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qp2/man/save_natorb.1

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.TH "SAVE_NATORB" "1" "Jun 15, 2019" "2.0" "Quantum Package"
.SH NAME
save_natorb \- | Quantum Package >
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.INDENT 0.0
.INDENT 3.5
Save natural MOs into the \fI\%EZFIO\fP\&.
.sp
This program reads the wave function stored in the \fI\%EZFIO\fP directory,
extracts the corresponding natural orbitals and setd them as the new
MOs\&.
.sp
If this is a multi\-state calculation, the density matrix that produces
the natural orbitals is obtained from an average of the density
matrices of each state with the corresponding
\fBdeterminants state_average_weight\fP
.sp
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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
.IP \(bu 2
\fBezfio_set_mo_one_e_ints_io_mo_integrals_kinetic()\fP
.IP \(bu 2
\fBezfio_set_mo_one_e_ints_io_mo_integrals_pseudo()\fP
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.IP \(bu 2
\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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.INDENT 2.0
.IP \(bu 2
\fBsave_natural_mos()\fP
.IP \(bu 2
\fBsave_ref_determinant()\fP
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Touches:
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\fBmo_occ\fP
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\fBread_wf\fP
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.SH AUTHOR
A. Scemama, E. Giner
.SH COPYRIGHT
2019, A. Scemama, E. Giner
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