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116 lines
2.5 KiB
Groff
116 lines
2.5 KiB
Groff
.\" Man page generated from reStructuredText.
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.TH "SCF" "1" "Jan 25, 2019" "2.0" "Quantum Package"
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.SH NAME
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scf \- | Quantum Package >
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.de1 INDENT
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.INDENT 0.0
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.INDENT 3.5
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The \fI\%scf\fP program performs \fIRestricted\fP Hartree\-Fock
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calculations (the spatial part of the MOs is common for alpha and beta
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spinorbitals).
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.sp
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It performs the following actions:
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.INDENT 0.0
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.IP 1. 3
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Compute/Read all the one\- and two\-electron integrals, and store them
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in memory
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.IP 2. 3
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Check in the \fI\%EZFIO\fP database if there is a set of MOs\&.
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If there is, it will read them as initial guess. Otherwise, it will
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create a guess.
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.IP 3. 3
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Perform the SCF iterations
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.UNINDENT
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.sp
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For the keywords related to the SCF procedure, see the \fBscf_utils\fP
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directory where you will find all options.
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.sp
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At each iteration, the MOs are saved in the \fI\%EZFIO\fP database. Hence,
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if the calculation crashes for any unexpected reason, the calculation
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can be restarted by running again the SCF with the same \fI\%EZFIO\fP
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database.
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.sp
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To start again a fresh SCF calculation, the MOs can be reset by
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running the qp_reset command.
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.sp
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The \fI\%DIIS\fP algorithm is implemented, as well as the \fI\%level\-shifting\fP
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method. If the SCF does not converge, try again with a higher value of
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\fBlevel_shift\fP\&.
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.sp
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Calls:
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.INDENT 0.0
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.INDENT 2.0
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.IP \(bu 2
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\fBcreate_guess()\fP
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.UNINDENT
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.INDENT 2.0
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.IP \(bu 2
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\fBorthonormalize_mos()\fP
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.UNINDENT
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.INDENT 2.0
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.IP \(bu 2
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\fBrun()\fP
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.UNINDENT
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.UNINDENT
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.sp
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Touches:
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.INDENT 0.0
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.INDENT 2.0
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.IP \(bu 2
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\fBfock_matrix_ao_alpha\fP
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.IP \(bu 2
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\fBfock_matrix_ao_alpha\fP
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.IP \(bu 2
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\fBfock_matrix_ao_alpha\fP
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.UNINDENT
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.INDENT 2.0
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.IP \(bu 2
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\fBfock_matrix_ao_alpha\fP
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.IP \(bu 2
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\fBmo_coef\fP
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.IP \(bu 2
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\fBlevel_shift\fP
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.UNINDENT
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.INDENT 2.0
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.IP \(bu 2
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\fBmo_coef\fP
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.IP \(bu 2
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\fBmo_label\fP
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.UNINDENT
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.UNINDENT
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.UNINDENT
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.UNINDENT
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.SH AUTHOR
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A. Scemama, E. Giner
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.SH COPYRIGHT
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2019, A. Scemama, E. Giner
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.\" Generated by docutils manpage writer.
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