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Quantum Package : a programming environment for wave function methods
https://quantumpackage.github.io/qp2/
c65ecce327
* 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 |
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| etc | ||
| external | ||
| include | ||
| lib | ||
| man | ||
| ocaml | ||
| plugins | ||
| scripts | ||
| share | ||
| src | ||
| tests | ||
| .gitattributes | ||
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| .travis.yml | ||
| CITATION.cff | ||
| configure | ||
| GITHUB.md | ||
| INSTALL.rst | ||
| LICENSE | ||
| Makefile | ||
| quantum_package.rc | ||
| README.md | ||
| REPLACE | ||
| TODO | ||
Quantum Package
A programming environment for wave function methods
Getting started
Build status
- Master:
- Development branch :
- Documentation [