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qp2/man/sort_by_fock_energies.1

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.TH "SORT_BY_FOCK_ENERGIES" "1" "Jun 15, 2019" "2.0" "Quantum Package"
.SH NAME
sort_by_fock_energies \- | Quantum Package >
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.INDENT 0.0
.INDENT 3.5
Program that saves the current MOs ordered by diagonal element of the Fock operator.
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Warning : the Fock operator, and therefore its matrix elements, depends on the occupancy.
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Needs:
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.IP \(bu 2
\fBfock_matrix_mo\fP
.IP \(bu 2
\fBao_num\fP
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.IP \(bu 2
\fBmo_num\fP
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.IP \(bu 2
\fBmo_coef\fP
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.IP \(bu 2
\fBdsort()\fP
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\fBsave_mos()\fP
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.SH AUTHOR
A. Scemama, E. Giner
.SH COPYRIGHT
2019, A. Scemama, E. Giner
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