LCPQ
/
qp2
mirror of https://github.com/QuantumPackage/qp2.git
9
1
Fork 0
Code Releases Activity
qp2/man/qp_set_mo_class.1

112 lines
2.2 KiB
Groff
Raw Normal View History

Initial commit
2019-01-25 11:39:31 +01:00
.\" Man page generated from reStructuredText.
.
Develop (#15) * 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
2019-03-07 16:29:06 +01:00
.TH "QP_SET_MO_CLASS" "1" "Mar 07, 2019" "2.0" "Quantum Package"
Initial commit
2019-01-25 11:39:31 +01:00
.SH NAME
qp_set_mo_class \- | 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
..
.sp
This command sets the orbital classes in an \fI\%EZFIO\fP directory.
.INDENT 0.0
.TP
.B Core
MOs which are always doubly occupied
.TP
.B Deleted
MOs which are never occupied
.TP
.B Active
MOs in which any number of holes/particles can be made
.TP
.B Inactive
MOs in which only holes can be made
.TP
.B Virtual
MOs in which only particles can be made
.UNINDENT
.sp
To avoid errors, all the MOs should be given a class.
The range of MOs are given like the ranges in \fI\%SLURM\fP commands. For example,
\fB"[36\-53,72\-107,126\-131]"\fP\&.
.sp
\fBTIP:\fP
.INDENT 0.0
.INDENT 3.5
To quickly setup a frozen core calculation, the script qp_set_frozen_core
can be used.
.UNINDENT
.UNINDENT
.SH USAGE
.INDENT 0.0
.INDENT 3.5
.sp
.nf
.ft C
qp_set_mo_class [\-a <range>] [\-c <range>] [\-d <range>] [\-h] [\-i <range>]
[\-q] [\-v <range>] [\-\-] EZFIO_DIR
.ft P
.fi
.UNINDENT
.UNINDENT
.INDENT 0.0
.TP
.B \-a, \-\-act=<range>
Range of active orbitals
.UNINDENT
.INDENT 0.0
.TP
.B \-c, \-\-core=<range>
Range of core orbitals
.UNINDENT
.INDENT 0.0
.TP
.B \-d, \-\-del=<range>
Range of deleted orbitals
.UNINDENT
.INDENT 0.0
.TP
.B \-i, \-\-inact=<range>
Range of inactive orbitals
.UNINDENT
.INDENT 0.0
.TP
.B \-q, \-\-query
Print the MO classes
.UNINDENT
.INDENT 0.0
.TP
.B \-v, \-\-virt=<range>
Range of virtual orbitals
.UNINDENT
.SH AUTHOR
A. Scemama, E. Giner
.SH COPYRIGHT
Included documentation
2019-01-25 14:54:22 +01:00
2019, A. Scemama, E. Giner
Initial commit
2019-01-25 11:39:31 +01:00
.\" Generated by docutils manpage writer.
.