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mirror of https://github.com/TREX-CoE/qmckl.git synced 2024-12-25 05:43:56 +01:00
Commit Graph

993 Commits

Author SHA1 Message Date
cc4382997a Improved autoconf scripts 2021-10-28 17:58:15 +02:00
v1j4y
ad9ae8daf9 Removed debug print from local energy. #41 2021-10-28 13:00:20 +02:00
v1j4y
1d9d6b0f65 Added getter for determinant of psi. #41 2021-10-27 14:00:04 +02:00
v1j4y
466bd8c171 Added proper indices to drift vector. #41 2021-10-27 00:26:44 +02:00
v1j4y
1a3d37633a Added dimensions to drift vector. #41 2021-10-27 00:23:46 +02:00
v1j4y
1869756ea4 Verified Local energy with QMC=Chem for Be2. #41 2021-10-26 19:13:20 +02:00
v1j4y
a49e9151e5 Added access function for adjoint matrix of determinant. #41 2021-10-25 21:51:27 +02:00
v1j4y
5ea5e83c6c fixed debug comment. #41 2021-10-25 19:25:13 +02:00
v1j4y
a94f446dd0 Removed debug print. #41 2021-10-25 19:12:48 +02:00
v1j4y
3f181fa596 Added dependency for MOs in determinant. #41 2021-10-25 19:11:03 +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
v1j4y
e80c8d51ed Added AO Normalization in trexio read. #41 2021-10-25 15:29:08 +02:00
v1j4y
a2e420e9a5 fixed blas . #41 2021-10-21 19:49:47 +02:00
v1j4y
9c68623e0e Merge branch 'wf_det_grad_cof' of https://github.com/v1j4y/qmckl into wf_det_grad_cof 2021-10-19 11:37:54 +02:00
v1j4y
b8886fee28 Removed walk_num from local energy mo_vgl. #41 2021-10-19 11:37:46 +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
2cca7c00dd All functions look good. Need real tests. #41 2021-10-15 14:38:44 +02:00
v1j4y
4e877810da Initialize local energy. #41 2021-10-15 14:00:36 +02:00
v1j4y
fade372e02 Added missing provider calls for ee_pot and en_pot. #41 2021-10-15 13:48:48 +02:00
v1j4y
4167f2a1c1 Added tests for ee_pot and en_pot. #41 2021-10-15 13:05:50 +02:00
v1j4y
0928f9ea14 Moved en_pot to electron. #41 2021-10-15 12:44:37 +02:00
6d3eb35b7f style for documentation 2021-10-15 12:09:48 +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
7538a879fc Fix documentation 2021-10-14 21:57:28 +02:00
1a713455f8 Fixed DGEMM 2021-10-14 21:53:00 +02:00
b3e3b0b6dc Fixing build 2021-10-14 21:45:30 +02:00
284145be65 Merge branch 'master' of github.com:TREX-CoE/qmckl 2021-10-14 21:44:02 +02:00
1cb4365a29 Merge branch 'master' of github.com:TREX-CoE/qmckl 2021-10-14 21:40:51 +02:00
2587a046de Fixed #48 2021-10-14 21:40:14 +02:00
08f13d29b4 Cleaning tangle 2021-10-14 21:39:08 +02:00
4a3a169e03 Less verbose output when tangling 2021-10-14 19:53:00 +02:00
f2b1c76e39
Update gh-pages.yml 2021-10-14 19:49:07 +02:00
f8e80b2113 Remove unused variables 2021-10-14 18:54:48 +02:00
acb034e88b Remove annoying warning in debug 2021-10-14 18:53:31 +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
7ea06ffcce README 2021-10-14 17:07:16 +02:00
f04981edd8
Merge pull request #45 from TREX-CoE/trexio
Trexio
2021-10-14 16:49:23 +02:00
1e8e91b61b Minor changes in mo 2021-10-14 16:45:40 +02:00
8fb59bce14 Merge branch 'trexio' of github.com:TREX-CoE/qmckl into trexio 2021-10-14 16:33:06 +02:00
86c8187d7e Fix broken builds 2021-10-14 16:32:58 +02:00
ef25dd3c2e
Update test-build.yml 2021-10-14 16:17:48 +02:00
c434f9507c
Update test-build.yml 2021-10-14 16:14:22 +02:00
b8f01737ea Merge branch 'trexio' of github.com:TREX-CoE/qmckl into trexio 2021-10-14 11:57:00 +02:00
7b5a80e3d5 Use new trexio 2021-10-14 11:08:30 +02:00
c4467abb28 Merge branch 'master' into trexio 2021-10-14 10:52:35 +02:00
4e36bba278 Fixed distcheck with updated trexio 2021-10-14 10:50:51 +02:00
v1j4y
ed5ec3c729 Fixed ctx passing in e_pot. #41 2021-10-13 18:27:04 +02:00