19 Commits

Author	SHA1	Message	Date
Anthony Scemama	5df44b6b56	Removed Cryptokit	2023-02-24 18:05:45 +01:00
Emmanuel Giner	043543bc15	merged the threshold_sav	2021-12-17 18:32:35 +01:00
Anthony Scemama	4318b0a04b	OpenMP nested merged	2021-11-29 10:39:34 +01:00
Emmanuel Giner	9fd26ca1c8	added dav_dressed_ext_rout.irp.f	2021-09-28 00:30:10 +02:00
Anthony Scemama	906d96c4df	Simpler installation	2021-07-05 19:14:59 +02:00
Anthony Scemama	bd162a119c	Better documentation	2020-12-06 15:58:48 +01:00
Anthony Scemama	5f5b31ccf6	Add TODO	2020-12-04 14:31:05 +01:00
Anthony Scemama	6c6070e818	Travis with stages (#128) ... * Travis in stages * Changed ubuntu to bionic * updated travis scripts	2020-08-24 14:01:56 +02:00
Anthony Scemama	79f47d024b	First python3 3 working installation	2020-03-17 18:02:29 +01:00
Anthony Scemama	2db0173057	Merge branch 'master' into dev	2019-07-24 13:17:04 +02:00
Anthony Scemama	4e58fe7576	Typo	2019-07-24 08:12:22 +02:00
Anthony Scemama	a8dbea61d3	Fixed opam installation	2019-07-24 08:11:17 +02:00
Anthony Scemama	2794b889d5	Fixed travis	2019-07-01 12:14:52 +02:00
Anthony Scemama	51f81843a6	Updated documentation	2019-06-15 00:20:35 +02:00
Anthony Scemama	720a63aadf	Bubblewrap and libcap install scripts	2019-06-05 17:28:15 +02:00
Anthony Scemama	09eab3db06	Removed core	2019-03-13 15:49:57 +01:00
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
Anthony Scemama	35143c336e	Error messages	2019-02-04 13:14:57 +01:00
Anthony Scemama	24d9745056	Initial commit	2019-01-25 11:39:31 +01:00