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https://github.com/QuantumPackage/qp2.git
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49e9488f62
* fixed laplacian of aos * corrected the laplacians of aos * added dft_one_e * added new feature for new dft functionals * changed the configure to add new functionals * changed the configure * added dft_one_e/README.rst * added README.rst in new_functionals * added source/programmers_guide/new_ks.rst * Thesis Yann * Added gmp installation in configure * improved qp_e_conv_fci * Doc * Typos * Added variance_max * Fixed completion in qp_create * modif TODO * fixed DFT potential for n_states gt 1 * improved pot pbe * trying to improve sr PBE * fixed potential pbe * fixed the vxc smashed for pbe sr and normal * Comments in selection * bug fixed by peter * Fixed bug with zero beta electrons * Update README.rst * Update e_xc_new_func.irp.f * Update links.rst * Update quickstart.rst * Update quickstart.rst * updated cipsi * Fixed energies of non-expected s2 (#9) * Moved diag_algorithm in Davdison
63 lines
1.6 KiB
Groff
63 lines
1.6 KiB
Groff
.\" Man page generated from reStructuredText.
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.TH "INTERFACES" "1" "Feb 06, 2019" "2.0" "Quantum Package"
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.SH NAME
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interfaces \- | Quantum Package >
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..
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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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