qp2/man/save_natorb.1

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.TH "SAVE_NATORB" "1" "Jan 25, 2019" "2.0" "Quantum Package"
.SH NAME
save_natorb \-  | Quantum Package >
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.INDENT 3.5
Save natural MOs into the EZFIO
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This program reads the wave function stored in the EZFIO folder,
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extracts the corresponding natural orbitals and set them as the new MOs
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If this is a multi\-state calculation, the density matrix that produces the natural orbitals
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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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\fBread_wf\fP
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Calls:
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\fBezfio_set_mo_one_e_ints_io_mo_integrals_e_n()\fP
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\fBezfio_set_mo_one_e_ints_io_mo_integrals_kinetic()\fP
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\fBezfio_set_mo_one_e_ints_io_mo_integrals_pseudo()\fP
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\fBezfio_set_mo_one_e_ints_io_mo_one_e_integrals()\fP
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\fBezfio_set_mo_two_e_ints_io_mo_two_e_integrals()\fP
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\fBsave_natural_mos()\fP
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\fBsave_ref_determinant()\fP
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Touches:
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.SH AUTHOR
A. Scemama, E. Giner
.SH COPYRIGHT
2019, A. Scemama, E. Giner
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