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Anthony Scemama f5ecf72f5c
Develop manus (#8) 
* 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

* improved qp_e_conv_fci

* 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

* Delete mo_energy_expval.irp.broken

* bug fixed by peter

* Update README.rst

* Update e_xc_new_func.irp.f

* Update links.rst

* Update quickstart.rst

* Update quickstart.rst
2019-02-21 10:50:02 +01:00
bin
Merge branch 'master' of https://github.com/QuantumPackage/qp2
2019-02-11 15:52:59 +01:00
config
Typos
2019-02-08 09:44:16 +01:00
data
Initial commit
2019-01-25 11:39:31 +01:00
docs
Update quickstart.rst
2019-02-21 10:37:04 +01:00
etc
Fixed completion in qp_create
2019-02-11 10:45:16 +01:00
external
Added error messages in davidson slave
2019-01-25 17:02:44 +01:00
include
Initial commit
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lib
Added missing gitignore files
2019-01-25 16:40:01 +01:00
man
improved qp_e_conv_fci
2019-02-06 18:22:08 +01:00
ocaml
updated cipsi
2019-02-21 10:41:25 +01:00
plugins
Added missing gitignore files
2019-01-25 16:40:01 +01:00
scripts
Update e_xc_new_func.irp.f
2019-02-21 10:05:57 +01:00
share
Added missing gitignore files
2019-01-25 16:40:01 +01:00
src
updated cipsi
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tests
Initial commit
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.gitattributes
Initial commit
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.gitignore
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.travis.yml
Added external directory
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CITATION.cff
Initial commit
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configure
Merge branch 'develop' into develop-manus
2019-02-21 09:33:21 +01:00
GITHUB.md
README
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INSTALL.rst
Merge branch 'develop' into develop-manus
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LICENSE
Initial commit
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Makefile
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quantum_package.rc
Initial commit
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README.md
Added external directory
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REPLACE
Mono -> Single
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TODO
Merge branch 'develop' into develop-manus
2019-02-21 09:33:21 +01:00

README.md

Quantum Package

A programming environment for wave function methods

QP

Getting started

Build status

  • Master: master build status
  • Development branch : dev build status
  • Documentation [Doc Status

Credits

Description
Open-source programming environment for quantum chemistry specially designed for wave function methods. Its main goal is the development of determinant-driven selected CI methods and multi-reference PT2.
https://quantumpackage.github.io/qp2/
Readme AGPL-3.0 Cite this repository 63 MiB
Languages
Fortran 89.6%
OCaml 4.4%
Python 2.9%
C 1.6%
Shell 0.9%
Other 0.5%