76 lines
1.6 KiB
Groff
76 lines
1.6 KiB
Groff
.\" Man page generated from reStructuredText.
|
|
.
|
|
.TH "PRINT_E_CONV" "1" "Jun 15, 2019" "2.0" "Quantum Package"
|
|
.SH NAME
|
|
print_e_conv \- | 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
|
|
program that prints in a human readable format the convergence of the CIPSI algorithm.
|
|
.sp
|
|
for all istate, this program produces
|
|
.INDENT 0.0
|
|
.IP \(bu 2
|
|
a file “EZFIO.istate.conv” containing the variational and var+PT2 energies as a function of N_det
|
|
.IP \(bu 2
|
|
for istate > 1, a file EZFIO.istate.delta_e.conv containing the energy difference (both var and var+PT2) with the ground state as a function of N_det
|
|
.UNINDENT
|
|
.sp
|
|
Needs:
|
|
.INDENT 0.0
|
|
.INDENT 2.0
|
|
.IP \(bu 2
|
|
\fBezfio_filename\fP
|
|
.UNINDENT
|
|
.INDENT 2.0
|
|
.UNINDENT
|
|
.INDENT 2.0
|
|
.UNINDENT
|
|
.UNINDENT
|
|
.sp
|
|
Calls:
|
|
.INDENT 0.0
|
|
.INDENT 2.0
|
|
.IP \(bu 2
|
|
\fBroutine_e_conv()\fP
|
|
.UNINDENT
|
|
.INDENT 2.0
|
|
.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.
|
|
.
|