|
|
e8c7a69c5a
|
Add qmckl_adjugate_safe proxy function
|
2022-08-22 17:31:15 +02:00 |
|
|
|
e05b589e79
|
Add qmckl_dgemm_safe proxy function
|
2022-08-22 12:05:28 +02:00 |
|
|
|
1b846de413
|
Check in malloc
|
2022-07-07 18:25:49 +02:00 |
|
|
|
94035929e4
|
Fixed cppcheck
|
2022-04-05 11:45:02 +02:00 |
|
|
|
5ecb1d6326
|
Faster AOs
|
2022-03-21 18:32:39 +01:00 |
|
|
|
ad86cb7d67
|
Working on HPC version of AOs
|
2022-02-25 20:39:20 +01:00 |
|
|
|
ff526a18cb
|
Fix Clang build
|
2022-02-25 13:57:13 +01:00 |
|
|
|
1a5b76157b
|
Updated documentation
|
2022-02-24 19:06:19 +01:00 |
|
|
|
e90e9a531c
|
Added HPC version of polynomials
|
2022-02-16 15:14:41 +01:00 |
|
|
|
4b36005ca0
|
Added vectors and matrices in nucleus
|
2022-01-23 19:07:27 +01:00 |
|
|
|
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 |
|
|
|
28dc3978f4
|
Fix warnings
|
2022-01-08 15:36:07 +01:00 |
|
|
|
53e2e7bb05
|
All tests pass without trexio
|
2022-01-06 02:28:13 +01:00 |
|
|
|
bd36ed0b48
|
Update qmckl_blas
|
2022-01-06 00:51:42 +01:00 |
|
|
|
ff25969349
|
Added Lapack for general determinants
|
2021-12-12 20:02:43 +01:00 |
|
|
|
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 |
|
|
|
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 |
|
|
|
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 |
|
