qp2/man/qp_set_frozen_core.1

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.TH "QP_SET_FROZEN_CORE" "1" "Feb 06, 2019" "2.0" "Quantum Package"
.SH NAME
qp_set_frozen_core \-  | Quantum Package >
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Automatically finds \fIn\fP, the number of core electrons. Calls
qp_set_mo_class setting all MOs as \fBActive\fP, except the
n/2 first ones which are set as \fBCore\fP\&. If pseudo\-potentials
are used, all the MOs are set as \fBActive\fP\&.
.sp
For elements on the right of the periodic table, \fIqp_set_frozen_core\fP
will work as expected. But for elements on the left, a small core will
be chosen. For example, a Carbon atom will have 2 core electrons, but a
Lithium atom will have zero.
.SH USAGE
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.INDENT 3.5
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.ft C
qp_set_frozen_core [\-q]  EZFIO_DIR
.ft P
.fi
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.TP
.B \-q
Prints in the standard output the number of core electrons.
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.SH AUTHOR
A. Scemama, E. Giner
.SH COPYRIGHT
2019, A. Scemama, E. Giner
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