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QuantumPackage/man/qp_convert_output_to_ezfio.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.
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.TH "QP_CONVERT_OUTPUT_TO_EZFIO" "1" "Feb 06, 2019" "2.0" "Quantum Package"
.SH NAME
qp_convert_output_to_ezfio \- | Quantum Package >
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This Python script uses the \fI\%resultsFile\fP Python library to gather the
geometry, AOs and MOs from output files of \fI\%GAMESS\fP or Gaussian, and
puts this data in an \fI\%EZFIO\fP database. Some constraints are necessary
in the output file : the run needs to be a single point HF, DFT or
CAS SCF\&.
.SH USAGE
.INDENT 0.0
.INDENT 3.5
.sp
.nf
.ft C
qp_convert_output_to_ezfio [\-o EZFIO_DIR] FILE
.ft P
.fi
.UNINDENT
.UNINDENT
.INDENT 0.0
.TP
.B \-o, \-\-output=EZFIO_DIR
Renames the \fI\%EZFIO\fP directory. If this option is not present, the
default name fill be \fBFILE.ezfio\fP
.UNINDENT
.sp
\fBNOTE:\fP
.INDENT 0.0
.INDENT 3.5
All the parameters of the wave functgion need to be presente in the
output file : complete description of the AO basis set, full set of
molecular orbitals, etc.
.sp
The following keywords are necessary for GAU$$IAN
.INDENT 0.0
.INDENT 3.5
.sp
.nf
.ft C
GFPRINT pop=Full
.ft P
.fi
.UNINDENT
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.UNINDENT
.UNINDENT
.SH EXAMPLE
.INDENT 0.0
.INDENT 3.5
.sp
.nf
.ft C
qp_convert_output_to_ezfio h2o.out \-o h2o
.ft P
.fi
.UNINDENT
.UNINDENT
.SH AUTHOR
A. Scemama, E. Giner
.SH COPYRIGHT
2019, A. Scemama, E. Giner
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