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)]
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&BEGIN_PROVIDER [double precision, potential_x_beta_ao ,(ao_num,ao_num,N_states)]
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implicit none
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BEGIN_DOC
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! general providers for the alpha/beta exchange potentials on the AO basis
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END_DOC
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BEGIN_SHELL [ /usr/bin/env python3 ]
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import os
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import glob
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from qp_path import QP_SRC
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funcdir=QP_SRC+'/functionals/'
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os.chdir(funcdir)
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functionals = map(lambda x : x.replace(".irp.f",""), glob.glob("*.irp.f"))
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prefix = ""
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for f in functionals:
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print("""
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%sif (trim(exchange_functional) == '%s') then
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potential_x_alpha_ao = ( 1.d0 - HF_exchange ) * potential_x_alpha_ao_%s
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potential_x_beta_ao = ( 1.d0 - HF_exchange ) * potential_x_beta_ao_%s"""%(prefix, f, f, f) )
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prefix = "else "
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print("""
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else
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print*, 'exchange functional required does not exist ...'
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print*,'exchange_functional ',exchange_functional
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stop""")
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print("endif")
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END_SHELL
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END_PROVIDER
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BEGIN_PROVIDER [double precision, potential_c_alpha_ao,(ao_num,ao_num,N_states)]
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&BEGIN_PROVIDER [double precision, potential_c_beta_ao,(ao_num,ao_num,N_states)]
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implicit none
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BEGIN_DOC
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! general providers for the alpha/beta correlation potentials on the AO basis
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END_DOC
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BEGIN_SHELL [ /usr/bin/env python3 ]
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import os
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import glob
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from qp_path import QP_SRC
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funcdir=QP_SRC+'/functionals/'
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os.chdir(funcdir)
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functionals = map(lambda x : x.replace(".irp.f",""), glob.glob("*.irp.f"))
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prefix = ""
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for f in functionals:
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print("""
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%sif (trim(correlation_functional) == '%s') then
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potential_c_alpha_ao = potential_c_alpha_ao_%s
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potential_c_beta_ao = potential_c_beta_ao_%s"""%(prefix, f, f, f) )
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prefix = "else "
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print("""
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else
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print*, 'Correlation functional required does not exist ...'
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print*,'correlation_functional ',correlation_functional
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stop""" )
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print("endif")
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END_SHELL
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END_PROVIDER
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BEGIN_PROVIDER [double precision, potential_x_alpha_mo,(mo_num,mo_num,N_states)]
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&BEGIN_PROVIDER [double precision, potential_x_beta_mo ,(mo_num,mo_num,N_states)]
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implicit none
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BEGIN_DOC
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! general providers for the alpha/beta exchange potentials on the MO basis
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END_DOC
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integer :: istate
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do istate = 1, N_states
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call ao_to_mo( &
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potential_x_alpha_ao(1,1,istate), &
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size(potential_x_alpha_ao,1), &
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potential_x_alpha_mo(1,1,istate), &
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size(potential_x_alpha_mo,1) &
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)
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call ao_to_mo( &
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potential_x_beta_ao(1,1,istate), &
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size(potential_x_beta_ao,1), &
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potential_x_beta_mo(1,1,istate), &
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size(potential_x_beta_mo,1) &
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)
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enddo
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END_PROVIDER
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BEGIN_PROVIDER [double precision, potential_c_alpha_mo,(mo_num,mo_num,N_states)]
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&BEGIN_PROVIDER [double precision, potential_c_beta_mo, (mo_num,mo_num,N_states)]
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implicit none
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BEGIN_DOC
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! general providers for the alpha/beta correlation potentials on the MO basis
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END_DOC
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integer :: istate
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do istate = 1, N_states
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call ao_to_mo( &
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potential_c_alpha_ao(1,1,istate), &
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size(potential_c_alpha_ao,1), &
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potential_c_alpha_mo(1,1,istate), &
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size(potential_c_alpha_mo,1) &
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)
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call ao_to_mo( &
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potential_c_beta_ao(1,1,istate), &
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size(potential_c_beta_ao,1), &
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potential_c_beta_mo(1,1,istate), &
