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mirror of https://github.com/QuantumPackage/qp2.git synced 2024-11-06 05:23:37 +01:00
qp2/src/dft_one_e/pot_general.irp.f
Anthony Scemama 8b22e38c9c
Develop (#15)
* fixed laplacian of aos

* corrected the laplacians of aos

* added dft_one_e

* added new feature for new dft functionals

* changed the configure to add new functionals

* changed the configure

* added dft_one_e/README.rst

* added README.rst in new_functionals

* added source/programmers_guide/new_ks.rst

* Thesis Yann

* Added gmp installation in configure

* improved qp_e_conv_fci

* Doc

* Typos

* Added variance_max

* Fixed completion in qp_create

* modif TODO

* fixed DFT potential for n_states gt 1

* improved pot pbe

* trying to improve sr PBE

* fixed potential pbe

* fixed the vxc smashed for pbe sr and normal

* Comments in selection

* bug fixed by peter

* Fixed bug with zero beta electrons

* Update README.rst

* Update e_xc_new_func.irp.f

* Update links.rst

* Update quickstart.rst

* Update quickstart.rst

* updated cipsi

* Fixed energies of non-expected s2 (#9)

* Moved diag_algorithm in Davdison

* Add print_ci_vector in tools (#11)

* Fixed energies of non-expected s2

* Moved diag_algorithm in Davdison

* Fixed travis

* Added print_ci_vector

* Documentation

* Cleaned qp_set_mo_class.ml

* Removed Core in taskserver

* Merge develop-toto and manus (#12)

* Fixed energies of non-expected s2

* Moved diag_algorithm in Davdison

* Fixed travis

* Added print_ci_vector

* Documentation

* Cleaned qp_set_mo_class.ml

* Removed Core in taskserver

* Frozen core for heavy atoms

* Improved molden module

* In sync with manus

* Fixed some of the documentation errors

* Develop toto (#13)

* Fixed energies of non-expected s2

* Moved diag_algorithm in Davdison

* Fixed travis

* Added print_ci_vector

* Documentation

* Cleaned qp_set_mo_class.ml

* Removed Core in taskserver

* Frozen core for heavy atoms

* Improved molden module

* In sync with manus

* Fixed some of the documentation errors

* Develop manus (#14)

* modified printing for rpt2

* Comment

* Fixed plugins

* Scripting for functionals

* Documentation

* Develop (#10)

* fixed laplacian of aos

* corrected the laplacians of aos

* added dft_one_e

* added new feature for new dft functionals

* changed the configure to add new functionals

* changed the configure

* added dft_one_e/README.rst

* added README.rst in new_functionals

* added source/programmers_guide/new_ks.rst

* Thesis Yann

* Added gmp installation in configure

* improved qp_e_conv_fci

* Doc

* Typos

* Added variance_max

* Fixed completion in qp_create

* modif TODO

* fixed DFT potential for n_states gt 1

* improved pot pbe

* trying to improve sr PBE

* fixed potential pbe

* fixed the vxc smashed for pbe sr and normal

* Comments in selection

* bug fixed by peter

* Fixed bug with zero beta electrons

* Update README.rst

* Update e_xc_new_func.irp.f

* Update links.rst

* Update quickstart.rst

* Update quickstart.rst

* updated cipsi

* Fixed energies of non-expected s2 (#9)

