QuantumPackage/man/fcidump.1

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.TH "FCIDUMP" "1" "Mar 07, 2019" "2.0" "Quantum Package"
.SH NAME
fcidump \-  | Quantum Package >
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Produce a regular \fIFCIDUMP\fP file from the MOs stored in the \fI\%EZFIO\fP
directory.
.sp
To specify an active space, the class of the MOs have to set in the
\fI\%EZFIO\fP directory (see qp_set_mo_class).
.sp
The \fI\%fcidump\fP program supports 3 types of MO classes :
.INDENT 0.0
.IP \(bu 2
the \fIcore\fP orbitals which are always doubly occupied in the
calculation
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the \fIdeleted\fP orbitals that are never occupied in the calculation
.IP \(bu 2
the \fIactive\fP orbitals that are occupied with a varying number of
electrons
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Needs:
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\fBelec_beta_num\fP
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\fBezfio_filename\fP
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\fBcore_fock_operator\fP
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\fBelec_num\fP
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.INDENT 2.0
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\fBmo_two_e_integrals_in_map\fP
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\fBelec_alpha_num\fP
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\fBmo_one_e_integrals\fP
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\fBn_core_orb\fP
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.INDENT 2.0
.IP \(bu 2
\fBmo_integrals_threshold\fP
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\fBlist_inact\fP
.IP \(bu 2
\fBmo_integrals_map\fP
.IP \(bu 2
\fBcore_energy\fP
.UNINDENT
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.UNINDENT
.SH AUTHOR
A. Scemama, E. Giner
.SH COPYRIGHT
2019, A. Scemama, E. Giner
.\" Generated by docutils manpage writer.
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Initial commit 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 "FCIDUMP" "1" "Mar 07, 2019" "2.0" "Quantum Package"`
Initial commit 2019-01-25 11:39:31 +01:00			`.SH NAME`
			`fcidump \- \| Quantum Package >`
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			`.INDENT 0.0`
			`.INDENT 3.5`
Folder -> directory 2019-01-29 23:10:00 +01:00			`Produce a regular \fIFCIDUMP\fP file from the MOs stored in the \fI\%EZFIO\fP`
			`directory.`
Initial commit 2019-01-25 11:39:31 +01:00			`.sp`
Folder -> directory 2019-01-29 23:10:00 +01:00			`To specify an active space, the class of the MOs have to set in the`
			`\fI\%EZFIO\fP directory (see qp_set_mo_class).`
Included documentation 2019-01-25 14:54:22 +01:00			`.sp`
Folder -> directory 2019-01-29 23:10:00 +01:00			`The \fI\%fcidump\fP program supports 3 types of MO classes :`
Included documentation 2019-01-25 14:54:22 +01:00			`.INDENT 0.0`
			`.IP \(bu 2`
Folder -> directory 2019-01-29 23:10:00 +01:00			`the \fIcore\fP orbitals which are always doubly occupied in the`
			`calculation`
Included documentation 2019-01-25 14:54:22 +01:00			`.IP \(bu 2`
Folder -> directory 2019-01-29 23:10:00 +01:00			`the \fIdeleted\fP orbitals that are never occupied in the calculation`
Included documentation 2019-01-25 14:54:22 +01:00			`.IP \(bu 2`
Folder -> directory 2019-01-29 23:10:00 +01:00			`the \fIactive\fP orbitals that are occupied with a varying number of`
			`electrons`
Initial commit 2019-01-25 11:39:31 +01:00			`.UNINDENT`
			`.sp`
			`Needs:`
			`.INDENT 0.0`
			`.INDENT 2.0`
			`.IP \(bu 2`
Included documentation 2019-01-25 14:54:22 +01:00			`\fBelec_beta_num\fP`
			`.IP \(bu 2`
			`\fBezfio_filename\fP`
Initial commit 2019-01-25 11:39:31 +01:00			`.IP \(bu 2`
Included documentation 2019-01-25 14:54:22 +01:00			`\fBcore_fock_operator\fP`
Initial commit 2019-01-25 11:39:31 +01:00			`.IP \(bu 2`
Included documentation 2019-01-25 14:54:22 +01:00			`\fBelec_num\fP`
Initial commit 2019-01-25 11:39:31 +01:00			`.UNINDENT`
			`.INDENT 2.0`
			`.IP \(bu 2`
Included documentation 2019-01-25 14:54:22 +01:00			`\fBmo_two_e_integrals_in_map\fP`
Initial commit 2019-01-25 11:39:31 +01:00			`.IP \(bu 2`
Included documentation 2019-01-25 14:54:22 +01:00			`\fBelec_alpha_num\fP`
Initial commit 2019-01-25 11:39:31 +01:00			`.IP \(bu 2`
Included documentation 2019-01-25 14:54:22 +01:00			`\fBmo_one_e_integrals\fP`
Initial commit 2019-01-25 11:39:31 +01:00			`.IP \(bu 2`
Included documentation 2019-01-25 14:54:22 +01:00			`\fBn_core_orb\fP`
Initial commit 2019-01-25 11:39:31 +01:00			`.UNINDENT`
			`.INDENT 2.0`
			`.IP \(bu 2`
Included documentation 2019-01-25 14:54:22 +01:00			`\fBmo_integrals_threshold\fP`
			`.IP \(bu 2`
			`\fBlist_inact\fP`
			`.IP \(bu 2`
			`\fBmo_integrals_map\fP`
			`.IP \(bu 2`
			`\fBcore_energy\fP`
Initial commit 2019-01-25 11:39:31 +01:00			`.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.`
			`.`