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https://github.com/LCPQ/quantum_package
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62 lines
1.5 KiB
Fortran
62 lines
1.5 KiB
Fortran
! DO NOT MODIFY BY HAND
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! Created by $QP_ROOT/scripts/ezfio_interface/ei_handler.py
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! from file /panfs/panasas/cnt0024/cpq1738/scemama/workdir/quantum_package/src/mrcc_selected/EZFIO.cfg
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BEGIN_PROVIDER [ double precision, thresh_dressed_ci ]
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implicit none
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BEGIN_DOC
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! Threshold on the convergence of the dressed CI energy
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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_mrcc_selected_thresh_dressed_ci(has)
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if (has) then
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call ezfio_get_mrcc_selected_thresh_dressed_ci(thresh_dressed_ci)
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else
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print *, 'mrcc_selected/thresh_dressed_ci not found in EZFIO file'
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stop 1
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endif
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END_PROVIDER
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BEGIN_PROVIDER [ integer, n_it_max_dressed_ci ]
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implicit none
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BEGIN_DOC
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! Maximum number of dressed CI iterations
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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_mrcc_selected_n_it_max_dressed_ci(has)
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if (has) then
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call ezfio_get_mrcc_selected_n_it_max_dressed_ci(n_it_max_dressed_ci)
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else
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print *, 'mrcc_selected/n_it_max_dressed_ci not found in EZFIO file'
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stop 1
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endif
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END_PROVIDER
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BEGIN_PROVIDER [ integer, lambda_type ]
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implicit none
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BEGIN_DOC
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! lambda type
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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_mrcc_selected_lambda_type(has)
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if (has) then
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call ezfio_get_mrcc_selected_lambda_type(lambda_type)
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else
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print *, 'mrcc_selected/lambda_type not found in EZFIO file'
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stop 1
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endif
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END_PROVIDER
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