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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
65 lines
1.6 KiB
Groff
65 lines
1.6 KiB
Groff
.\" Man page generated from reStructuredText.
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.TH "QP_SET_FROZEN_CORE" "1" "Feb 06, 2019" "2.0" "Quantum Package"
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.SH NAME
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qp_set_frozen_core \- | Quantum Package >
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.
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.nr rst2man-indent-level 0
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..
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. RE
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..
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.sp
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Automatically finds \fIn\fP, the number of core electrons. Calls
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qp_set_mo_class setting all MOs as \fBActive\fP, except the
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n/2 first ones which are set as \fBCore\fP\&. If pseudo\-potentials
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are used, all the MOs are set as \fBActive\fP\&.
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.sp
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For elements on the right of the periodic table, \fIqp_set_frozen_core\fP
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will work as expected. But for elements on the left, a small core will
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be chosen. For example, a Carbon atom will have 2 core electrons, but a
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Lithium atom will have zero.
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.SH USAGE
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.INDENT 0.0
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.INDENT 3.5
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.sp
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.nf
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.ft C
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qp_set_frozen_core [\-q] EZFIO_DIR
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.ft P
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.fi
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.UNINDENT
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.UNINDENT
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.INDENT 0.0
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.TP
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.B \-q
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Prints in the standard output the number of core electrons.
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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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