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qp2/man/fcidump.1

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.TH "FCIDUMP" "1" "Jun 15, 2019" "2.0" "Quantum Package"
.SH NAME
fcidump \- | Quantum Package >
.
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.INDENT 0.0
.INDENT 3.5
Produce a regular \fIFCIDUMP\fP file from the MOs stored in the \fI\%EZFIO\fP
directory.
.sp
To specify an active space, the class of the MOs have to set in the
\fI\%EZFIO\fP directory (see qp_set_mo_class).
.sp
The \fI\%fcidump\fP program supports 3 types of MO classes :
.INDENT 0.0
.IP \(bu 2
the \fIcore\fP orbitals which are always doubly occupied in the
calculation
.IP \(bu 2
the \fIdeleted\fP orbitals that are never occupied in the calculation
.IP \(bu 2
the \fIactive\fP orbitals that are occupied with a varying number of
electrons
.UNINDENT
.sp
Needs:
.INDENT 0.0
.INDENT 2.0
.IP \(bu 2
\fBelec_beta_num\fP
.IP \(bu 2
\fBezfio_filename\fP
.IP \(bu 2
\fBcore_fock_operator\fP
.IP \(bu 2
\fBelec_num\fP
.UNINDENT
.INDENT 2.0
.IP \(bu 2
\fBmo_two_e_integrals_in_map\fP
.IP \(bu 2
\fBelec_alpha_num\fP
.IP \(bu 2
\fBmo_one_e_integrals\fP
.IP \(bu 2
\fBn_core_orb\fP
.UNINDENT
.INDENT 2.0
.IP \(bu 2
\fBmo_integrals_threshold\fP
.IP \(bu 2
\fBlist_inact\fP
.IP \(bu 2
\fBmo_integrals_map\fP
.IP \(bu 2
\fBcore_energy\fP
.UNINDENT
.UNINDENT
.UNINDENT
.UNINDENT
.SH AUTHOR
A. Scemama, E. Giner
.SH COPYRIGHT
2019, A. Scemama, E. Giner
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