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qp2/man/rs_ks_scf.1

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.TH "RS_KS_SCF" "1" "Jun 15, 2019" "2.0" "Quantum Package"
.SH NAME
rs_ks_scf \- | Quantum Package >
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.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
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