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QuantumPackage/man/natural_orbitals.1
Anthony Scemama 49e9488f62
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
2019-02-22 19:19:58 +01:00

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.\" Man page generated from reStructuredText.
.
.TH "NATURAL_ORBITALS" "1" "Feb 06, 2019" "2.0" "Quantum Package"
.SH NAME
natural_orbitals \- | Quantum Package >
.
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.SH SUMMARY
.sp
To produce state\-average natural orbitals, run
.INDENT 0.0
.INDENT 3.5
.sp
.nf
.ft C
qp_run save_natorb file.ezfio
.ft P
.fi
.UNINDENT
.UNINDENT
.sp
The MOs will be replaced, so the two\-electron integrals and the wave
function are invalidated as well.
.SH EXTRACTING NATURAL ORBITALS
.sp
Once obtained the near FCI wave function, one can obtain many
Onquantities related to it. e of these quantities are the natural
Onorbitals which have the properties of diagonalizing the one\-body
Ondensity matrix:
.INDENT 0.0
.INDENT 3.5
.sp
.ce
\erho_{ij} = \edelta_{ij}
.ce 0
.UNINDENT
.UNINDENT
.sp
where the element of the one\-body density matrix \erho_{ij} is
define as:
.INDENT 0.0
.INDENT 3.5
.sp
.ce
\erho_{ij} = \elangle \ePsi | \eleft( a^{\edagger}_{j,\ealpha} a_{i,\ealpha} + a^{\edagger}_{j,\ebeta} a_{i,\ebeta} \eright) |\ \ePsi\ \erangle
.ce 0
.UNINDENT
.UNINDENT
.sp
These orbitals are in general known to be better than the usual HF
MOs as they are obtained from a correlated wave function. To use these
orbitals for future calculations, one has to replace the current MOs
by the natural orbitals. To do so, just run:
.INDENT 0.0
.INDENT 3.5
.sp
.nf
.ft C
qp_run save_natorb file.ezfio
.ft P
.fi
.UNINDENT
.UNINDENT
.SH HANDS ON
.sp
\fBIMPORTANT:\fP
.INDENT 0.0
.INDENT 3.5
As the MOs are changed, for the sake of coherence of future
calculations, the save_natorb program \fIautomatically removes the
current wave function\fP stored in the \fI\%EZFIO\fP database and replaces
it by a single Slater determinant corresponding to a HF occupation
of the new spin orbitals. Also, all the keywords to read the one\-
and two\-electron integrals on the MO basis are set to \fBNone\fP in
order to be sure to avoid reading integrals incompatible with the
current set of MOs\&.
.UNINDENT
.UNINDENT
.sp
\fBSEE ALSO:\fP
.INDENT 0.0
.INDENT 3.5
The documentation of the \fBsave_natorb()\fP program.
.UNINDENT
.UNINDENT
.SH AUTHOR
A. Scemama, E. Giner
.SH COPYRIGHT
2019, A. Scemama, E. Giner
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