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Author	SHA1	Message	Date
v1j4y	13c9c9f358	Added fortran interface for qmckl_invert. #41	2021-10-07 00:26:35 +02:00
Anthony Scemama	e5feaf9d0d	Merge branch 'master' into trexio	2021-10-06 23:44:19 +02:00
Anthony Scemama	af54e7a7dc	Checking context in SM	2021-10-06 23:44:06 +02:00
Anthony Scemama	9d67a29122	Read electrons from trexio	2021-10-06 23:34:58 +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
Anthony Scemama	97cdfa6df8	Prepare configure for trexio	2021-10-06 13:01:11 +02:00
vijay	e8be52e59b	Merge branch 'master' into wf_det_grad_cof	2021-10-06 10:39:13 +02:00
v1j4y	86ae704363	Improved doc. #41	2021-10-06 10:38:55 +02:00
Anthony Scemama	71ad7abb7f	Fixed #40	2021-10-06 10:35:43 +02:00
Anthony Scemama	6d19d416fa	Merge branch 'master' into master	2021-10-06 09:34:45 +02:00
Anthony Scemama	73c8400f0b	Merge pull request #31 from v1j4y/ao_mo_vj ... MOs	2021-10-06 09:30:47 +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
v1j4y	5e399a423e	Added det struct to context. #41	2021-10-04 16:52:13 +02:00
v1j4y	72777cb6a0	Merge branch 'ao_mo_vj' into wf_det_grad_cof	2021-10-04 15:46:59 +02:00
v1j4y	5746487c2e	Fixed ordering in Doc. #32	2021-10-04 15:46:47 +02:00
v1j4y	377ccf78e9	merge.	2021-10-04 15:46:02 +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	90a560138d	Initial commit. #41	2021-10-04 09:54:34 +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
vijay	5557187b0d	Merge branch 'master' into ao_mo_vj	2021-09-29 00:33:07 +02:00
Anthony Scemama	e180354cbc	Added MOs for CHBrClF	2021-09-29 00:25:50 +02:00
Anthony Scemama	1cf1956fa3	Merge branch 'master' of github.com:TREX-CoE/qmckl	2021-09-28 22:46:30 +02:00
Anthony Scemama	92b425fe85	Merge branch 'master' of github.com:TREX-CoE/qmckl	2021-09-28 22:36:44 +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
v1j4y	ff5e7882d0	Working on adding TransA and TransB to DGEMM. #32	2021-09-27 18:16:51 +02:00
v1j4y	a52d6683cc	Allow 0 beta electrons. #32	2021-09-27 17:18:43 +02:00
vijay	8db2c94d67	Merge branch 'master' into ao_mo_vj	2021-09-27 11:31:50 +02:00
vijay	eb15c66f6d	Merge pull request #37 from v1j4y/jastrow_update_vj ... Jastrow add missing Tests	2021-09-27 11:30:59 +02:00
v1j4y	8463793114	Fixed bug in factor_een_e_deriv_e. Now everything checks out.	2021-09-27 11:27:49 +02:00
v1j4y	d19fa51ded	Fixed bugs. Now gives the correct J_{een}.	2021-09-27 10:58:20 +02:00
Anthony Scemama	574ce713d2	Removed walk_num in AOs	2021-09-23 11:16:54 +02:00
Anthony Scemama	d3188937f7	Fix normalization in AOs	2021-09-23 10:47:08 +02:00