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25 lines
893 B
Fortran
25 lines
893 B
Fortran
program save_natorb
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implicit none
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BEGIN_DOC
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! Save natural MOs into the EZFIO
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!
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! This program reads the wave function stored in the EZFIO folder,
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!
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! extracts the corresponding natural orbitals and set them as the new MOs
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!
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! If this is a multi-state calculation, the density matrix that produces the natural orbitals
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!
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! is obtained from a state-averaged of the density matrices of each state with the corresponding state_average_weight (see the doc of state_average_weight).
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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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call ezfio_set_mo_one_e_ints_io_mo_integrals_e_n('None')
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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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