36 Commits

Author	SHA1	Message	Date
Anthony Scemama	6b4b7afbe4	Merge branch 'macos' into dev-stable	2023-10-23 15:30:35 +02:00
Anthony Scemama	905d88529f	Reduced memory in cholesky SCF	2023-07-07 17:47:51 +02:00
eginer	bb23d6a5b5	Fixed the pt_charges bug: ... + added the pt_charges integrals to the usual v_ne + added only the nuclei_pt_charge interaction to the usual nuclear_repulsion (and not the pt_charge_pt_charge interaction)	2023-06-12 13:36:01 +02:00
Anthony Scemama	caa11f20ea	Fixed singles when no beta exc	2023-06-10 11:56:07 +02:00
Anthony Scemama	0330ac6ccc	4idx transformation with cholesky	2023-05-04 15:50:40 +02:00
Anthony Scemama	c80ebe27b8	Introducing Cholesky-decomposed SCF	2023-04-28 11:39:53 +02:00
Anthony Scemama	5fb6ed0180	Added JSON in FCI	2023-04-24 00:50:07 +02:00
Anthony Scemama	94662d3da0	Introduced JSON	2023-04-21 15:11:50 +02:00
Anthony Scemama	d64dfb3d59	Python -> Python3	2023-04-18 12:45:15 +02:00
eginer	ef3a52f54d	added write_pt_charges.py	2023-02-23 16:38:40 +01:00
Anthony Scemama	9755fb812c	Merge branch 'master' into dev-stable	2023-02-15 16:42:51 +01:00
Anthony Scemama	e12f13598a	Fixed HCore guess with spherical MOs	2023-02-15 16:26:33 +01:00
eginer	c341718982	fixed the 10.hf.bats	2023-02-07 13:23:00 +01:00
eginer	cf0c8e75ae	added point charges test	2023-02-07 13:13:14 +01:00
Anthony Scemama	92ac2d2eea	Reset Huckel guess	2020-12-08 23:18:47 +01:00
Anthony Scemama	008d1b9e8f	Improved huckel guess	2020-12-08 20:37:20 +01:00
Anthony Scemama	18e0818e9d	Fixed tests	2020-11-11 16:54:41 +01:00
Anthony Scemama	7c100a1a2d	Symmetry	2020-11-11 15:51:19 +01:00
Anthony Scemama	6b2020d40d	Orthogonalize MOs	2020-11-11 10:26:36 +01:00
Anthony Scemama	6c930b70f5	Added restoration of symmetry	2020-11-11 01:12:52 +01:00
Anthony Scemama	3ec31857f9	Try to fix travis NaN	2020-08-28 23:57:11 +02:00
Anthony Scemama	811cdf86a6	updated tests	2020-05-26 11:00:35 +02:00
Anthony Scemama	f536aea568	updated tests	2020-05-26 09:52:06 +02:00
Anthony Scemama	bdc065a68f	Fixing tests	2020-05-26 02:52:10 +02:00
Anthony Scemama	a90b446beb	Fixed floating-point exceptions	2020-05-25 19:22:10 +02:00
Anthony Scemama	08089a4dad	Introduced screening.irp.f	2020-05-12 18:48:51 +02:00
Emmanuel Giner	c4ded9dcfb	added basis correction and test	2020-04-06 15:06:16 +02:00
Emmanuel Giner	f4fa819249	cleaning in dft	2020-03-30 17:40:24 +02:00
Anthony Scemama	5d6805f926	Fixing tests	2020-02-05 14:27:28 +01:00
Anthony Scemama	8af3e708ad	Fixing tests	2020-02-05 13:11:04 +01:00
Anthony Scemama	a812993d8c	Fixed tests	2020-02-05 11:48:44 +01:00
Emmanuel Giner LCT	40239f100c	Merge alors	2019-10-24 13:56:53 +02:00
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	489f9bd969	Fixed hf_energy	2019-02-06 16:49:32 +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