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https://github.com/LCPQ/quantum_package
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a846375d25
* experimental mrcc_sto * experimental (not working) delta_cancel * delta_cancel was uninitialized * mrcc dressing on first column ; mrcc_stoch estimates energy from dressing * mrcc_zmq * checkpointed mrcc_zmq * corrected small bias - better balanced checkpoints * checkpoints were triggered at wrong time * hardcoded and arbitrary target absolute error for mrcc_zmq * removed delta_ij_cancel * removed useless parameter coef in mrcc_part_dress_1c
81 lines
1.8 KiB
Fortran
81 lines
1.8 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 /home/garniron/quantum_package/src/mrcepa0/EZFIO.cfg
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BEGIN_PROVIDER [ logical, perturbative_triples ]
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implicit none
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BEGIN_DOC
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! Compute perturbative contribution of the Triples
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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_mrcepa0_perturbative_triples(has)
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if (has) then
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call ezfio_get_mrcepa0_perturbative_triples(perturbative_triples)
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else
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print *, 'mrcepa0/perturbative_triples 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 [ 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_mrcepa0_thresh_dressed_ci(has)
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if (has) then
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call ezfio_get_mrcepa0_thresh_dressed_ci(thresh_dressed_ci)
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else
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print *, 'mrcepa0/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_mrcepa0_n_it_max_dressed_ci(has)
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if (has) then
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call ezfio_get_mrcepa0_n_it_max_dressed_ci(n_it_max_dressed_ci)
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else
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print *, 'mrcepa0/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_mrcepa0_lambda_type(has)
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if (has) then
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call ezfio_get_mrcepa0_lambda_type(lambda_type)
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else
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print *, 'mrcepa0/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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