommentScanner: /home/rof/clone/src/openrsp/vib_prop.F90:1204
input=[
 dipole moment returned in dip, polarizability in in Eff
 2nd hyperpolarizability in Effff, 4 dipole gradients in Egf,
 6 polarizability gradients in Egff. and 4 hyperpolarizability
 gradients in Egfff
 ajt FIXME: Sign-name confusion Ef should be -dipmom]
brief=[line=-1
(null)]
docs=[line=1
@param [in] mol  reference to molecule, solver- and integral settings@param [in] s  overlap matrix@param [in] d  density matrix@param [in] f  Fock matrix@param [in] ng  number of geometrical coordinates@param [in] freq  external laser frequencies ]
inbody=[line=-1
 dipole moment returned in dip, polarizability in in Eff
 2nd hyperpolarizability in Effff, 4 dipole gradients in Egf,
 6 polarizability gradients in Egff. and 4 hyperpolarizability
 gradients in Egfff
 ajt FIXME: Sign-name confusion Ef should be -dipmom ]
===========
-----------
CommentScanner: /home/rof/clone/src/openrsp/vib_prop.F90:-1
input=[


@param [out] dip  dipole moment returned in dip, polarizability in in Eff
 2nd hyperpolarizability in Effff, 4 dipole gradients in Egf,
 6 polarizability gradients in Egff. and 4 hyperpolarizability
 gradients in Egfff
 ajt FIXME: Sign-name confusion Ef should be -dipmom]
brief=[line=-1
(null)]
docs=[line=1
@param [in] mol  reference to molecule, solver- and integral settings@param [in] s  overlap matrix@param [in] d  density matrix@param [in] f  Fock matrix@param [in] ng  number of geometrical coordinates@param [in] freq  external laser frequencies@param [out] dip  dipole moment returned in dip, polarizability in in Eff
 2nd hyperpolarizability in Effff, 4 dipole gradients in Egf,
 6 polarizability gradients in Egff. and 4 hyperpolarizability
 gradients in Egfff
 ajt FIXME: Sign-name confusion Ef should be -dipmom ]
inbody=[line=-1
(null)]
===========
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CommentScanner: /home/rof/clone/src/openrsp/vib_prop.F90:-1
input=[


@param [out] effff  dipole moment returned in dip, polarizability in in Eff
 2nd hyperpolarizability in Effff, 4 dipole gradients in Egf,
 6 polarizability gradients in Egff. and 4 hyperpolarizability
 gradients in Egfff
 ajt FIXME: Sign-name confusion Ef should be -dipmom]
brief=[line=-1
(null)]
docs=[line=1
@param [in] mol  reference to molecule, solver- and integral settings@param [in] s  overlap matrix@param [in] d  density matrix@param [in] f  Fock matrix@param [in] ng  number of geometrical coordinates@param [in] freq  external laser frequencies@param [out] dip  dipole moment returned in dip, polarizability in in Eff
 2nd hyperpolarizability in Effff, 4 dipole gradients in Egf,
 6 polarizability gradients in Egff. and 4 hyperpolarizability
 gradients in Egfff
 ajt FIXME: Sign-name confusion Ef should be -dipmom@param [out] effff  dipole moment returned in dip, polarizability in in Eff
 2nd hyperpolarizability in Effff, 4 dipole gradients in Egf,
 6 polarizability gradients in Egff. and 4 hyperpolarizability
 gradients in Egfff
 ajt FIXME: Sign-name confusion Ef should be -dipmom ]
inbody=[line=-1
(null)]
===========
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CommentScanner: /home/rof/clone/src/openrsp/vib_prop.F90:-1
input=[


