52 Commits

Author	SHA1	Message	Date
Anthony Scemama	2ea9e50421	Fixed cppcheck	2022-05-06 00:15:40 +02:00
Anthony Scemama	1889fed100	Fixed mo bug	2022-05-05 20:49:44 +02:00
Anthony Scemama	5a833cf3f0	Restored dgemm for AO to MO in doc version	2022-05-05 16:25:32 +02:00
Anthony Scemama	5c5c13f5b3	Fix previous commit	2022-04-20 16:11:06 +02:00
Anthony Scemama	e995d81b7e	Add Fortran interfaces in MOs	2022-04-20 15:56:10 +02:00
Anthony Scemama	91811079d3	Fixed bugs. Travis OK.	2022-03-28 18:29:29 +02:00
Anthony Scemama	b9cd2ed1ab	Fix type error	2022-03-28 18:26:20 +02:00
Anthony Scemama	bab87884cd	Accelerated HPC AO->MO transformation	2022-03-28 17:58:03 +02:00
Anthony Scemama	1b0bfd40be	HPC version of AO->MO transformation	2022-03-28 17:37:50 +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	dcb392c0af	Swap indices 1..5 with points in AOs/MOs	2022-02-11 16:07:25 +01:00
Anthony Scemama	4b36005ca0	Added vectors and matrices in nucleus	2022-01-23 19:07:27 +01:00
Anthony Scemama	91946f3ec4	Added size_max to elec_coord	2022-01-17 16:09:41 +01:00
Anthony Scemama	ba0c93d015	Bug in finalization of MO basis	2022-01-17 15:54:21 +01:00
Anthony Scemama	31e3ed9c41	Updated QMCkl for TREXIOv2.0	2022-01-06 18:54:31 +01:00
Anthony Scemama	53e2e7bb05	All tests pass without trexio	2022-01-06 02:28:13 +01:00
v1j4y	1869756ea4	Verified Local energy with QMC=Chem for Be2. #41	2021-10-26 19:13:20 +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
vijay	5a44ce39c2	Merge branch 'master' into wf_det_grad_cof	2021-10-15 07:57:17 +02:00
Anthony Scemama	2587a046de	Fixed #48	2021-10-14 21:40:14 +02:00
v1j4y	c3f0348f6a	Fixed merge. #41	2021-10-14 17:27:25 +02:00
vijay	07033b9b55	Merge branch 'master' into wf_det_grad_cof	2021-10-14 17:20:23 +02:00
Anthony Scemama	1e8e91b61b	Minor changes in mo	2021-10-14 16:45:40 +02:00
v1j4y	713be68c2b	Working on tests for determinant. #41	2021-10-12 18:55:34 +02:00
Anthony Scemama	f43a4ebff8	Reading MOs from TREXIO. Modified MOs API	2021-10-12 00:10:01 +02:00
v1j4y	5a875cbd2e	Corrected merge. #41	2021-10-11 23:15:11 +02:00
vijay	db7ceaddba	Merge branch 'master' into wf_det_grad_cof	2021-10-11 23:02:09 +02:00
v1j4y	131e510291	Removed walk_num from MO dims. #41	2021-10-11 18:32:00 +02:00
v1j4y	faba6a0cdc	Bug fix for modims.	2021-10-11 18:27:58 +02:00
v1j4y	3668851412	Improved calculation of MOs with one big dgemm. #41	2021-10-08 00:56:00 +02:00
v1j4y	d24f268369	Added test for invert. #41	2021-10-07 14:01:40 +02:00
v1j4y	5a280e877f	removed pointer for type variable. #41	2021-10-06 16:49:21 +02:00
v1j4y	5746487c2e	Fixed ordering in Doc. #32	2021-10-04 15:46:47 +02:00
v1j4y	f3a3c8f0b1	Improved doc for context. #32	2021-10-04 15:43:41 +02:00
v1j4y	e425b24303	Added context. #41	2021-10-04 15:42:22 +02:00
v1j4y	d8dea5e855	Fixed test. #32	2021-10-04 09:50:16 +02:00
v1j4y	0c0f8e53d0	Added test for MO but deactivated because slow. #32	2021-10-04 09:08:38 +02:00
v1j4y	4df8a5e066	Fixed bug in mo_coef dimensions.	2021-10-01 00:23:07 +02:00
v1j4y	f557035e28	Fixed bug in mo_dims.	2021-09-29 18:55:02 +02:00
v1j4y	296a2886ff	Added reading actual mo coef for testing. #32	2021-09-29 18:12:41 +02:00
v1j4y	25bb2fd97e	Fixed dimensions in call to DGEMM. #32	2021-09-27 23:36:11 +02:00
v1j4y	97749325b1	Removed TransA and TransB.	2021-09-27 22:37:51 +02:00
v1j4y	5220df5185	Checking ao -> mo.	2021-09-27 22:06:49 +02:00
v1j4y	d3311ec2d9	Testing provide mo.	2021-09-27 22:01:13 +02:00
v1j4y	922c52c36a	Compiles locally. #32	2021-09-27 18:41:01 +02:00
v1j4y	5a095c490d	Check whether MO basis has been initialized before computations. #32	2021-09-27 18:39:45 +02:00
v1j4y	c1c5a4a8aa	Provided function to check for MO basis. #32	2021-09-27 18:30:59 +02:00
v1j4y	ff124cb62c	Deactivate mo test atm.	2021-09-27 18:20:41 +02:00
v1j4y	a055732227	Fixed bug and working on tests for MOs. #32	2021-09-27 18:17:21 +02:00