38 Commits

Author	SHA1	Message	Date
Anthony Scemama	d4bebb07bc	Tuned selection	2020-05-15 15:57:34 +02:00
Anthony Scemama	0776f88604	Put back psi_average_norm_contrib_sorted in selection, but with 1.d-20	2020-05-15 15:26:15 +02:00
Anthony Scemama	18d8d45cfc	Match PT2 instead of rPT2	2020-05-15 15:20:54 +02:00
Anthony Scemama	602e9e6fe7	Working on normf	2020-05-11 11:17:03 +02:00
Anthony Scemama	7aa00c1fc3	Changed ncsu in ccecp	2020-05-07 00:40:26 +02:00
Anthony Scemama	f382a275a7	Improved selection dynamic weights	2020-04-22 01:56:00 +02:00
Anthony Scemama	a0e55498da	Fixed never stopping FCI	2020-04-06 00:03:59 +02:00
Anthony Scemama	4741f2f544	Blanks at end of line	2020-02-27 10:16:27 +01:00
Anthony Scemama	c50707568c	New weights in selection	2020-01-07 15:48:37 +01:00
Anthony Scemama	8a7d12efdf	Fixed	2019-12-17 11:36:10 +01:00
Anthony Scemama	0b2fe07290	New selection scheme with SA, variance and rPT2	2019-12-17 10:54:03 +01:00
Anthony Scemama	cc5543d5bf	Dynamic Davidson threshold	2019-11-26 10:22:07 +01:00
Anthony Scemama	bca317a415	Optimizations	2019-11-19 00:07:21 +01:00
Anthony Scemama	08d197ebbb	Optimizations	2019-11-18 20:06:05 +01:00
Anthony Scemama	0f8ea82d68	Don't recompute 1st Davidson iteration	2019-11-18 15:56:26 +01:00
Anthony Scemama	328672f6be	Comments	2019-10-30 15:28:46 +01:00
Anthony Scemama	35f7b26ec5	Fixed bug in get_d0	2019-10-29 12:15:20 +01:00
Anthony Scemama	b7fc1b94a6	Fixed bug in singles	2019-10-29 01:22:42 +01:00
Emmanuel Giner LCT	9ba571a910	removed generators bitmaks, and casscf with not continuous orbital windows is working	2019-10-24 19:02:42 +02:00
Emmanuel Giner LCT	40239f100c	Merge alors	2019-10-24 13:56:53 +02:00
Emmanuel Giner	e7834fa7c5	beginning to make work	2019-07-08 13:13:48 +02:00
Emmanuel Giner	b1c7c121b2	working on pert rdms	2019-07-05 15:39:27 +02:00
Emmanuel Giner	25b20651ba	fixed compilation bugs	2019-07-05 13:36:53 +02:00
Emmanuel Giner	fd118fcc75	beginning to compute perturbative rdm	2019-07-05 13:05:11 +02:00
Anthony Scemama	2f340f4841	CAS-CI with no vvvv	2019-06-24 15:32:26 +02:00
Anthony Scemama	c7dedf49ed	More efficient multi-state selection	2019-06-08 15:14:57 +02:00
Anthony Scemama	453cfa0b65	Improved weights	2019-06-05 15:07:36 +02:00
Anthony Scemama	04ca07a540	Modified weighted selection for exp	2019-06-04 18:13:52 +02:00
Anthony Scemama	6455b281ff	Compiles	2019-06-04 11:56:06 +02:00
Anthony Scemama	4a72ca6b12	Added switch for multiple selection weights, including variance	2019-06-04 11:20:00 +02:00
Anthony Scemama	122650e6d9	Dynamic weights for better selection	2019-05-27 12:08:50 +02:00
eginer	0d2a2fe327	pseudo check of the symmetry	2019-04-26 17:56:57 +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	8bd05b2c3f	Asynchronous ZMQ	2019-01-31 17:23:47 +01:00
Anthony Scemama	9b0d38fb7b	Reduced RAM in pt2 slaves	2019-01-31 11:26:13 +01:00
Anthony Scemama	0c88a04ec8	Tuned pt2_F	2019-01-28 12:46:08 +01:00
Anthony Scemama	de1ea90b1e	Fixed memory in pt2 slaves	2019-01-26 10:56:39 +01:00
Anthony Scemama	24d9745056	Initial commit	2019-01-25 11:39:31 +01:00