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QuantumPackage/man/molden.1

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2019-01-25 11:39:31 +01:00
.\" Man page generated from reStructuredText.
.
Contributors
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.TH "MOLDEN" "1" "Mar 07, 2019" "2.0" "Quantum Package"
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.SH NAME
molden \- | Quantum Package >
.
.nr rst2man-indent-level 0
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.de1 rstReportMargin
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.de1 INDENT
.\" .rstReportMargin pre:
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.\" indent \\n[an-margin]
.\" old: \\n[rst2man-indent\\n[rst2man-indent-level]]
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.\" new: \\n[rst2man-indent\\n[rst2man-indent-level]]
.in \\n[rst2man-indent\\n[rst2man-indent-level]]u
..
.INDENT 0.0
.INDENT 3.5
Warnings in documentation
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Produces a Molden file
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.sp
Needs:
.INDENT 0.0
.INDENT 2.0
.IP \(bu 2
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
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\fBnucl_list_shell_aos\fP
.IP \(bu 2
\fBmo_occ\fP
.IP \(bu 2
Included documentation
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\fBezfio_filename\fP
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
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.IP \(bu 2
\fBmo_coef\fP
.IP \(bu 2
\fBao_coef\fP
.IP \(bu 2
\fBao_power\fP
Initial commit
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.UNINDENT
.INDENT 2.0
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
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.IP \(bu 2
\fBfock_matrix_mo\fP
.IP \(bu 2
\fBao_num\fP
.IP \(bu 2
\fBao_prim_num\fP
.IP \(bu 2
\fBmo_num\fP
.IP \(bu 2
\fBnucl_coord\fP
Initial commit
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.UNINDENT
.INDENT 2.0
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
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.IP \(bu 2
\fBao_l\fP
.IP \(bu 2
\fBnucl_charge\fP
.IP \(bu 2
\fBao_expo\fP
.IP \(bu 2
\fBelement_name\fP
.IP \(bu 2
\fBnucl_num\fP
Initial commit
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.UNINDENT
.UNINDENT
.sp
Included documentation
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Calls:
Initial commit
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.INDENT 0.0
.INDENT 2.0
.IP \(bu 2
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
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\fBisort()\fP
Initial commit
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.UNINDENT
.INDENT 2.0
.UNINDENT
.INDENT 2.0
.UNINDENT
.UNINDENT
.UNINDENT
.UNINDENT
.SH AUTHOR
A. Scemama, E. Giner
.SH COPYRIGHT
Included documentation
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2019, A. Scemama, E. Giner
Initial commit
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.\" Generated by docutils manpage writer.
.
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