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90 lines
1.9 KiB
Groff
90 lines
1.9 KiB
Groff
.\" Man page generated from reStructuredText.
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.TH "FCIDUMP" "1" "Jan 25, 2019" "2.0" "Quantum Package"
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.SH NAME
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fcidump \- | Quantum Package >
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.nr rst2man-indent-level 0
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.de1 rstReportMargin
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\\$1 \\n[an-margin]
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level \\n[rst2man-indent-level]
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level margin: \\n[rst2man-indent\\n[rst2man-indent-level]]
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-
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\\n[rst2man-indent0]
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\\n[rst2man-indent1]
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\\n[rst2man-indent2]
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..
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.de1 INDENT
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.\" .rstReportMargin pre:
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. RS \\$1
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. nr rst2man-indent\\n[rst2man-indent-level] \\n[an-margin]
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. nr rst2man-indent-level +1
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.\" .rstReportMargin post:
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..
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.de UNINDENT
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. RE
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.\" indent \\n[an-margin]
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.\" old: \\n[rst2man-indent\\n[rst2man-indent-level]]
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.nr rst2man-indent-level -1
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.\" new: \\n[rst2man-indent\\n[rst2man-indent-level]]
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.in \\n[rst2man-indent\\n[rst2man-indent-level]]u
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..
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.INDENT 0.0
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.INDENT 3.5
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Produce a regular FCIDUMP file from the MOs stored in the \fI\%EZFIO\fP folder.
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.sp
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To specify an active space, the class of the mos have to set in the \fI\%EZFIO\fP folder (see qp_set_mo_class).
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.sp
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The fcidump program supports 3 types of MO_class :
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.INDENT 0.0
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.IP \(bu 2
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the “core” orbitals which are always doubly occupied in the calculation
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.IP \(bu 2
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the “del” orbitals that are never occupied in the calculation
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.IP \(bu 2
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the “act” orbitals that will be occupied by a varying number of electrons
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.UNINDENT
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.sp
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Needs:
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.INDENT 0.0
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.INDENT 2.0
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.IP \(bu 2
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\fBelec_beta_num\fP
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.IP \(bu 2
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\fBezfio_filename\fP
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.IP \(bu 2
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\fBcore_fock_operator\fP
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.IP \(bu 2
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\fBelec_num\fP
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.UNINDENT
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.INDENT 2.0
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.IP \(bu 2
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\fBmo_two_e_integrals_in_map\fP
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.IP \(bu 2
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\fBelec_alpha_num\fP
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.IP \(bu 2
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\fBmo_one_e_integrals\fP
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.IP \(bu 2
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\fBn_core_orb\fP
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.UNINDENT
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.INDENT 2.0
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.IP \(bu 2
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\fBmo_integrals_threshold\fP
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.IP \(bu 2
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\fBlist_inact\fP
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.IP \(bu 2
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\fBmo_integrals_map\fP
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.IP \(bu 2
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\fBcore_energy\fP
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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 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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