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 |
|
v1j4y
|
64b30dc10e
|
Added elec date for en_pot. #41
|
2021-10-13 18:26:45 +02:00 |
|
v1j4y
|
cff6b8a47a
|
Added dimension of en_pot in definition. #41
|
2021-10-13 18:21:59 +02:00 |
|
v1j4y
|
a6e625016c
|
Added provider to repulsion in e_pot. #41
|
2021-10-13 18:13:13 +02:00 |
|
v1j4y
|
ca61af7a3d
|
Added providers for ee_pot and en_pot for e_pot. #41
|
2021-10-13 18:07:15 +02:00 |
|
v1j4y
|
7bf52f0e01
|
Fixed provider for potential energy. #41
|
2021-10-13 18:02:28 +02:00 |
|
v1j4y
|
dcc5f09724
|
Fixed provider for local_energy. #41
|
2021-10-13 17:56:33 +02:00 |
|
v1j4y
|
ca5c332d85
|
Fixed initialization of det_adj and det_value matrices. #41
|
2021-10-13 16:55:12 +02:00 |
|
v1j4y
|
578bc43268
|
Fix tests for det_inv_matrix. #41
|
2021-10-13 16:44:19 +02:00 |
|
v1j4y
|
befc1a75fa
|
Fix bug in det_inv_matrix dimension. #41
|
2021-10-13 16:44:00 +02:00 |
|
vijay
|
19b4f93a0b
|
Merge branch 'master' into wf_det_grad_cof
|
2021-10-13 16:18:21 +02:00 |
|
v1j4y
|
ecac090e61
|
Added todo to merge with master. #41
|
2021-10-13 15:25:27 +02:00 |
|
|
|
8d190de55a
|
Merge pull request #27 from PurplePachyderm/master
Integration of Verificarlo CI
|
2021-10-13 15:03:50 +02:00 |
|
Aurélien Delval
|
3cf86817f4
|
Fix merge issue with qmckl_ao.org
|
2021-10-13 15:01:23 +02:00 |
|
Aurélien Delval
|
c84deac647
|
Merge branch 'master' into master
|
2021-10-13 14:11:07 +02:00 |
|
Pablo de Oliveira Castro
|
9c2d01b33d
|
Typo in orgmode table
|
2021-10-13 13:19:35 +02:00 |
|
|
|
bae4692154
|
Merge pull request #47 from TREX-CoE/sherman-determinant
Sherman determinant
|
2021-10-13 12:17:11 +02:00 |
|
Pablo Oliveira
|
1859a2b6d7
|
Fix indentation
|
2021-10-13 12:03:18 +02:00 |
|
Pablo Oliveira
|
4f2e8b6d8e
|
Update determinant in the SM+WB splitting versions
|
2021-10-13 11:55:20 +02:00 |
|
