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quantum_package/plugins/mrcc_selected/ezfio_interface.irp.f

62 lines
1.4 KiB
Fortran

! DO NOT MODIFY BY HAND
! Created by $QP_ROOT/scripts/ezfio_interface/ei_handler.py
! from file /home/scemama/quantum_package/src/mrcc_selected/EZFIO.cfg
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_mrcc_selected_thresh_dressed_ci(has)
if (has) then
call ezfio_get_mrcc_selected_thresh_dressed_ci(thresh_dressed_ci)
else
print *, 'mrcc_selected/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_mrcc_selected_n_it_max_dressed_ci(has)
if (has) then
call ezfio_get_mrcc_selected_n_it_max_dressed_ci(n_it_max_dressed_ci)
else
print *, 'mrcc_selected/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_mrcc_selected_lambda_type(has)
if (has) then
call ezfio_get_mrcc_selected_lambda_type(lambda_type)
else
print *, 'mrcc_selected/lambda_type not found in EZFIO file'
stop 1
endif
END_PROVIDER