@param [out] egf  dipole moment returned in dip, polarizability in in Eff
 2nd hyperpolarizability in Effff, 4 dipole gradients in Egf,
 6 polarizability gradients in Egff. and 4 hyperpolarizability
 gradients in Egfff
 ajt FIXME: Sign-name confusion Ef should be -dipmom]
brief=[line=-1
(null)]
docs=[line=1
@param [in] mol  reference to molecule, solver- and integral settings@param [in] s  overlap matrix@param [in] d  density matrix@param [in] f  Fock matrix@param [in] ng  number of geometrical coordinates@param [in] freq  external laser frequencies@param [out] dip  dipole moment returned in dip, polarizability in in Eff
 2nd hyperpolarizability in Effff, 4 dipole gradients in Egf,
 6 polarizability gradients in Egff. and 4 hyperpolarizability
 gradients in Egfff
 ajt FIXME: Sign-name confusion Ef should be -dipmom@param [out] effff  dipole moment returned in dip, polarizability in in Eff
 2nd hyperpolarizability in Effff, 4 dipole gradients in Egf,
 6 polarizability gradients in Egff. and 4 hyperpolarizability
 gradients in Egfff
 ajt FIXME: Sign-name confusion Ef should be -dipmom@param [out] egf  dipole moment returned in dip, polarizability in in Eff
 2nd hyperpolarizability in Effff, 4 dipole gradients in Egf,
 6 polarizability gradients in Egff. and 4 hyperpolarizability
 gradients in Egfff
 ajt FIXME: Sign-name confusion Ef should be -dipmom ]
inbody=[line=-1
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===========
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-----------
CommentScanner: /home/rof/clone/src/qcorr/qcorr_main.F90:89
input=[
 sort numbers from 1 ... x in reference strings such that we do not miss anything in linear symmetry (reordered spinors wrt mj)]
brief=[line=-1
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docs=[line=-1
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inbody=[line=-1
 sort numbers from 1 ... x in reference strings such that we do not miss anything in linear symmetry (reordered spinors wrt mj) ]
===========
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CommentScanner: /home/rof/clone/src/qcorr/qcorr_main.F90:101
input=[
 write sorted strings]
brief=[line=-1
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docs=[line=-1
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inbody=[line=-1
 sort numbers from 1 ... x in reference strings such that we do not miss anything in linear symmetry (reordered spinors wrt mj) 

 write sorted strings ]
===========
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CommentScanner: /home/rof/clone/src/qcorr/qcorr_main.F90:247
input=[
 MC/HF wave function]
brief=[line=-1
(null)]
docs=[line=-1
(null)]
inbody=[line=-1
 sort numbers from 1 ... x in reference strings such that we do not miss anything in linear symmetry (reordered spinors wrt mj) 

 write sorted strings 

 MC/HF wave function ]
===========
-----------
CommentScanner: /home/rof/clone/src/qcorr/qcorr_main.F90:417
input=[
 temporary hack for CAS core orbitals in MRCI, for example orbitals that were not part of the CAS reference]
brief=[line=247
(null)]
docs=[line=247
(null)]
inbody=[line=-1
 temporary hack for CAS core orbitals in MRCI, for example orbitals that were not part of the CAS reference ]
===========
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CommentScanner: /home/rof/clone/src/qcorr/qcorr_main.F90:518
input=[
 sort numbers from 1 ... x such that we do not miss anything in linear symmetry (reordered spinors wrt mj)]
brief=[line=247
(null)]
docs=[line=247
(null)]
inbody=[line=-1
 temporary hack for CAS core orbitals in MRCI, for example orbitals that were not part of the CAS reference 

 sort numbers from 1 ... x such that we do not miss anything in linear symmetry (reordered spinors wrt mj) ]
===========
-----------
CommentScanner: /home/rof/clone/src/qcorr/qcorr_main.F90:531
input=[
 write sorted strings]
brief=[line=247
(null)]
docs=[line=247
(null)]
inbody=[line=-1
 temporary hack for CAS core orbitals in MRCI, for example orbitals that were not part of the CAS reference 

 sort numbers from 1 ... x such that we do not miss anything in linear symmetry (reordered spinors wrt mj) 

 write sorted strings ]
===========
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