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qp2/man/rs_ks_scf.1

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2019-01-25 11:39:31 +01:00
.\" Man page generated from reStructuredText.
.
Develop (#15) * 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
2019-03-07 16:29:06 +01:00
.TH "RS_KS_SCF" "1" "Mar 07, 2019" "2.0" "Quantum Package"
Initial commit
2019-01-25 11:39:31 +01:00
.SH NAME
rs_ks_scf \- | Quantum Package >
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.INDENT 0.0
.INDENT 3.5
Produce \fIRange_separated_Kohn_Sham\fP MO orbital
output: mo_basis.mo_num mo_basis.mo_label mo_basis.ao_md5 mo_basis.mo_coef mo_basis.mo_occ
output: kohn_sham.energy
optional: mo_basis.mo_coef
.sp
Needs:
.INDENT 0.0
.INDENT 2.0
.IP \(bu 2
\fBio_mo_one_e_integrals\fP
.IP \(bu 2
\fBmu_erf_dft\fP
.UNINDENT
.INDENT 2.0
.IP \(bu 2
\fBdensity_for_dft\fP
.IP \(bu 2
\fBio_ao_one_e_integrals\fP
.UNINDENT
.INDENT 2.0
.IP \(bu 2
\fBread_wf\fP
.UNINDENT
.UNINDENT
.sp
Calls:
.INDENT 0.0
.INDENT 2.0
.IP \(bu 2
\fBcheck_coherence_functional()\fP
.IP \(bu 2
\fBcreate_guess()\fP
.UNINDENT
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\fBorthonormalize_mos()\fP
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\fBrun()\fP
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Touches:
.INDENT 0.0
.INDENT 2.0
.IP \(bu 2
\fBfock_matrix_ao_alpha\fP
.IP \(bu 2
\fBfock_matrix_ao_alpha\fP
.IP \(bu 2
\fBfock_matrix_ao_alpha\fP
.IP \(bu 2
\fBfock_matrix_ao_alpha\fP
.UNINDENT
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.IP \(bu 2
\fBmo_coef\fP
.IP \(bu 2
\fBdensity_for_dft\fP
.IP \(bu 2
\fBio_ao_one_e_integrals\fP
.IP \(bu 2
\fBio_mo_one_e_integrals\fP
.UNINDENT
.INDENT 2.0
.IP \(bu 2
\fBlevel_shift\fP
.IP \(bu 2
\fBmo_coef\fP
.IP \(bu 2
\fBmo_label\fP
.UNINDENT
.UNINDENT
.UNINDENT
.UNINDENT
.SH AUTHOR
A. Scemama, E. Giner
.SH COPYRIGHT
Included documentation
2019-01-25 14:54:22 +01:00
2019, A. Scemama, E. Giner
Initial commit
2019-01-25 11:39:31 +01:00
.\" Generated by docutils manpage writer.
.
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