mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-11-07 22:53:52 +01:00
229 lines
7.7 KiB
Fortran
229 lines
7.7 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 = ( 1.d0 - HF_exchange ) * potential_x_alpha_ao_%s
|
|
potential_x_beta_ao = ( 1.d0 - HF_exchange ) * 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
|
|
|