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size(potential_c_beta_mo,1) &
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)
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enddo
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END_PROVIDER
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BEGIN_PROVIDER [double precision, Trace_v_xc, (N_states)]
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&BEGIN_PROVIDER [double precision, Trace_v_H, (N_states)]
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&BEGIN_PROVIDER [double precision, Trace_v_Hxc, (N_states)]
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implicit none
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integer :: i,j,istate
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double precision :: dm
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BEGIN_DOC
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! Trace_v_xc = \sum_{i,j} (rho_{ij}_\alpha v^{xc}_{ij}^\alpha + rho_{ij}_\beta v^{xc}_{ij}^\beta)
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! Trace_v_Hxc = \sum_{i,j} v^{H}_{ij} (rho_{ij}_\alpha + rho_{ij}_\beta)
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! Trace_v_Hxc = \sum_{i,j} rho_{ij} v^{Hxc}_{ij}
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END_DOC
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do istate = 1, N_states
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Trace_v_xc(istate) = 0.d0
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Trace_v_H(istate) = 0.d0
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do i = 1, mo_num
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do j = 1, mo_num
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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)
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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)
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dm = one_e_dm_mo_alpha_for_dft(j,i,istate) + one_e_dm_mo_beta_for_dft(j,i,istate)
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Trace_v_H(istate) += dm * short_range_Hartree_operator(j,i,istate)
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enddo
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enddo
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Trace_v_Hxc(istate) = Trace_v_xc(istate) + Trace_v_H(istate)
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enddo
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END_PROVIDER
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BEGIN_PROVIDER [double precision, Trace_v_xc_new, (N_states)]
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implicit none
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integer :: i,j,istate
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double precision :: dm
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BEGIN_DOC
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! Trace_v_xc = \sum_{i,j} (rho_{ij}_\alpha v^{xc}_{ij}^\alpha + rho_{ij}_\beta v^{xc}_{ij}^\beta)
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END_DOC
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do istate = 1, N_states
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Trace_v_xc_new(istate) = 0.d0
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do i = 1, mo_num
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do j = 1, mo_num
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Trace_v_xc_new(istate) += (potential_xc_alpha_mo(j,i,istate) ) * one_e_dm_mo_alpha_for_dft(j,i,istate)
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Trace_v_xc_new(istate) += (potential_xc_beta_mo(j,i,istate) ) * one_e_dm_mo_beta_for_dft(j,i,istate)
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enddo
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enddo
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enddo
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END_PROVIDER
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BEGIN_PROVIDER [double precision, potential_xc_alpha_mo,(mo_num,mo_num,N_states)]
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&BEGIN_PROVIDER [double precision, potential_xc_beta_mo,(mo_num,mo_num,N_states)]
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implicit none
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integer :: istate
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do istate = 1, N_states
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call ao_to_mo( &
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potential_xc_alpha_ao(1,1,istate), &
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size(potential_xc_alpha_ao,1), &
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potential_xc_alpha_mo(1,1,istate), &
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size(potential_xc_alpha_mo,1) &
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)
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call ao_to_mo( &
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potential_xc_beta_ao(1,1,istate), &
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size(potential_xc_beta_ao,1), &
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potential_xc_beta_mo(1,1,istate), &
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size(potential_xc_beta_mo,1) &
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)
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enddo
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END_PROVIDER
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BEGIN_PROVIDER [double precision, potential_xc_alpha_ao,(ao_num,ao_num,N_states)]
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&BEGIN_PROVIDER [double precision, potential_xc_beta_ao,(ao_num,ao_num,N_states)]
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implicit none
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BEGIN_DOC
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! general providers for the alpha/beta exchange/correlation potentials on the AO basis
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END_DOC
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BEGIN_SHELL [ /usr/bin/env python3 ]
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import os
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import glob
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from qp_path import QP_SRC
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funcdir=QP_SRC+'/functionals/'
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os.chdir(funcdir)
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functionals = map(lambda x : x.replace(".irp.f",""), glob.glob("*.irp.f"))
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prefix = ""
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for f in functionals:
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print("""
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%sif (trim(exchange_functional) == '%s') then
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potential_xc_alpha_ao = potential_xc_alpha_ao_%s
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potential_xc_beta_ao = potential_xc_beta_ao_%s"""%(prefix, f, f, f) )
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prefix = "else "
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print("""
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else
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print*, 'exchange functional required does not exist ...'
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print*,'exchange_functional ',exchange_functional
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stop""")
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print("endif")
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END_SHELL
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END_PROVIDER
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