48 Commits

Author	SHA1	Message	Date
Anthony Scemama	21336e0178	Working on e-n cusp	2023-03-14 14:59:14 +01:00
v1j4y	b1103a1ae5	Fixed tests.	2022-10-09 11:32:07 +02:00
v1j4y	86a92f2494	Added size_max for set determinant.	2022-10-09 00:03:45 +02:00
Anthony Scemama	368604633d	Moved rescale factors in Jastrow, removed kappa from names	2022-09-09 13:55:07 +02:00
Anthony Scemama	60ef0dc7a6	Redesign walkers	2022-08-07 15:28:00 +02:00
Anthony Scemama	2aa904bed9	auto-generation of providers	2022-08-02 14:12:58 +02:00
Anthony Scemama	6fb261d635	warnings	2022-04-05 11:15:42 +02:00
Anthony Scemama	731fded4a8	warnings	2022-04-05 11:03:30 +02:00
Anthony Scemama	9b1f648437	Accelerated AO->MO transformation	2022-03-28 16:53:36 +02:00
Anthony Scemama	e90e9a531c	Added HPC version of polynomials	2022-02-16 15:14:41 +01:00
Anthony Scemama	4b36005ca0	Added vectors and matrices in nucleus	2022-01-23 19:07:27 +01:00
Anthony Scemama	527b96e3df	Merge branch 'master' of github.com:TREX-CoE/qmckl	2022-01-17 16:11:51 +01:00
Anthony Scemama	91946f3ec4	Added size_max to elec_coord	2022-01-17 16:09:41 +01:00
vijay	bb83aa96f4	Bug Fix : Adjugate4 (#56) ... * Added chameleon support. * Fixed bug in adjugate4. * Better call to adjugate function. * Removed debug print.	2022-01-12 19:20:18 +01:00
Anthony Scemama	3083bf5e33	Null pointers	2022-01-08 15:42:40 +01:00
Anthony Scemama	28dc3978f4	Fix warnings	2022-01-08 15:36:07 +01:00
Anthony Scemama	53e2e7bb05	All tests pass without trexio	2022-01-06 02:28:13 +01:00
Anthony Scemama	d248a53ffa	Update qmckl_determinant	2022-01-06 01:04:20 +01:00
Anthony Scemama	ff25969349	Added Lapack for general determinants	2021-12-12 20:02:43 +01:00
v1j4y	b5c6e1d126	Renamed qmckl_invert to qmckl_adjoint. #41	2021-10-29 08:45:23 +02:00
v1j4y	1d9d6b0f65	Added getter for determinant of psi. #41	2021-10-27 14:00:04 +02:00
v1j4y	1869756ea4	Verified Local energy with QMC=Chem for Be2. #41	2021-10-26 19:13:20 +02:00
v1j4y	a49e9151e5	Added access function for adjoint matrix of determinant. #41	2021-10-25 21:51:27 +02:00
v1j4y	3f181fa596	Added dependency for MOs in determinant. #41	2021-10-25 19:11:03 +02:00
v1j4y	e2a9f9d7bb	Fixed bug in mo_vgl where ao_vgl was not given as dependency. #41	2021-10-25 18:45:06 +02:00
v1j4y	c3f0348f6a	Fixed merge. #41	2021-10-14 17:27:25 +02:00
v1j4y	dcc5f09724	Fixed provider for local_energy. #41	2021-10-13 17:56:33 +02:00
v1j4y	ca5c332d85	Fixed initialization of det_adj and det_value matrices. #41	2021-10-13 16:55:12 +02:00
v1j4y	befc1a75fa	Fix bug in det_inv_matrix dimension. #41	2021-10-13 16:44:00 +02:00
v1j4y	1efd6183d5	Fixed dimensions in tests. #41	2021-10-12 19:41:44 +02:00
v1j4y	713be68c2b	Working on tests for determinant. #41	2021-10-12 18:55:34 +02:00
v1j4y	b53b4afeab	Fixed bug in size of mo_index list. #41	2021-10-12 13:21:47 +02:00
v1j4y	2cf5366108	removed fermi_num. #41	2021-10-12 13:08:04 +02:00
v1j4y	8f550ab106	removed print. #41	2021-10-12 12:59:17 +02:00
v1j4y	eff9ed7954	Working on tests for determinants.#41	2021-10-12 12:58:53 +02:00
v1j4y	705af0b084	Working on local energy. #41	2021-10-11 16:06:23 +02:00
v1j4y	2959281a10	Removed qmckl_blas_func header. #41	2021-10-11 10:04:27 +02:00
v1j4y	3668851412	Improved calculation of MOs with one big dgemm. #41	2021-10-08 00:56:00 +02:00
v1j4y	fe72422918	Added det value and adjoint. #41	2021-10-07 14:13:40 +02:00
v1j4y	2735b31c12	Added alpha and beta matrices for all quantities. #41	2021-10-07 00:27:01 +02:00
v1j4y	00d85528c5	Added alpha and beta det matrices. #41	2021-10-06 17:59:44 +02:00
v1j4y	cf394ce171	Fixed bug in get_det_vgl, now compiles. #41	2021-10-06 17:29:53 +02:00
v1j4y	5a280e877f	removed pointer for type variable. #41	2021-10-06 16:49:21 +02:00
v1j4y	86ae704363	Improved doc. #41	2021-10-06 10:38:55 +02:00
v1j4y	d416c5dd77	Working on calculation of inverse. #41	2021-10-05 13:26:55 +02:00
v1j4y	bb21cbed69	Working on matrix inv. #41	2021-10-04 22:45:44 +02:00
v1j4y	59d4c91edf	Updated name change to header files. #41	2021-10-04 17:03:12 +02:00
v1j4y	77a6155bb0	Renamed file. #41	2021-10-04 16:53:15 +02:00