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81bc60eb58
* Fixed energies of non-expected s2 * Moved diag_algorithm in Davdison * Fixed travis * Added print_ci_vector * Documentation * Cleaned qp_set_mo_class.ml * Removed Core in taskserver * Frozen core for heavy atoms * Improved molden module * In sync with manus * Fixed some of the documentation errors
63 lines
1.6 KiB
Groff
63 lines
1.6 KiB
Groff
.\" Man page generated from reStructuredText.
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.TH "INTERFACES" "1" "Mar 06, 2019" "2.0" "Quantum Package"
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.SH NAME
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interfaces \- | Quantum Package >
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.sp
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A few interfaces to external codes are available.
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.SH * -> QUANTUM PACKAGE
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.INDENT 0.0
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.TP
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.B \fI\%GAMESS\fP / Gaussian
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Using the \fI\%resultsFile\fP Python library, the geometry and MOs can be read.
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This is useful to make calculations with CAS \- SCF orbitals
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.UNINDENT
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.SH QUANTUM PACKAGE -> *
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.INDENT 0.0
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.TP
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.B \fI\%Molden\fP
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3D plots of Molecular Orbitals
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.TP
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.B FCIDUMP
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Interface with the FCI \- QMC program \fI\%NECI\fP, or the semi\-stochastic
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Heat\-Bath CI program \fI\%Dice\fP\&.
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.UNINDENT
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.sp
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\fI\%QMCPack\fP / \fI\%CHAMP\fP /
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\fI\%QMC=Chem\fP
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Trial wave functions can be used for QMC, with or without pseudo\-potentials.
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These interfaces are provided as \fI\%external plugins\fP\&.
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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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