mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-12-11 14:13:30 +01:00
96 lines
1.5 KiB
Groff
96 lines
1.5 KiB
Groff
|
.\" Man page generated from reStructuredText.
|
||
|
.
|
||
|
.TH "FCI" "1" "Jan 17, 2019" "2.0" "Quantum Package"
|
||
|
.SH NAME
|
||
|
fci \- | 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
|
||
|
File : \fBfci/save_energy.irp.f\fP
|
||
|
.INDENT 0.0
|
||
|
.INDENT 3.5
|
||
|
.sp
|
||
|
.nf
|
||
|
.ft C
|
||
|
subroutine save_energy(E,pt2)
|
||
|
.ft P
|
||
|
.fi
|
||
|
.UNINDENT
|
||
|
.UNINDENT
|
||
|
.sp
|
||
|
Saves the energy in \fI\%EZFIO\fP\&.
|
||
|
.sp
|
||
|
Needs:
|
||
|
.INDENT 0.0
|
||
|
.INDENT 2.0
|
||
|
.IP \(bu 2
|
||
|
\fBn_states\fP
|
||
|
.UNINDENT
|
||
|
.INDENT 2.0
|
||
|
.UNINDENT
|
||
|
.INDENT 2.0
|
||
|
.UNINDENT
|
||
|
.UNINDENT
|
||
|
.sp
|
||
|
Called by:
|
||
|
.INDENT 0.0
|
||
|
.INDENT 2.0
|
||
|
.IP \(bu 2
|
||
|
\fBrun_cipsi()\fP
|
||
|
.UNINDENT
|
||
|
.INDENT 2.0
|
||
|
.IP \(bu 2
|
||
|
\fBrun_stochastic_cipsi()\fP
|
||
|
.UNINDENT
|
||
|
.INDENT 2.0
|
||
|
.UNINDENT
|
||
|
.UNINDENT
|
||
|
.sp
|
||
|
Calls:
|
||
|
.INDENT 0.0
|
||
|
.INDENT 2.0
|
||
|
.IP \(bu 2
|
||
|
\fBezfio_set_fci_energy()\fP
|
||
|
.UNINDENT
|
||
|
.INDENT 2.0
|
||
|
.IP \(bu 2
|
||
|
\fBezfio_set_fci_energy_pt2()\fP
|
||
|
.UNINDENT
|
||
|
.INDENT 2.0
|
||
|
.UNINDENT
|
||
|
.UNINDENT
|
||
|
.UNINDENT
|
||
|
.UNINDENT
|
||
|
.SH AUTHOR
|
||
|
A. Scemama, E. Giner
|
||
|
.SH COPYRIGHT
|
||
|
2018, A. Scemama, E. Giner
|
||
|
.\" Generated by docutils manpage writer.
|
||
|
.
|