Anthony Scemama c65ecce327 Develop manus (#14) ... * 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		2019-03-07 14:05:50 +01:00
..
source	Develop manus (#14)	2019-03-07 14:05:50 +01:00
_config.yml	Initial commit	2019-01-25 11:39:31 +01:00
.gitignore	Initial commit	2019-01-25 11:39:31 +01:00
INSTALL.md	Initial commit	2019-01-25 11:39:31 +01:00
Makefile	Included documentation	2019-01-25 14:54:38 +01:00
ref	added dft_one_e/README.rst	2019-02-04 13:14:05 +01:00
requirements.txt	Initial commit	2019-01-25 11:39:31 +01:00