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102 lines
2.1 KiB
Groff
102 lines
2.1 KiB
Groff
.\" Man page generated from reStructuredText.
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.TH "SAVE_NATORB" "1" "Jan 25, 2019" "2.0" "Quantum Package"
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.SH NAME
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save_natorb \- | Quantum Package >
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.
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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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.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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.\" 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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Save natural MOs into the EZFIO
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.sp
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This program reads the wave function stored in the EZFIO folder,
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.sp
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extracts the corresponding natural orbitals and set them as the new MOs
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.sp
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If this is a multi\-state calculation, the density matrix that produces the natural orbitals
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.sp
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is obtained from a state\-averaged of the density matrices of each state with the corresponding state_average_weight (see the doc of state_average_weight).
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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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\fBread_wf\fP
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.UNINDENT
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.INDENT 2.0
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.UNINDENT
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.INDENT 2.0
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.UNINDENT
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.UNINDENT
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.sp
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Calls:
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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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\fBezfio_set_mo_one_e_ints_io_mo_integrals_e_n()\fP
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.IP \(bu 2
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\fBezfio_set_mo_one_e_ints_io_mo_integrals_kinetic()\fP
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.IP \(bu 2
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\fBezfio_set_mo_one_e_ints_io_mo_integrals_pseudo()\fP
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.UNINDENT
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.INDENT 2.0
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.IP \(bu 2
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\fBezfio_set_mo_one_e_ints_io_mo_one_e_integrals()\fP
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.IP \(bu 2
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\fBezfio_set_mo_two_e_ints_io_mo_two_e_integrals()\fP
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.UNINDENT
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.INDENT 2.0
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.IP \(bu 2
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\fBsave_natural_mos()\fP
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.IP \(bu 2
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\fBsave_ref_determinant()\fP
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.UNINDENT
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.UNINDENT
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.sp
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Touches:
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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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\fBmo_occ\fP
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.UNINDENT
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.INDENT 2.0
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.IP \(bu 2
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\fBread_wf\fP
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.UNINDENT
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.INDENT 2.0
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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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