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mirror of https://github.com/QuantumPackage/qp2.git synced 2024-06-18 03:05:34 +02:00
QuantumPackage/man/fci.1
Anthony Scemama 8b22e38c9c
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

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.\" Man page generated from reStructuredText.
.
.TH "FCI" "1" "Mar 07, 2019" "2.0" "Quantum Package"
.SH NAME
fci \- | Quantum Package >
.
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.INDENT 0.0
.INDENT 3.5
Selected Full Configuration Interaction with stochastic selection
and PT2.
.sp
This program performs a CIPSI\-like selected CI using a
stochastic scheme for both the selection of the important Slater
determinants and the computation of the PT2 correction. This
CIPSI\-like algorithm will be performed for the lowest states of
the variational space (see \fBdeterminants n_states\fP). The
FCI program will stop when reaching at least one the two following
conditions:
.INDENT 0.0
.IP \(bu 2
number of Slater determinants > \fBdeterminants n_det_max\fP
.IP \(bu 2
abs(PT2) less than \fBperturbation pt2_max\fP
.UNINDENT
.sp
The following other options can be of interest:
.INDENT 0.0
.TP
.B \fBdeterminants read_wf\fP
When set to \fBfalse\fP, the program starts with a ROHF\-like Slater
determinant as a guess wave function. When set to \fBtrue\fP, the
program starts with the wave function(s) stored in the \fI\%EZFIO\fP
directory as guess wave function(s).
.TP
.B \fBdeterminants s2_eig\fP
When set to \fBtrue\fP, the selection will systematically add all the
necessary Slater determinants in order to have a pure spin wave
function with an \ewidehat{S^2} value corresponding to
\fBdeterminants expected_s2\fP\&.
.UNINDENT
.sp
For excited states calculations, it is recommended to start with
cis or cisd guess wave functions, eventually in
a restricted set of MOs, and to set \fBdeterminants s2_eig\fP
to \fBtrue\fP\&.
.sp
Needs:
.INDENT 0.0
.INDENT 2.0
.IP \(bu 2
\fBpsi_coef\fP
.IP \(bu 2
\fBis_zmq_slave\fP
.UNINDENT
.INDENT 2.0
.IP \(bu 2
\fBdo_pt2\fP
.IP \(bu 2
\fBmo_two_e_integrals_in_map\fP
.UNINDENT
.INDENT 2.0
.IP \(bu 2
\fBpsi_det\fP
.UNINDENT
.UNINDENT
.sp
Calls:
.INDENT 0.0
.INDENT 2.0
.IP \(bu 2
\fBrun_cipsi()\fP
.UNINDENT
.INDENT 2.0
.IP \(bu 2
\fBrun_stochastic_cipsi()\fP
.UNINDENT
.INDENT 2.0
.UNINDENT
.UNINDENT
.sp
Touches:
.INDENT 0.0
.INDENT 2.0
.IP \(bu 2
\fBci_electronic_energy\fP
.IP \(bu 2
\fBci_electronic_energy\fP
.IP \(bu 2
\fBci_energy\fP
.IP \(bu 2
\fBci_electronic_energy\fP
.IP \(bu 2
\fBn_det\fP
.IP \(bu 2
\fBn_iter\fP
.IP \(bu 2
\fBpsi_occ_pattern\fP
.UNINDENT
.INDENT 2.0
.IP \(bu 2
\fBc0_weight\fP
.IP \(bu 2
\fBpsi_coef\fP
.IP \(bu 2
\fBpsi_det_sorted_bit\fP
.IP \(bu 2
\fBpsi_det\fP
.IP \(bu 2
\fBpsi_det_size\fP
.IP \(bu 2
\fBpsi_det_sorted_bit\fP
.UNINDENT
.INDENT 2.0
.IP \(bu 2
\fBpsi_energy\fP
.IP \(bu 2
\fBpsi_occ_pattern\fP
.IP \(bu 2
\fBpsi_energy\fP
.IP \(bu 2
\fBpt2_stoch_istate\fP
.IP \(bu 2
\fBstate_average_weight\fP
.IP \(bu 2
\fBthreshold_generators\fP
.UNINDENT
.UNINDENT
.UNINDENT
.UNINDENT
.SH AUTHOR
A. Scemama, E. Giner
.SH COPYRIGHT
2019, A. Scemama, E. Giner
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