45 Commits

Author	SHA1	Message	Date
Anthony Scemama	21336e0178	Working on e-n cusp	2023-03-14 14:59:14 +01:00
Anthony Scemama	6da1b73442	Cleaning	2023-01-26 18:42:34 +01:00
v1j4y	b1103a1ae5	Fixed tests.	2022-10-09 11:32:07 +02:00
v1j4y	b925cac7e2	Added provide local energy.	2022-10-09 00:04:15 +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	bd299126c1	Fix tests	2022-05-20 19:22:56 +02:00
Anthony Scemama	e00e034497	Merge branch 'master' into add-python-api	2022-05-20 19:19:42 +02:00
Anthony Scemama	7fd6a7322a	Update local energy (size_max)	2022-05-04 17:47:06 +02:00
Anthony Scemama	6fb261d635	warnings	2022-04-05 11:15:42 +02:00
Anthony Scemama	9b1f648437	Accelerated AO->MO transformation	2022-03-28 16:53:36 +02:00
v1j4y	71b0bbfaff	Fix test for drift.	2022-02-11 15:28:11 +01:00
v1j4y	8ebcb63610	Bug Fix for icc. Fixes #60.	2022-02-11 14:50:42 +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	53e2e7bb05	All tests pass without trexio	2022-01-06 02:28:13 +01:00
v1j4y	ad9ae8daf9	Removed debug print from local energy. #41	2021-10-28 13:00:20 +02:00
v1j4y	466bd8c171	Added proper indices to drift vector. #41	2021-10-27 00:26:44 +02:00
v1j4y	1a3d37633a	Added dimensions to drift vector. #41	2021-10-27 00:23:46 +02:00
v1j4y	1869756ea4	Verified Local energy with QMC=Chem for Be2. #41	2021-10-26 19:13:20 +02:00
v1j4y	5ea5e83c6c	fixed debug comment. #41	2021-10-25 19:25:13 +02:00
v1j4y	a94f446dd0	Removed debug print. #41	2021-10-25 19:12:48 +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	b8886fee28	Removed walk_num from local energy mo_vgl. #41	2021-10-19 11:37:46 +02:00
v1j4y	2cca7c00dd	All functions look good. Need real tests. #41	2021-10-15 14:38:44 +02:00
v1j4y	4e877810da	Initialize local energy. #41	2021-10-15 14:00:36 +02:00
v1j4y	fade372e02	Added missing provider calls for ee_pot and en_pot. #41	2021-10-15 13:48:48 +02:00
v1j4y	4167f2a1c1	Added tests for ee_pot and en_pot. #41	2021-10-15 13:05:50 +02:00
v1j4y	0928f9ea14	Moved en_pot to electron. #41	2021-10-15 12:44:37 +02:00
v1j4y	c3f0348f6a	Fixed merge. #41	2021-10-14 17:27:25 +02:00
v1j4y	ed5ec3c729	Fixed ctx passing in e_pot. #41	2021-10-13 18:27:04 +02:00
v1j4y	a6e625016c	Added provider to repulsion in e_pot. #41	2021-10-13 18:13:13 +02:00
v1j4y	ca61af7a3d	Added providers for ee_pot and en_pot for e_pot. #41	2021-10-13 18:07:15 +02:00
v1j4y	7bf52f0e01	Fixed provider for potential energy. #41	2021-10-13 18:02:28 +02:00
v1j4y	dcc5f09724	Fixed provider for local_energy. #41	2021-10-13 17:56:33 +02:00
v1j4y	578bc43268	Fix tests for det_inv_matrix. #41	2021-10-13 16:44:19 +02:00
v1j4y	1efd6183d5	Fixed dimensions in tests. #41	2021-10-12 19:41:44 +02:00
v1j4y	7c58d89626	Implemented drift vector. #41	2021-10-11 21:40:54 +02:00
v1j4y	edc6e0a4f6	Added doc for the three energies. #41	2021-10-11 18:48:48 +02:00
v1j4y	1be1317210	Added local energy. #41	2021-10-11 18:39:18 +02:00
v1j4y	5e67d1a0a2	Done potential energy. #41	2021-10-11 17:47:19 +02:00
v1j4y	9d542238e3	Finished KE. #41	2021-10-11 17:37:25 +02:00
v1j4y	9722f09221	Add org file. #41	2021-10-11 16:12:14 +02:00