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62 lines
1.6 KiB
Fortran
62 lines
1.6 KiB
Fortran
BEGIN_SHELL [ /usr/bin/python ]
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from ezfio_with_default import EZFIO_Provider
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T = EZFIO_Provider()
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T.set_type ( "integer" )
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T.set_name ( "N_states" )
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T.set_doc ( "Number of states to consider" )
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T.set_ezfio_dir ( "determinants" )
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T.set_ezfio_name( "N_states" )
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T.set_output ( "output_dets" )
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print T
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T.set_name ( "N_det_max_jacobi" )
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T.set_doc ( "Maximum number of determinants diagonalized by Jacobi" )
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T.set_ezfio_name( "N_det_max_jacobi" )
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print T
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T.set_type ( "logical" )
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T.set_name ( "read_wf" )
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T.set_doc ( "If true, read the wave function from the EZFIO file" )
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T.set_ezfio_name( "read_wf" )
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T.set_output ( "output_dets" )
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print T
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T.set_type ( "logical" )
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T.set_name ( "only_single_double_dm" )
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T.set_doc ( "If true, The One body DM is calculated with ignoring the Double<->Doubles extra diag elements" )
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T.set_ezfio_name( "only_single_double_dm" )
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T.set_output ( "output_dets" )
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print T
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T.set_name ( "s2_eig" )
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T.set_doc ( "Force the wave function to be an eigenfunction of S^2" )
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T.set_ezfio_name( "s2_eig" )
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print T
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END_SHELL
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BEGIN_PROVIDER [ integer, N_states_diag ]
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implicit none
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BEGIN_DOC
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! Number of states to consider for the diagonalization
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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_determinants_n_states_diag(has)
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if (has) then
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call ezfio_get_determinants_n_states_diag(N_states_diag)
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else
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N_states_diag = N_states
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endif
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call write_time(output_dets)
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call write_int(output_dets, N_states_diag, &
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'N_states_diag')
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END_PROVIDER
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