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src/Full_CI/full_ci.ezfio_config
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4
src/Full_CI/full_ci.ezfio_config
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full_ci
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n_det_max_fci integer
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pt2_max double precision
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do_pt2_end logical
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src/Full_CI/options.irp.f
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src/Full_CI/options.irp.f
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BEGIN_PROVIDER [ integer, n_det_max_fci ]
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implicit none
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BEGIN_DOC
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! Max number of determinants in the wave function
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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_full_ci_n_det_max_fci(has)
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if (has) then
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call ezfio_get_full_ci_n_det_max_fci(n_det_max_fci)
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else
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n_det_max_fci = 10000
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endif
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call write_time(output_full_ci)
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call write_int(output_full_ci, n_det_max_fci, &
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'n_det_max_fci')
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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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! The selection process stops when the largest PT2 (for all the states) is lower than pt2_max in absolute value
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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_full_ci_pt2_max(has)
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if (has) then
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call ezfio_get_full_ci_pt2_max(pt2_max)
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else
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pt2_max = 1.d-4
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endif
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call write_time(output_full_ci)
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call write_double(output_full_ci, pt2_max, &
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'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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! If true, compute the PT2 at the end of the selection
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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_full_ci_do_pt2_end(has)
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if (has) then
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call ezfio_get_full_ci_do_pt2_end(do_pt2_end)
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else
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do_pt2_end = .True.
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endif
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call write_time(output_full_ci)
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call write_bool(output_full_ci, do_pt2_end, &
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'do_pt2_end')
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END_PROVIDER
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