mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-10-07 00:25:57 +02:00
8b22e38c9c
* 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 * Add print_ci_vector in tools (#11) * Fixed energies of non-expected s2 * Moved diag_algorithm in Davdison * Fixed travis * Added print_ci_vector * Documentation * Cleaned qp_set_mo_class.ml * Removed Core in taskserver * Merge develop-toto and manus (#12) * Fixed energies of non-expected s2 * Moved diag_algorithm in Davdison * Fixed travis * Added print_ci_vector * Documentation * Cleaned qp_set_mo_class.ml * Removed Core in taskserver * Frozen core for heavy atoms * Improved molden module * In sync with manus * Fixed some of the documentation errors * Develop toto (#13) * Fixed energies of non-expected s2 * Moved diag_algorithm in Davdison * Fixed travis * Added print_ci_vector * Documentation * Cleaned qp_set_mo_class.ml * Removed Core in taskserver * Frozen core for heavy atoms * Improved molden module * In sync with manus * Fixed some of the documentation errors * Develop manus (#14) * modified printing for rpt2 * Comment * Fixed plugins * Scripting for functionals * Documentation * Develop (#10) * 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 * some modifs * modified gfortran_debug.cfg * fixed automatization of functionals * modified e_xc_general.irp.f * minor modifs in ref_bitmask.irp.f * modifying functionals * rs_ks_scf and ks_scf compiles with the automatic handling of functionals * removed prints * fixed configure * fixed the new functionals * Merge toto * modified automatic functionals * Changed python into python2 * from_xyz suppressed * Cleaning repo * Update README.md * Update README.md * Contributors * Update GITHUB.md * bibtex
162 lines
3.4 KiB
Groff
162 lines
3.4 KiB
Groff
.\" Man page generated from reStructuredText.
|
|
.
|
|
.TH "FCI" "1" "Mar 07, 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
|
|
Selected Full Configuration Interaction with stochastic selection
|
|
and PT2.
|
|
.sp
|
|
This program performs a CIPSI\-like selected CI using a
|
|
stochastic scheme for both the selection of the important Slater
|
|
determinants and the computation of the PT2 correction. This
|
|
CIPSI\-like algorithm will be performed for the lowest states of
|
|
the variational space (see \fBdeterminants n_states\fP). The
|
|
FCI program will stop when reaching at least one the two following
|
|
conditions:
|
|
.INDENT 0.0
|
|
.IP \(bu 2
|
|
number of Slater determinants > \fBdeterminants n_det_max\fP
|
|
.IP \(bu 2
|
|
abs(PT2) less than \fBperturbation pt2_max\fP
|
|
.UNINDENT
|
|
.sp
|
|
The following other options can be of interest:
|
|
.INDENT 0.0
|
|
.TP
|
|
.B \fBdeterminants read_wf\fP
|
|
When set to \fBfalse\fP, the program starts with a ROHF\-like Slater
|
|
determinant as a guess wave function. When set to \fBtrue\fP, the
|
|
program starts with the wave function(s) stored in the \fI\%EZFIO\fP
|
|
directory as guess wave function(s).
|
|
.TP
|
|
.B \fBdeterminants s2_eig\fP
|
|
When set to \fBtrue\fP, the selection will systematically add all the
|
|
necessary Slater determinants in order to have a pure spin wave
|
|
function with an \ewidehat{S^2} value corresponding to
|
|
\fBdeterminants expected_s2\fP\&.
|
|
.UNINDENT
|
|
.sp
|
|
For excited states calculations, it is recommended to start with
|
|
cis or cisd guess wave functions, eventually in
|
|
a restricted set of MOs, and to set \fBdeterminants s2_eig\fP
|
|
to \fBtrue\fP\&.
|
|
.sp
|
|
Needs:
|
|
.INDENT 0.0
|
|
.INDENT 2.0
|
|
.IP \(bu 2
|
|
\fBpsi_coef\fP
|
|
.IP \(bu 2
|
|
\fBis_zmq_slave\fP
|
|
.UNINDENT
|
|
.INDENT 2.0
|
|
.IP \(bu 2
|
|
\fBdo_pt2\fP
|
|
.IP \(bu 2
|
|
\fBmo_two_e_integrals_in_map\fP
|
|
.UNINDENT
|
|
.INDENT 2.0
|
|
.IP \(bu 2
|
|
\fBpsi_det\fP
|
|
.UNINDENT
|
|
.UNINDENT
|
|
.sp
|
|
Calls:
|
|
.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
|
|
Touches:
|
|
.INDENT 0.0
|
|
.INDENT 2.0
|
|
.IP \(bu 2
|
|
\fBci_electronic_energy\fP
|
|
.IP \(bu 2
|
|
\fBci_electronic_energy\fP
|
|
.IP \(bu 2
|
|
\fBci_energy\fP
|
|
.IP \(bu 2
|
|
\fBci_electronic_energy\fP
|
|
.IP \(bu 2
|
|
\fBn_det\fP
|
|
.IP \(bu 2
|
|
\fBn_iter\fP
|
|
.IP \(bu 2
|
|
\fBpsi_occ_pattern\fP
|
|
.UNINDENT
|
|
.INDENT 2.0
|
|
.IP \(bu 2
|
|
\fBc0_weight\fP
|
|
.IP \(bu 2
|
|
\fBpsi_coef\fP
|
|
.IP \(bu 2
|
|
\fBpsi_det_sorted_bit\fP
|
|
.IP \(bu 2
|
|
\fBpsi_det\fP
|
|
.IP \(bu 2
|
|
\fBpsi_det_size\fP
|
|
.IP \(bu 2
|
|
\fBpsi_det_sorted_bit\fP
|
|
.UNINDENT
|
|
.INDENT 2.0
|
|
.IP \(bu 2
|
|
\fBpsi_energy\fP
|
|
.IP \(bu 2
|
|
\fBpsi_occ_pattern\fP
|
|
.IP \(bu 2
|
|
\fBpsi_energy\fP
|
|
.IP \(bu 2
|
|
\fBpt2_stoch_istate\fP
|
|
.IP \(bu 2
|
|
\fBstate_average_weight\fP
|
|
.IP \(bu 2
|
|
\fBthreshold_generators\fP
|
|
.UNINDENT
|
|
.UNINDENT
|
|
.UNINDENT
|
|
.UNINDENT
|
|
.SH AUTHOR
|
|
A. Scemama, E. Giner
|
|
.SH COPYRIGHT
|
|
2019, A. Scemama, E. Giner
|
|
.\" Generated by docutils manpage writer.
|
|
.
|