mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-11-14 10:03:47 +01:00
103 lines
2.1 KiB
Groff
103 lines
2.1 KiB
Groff
.\" Man page generated from reStructuredText.
|
|
.
|
|
.TH "SAVE_NATORB" "1" "May 28, 2019" "2.0" "Quantum Package"
|
|
.SH NAME
|
|
save_natorb \- | Quantum Package >
|
|
.
|
|
.nr rst2man-indent-level 0
|
|
.
|
|
.de1 rstReportMargin
|
|
\\$1 \\n[an-margin]
|
|
level \\n[rst2man-indent-level]
|
|
level margin: \\n[rst2man-indent\\n[rst2man-indent-level]]
|
|
-
|
|
\\n[rst2man-indent0]
|
|
\\n[rst2man-indent1]
|
|
\\n[rst2man-indent2]
|
|
..
|
|
.de1 INDENT
|
|
.\" .rstReportMargin pre:
|
|
. RS \\$1
|
|
. nr rst2man-indent\\n[rst2man-indent-level] \\n[an-margin]
|
|
. nr rst2man-indent-level +1
|
|
.\" .rstReportMargin post:
|
|
..
|
|
.de UNINDENT
|
|
. RE
|
|
.\" indent \\n[an-margin]
|
|
.\" old: \\n[rst2man-indent\\n[rst2man-indent-level]]
|
|
.nr rst2man-indent-level -1
|
|
.\" new: \\n[rst2man-indent\\n[rst2man-indent-level]]
|
|
.in \\n[rst2man-indent\\n[rst2man-indent-level]]u
|
|
..
|
|
.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
|
|
Needs:
|
|
.INDENT 0.0
|
|
.INDENT 2.0
|
|
.IP \(bu 2
|
|
\fBread_wf\fP
|
|
.UNINDENT
|
|
.INDENT 2.0
|
|
.UNINDENT
|
|
.INDENT 2.0
|
|
.UNINDENT
|
|
.UNINDENT
|
|
.sp
|
|
Calls:
|
|
.INDENT 0.0
|
|
.INDENT 2.0
|
|
.IP \(bu 2
|
|
\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
|
|
.UNINDENT
|
|
.INDENT 2.0
|
|
.IP \(bu 2
|
|
\fBezfio_set_mo_one_e_ints_io_mo_one_e_integrals()\fP
|
|
.IP \(bu 2
|
|
\fBezfio_set_mo_two_e_ints_io_mo_two_e_integrals()\fP
|
|
.UNINDENT
|
|
.INDENT 2.0
|
|
.IP \(bu 2
|
|
\fBsave_natural_mos()\fP
|
|
.IP \(bu 2
|
|
\fBsave_ref_determinant()\fP
|
|
.UNINDENT
|
|
.UNINDENT
|
|
.sp
|
|
Touches:
|
|
.INDENT 0.0
|
|
.INDENT 2.0
|
|
.IP \(bu 2
|
|
\fBmo_occ\fP
|
|
.UNINDENT
|
|
.INDENT 2.0
|
|
.IP \(bu 2
|
|
\fBread_wf\fP
|
|
.UNINDENT
|
|
.INDENT 2.0
|
|
.UNINDENT
|
|
.UNINDENT
|
|
.UNINDENT
|
|
.UNINDENT
|
|
.SH AUTHOR
|
|
A. Scemama, E. Giner
|
|
.SH COPYRIGHT
|
|
2019, A. Scemama, E. Giner
|
|
.\" Generated by docutils manpage writer.
|
|
.
|