34 Commits

Author	SHA1	Message	Date
Anthony Scemama	94035929e4	Fixed cppcheck	2022-04-05 11:45:02 +02:00
Anthony Scemama	5ecb1d6326	Faster AOs	2022-03-21 18:32:39 +01:00
Anthony Scemama	ad86cb7d67	Working on HPC version of AOs	2022-02-25 20:39:20 +01:00
Anthony Scemama	ff526a18cb	Fix Clang build	2022-02-25 13:57:13 +01:00
Anthony Scemama	1a5b76157b	Updated documentation	2022-02-24 19:06:19 +01:00
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	18f9f96bcc	Added vector/matrix/tensor types in blas	2022-01-20 12:09:08 +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	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	bd36ed0b48	Update qmckl_blas	2022-01-06 00:51:42 +01:00
Anthony Scemama	ff25969349	Added Lapack for general determinants	2021-12-12 20:02:43 +01:00
Anthony Scemama	60356cdbbb	Removed DIR$	2021-12-12 11:28:57 +01:00
v1j4y	20b8f2822e	Renamed qmckl_invert to qmckl_adjoint. #41	2021-10-29 08:45:14 +02:00
v1j4y	1869756ea4	Verified Local energy with QMC=Chem for Be2. #41	2021-10-26 19:13:20 +02:00
v1j4y	a2e420e9a5	fixed blas . #41	2021-10-21 19:49:47 +02:00
vijay	5824b2f240	Merge branch 'master' into wf_det_grad_cof	2021-10-17 19:43:53 +02:00
Anthony Scemama	d36810ce37	Fix Fortran BLAS && -> .and.	2021-10-17 17:57:15 +02:00
v1j4y	df6a2ade60	Fixed merge. #41	2021-10-15 10:22:47 +02:00
vijay	5a44ce39c2	Merge branch 'master' into wf_det_grad_cof	2021-10-15 07:57:17 +02:00
Anthony Scemama	1a713455f8	Fixed DGEMM	2021-10-14 21:53:00 +02:00
v1j4y	131e510291	Removed walk_num from MO dims. #41	2021-10-11 18:32:00 +02:00
v1j4y	fe72422918	Added det value and adjoint. #41	2021-10-07 14:13:40 +02:00
v1j4y	d24f268369	Added test for invert. #41	2021-10-07 14:01:40 +02:00
v1j4y	13c9c9f358	Added fortran interface for qmckl_invert. #41	2021-10-07 00:26:35 +02:00
v1j4y	00d85528c5	Added alpha and beta det matrices. #41	2021-10-06 17:59:44 +02:00
v1j4y	bb21cbed69	Working on matrix inv. #41	2021-10-04 22:45:44 +02:00
v1j4y	25bb2fd97e	Fixed dimensions in call to DGEMM. #32	2021-09-27 23:36:11 +02:00
v1j4y	ff5e7882d0	Working on adding TransA and TransB to DGEMM. #32	2021-09-27 18:16:51 +02:00
v1j4y	eaede28a73	Tests pass for qmckl_dgemm. #32.	2021-09-15 16:21:42 +02:00
v1j4y	cf3550b6b7	Fixed some bugs, now compiles.	2021-09-15 11:55:45 +02:00
v1j4y	42639bcbff	Added a TODO. #32	2021-09-07 16:43:25 +02:00
v1j4y	a41c67b94f	Working on qmckl_dgemm.	2021-09-07 16:36:26 +02:00