* Moved diag_algorithm in Davdison

* some modifs

* modified gfortran_debug.cfg

* fixed automatization of functionals

* modified e_xc_general.irp.f

* minor modifs in ref_bitmask.irp.f

* modifying functionals

* rs_ks_scf and ks_scf compiles with the automatic handling of functionals

* removed prints

* fixed configure

* fixed the new functionals

* Merge toto

* modified automatic functionals

* Changed python into python2

* from_xyz suppressed

* Cleaning repo

* Update README.md

* Update README.md

* Contributors

* Update GITHUB.md

* bibtex
2019-03-07 16:29:06 +01:00

229 lines
7.6 KiB
Fortran

BEGIN_PROVIDER [double precision, potential_x_alpha_ao,(ao_num,ao_num,N_states)]
&BEGIN_PROVIDER [double precision, potential_x_beta_ao ,(ao_num,ao_num,N_states)]
implicit none
BEGIN_DOC
! general providers for the alpha/beta exchange potentials on the AO basis
END_DOC
BEGIN_SHELL [ /usr/bin/env python2 ]
import os
import glob
from qp_path import QP_SRC
funcdir=QP_SRC+'/functionals/'
os.chdir(funcdir)
functionals = map(lambda x : x.replace(".irp.f",""), glob.glob("*.irp.f"))
prefix = ""
for f in functionals:
print """
%sif (trim(exchange_functional) == '%s') then
potential_x_alpha_ao = potential_x_alpha_ao_%s
potential_x_beta_ao = potential_x_beta_ao_%s"""%(prefix, f, f, f)
prefix = "else "
print """
else
print*, 'exchange functional required does not exist ...'
print*,'exchange_functional ',exchange_functional
stop"""
print "endif"
END_SHELL
END_PROVIDER
BEGIN_PROVIDER [double precision, potential_c_alpha_ao,(ao_num,ao_num,N_states)]
&BEGIN_PROVIDER [double precision, potential_c_beta_ao,(ao_num,ao_num,N_states)]
implicit none
BEGIN_DOC
! general providers for the alpha/beta correlation potentials on the AO basis
END_DOC
BEGIN_SHELL [ /usr/bin/env python2 ]
import os
import glob
from qp_path import QP_SRC
funcdir=QP_SRC+'/functionals/'
os.chdir(funcdir)
functionals = map(lambda x : x.replace(".irp.f",""), glob.glob("*.irp.f"))
prefix = ""
for f in functionals:
print """
%sif (trim(correlation_functional) == '%s') then
potential_c_alpha_ao = potential_c_alpha_ao_%s
potential_c_beta_ao = potential_c_beta_ao_%s"""%(prefix, f, f, f)
prefix = "else "
print """
else
print*, 'Correlation functional required does not exist ...'
print*,'correlation_functional ',correlation_functional
stop"""
print "endif"
END_SHELL
END_PROVIDER
BEGIN_PROVIDER [double precision, potential_x_alpha_mo,(mo_num,mo_num,N_states)]
&BEGIN_PROVIDER [double precision, potential_x_beta_mo ,(mo_num,mo_num,N_states)]
implicit none
BEGIN_DOC
! general providers for the alpha/beta exchange potentials on the MO basis
END_DOC
integer :: istate
do istate = 1, N_states
call ao_to_mo( &
potential_x_alpha_ao(1,1,istate), &
size(potential_x_alpha_ao,1), &
potential_x_alpha_mo(1,1,istate), &
size(potential_x_alpha_mo,1) &
)
call ao_to_mo( &
potential_x_beta_ao(1,1,istate), &
size(potential_x_beta_ao,1), &
potential_x_beta_mo(1,1,istate), &
size(potential_x_beta_mo,1) &
)
enddo
END_PROVIDER
BEGIN_PROVIDER [double precision, potential_c_alpha_mo,(mo_num,mo_num,N_states)]
&BEGIN_PROVIDER [double precision, potential_c_beta_mo, (mo_num,mo_num,N_states)]
implicit none
BEGIN_DOC
! general providers for the alpha/beta correlation potentials on the MO basis
END_DOC
integer :: istate
do istate = 1, N_states
call ao_to_mo( &
potential_c_alpha_ao(1,1,istate), &
