2019-01-25 11:39:31 +01:00
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program save_natorb
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implicit none
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BEGIN_DOC
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2019-01-29 23:10:00 +01:00
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! Save natural |MOs| into the |EZFIO|.
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2019-01-25 11:39:31 +01:00
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!
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2019-01-29 23:10:00 +01:00
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! This program reads the wave function stored in the |EZFIO| directory,
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! extracts the corresponding natural orbitals and setd them as the new
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! |MOs|.
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2019-01-25 11:39:31 +01:00
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!
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2019-01-29 23:10:00 +01:00
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! If this is a multi-state calculation, the density matrix that produces
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! the natural orbitals is obtained from an average of the density
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! matrices of each state with the corresponding
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! :option:`determinants state_average_weight`
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2019-01-25 11:39:31 +01:00
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END_DOC
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read_wf = .True.
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touch read_wf
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call save_natural_mos
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call save_ref_determinant
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call ezfio_set_mo_two_e_ints_io_mo_two_e_integrals('None')
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call ezfio_set_mo_one_e_ints_io_mo_one_e_integrals('None')
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call ezfio_set_mo_one_e_ints_io_mo_integrals_kinetic('None')
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2020-03-24 09:32:16 +01:00
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call ezfio_set_mo_one_e_ints_io_mo_integrals_n_e('None')
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2019-01-25 11:39:31 +01:00
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call ezfio_set_mo_one_e_ints_io_mo_integrals_pseudo('None')
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end
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