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mirror of https://github.com/QuantumPackage/qp2.git synced 2024-12-22 20:34:58 +01:00
QuantumPackage/man/cisd.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 "CISD" "1" "Mar 07, 2019" "2.0" "Quantum Package"
.SH NAME
cisd \- | Quantum Package >
.
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.INDENT 0.0
.INDENT 3.5
Configuration Interaction with Single and Double excitations.
.sp
This program takes a reference Slater determinant of ROHF\-like occupancy,
.sp
and performs all single and double excitations on top of it, disregarding
spatial symmetry and compute the “n_states” lowest eigenstates of that CI
matrix (see \fBdeterminants n_states\fP).
.sp
This program can be useful in many cases:
.INDENT 0.0
.IP \(bu 2
\fBGround state calculation\fP: if even after a \fBcis()\fP calculation, natural
orbitals (see \fBsave_natorb()\fP) and then \fBscf()\fP optimization, you are not sure to have the lowest scf
solution,
do the same strategy with the \fBcisd()\fP executable instead of the \fBcis()\fP\ exectuable to generate the natural
orbitals as a guess for the \fBscf()\fP\&.
.IP \(bu 2
\fBExcited states calculations\fP: the lowest excited states are much likely to
be dominanted by single\- or double\-excitations.
Therefore, running a \fBcisd()\fP will save the “n_states” lowest states within
the CISD space
in the \fI\%EZFIO\fP directory, which can afterward be used as guess wave functions
for a further multi\-state fci calculation if you specify “read_wf” = True
before running the fci executable (see \fBdeterminants read_wf\fP).
Also, if you specify “s2_eig” = True, the cisd will only retain states
having the good value S^2 value
(see \fBdeterminants expected_s2\fP and \fBdeterminants s2_eig\fP).
If “s2_eig” = False, it will take the lowest n_states, whatever
multiplicity they are.
.sp
Note: if you would like to discard some orbitals, use
qp_set_mo_class to specify:
.INDENT 2.0
.IP \(bu 2
“core” orbitals which will be always doubly occupied
.IP \(bu 2
“act” orbitals where an electron can be either excited from or to
.IP \(bu 2
“del” orbitals which will be never occupied
.UNINDENT
.UNINDENT
.sp
Needs:
.INDENT 0.0
.INDENT 2.0
.IP \(bu 2
\fBread_wf\fP
.UNINDENT
.INDENT 2.0
.UNINDENT
.INDENT 2.0
.UNINDENT
.UNINDENT
.sp
Calls:
.INDENT 0.0
.INDENT 2.0
.IP \(bu 2
\fBrun()\fP
.UNINDENT
.INDENT 2.0
.UNINDENT
.INDENT 2.0
.UNINDENT
.UNINDENT
.sp
Touches:
.INDENT 0.0
.INDENT 2.0
.IP \(bu 2
\fBfock_matrix_ao_alpha\fP
.IP \(bu 2
\fBfock_matrix_ao_alpha\fP
.UNINDENT
.INDENT 2.0
.IP \(bu 2
\fBmo_coef\fP
.IP \(bu 2
\fBlevel_shift\fP
.UNINDENT
.INDENT 2.0
.IP \(bu 2
\fBmo_coef\fP
.IP \(bu 2
\fBread_wf\fP
.UNINDENT
.UNINDENT
.UNINDENT
.UNINDENT
.SH AUTHOR
A. Scemama, E. Giner
.SH COPYRIGHT
2019, A. Scemama, E. Giner
.\" Generated by docutils manpage writer.
.