mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-11-14 01:53:49 +01:00
49e9488f62
* fixed laplacian of aos * corrected the laplacians of aos * added dft_one_e * added new feature for new dft functionals * changed the configure to add new functionals * changed the configure * added dft_one_e/README.rst * added README.rst in new_functionals * added source/programmers_guide/new_ks.rst * Thesis Yann * Added gmp installation in configure * improved qp_e_conv_fci * Doc * Typos * Added variance_max * Fixed completion in qp_create * modif TODO * fixed DFT potential for n_states gt 1 * improved pot pbe * trying to improve sr PBE * fixed potential pbe * fixed the vxc smashed for pbe sr and normal * Comments in selection * bug fixed by peter * Fixed bug with zero beta electrons * Update README.rst * Update e_xc_new_func.irp.f * Update links.rst * Update quickstart.rst * Update quickstart.rst * updated cipsi * Fixed energies of non-expected s2 (#9) * Moved diag_algorithm in Davdison
94 lines
1.9 KiB
Groff
94 lines
1.9 KiB
Groff
.\" Man page generated from reStructuredText.
|
|
.
|
|
.TH "FCIDUMP" "1" "Feb 06, 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 \fIFCIDUMP\fP file from the MOs stored in the \fI\%EZFIO\fP
|
|
directory.
|
|
.sp
|
|
To specify an active space, the class of the MOs have to set in the
|
|
\fI\%EZFIO\fP directory (see qp_set_mo_class).
|
|
.sp
|
|
The \fI\%fcidump\fP program supports 3 types of MO classes :
|
|
.INDENT 0.0
|
|
.IP \(bu 2
|
|
the \fIcore\fP orbitals which are always doubly occupied in the
|
|
calculation
|
|
.IP \(bu 2
|
|
the \fIdeleted\fP orbitals that are never occupied in the calculation
|
|
.IP \(bu 2
|
|
the \fIactive\fP orbitals that are occupied with 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.
|
|
.
|