LCPQ/qp2
9
1
Fork 0
mirror of https://github.com/QuantumPackage/qp2.git synced 2024-11-09 06:53:38 +01:00
Code Releases Activity
f74e57ddef
qp2/man/print_wf.1

88 lines
1.7 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 "PRINT_WF" "1" "Mar 07, 2019" "2.0" "Quantum Package"
Initial commit
2019-01-25 11:39:31 +01:00
.SH NAME
print_wf \- | 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
Folder -> directory
2019-01-29 23:10:00 +01:00
Print the ground state wave function stored in the \fI\%EZFIO\fP directory
in the intermediate normalization.
Initial commit
2019-01-25 11:39:31 +01:00
.sp
Folder -> directory
2019-01-29 23:10:00 +01:00
It also prints a lot of information regarding the excitation
operators from the reference determinant ! and a first\-order
perturbative analysis of the wave function.
Included documentation
2019-01-25 14:54:22 +01:00
.sp
Folder -> directory
2019-01-29 23:10:00 +01:00
If the wave function strongly deviates from the first\-order analysis,
something funny is going on :)
Initial commit
2019-01-25 11:39:31 +01:00
.sp
Needs:
.INDENT 0.0
.INDENT 2.0
.IP \(bu 2
Included documentation
2019-01-25 14:54:22 +01:00
\fBread_wf\fP
Initial commit
2019-01-25 11:39:31 +01:00
.UNINDENT
.INDENT 2.0
.UNINDENT
.INDENT 2.0
Included documentation
2019-01-25 14:54:22 +01:00
.UNINDENT
.UNINDENT
.sp
Calls:
.INDENT 0.0
.INDENT 2.0
Initial commit
2019-01-25 11:39:31 +01:00
.IP \(bu 2
Included documentation
2019-01-25 14:54:22 +01:00
\fBroutine()\fP
.UNINDENT
.INDENT 2.0
.UNINDENT
.INDENT 2.0
Initial commit
2019-01-25 11:39:31 +01:00
.UNINDENT
.UNINDENT
.sp
Included documentation
2019-01-25 14:54:22 +01:00
Touches:
Initial commit
2019-01-25 11:39:31 +01:00
.INDENT 0.0
.INDENT 2.0
.IP \(bu 2
Included documentation
2019-01-25 14:54:22 +01:00
\fBread_wf\fP
Initial commit
2019-01-25 11:39:31 +01:00
.UNINDENT
.INDENT 2.0
.UNINDENT
.INDENT 2.0
.UNINDENT
.UNINDENT
.UNINDENT
.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.
.
Copy Permalink