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https://github.com/LCPQ/quantum_package
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110 lines
2.9 KiB
Fortran
110 lines
2.9 KiB
Fortran
BEGIN_PROVIDER [ logical, write_mo_integrals ]
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implicit none
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BEGIN_DOC
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! If true, write MO integrals in EZFIO
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END_DOC
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logical :: has
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PROVIDE ezfio_filename
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call ezfio_has_bielec_integrals_write_mo_integrals(has)
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if (has) then
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call ezfio_get_bielec_integrals_write_mo_integrals(write_mo_integrals)
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else
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write_mo_integrals = .False.
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call ezfio_set_bielec_integrals_write_mo_integrals(write_mo_integrals)
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endif
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END_PROVIDER
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BEGIN_PROVIDER [ logical, write_ao_integrals ]
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implicit none
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BEGIN_DOC
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! If true, write AO integrals in EZFIO
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END_DOC
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logical :: has
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PROVIDE ezfio_filename
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call ezfio_has_bielec_integrals_write_ao_integrals(has)
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if (has) then
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call ezfio_get_bielec_integrals_write_ao_integrals(write_ao_integrals)
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else
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write_ao_integrals = .False.
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call ezfio_set_bielec_integrals_write_ao_integrals(write_ao_integrals)
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endif
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END_PROVIDER
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BEGIN_PROVIDER [ logical, read_mo_integrals ]
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implicit none
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BEGIN_DOC
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! If true, read MO integrals in EZFIO
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END_DOC
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logical :: has
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PROVIDE ezfio_filename
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call ezfio_has_bielec_integrals_read_mo_integrals(has)
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if (has) then
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call ezfio_get_bielec_integrals_read_mo_integrals(read_mo_integrals)
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else
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read_mo_integrals = .False.
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call ezfio_set_bielec_integrals_read_mo_integrals(read_mo_integrals)
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endif
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END_PROVIDER
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BEGIN_PROVIDER [ logical, read_ao_integrals ]
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implicit none
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BEGIN_DOC
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! If true, read AO integrals in EZFIO
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END_DOC
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logical :: has
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PROVIDE ezfio_filename
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call ezfio_has_bielec_integrals_read_ao_integrals(has)
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if (has) then
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call ezfio_get_bielec_integrals_read_ao_integrals(read_ao_integrals)
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else
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read_ao_integrals = .False.
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call ezfio_set_bielec_integrals_read_ao_integrals(read_ao_integrals)
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endif
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, ao_integrals_threshold ]
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implicit none
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BEGIN_DOC
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! If <pq|rs> < ao_integrals_threshold, <pq|rs> = 0
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END_DOC
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logical :: has
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PROVIDE ezfio_filename
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call ezfio_has_bielec_integrals_threshold_ao(has)
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if (has) then
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call ezfio_get_bielec_integrals_threshold_ao(ao_integrals_threshold)
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else
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ao_integrals_threshold = 1.d-15
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call ezfio_set_bielec_integrals_threshold_ao(ao_integrals_threshold)
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endif
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, mo_integrals_threshold ]
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implicit none
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BEGIN_DOC
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! If <ij|kl> < mo_integrals_threshold, <ij|kl> = 0
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END_DOC
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logical :: has
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PROVIDE ezfio_filename
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call ezfio_has_bielec_integrals_threshold_mo(has)
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if (has) then
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call ezfio_get_bielec_integrals_threshold_mo(mo_integrals_threshold)
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else
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mo_integrals_threshold = 1.d-11
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call ezfio_set_bielec_integrals_threshold_mo(mo_integrals_threshold)
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endif
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END_PROVIDER
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