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mirror of https://github.com/QuantumPackage/qp2.git synced 2024-11-12 16:33:37 +01:00
qp2/src/dft_one_e/e_xc_general.irp.f

66 lines
1.4 KiB
Fortran

BEGIN_PROVIDER [double precision, energy_x, (N_states)]
implicit none
BEGIN_DOC
! correlation energies general providers.
END_DOC
BEGIN_SHELL [ /usr/bin/env python3 ]
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
energy_x = (1.d0 - HF_exchange ) * energy_x_%s"""%(prefix, 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, energy_c, (N_states)]
implicit none
BEGIN_DOC
! correlation and exchange energies general providers.
END_DOC
BEGIN_SHELL [ /usr/bin/env python3 ]
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
energy_c = energy_c_%s"""%(prefix, 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