.\" Man page generated from reStructuredText.
.
.TH "RS_KS_SCF" "1" "Jun 15, 2019" "2.0" "Quantum Package"
.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, A. Scemama, E. Giner
.\" Generated by docutils manpage writer.
.