Quantum Package : a programming environment for wave function methods
https://quantumpackage.github.io/qp2/
49e9488f62
* 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 |
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| external | ||
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| man | ||
| ocaml | ||
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| share | ||
| src | ||
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| .gitattributes | ||
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| CITATION.cff | ||
| GITHUB.md | ||
| INSTALL.rst | ||
| LICENSE | ||
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| README.md | ||
| REPLACE | ||
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| quantum_package.rc | ||
README.md
Quantum Package
A programming environment for wave function methods
Getting started
Build status
- Master:
- Development branch :
- Documentation [