QuantumPackage/man/scf.1

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.TH "SCF" "1" "Mar 07, 2019" "2.0" "Quantum Package"
.SH NAME
scf \-  | Quantum Package >
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.INDENT 0.0
.INDENT 3.5
The \fI\%scf\fP program performs \fIRestricted\fP Hartree\-Fock
calculations (the spatial part of the MOs is common for alpha and beta
spinorbitals).
.sp
It performs the following actions:
.INDENT 0.0
.IP 1. 3
Compute/Read all the one\- and two\-electron integrals, and store them
in memory
.IP 2. 3
Check in the \fI\%EZFIO\fP database if there is a set of MOs\&.
If there is, it will read them as initial guess. Otherwise, it will
create a guess.
.IP 3. 3
Perform the SCF iterations
.UNINDENT
.sp
For the keywords related to the SCF procedure, see the \fBscf_utils\fP
directory where you will find all options.
.sp
At each iteration, the MOs are saved in the \fI\%EZFIO\fP database. Hence,
if the calculation crashes for any unexpected reason, the calculation
can be restarted by running again the SCF with the same \fI\%EZFIO\fP
database.
.sp
To start again a fresh SCF calculation, the MOs can be reset by
running the qp_reset command.
.sp
The \fI\%DIIS\fP algorithm is implemented, as well as the \fI\%level\-shifting\fP
method. If the SCF does not converge, try again with a higher value of
\fBlevel_shift\fP\&.
.sp
Calls:
.INDENT 0.0
.INDENT 2.0
.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
.UNINDENT
.INDENT 2.0
.IP \(bu 2
\fBfock_matrix_ao_alpha\fP
.IP \(bu 2
\fBmo_coef\fP
.IP \(bu 2
\fBlevel_shift\fP
.UNINDENT
.INDENT 2.0
.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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