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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
94 lines
2.0 KiB
Groff
94 lines
2.0 KiB
Groff
.\" Man page generated from reStructuredText.
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.TH "QP_CONVERT_OUTPUT_TO_EZFIO" "1" "Mar 07, 2019" "2.0" "Quantum Package"
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.SH NAME
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qp_convert_output_to_ezfio \- | Quantum Package >
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.nr rst2man-indent-level 0
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level margin: \\n[rst2man-indent\\n[rst2man-indent-level]]
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..
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.de1 INDENT
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.\" .rstReportMargin pre:
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. RE
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.in \\n[rst2man-indent\\n[rst2man-indent-level]]u
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..
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.sp
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This Python script uses the \fI\%resultsFile\fP Python library to gather the
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geometry, AOs and MOs from output files of \fI\%GAMESS\fP or Gaussian, and
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puts this data in an \fI\%EZFIO\fP database. Some constraints are necessary
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in the output file : the run needs to be a single point HF, DFT or
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CAS SCF\&.
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.SH USAGE
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.INDENT 0.0
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.INDENT 3.5
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.sp
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.nf
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.ft C
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qp_convert_output_to_ezfio [\-o EZFIO_DIR] FILE
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.ft P
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.fi
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.UNINDENT
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.UNINDENT
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.INDENT 0.0
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.TP
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.B \-o, \-\-output=EZFIO_DIR
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Renames the \fI\%EZFIO\fP directory. If this option is not present, the
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default name fill be \fBFILE.ezfio\fP
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.UNINDENT
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.sp
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\fBNOTE:\fP
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.INDENT 0.0
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.INDENT 3.5
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All the parameters of the wave functgion need to be presente in the
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output file : complete description of the AO basis set, full set of
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molecular orbitals, etc.
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.sp
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The following keywords are necessary for GAU$$IAN
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.INDENT 0.0
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.INDENT 3.5
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.sp
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.nf
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.ft C
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GFPRINT pop=Full
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.ft P
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.fi
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.UNINDENT
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.UNINDENT
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.UNINDENT
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.UNINDENT
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.SH EXAMPLE
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.INDENT 0.0
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.INDENT 3.5
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.sp
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.nf
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.ft C
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qp_convert_output_to_ezfio h2o.out \-o h2o
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.ft P
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.fi
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.UNINDENT
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.UNINDENT
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.SH AUTHOR
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A. Scemama, E. Giner
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.SH COPYRIGHT
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2019, A. Scemama, E. Giner
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.\" Generated by docutils manpage writer.
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