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e0abd84059
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Fix Cray fortran errors
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2024-02-23 16:37:31 +01:00 |
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b2395ece87
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Ordering problem in Fortran interface fixed
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2024-02-23 16:15:56 +01:00 |
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f745899f3a
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Replaced iso_c_binding by qmckl_constants
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2024-02-23 12:06:13 +01:00 |
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de98045fe4
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Simplifying Fortran
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2023-09-22 16:56:48 +02:00 |
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cbc8b9bd58
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Fixes in Fortran interface
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2023-09-11 17:05:41 +02:00 |
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9211bf576f
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Fix typo
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2023-06-14 11:45:39 +02:00 |
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53df240ca3
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Fix typo
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2023-06-14 11:44:00 +02:00 |
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15e3c7a4c8
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Trick to make MKL efficient on AMD
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2023-06-14 09:11:58 +02:00 |
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5093b2c35c
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HPC version of qmckl_compute_jastrow_champ_factor_een_deriv_e
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2023-04-11 16:20:56 +02:00 |
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e10c7584ff
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Improved tensors in qmcalk_blas:
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2023-03-16 16:52:01 +01:00 |
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c0131d5da4
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Improved en_distance
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2023-03-14 19:13:49 +01:00 |
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vijay
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eb27207bd9
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Merge branch 'master' into qmckl_dgemm_integration
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2022-09-22 09:51:31 +02:00 |
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e8c7a69c5a
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Add qmckl_adjugate_safe proxy function
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2022-08-22 17:31:15 +02:00 |
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e05b589e79
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Add qmckl_dgemm_safe proxy function
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2022-08-22 12:05:28 +02:00 |
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v1j4y
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9a5178b011
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Fixed indices caused by typo.
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2022-08-09 17:09:09 +02:00 |
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v1j4y
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e822694a56
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Protected qmckldgemm stuff with ifdefs.
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2022-08-09 16:11:40 +02:00 |
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v1j4y
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46a26c7028
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Added modified qmckl_blas including qmckl_dgemm_tiled_avx2 call.
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2022-08-09 16:01:48 +02:00 |
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1b846de413
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Check in malloc
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2022-07-07 18:25:49 +02:00 |
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94035929e4
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Fixed cppcheck
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2022-04-05 11:45:02 +02:00 |
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5ecb1d6326
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Faster AOs
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2022-03-21 18:32:39 +01:00 |
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ad86cb7d67
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Working on HPC version of AOs
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2022-02-25 20:39:20 +01:00 |
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ff526a18cb
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Fix Clang build
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2022-02-25 13:57:13 +01:00 |
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1a5b76157b
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Updated documentation
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2022-02-24 19:06:19 +01:00 |
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e90e9a531c
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Added HPC version of polynomials
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2022-02-16 15:14:41 +01:00 |
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4b36005ca0
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Added vectors and matrices in nucleus
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2022-01-23 19:07:27 +01:00 |
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18f9f96bcc
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Added vector/matrix/tensor types in blas
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2022-01-20 12:09:08 +01:00 |
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vijay
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bb83aa96f4
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Bug Fix : Adjugate4 (#56)
* Added chameleon support.
* Fixed bug in adjugate4.
* Better call to adjugate function.
* Removed debug print.
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2022-01-12 19:20:18 +01:00 |
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28dc3978f4
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Fix warnings
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2022-01-08 15:36:07 +01:00 |
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53e2e7bb05
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All tests pass without trexio
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2022-01-06 02:28:13 +01:00 |
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bd36ed0b48
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Update qmckl_blas
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2022-01-06 00:51:42 +01:00 |
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ff25969349
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Added Lapack for general determinants
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2021-12-12 20:02:43 +01:00 |
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60356cdbbb
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Removed DIR$
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2021-12-12 11:28:57 +01:00 |
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v1j4y
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20b8f2822e
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Renamed qmckl_invert to qmckl_adjoint. #41
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2021-10-29 08:45:14 +02:00 |
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v1j4y
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1869756ea4
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Verified Local energy with QMC=Chem for Be2. #41
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2021-10-26 19:13:20 +02:00 |
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v1j4y
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a2e420e9a5
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fixed blas . #41
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2021-10-21 19:49:47 +02:00 |
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vijay
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5824b2f240
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Merge branch 'master' into wf_det_grad_cof
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2021-10-17 19:43:53 +02:00 |
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d36810ce37
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Fix Fortran BLAS && -> .and.
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2021-10-17 17:57:15 +02:00 |
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v1j4y
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df6a2ade60
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Fixed merge. #41
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2021-10-15 10:22:47 +02:00 |
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vijay
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5a44ce39c2
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Merge branch 'master' into wf_det_grad_cof
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2021-10-15 07:57:17 +02:00 |
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1a713455f8
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Fixed DGEMM
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2021-10-14 21:53:00 +02:00 |
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v1j4y
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131e510291
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Removed walk_num from MO dims. #41
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2021-10-11 18:32:00 +02:00 |
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v1j4y
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fe72422918
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Added det value and adjoint. #41
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2021-10-07 14:13:40 +02:00 |
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v1j4y
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d24f268369
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Added test for invert. #41
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2021-10-07 14:01:40 +02:00 |
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v1j4y
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13c9c9f358
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Added fortran interface for qmckl_invert. #41
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2021-10-07 00:26:35 +02:00 |
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v1j4y
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00d85528c5
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Added alpha and beta det matrices. #41
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2021-10-06 17:59:44 +02:00 |
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v1j4y
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bb21cbed69
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Working on matrix inv. #41
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2021-10-04 22:45:44 +02:00 |
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v1j4y
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25bb2fd97e
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Fixed dimensions in call to DGEMM. #32
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2021-09-27 23:36:11 +02:00 |
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v1j4y
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ff5e7882d0
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Working on adding TransA and TransB to DGEMM. #32
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2021-09-27 18:16:51 +02:00 |
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v1j4y
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eaede28a73
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Tests pass for qmckl_dgemm. #32.
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2021-09-15 16:21:42 +02:00 |
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v1j4y
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cf3550b6b7
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Fixed some bugs, now compiles.
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2021-09-15 11:55:45 +02:00 |
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