31 Commits

Author	SHA1	Message	Date
Abdallah Ammar	5a5071f248	fixed bug in nucl_aos	2023-06-22 18:26:52 +02:00
eginer	2c1812e5ca	fixed extrpolation energy in fci_tc_bi	2023-05-11 10:42:12 +02:00
eginer	5aab702257	removed stupid print in dft_utils_in_r/dm_in_r.irp.f	2023-02-21 18:20:15 +01:00
eginer	8817145e27	minor modifs	2023-02-13 20:12:33 +01:00
eginer	4472a6d9be	non_h_ints compiles	2023-02-06 19:00:35 +01:00
Emmanuel Giner	a65902aa33	fixed bug in Laplacians	2022-01-25 18:20:03 +01:00
Emmanuel Giner	699f655b89	added int grad	2021-10-25 10:35:22 +02:00
Emmanuel Giner	181636e8a5	added some gradients of mos transposed	2021-06-18 15:16:59 +02:00
Emmanuel Giner	b75ee98597	added other transposed gradients of AOs	2021-06-11 16:19:32 +02:00
Emmanuel Giner	ca2b58b495	fixed two rdms	2021-06-03 14:57:45 +02:00
Emmanuel Giner	4a6f7a3a92	added some stuffs for foboscf	2021-04-08 20:37:17 +02:00
Emmanuel Giner	5b8580fe2d	some cleaning	2021-01-02 15:40:03 +01:00
Emmanuel Giner	2c33bca408	minor changes	2020-10-28 11:24:32 +01:00
Emmanuel Giner	01b1ee3273	fixed bug in laplacians	2020-10-07 11:03:23 +02:00
Emmanuel Giner	ee267e27e9	minor modifs	2020-09-21 15:38:26 +02:00
Emmanuel Giner LCT	6db77c320b	parallel sections for dft_utils_in_r	2020-04-05 13:58:17 +02:00
Emmanuel Giner	192854f771	minor cleaning in dft_utils_in_r	2020-03-27 18:06:31 +01:00
Emmanuel Giner	50123076a0	cleaning and renamed a lot of stuffs in dft and density matrices	2020-03-23 01:19:30 +01:00
Emmanuel Giner	26474d9c46	cleaning in dft_utils_in_r	2020-03-22 21:59:21 +01:00
Emmanuel Giner LCT	2e32cd2267	changed some radiis for DFT	2019-08-30 20:00:29 +02:00
Emmanuel Giner LCT	a6bff0220f	added kinetic density	2019-06-13 19:07:01 +02:00
Emmanuel Giner LCT	244b130a72	added scan functional	2019-06-13 15:58:04 +02:00
Emmanuel Giner LCT	71c186e67a	added gradients of the squared of the total density	2019-06-04 19:35:09 +02:00
Emmanuel Giner LCT	76ead1cdfb	added ec_lyp	2019-05-28 19:31:47 +02:00
Emmanuel Giner LCT	35cdb13bd4	added some stuffs for getting the bielec integrals	2019-05-20 08:54:39 +02:00
Emmanuel Giner	02968f569e	fixed bug for dummy atoms X	2019-03-27 12:56:32 +01:00
Emmanuel Giner	b60c235623	added no core densities	2019-03-19 17:09:36 +01:00
Emmanuel Giner	e124406413	bug fixed in dev-lct	2019-03-12 16:27:48 +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	f4bff28cd1	Warnings in documentation	2019-01-29 17:09:08 +01:00
Anthony Scemama	24d9745056	Initial commit	2019-01-25 11:39:31 +01:00