qp2/man/fcidump.1

.\" Man page generated from reStructuredText.
.
.TH "FCIDUMP" "1" "Jan 25, 2019" "2.0" "Quantum Package"
.SH NAME
fcidump \-  | 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
Produce a regular FCIDUMP file from the MOs stored in the \fI\%EZFIO\fP folder.
.sp
To specify an active space, the class of the mos have to set in the \fI\%EZFIO\fP folder (see qp_set_mo_class).
.sp
The fcidump program supports 3 types of MO_class :
.INDENT 0.0
.IP \(bu 2
the “core” orbitals which are always doubly occupied in the calculation
.IP \(bu 2
the “del” orbitals that are never occupied in the calculation
.IP \(bu 2
the “act” orbitals that will be occupied by a varying number of electrons
.UNINDENT
.sp
Needs:
.INDENT 0.0
.INDENT 2.0
.IP \(bu 2
\fBelec_beta_num\fP
.IP \(bu 2
\fBezfio_filename\fP
.IP \(bu 2
\fBcore_fock_operator\fP
.IP \(bu 2
\fBelec_num\fP
.UNINDENT
.INDENT 2.0
.IP \(bu 2
\fBmo_two_e_integrals_in_map\fP
.IP \(bu 2
\fBelec_alpha_num\fP
.IP \(bu 2
\fBmo_one_e_integrals\fP
.IP \(bu 2
\fBn_core_orb\fP
.UNINDENT
.INDENT 2.0
.IP \(bu 2
\fBmo_integrals_threshold\fP
.IP \(bu 2
\fBlist_inact\fP
.IP \(bu 2
\fBmo_integrals_map\fP
.IP \(bu 2
\fBcore_energy\fP
.UNINDENT
.UNINDENT
.UNINDENT
.UNINDENT
.SH AUTHOR
A. Scemama, E. Giner
.SH COPYRIGHT
2019, A. Scemama, E. Giner
.\" Generated by docutils manpage writer.
.