size(potential_c_alpha_ao,1), &
potential_c_alpha_mo(1,1,istate), &
size(potential_c_alpha_mo,1) &
)
call ao_to_mo( &
potential_c_beta_ao(1,1,istate), &
size(potential_c_beta_ao,1), &
potential_c_beta_mo(1,1,istate), &
size(potential_c_beta_mo,1) &
)
enddo
END_PROVIDER
BEGIN_PROVIDER [double precision, Trace_v_xc, (N_states)]
&BEGIN_PROVIDER [double precision, Trace_v_H, (N_states)]
&BEGIN_PROVIDER [double precision, Trace_v_Hxc, (N_states)]
implicit none
integer :: i,j,istate
double precision :: dm
BEGIN_DOC
! Trace_v_xc = \sum_{i,j} (rho_{ij}_\alpha v^{xc}_{ij}^\alpha + rho_{ij}_\beta v^{xc}_{ij}^\beta)
! Trace_v_Hxc = \sum_{i,j} v^{H}_{ij} (rho_{ij}_\alpha + rho_{ij}_\beta)
! Trace_v_Hxc = \sum_{i,j} rho_{ij} v^{Hxc}_{ij}
END_DOC
do istate = 1, N_states
Trace_v_xc(istate) = 0.d0
Trace_v_H(istate) = 0.d0
do i = 1, mo_num
do j = 1, mo_num
Trace_v_xc(istate) += (potential_x_alpha_mo(j,i,istate) + potential_c_alpha_mo(j,i,istate)) * one_e_dm_mo_alpha_for_dft(j,i,istate)
Trace_v_xc(istate) += (potential_x_beta_mo(j,i,istate) + potential_c_beta_mo(j,i,istate) ) * one_e_dm_mo_beta_for_dft(j,i,istate)
dm = one_e_dm_mo_alpha_for_dft(j,i,istate) + one_e_dm_mo_beta_for_dft(j,i,istate)
Trace_v_H(istate) += dm * short_range_Hartree_operator(j,i,istate)
enddo
enddo
Trace_v_Hxc(istate) = Trace_v_xc(istate) + Trace_v_H(istate)
enddo
END_PROVIDER
BEGIN_PROVIDER [double precision, Trace_v_xc_new, (N_states)]
implicit none
integer :: i,j,istate
double precision :: dm
BEGIN_DOC
! Trace_v_xc = \sum_{i,j} (rho_{ij}_\alpha v^{xc}_{ij}^\alpha + rho_{ij}_\beta v^{xc}_{ij}^\beta)
END_DOC
do istate = 1, N_states
Trace_v_xc_new(istate) = 0.d0
do i = 1, mo_num
do j = 1, mo_num
Trace_v_xc_new(istate) += (potential_xc_alpha_mo(j,i,istate) ) * one_e_dm_mo_alpha_for_dft(j,i,istate)
Trace_v_xc_new(istate) += (potential_xc_beta_mo(j,i,istate) ) * one_e_dm_mo_beta_for_dft(j,i,istate)
enddo
enddo
enddo
END_PROVIDER
BEGIN_PROVIDER [double precision, potential_xc_alpha_mo,(mo_num,mo_num,N_states)]
&BEGIN_PROVIDER [double precision, potential_xc_beta_mo,(mo_num,mo_num,N_states)]
implicit none
integer :: istate
do istate = 1, N_states
call ao_to_mo( &
potential_xc_alpha_ao(1,1,istate), &
size(potential_xc_alpha_ao,1), &
potential_xc_alpha_mo(1,1,istate), &
size(potential_xc_alpha_mo,1) &
)
call ao_to_mo( &
potential_xc_beta_ao(1,1,istate), &
size(potential_xc_beta_ao,1), &
potential_xc_beta_mo(1,1,istate), &
size(potential_xc_beta_mo,1) &
)
enddo
END_PROVIDER
BEGIN_PROVIDER [double precision, potential_xc_alpha_ao,(ao_num,ao_num,N_states)]
&BEGIN_PROVIDER [double precision, potential_xc_beta_ao,(ao_num,ao_num,N_states)]
implicit none
BEGIN_DOC
! general providers for the alpha/beta exchange/correlation potentials on the AO basis
END_DOC
BEGIN_SHELL [ /usr/bin/env python2 ]
import os
import glob
from qp_path import QP_SRC
funcdir=QP_SRC+'/functionals/'
os.chdir(funcdir)
functionals = map(lambda x : x.replace(".irp.f",""), glob.glob("*.irp.f"))
prefix = ""
for f in functionals:
print """
%sif (trim(exchange_functional) == '%s') then
potential_xc_alpha_ao = potential_xc_alpha_ao_%s
potential_xc_beta_ao = potential_xc_beta_ao_%s"""%(prefix, f, f, f)
prefix = "else "
print """
else
print*, 'exchange functional required does not exist ...'
print*,'exchange_functional ',exchange_functional
stop"""
print "endif"
END_SHELL
END_PROVIDER