mirror of
https://github.com/LCPQ/quantum_package
synced 2024-06-02 11:25:26 +02:00
81 lines
1.8 KiB
Fortran
81 lines
1.8 KiB
Fortran
! DO NOT MODIFY BY HAND
|
|
! Created by $QP_ROOT/scripts/ezfio_interface/ei_handler.py
|
|
! from file /home/garniron/quantum_package/src/mrcepa0/EZFIO.cfg
|
|
|
|
|
|
BEGIN_PROVIDER [ logical, perturbative_triples ]
|
|
implicit none
|
|
BEGIN_DOC
|
|
! Compute perturbative contribution of the Triples
|
|
END_DOC
|
|
|
|
logical :: has
|
|
PROVIDE ezfio_filename
|
|
|
|
call ezfio_has_mrcepa0_perturbative_triples(has)
|
|
if (has) then
|
|
call ezfio_get_mrcepa0_perturbative_triples(perturbative_triples)
|
|
else
|
|
print *, 'mrcepa0/perturbative_triples not found in EZFIO file'
|
|
stop 1
|
|
endif
|
|
|
|
END_PROVIDER
|
|
|
|
BEGIN_PROVIDER [ double precision, thresh_dressed_ci ]
|
|
implicit none
|
|
BEGIN_DOC
|
|
! Threshold on the convergence of the dressed CI energy
|
|
END_DOC
|
|
|
|
logical :: has
|
|
PROVIDE ezfio_filename
|
|
|
|
call ezfio_has_mrcepa0_thresh_dressed_ci(has)
|
|
if (has) then
|
|
call ezfio_get_mrcepa0_thresh_dressed_ci(thresh_dressed_ci)
|
|
else
|
|
print *, 'mrcepa0/thresh_dressed_ci not found in EZFIO file'
|
|
stop 1
|
|
endif
|
|
|
|
END_PROVIDER
|
|
|
|
BEGIN_PROVIDER [ integer, n_it_max_dressed_ci ]
|
|
implicit none
|
|
BEGIN_DOC
|
|
! Maximum number of dressed CI iterations
|
|
END_DOC
|
|
|
|
logical :: has
|
|
PROVIDE ezfio_filename
|
|
|
|
call ezfio_has_mrcepa0_n_it_max_dressed_ci(has)
|
|
if (has) then
|
|
call ezfio_get_mrcepa0_n_it_max_dressed_ci(n_it_max_dressed_ci)
|
|
else
|
|
print *, 'mrcepa0/n_it_max_dressed_ci not found in EZFIO file'
|
|
stop 1
|
|
endif
|
|
|
|
END_PROVIDER
|
|
|
|
BEGIN_PROVIDER [ integer, lambda_type ]
|
|
implicit none
|
|
BEGIN_DOC
|
|
! lambda type
|
|
END_DOC
|
|
|
|
logical :: has
|
|
PROVIDE ezfio_filename
|
|
|
|
call ezfio_has_mrcepa0_lambda_type(has)
|
|
if (has) then
|
|
call ezfio_get_mrcepa0_lambda_type(lambda_type)
|
|
else
|
|
print *, 'mrcepa0/lambda_type not found in EZFIO file'
|
|
stop 1
|
|
endif
|
|
|
|
END_PROVIDER
|