2019-01-25 11:39:31 +01:00
|
|
|
.\" Man page generated from reStructuredText.
|
|
|
|
|
.
|
2019-06-15 00:20:35 +02:00
|
|
|
.TH "RS_KS_SCF" "1" "Jun 15, 2019" "2.0" "Quantum Package"
|
2019-01-25 11:39:31 +01:00
|
|
|
.SH NAME
|
|
|
|
|
rs_ks_scf \- | 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
|
|
|
|
|
Produce \fIRange_separated_Kohn_Sham\fP MO orbital
|
|
|
|
|
output: mo_basis.mo_num mo_basis.mo_label mo_basis.ao_md5 mo_basis.mo_coef mo_basis.mo_occ
|
|
|
|
|
output: kohn_sham.energy
|
|
|
|
|
optional: mo_basis.mo_coef
|
|
|
|
|
.sp
|
|
|
|
|
Needs:
|
|
|
|
|
.INDENT 0.0
|
|
|
|
|
.INDENT 2.0
|
|
|
|
|
.IP \(bu 2
|
|
|
|
|
\fBio_mo_one_e_integrals\fP
|
|
|
|
|
.IP \(bu 2
|
|
|
|
|
\fBmu_erf_dft\fP
|
|
|
|
|
.UNINDENT
|
|
|
|
|
.INDENT 2.0
|
|
|
|
|
.IP \(bu 2
|
|
|
|
|
\fBdensity_for_dft\fP
|
|
|
|
|
.IP \(bu 2
|
|
|
|
|
\fBio_ao_one_e_integrals\fP
|
|
|
|
|
.UNINDENT
|
|
|
|
|
.INDENT 2.0
|
|
|
|
|
.IP \(bu 2
|
|
|
|
|
\fBread_wf\fP
|
|
|
|
|
.UNINDENT
|
|
|
|
|
.UNINDENT
|
|
|
|
|
.sp
|
|
|
|
|
Calls:
|
|
|
|
|
.INDENT 0.0
|
|
|
|
|
.INDENT 2.0
|
|
|
|
|
.IP \(bu 2
|
|
|
|
|
\fBcheck_coherence_functional()\fP
|
|
|
|
|
.IP \(bu 2
|
|
|
|
|
\fBcreate_guess()\fP
|
|
|
|
|
.UNINDENT
|
|
|
|
|
.INDENT 2.0
|
|
|
|
|
.IP \(bu 2
|
|
|
|
|
\fBorthonormalize_mos()\fP
|
|
|
|
|
.UNINDENT
|
|
|
|
|
.INDENT 2.0
|
|
|
|
|
.IP \(bu 2
|
|
|
|
|
\fBrun()\fP
|
|
|
|
|
.UNINDENT
|
|
|
|
|
.UNINDENT
|
|
|
|
|
.sp
|
|
|
|
|
Touches:
|
|
|
|
|
.INDENT 0.0
|
|
|
|
|
.INDENT 2.0
|
|
|
|
|
.IP \(bu 2
|
|
|
|
|
\fBfock_matrix_ao_alpha\fP
|
|
|
|
|
.IP \(bu 2
|
|
|
|
|
\fBfock_matrix_ao_alpha\fP
|
|
|
|
|
.IP \(bu 2
|
|
|
|
|
\fBfock_matrix_ao_alpha\fP
|
|
|
|
|
.IP \(bu 2
|
|
|
|
|
\fBfock_matrix_ao_alpha\fP
|
|
|
|
|
.UNINDENT
|
|
|
|
|
.INDENT 2.0
|
|
|
|
|
.IP \(bu 2
|
|
|
|
|
\fBmo_coef\fP
|
|
|
|
|
.IP \(bu 2
|
|
|
|
|
\fBdensity_for_dft\fP
|
|
|
|
|
.IP \(bu 2
|
|
|
|
|
\fBio_ao_one_e_integrals\fP
|
|
|
|
|
.IP \(bu 2
|
|
|
|
|
\fBio_mo_one_e_integrals\fP
|
|
|
|
|
.UNINDENT
|
|
|
|
|
.INDENT 2.0
|
|
|
|
|
.IP \(bu 2
|
|
|
|
|
\fBlevel_shift\fP
|
|
|
|
|
.IP \(bu 2
|
|
|
|
|
\fBmo_coef\fP
|
|
|
|
|
.IP \(bu 2
|
|
|
|
|
\fBmo_label\fP
|
|
|
|
|
.UNINDENT
|
|
|
|
|
.UNINDENT
|
|
|
|
|
.UNINDENT
|
|
|
|
|
.UNINDENT
|
|
|
|
|
.SH AUTHOR
|
|
|
|
|
A. Scemama, E. Giner
|
|
|
|
|
.SH COPYRIGHT
|
2019-01-25 14:54:22 +01:00
|
|
|
2019, A. Scemama, E. Giner
|
2019-01-25 11:39:31 +01:00
|
|
|
.\" Generated by docutils manpage writer.
|
|
|
|
|
.
|
