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https://github.com/LCPQ/quantum_package
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52 lines
1.5 KiB
Fortran
52 lines
1.5 KiB
Fortran
BEGIN_PROVIDER [ integer, n_det_max_cisd_sc2 ]
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implicit none
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BEGIN_DOC
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! Get n_det_max_cisd_sc2 from EZFIO file
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END_DOC
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logical :: has_n_det_max_cisd_sc2
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PROVIDE ezfio_filename
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call ezfio_has_cisd_sc2_selected_n_det_max_cisd_sc2(has_n_det_max_cisd_sc2)
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if (has_n_det_max_cisd_sc2) then
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call ezfio_get_cisd_sc2_selected_n_det_max_cisd_sc2(n_det_max_cisd_sc2)
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else
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n_det_max_cisd_sc2 = 1000
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call ezfio_set_cisd_sc2_selected_n_det_max_cisd_sc2(n_det_max_cisd_sc2)
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endif
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print*,'n_det_max_cisd_sc2 = ',n_det_max_cisd_sc2
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END_PROVIDER
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BEGIN_PROVIDER [ double precision , pt2_max ]
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implicit none
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BEGIN_DOC
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! Get pt2_max from EZFIO file
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END_DOC
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logical :: has_pt2_max
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PROVIDE ezfio_filename
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call ezfio_has_cisd_sc2_selected_pt2_max(has_pt2_max)
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if (has_pt2_max) then
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call ezfio_get_cisd_sc2_selected_pt2_max(pt2_max)
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else
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pt2_max = 1.d-3
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call ezfio_set_cisd_sc2_selected_pt2_max(pt2_max)
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endif
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print*,'pt2_max = ',pt2_max
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END_PROVIDER
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BEGIN_PROVIDER [ logical, do_pt2_end ]
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implicit none
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BEGIN_DOC
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! Get do_pt2_end from EZFIO file
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END_DOC
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logical :: has_do_pt2_end
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PROVIDE ezfio_filename
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call ezfio_has_cisd_sc2_selected_do_pt2_end(has_do_pt2_end)
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if (has_do_pt2_end) then
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call ezfio_get_cisd_sc2_selected_do_pt2_end(do_pt2_end)
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else
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do_pt2_end = .True.
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call ezfio_set_cisd_sc2_selected_do_pt2_end(do_pt2_end)
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endif
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print*,'do_pt2_end = ',do_pt2_end
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END_PROVIDER
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