|
|
0c2ea40593
|
configure fixed in other directory
|
2021-11-17 17:41:21 +01:00 |
|
|
|
6a429eb981
|
Merge pull request #50 from fmgjcoppens/add_lds
Add support for rectangular matrixes to QMCkl/SMW kernels.
|
2021-11-17 14:12:29 +01:00 |
|
|
|
7d4292374f
|
Merge branch 'master' into add_lds
|
2021-11-17 14:07:47 +01:00 |
|
|
|
ec5a6baf4a
|
Merge pull request #42 from v1j4y/wf_det_grad_cof
Slater Determinant and Local Energy
|
2021-11-17 14:07:34 +01:00 |
|
|
|
f0779e4811
|
Merge branch 'master' into wf_det_grad_cof
|
2021-11-17 14:04:06 +01:00 |
|
|
|
8fec863631
|
Merge branch 'master' into add_lds
|
2021-11-17 14:03:24 +01:00 |
|
|
|
65495eb896
|
Improve configure
|
2021-11-09 18:59:46 +01:00 |
|
vijay
|
1852045be0
|
Merge branch 'master' into wf_det_grad_cof
|
2021-11-01 16:46:43 +01:00 |
|
|
|
4a63473eab
|
Automatic maintainer mode
|
2021-11-01 10:43:08 +01:00 |
|
vijay
|
fd4c19e68e
|
Merge branch 'master' into wf_det_grad_cof
|
2021-11-01 10:38:48 +01:00 |
|
|
|
970026c9a6
|
Removed QMCKL_DEVEL=1 in configure
|
2021-11-01 09:55:51 +01:00 |
|
Francois Coppens
|
2536c59432
|
Pass extra LDS parameter to allow for rectangular Slater matrices.
|
2021-10-29 16:32:12 +02:00 |
|
Francois Coppens
|
65974c50aa
|
Added determinant to Fortran interface
|
2021-10-29 16:31:54 +02:00 |
|
vijay
|
c01e41f87a
|
Merge branch 'master' into wf_det_grad_cof
|
2021-10-29 09:55:34 +02:00 |
|
v1j4y
|
b5c6e1d126
|
Renamed qmckl_invert to qmckl_adjoint. #41
|
2021-10-29 08:45:23 +02:00 |
|
v1j4y
|
20b8f2822e
|
Renamed qmckl_invert to qmckl_adjoint. #41
|
2021-10-29 08:45:14 +02:00 |
|
v1j4y
|
cd0db55f9d
|
Added cutoff for the calculation of PE. #41
|
2021-10-29 08:44:53 +02:00 |
|
|
|
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 |
|
