mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-06-19 11:42:23 +02:00
8b22e38c9c
* 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
229 lines
7.6 KiB
Fortran
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
|
|
|