2014-04-17 23:50:51 +02:00
|
|
|
BEGIN_PROVIDER [ logical, write_mo_integrals ]
|
|
|
|
|
implicit none
|
|
|
|
|
BEGIN_DOC
|
|
|
|
|
! If true, write MO integrals in EZFIO
|
|
|
|
|
END_DOC
|
|
|
|
|
|
|
|
|
|
logical :: has
|
|
|
|
|
PROVIDE ezfio_filename
|
|
|
|
|
call ezfio_has_bielec_integrals_write_mo_integrals(has)
|
|
|
|
|
if (has) then
|
|
|
|
|
call ezfio_get_bielec_integrals_write_mo_integrals(write_mo_integrals)
|
|
|
|
|
else
|
|
|
|
|
write_mo_integrals = .False.
|
|
|
|
|
endif
|
|
|
|
|
|
|
|
|
|
END_PROVIDER
|
|
|
|
|
|
|
|
|
|
BEGIN_PROVIDER [ logical, write_ao_integrals ]
|
|
|
|
|
implicit none
|
|
|
|
|
BEGIN_DOC
|
|
|
|
|
! If true, write AO integrals in EZFIO
|
|
|
|
|
END_DOC
|
|
|
|
|
|
|
|
|
|
logical :: has
|
|
|
|
|
PROVIDE ezfio_filename
|
|
|
|
|
call ezfio_has_bielec_integrals_write_ao_integrals(has)
|
|
|
|
|
if (has) then
|
|
|
|
|
call ezfio_get_bielec_integrals_write_ao_integrals(write_ao_integrals)
|
|
|
|
|
else
|
|
|
|
|
write_ao_integrals = .False.
|
|
|
|
|
endif
|
|
|
|
|
|
|
|
|
|
END_PROVIDER
|
|
|
|
|
|
|
|
|
|
BEGIN_PROVIDER [ logical, read_mo_integrals ]
|
|
|
|
|
implicit none
|
|
|
|
|
BEGIN_DOC
|
|
|
|
|
! If true, read MO integrals in EZFIO
|
|
|
|
|
END_DOC
|
|
|
|
|
|
|
|
|
|
logical :: has
|
|
|
|
|
PROVIDE ezfio_filename
|
|
|
|
|
call ezfio_has_bielec_integrals_read_mo_integrals(has)
|
|
|
|
|
if (has) then
|
|
|
|
|
call ezfio_get_bielec_integrals_read_mo_integrals(read_mo_integrals)
|
|
|
|
|
else
|
|
|
|
|
read_mo_integrals = .False.
|
|
|
|
|
endif
|
|
|
|
|
|
|
|
|
|
END_PROVIDER
|
|
|
|
|
|
|
|
|
|
BEGIN_PROVIDER [ logical, read_ao_integrals ]
|
|
|
|
|
implicit none
|
|
|
|
|
BEGIN_DOC
|
|
|
|
|
! If true, read AO integrals in EZFIO
|
|
|
|
|
END_DOC
|
|
|
|
|
|
|
|
|
|
logical :: has
|
|
|
|
|
PROVIDE ezfio_filename
|
|
|
|
|
call ezfio_has_bielec_integrals_read_ao_integrals(has)
|
|
|
|
|
if (has) then
|
|
|
|
|
call ezfio_get_bielec_integrals_read_ao_integrals(read_ao_integrals)
|
|
|
|
|
else
|
|
|
|
|
read_ao_integrals = .False.
|
|
|
|
|
endif
|
|
|
|
|
|
|
|
|
|
END_PROVIDER
|
|
|
|
|
|
|
|
|
|
BEGIN_PROVIDER [ double precision, ao_integrals_threshold ]
|
|
|
|
|
implicit none
|
|
|
|
|
BEGIN_DOC
|
|
|
|
|
! If <pq|rs> < ao_integrals_threshold, <pq|rs> = 0
|
|
|
|
|
END_DOC
|
|
|
|
|
|
|
|
|
|
logical :: has
|
|
|
|
|
PROVIDE ezfio_filename
|
|
|
|
|
call ezfio_has_bielec_integrals_threshold_ao(has)
|
|
|
|
|
if (has) then
|
|
|
|
|
call ezfio_get_bielec_integrals_threshold_ao(ao_integrals_threshold)
|
|
|
|
|
else
|
2014-06-07 22:07:50 +02:00
|
|
|
ao_integrals_threshold = 1.d-12
|
2014-04-17 23:50:51 +02:00
|
|
|
endif
|
|
|
|
|
|
|
|
|
|
END_PROVIDER
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
BEGIN_PROVIDER [ double precision, mo_integrals_threshold ]
|
|
|
|
|
implicit none
|
|
|
|
|
BEGIN_DOC
|
|
|
|
|
! If <ij|kl> < mo_integrals_threshold, <ij|kl> = 0
|
|
|
|
|
END_DOC
|
|
|
|
|
|
|
|
|
|
logical :: has
|
|
|
|
|
PROVIDE ezfio_filename
|
|
|
|
|
call ezfio_has_bielec_integrals_threshold_mo(has)
|
|
|
|
|
if (has) then
|
|
|
|
|
call ezfio_get_bielec_integrals_threshold_mo(mo_integrals_threshold)
|
|
|
|
|
else
|
|
|
|
|
mo_integrals_threshold = 1.d-11
|
|
|
|
|
endif
|
|
|
|
|
|
|
|
|
|
END_PROVIDER
|
|
|
|
|
|
2014-04-25 23:55:54 +02:00
|
|
|
|
|
|
|
|
BEGIN_PROVIDER [ logical, do_direct_integrals ]
|
|
|
|
|
implicit none
|
|
|
|
|
BEGIN_DOC
|
|
|
|
|
! If True, compute integrals on the fly
|
|
|
|
|
END_DOC
|
|
|
|
|
|
|
|
|
|
logical :: has
|
|
|
|
|
PROVIDE ezfio_filename
|
|
|
|
|
call ezfio_has_bielec_integrals_direct(has)
|
|
|
|
|
if (has) then
|
|
|
|
|
call ezfio_get_bielec_integrals_direct(do_direct_integrals)
|
|
|
|
|
else
|
|
|
|
|
do_direct_integrals = .False.
|
|
|
|
|
endif
|
|
|
|
|
|
|
|
|
|
END_PROVIDER
|
