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66 lines
1.4 KiB
Fortran
66 lines
1.4 KiB
Fortran
BEGIN_PROVIDER [double precision, energy_x, (N_states)]
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implicit none
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BEGIN_DOC
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! correlation energies general providers.
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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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energy_x = (1.d0 - HF_exchange ) * energy_x_%s"""%(prefix, 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, energy_c, (N_states)]
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implicit none
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BEGIN_DOC
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! correlation and exchange energies general providers.
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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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energy_c = energy_c_%s"""%(prefix, 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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