mirror of
https://github.com/QuantumPackage/qp2.git
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8b22e38c9c
* 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 * Add print_ci_vector in tools (#11) * 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 * Merge develop-toto and manus (#12) * 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 * Develop toto (#13) * 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 * Develop manus (#14) * modified printing for rpt2 * Comment * Fixed plugins * Scripting for functionals * Documentation * Develop (#10) * 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 * some modifs * modified gfortran_debug.cfg * fixed automatization of functionals * modified e_xc_general.irp.f * minor modifs in ref_bitmask.irp.f * modifying functionals * rs_ks_scf and ks_scf compiles with the automatic handling of functionals * removed prints * fixed configure * fixed the new functionals * Merge toto * modified automatic functionals * Changed python into python2 * from_xyz suppressed * Cleaning repo * Update README.md * Update README.md * Contributors * Update GITHUB.md * bibtex
103 lines
2.1 KiB
Groff
103 lines
2.1 KiB
Groff
.\" Man page generated from reStructuredText.
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.TH "SAVE_NATORB" "1" "Mar 07, 2019" "2.0" "Quantum Package"
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.SH NAME
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save_natorb \- | Quantum Package >
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.nr rst2man-indent-level 0
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level margin: \\n[rst2man-indent\\n[rst2man-indent-level]]
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..
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.de1 INDENT
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.\" .rstReportMargin pre:
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. RS \\$1
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. nr rst2man-indent\\n[rst2man-indent-level] \\n[an-margin]
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. nr rst2man-indent-level +1
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.\" .rstReportMargin post:
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.de UNINDENT
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. RE
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..
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.INDENT 0.0
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.INDENT 3.5
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Save natural MOs into the \fI\%EZFIO\fP\&.
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.sp
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This program reads the wave function stored in the \fI\%EZFIO\fP directory,
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extracts the corresponding natural orbitals and setd them as the new
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MOs\&.
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.sp
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If this is a multi\-state calculation, the density matrix that produces
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the natural orbitals is obtained from an average of the density
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matrices of each state with the corresponding
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\fBdeterminants state_average_weight\fP
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.sp
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\fBread_wf\fP
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.INDENT 2.0
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.sp
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.IP \(bu 2
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\fBezfio_set_mo_one_e_ints_io_mo_integrals_e_n()\fP
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.IP \(bu 2
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\fBezfio_set_mo_one_e_ints_io_mo_integrals_kinetic()\fP
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.IP \(bu 2
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\fBezfio_set_mo_one_e_ints_io_mo_integrals_pseudo()\fP
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.IP \(bu 2
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\fBezfio_set_mo_one_e_ints_io_mo_one_e_integrals()\fP
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.IP \(bu 2
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\fBezfio_set_mo_two_e_ints_io_mo_two_e_integrals()\fP
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.UNINDENT
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.INDENT 2.0
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.IP \(bu 2
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\fBsave_natural_mos()\fP
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.IP \(bu 2
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\fBsave_ref_determinant()\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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\fBmo_occ\fP
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.UNINDENT
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.INDENT 2.0
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.IP \(bu 2
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\fBread_wf\fP
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.UNINDENT
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.INDENT 2.0
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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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