Emiel Slootman
|
aaa03de9a4
|
Merge branch 'master' of https://github.com/EmielSlootman/qmckl
|
2025-04-16 23:11:06 +02:00 |
|
|
|
3cc87f8e72
|
Doc version with dgemm is broken
|
2025-04-16 22:42:34 +02:00 |
|
Emiel Slootman
|
bebb127f11
|
Merge branch 'master' of https://github.com/EmielSlootman/qmckl
|
2025-04-16 18:32:45 +02:00 |
|
Emiel Slootman
|
d2638ec697
|
force mo value inplace
|
2025-04-16 18:32:36 +02:00 |
|
|
|
6df0545dc0
|
introduced doc version of qmckl_compute_forces_mo_g
|
2025-04-16 18:21:03 +02:00 |
|
Emiel Slootman
|
cb41e57ad4
|
small 2-body fixes
|
2025-04-08 13:26:25 +02:00 |
|
Emiel Slootman
|
c88ab3bffb
|
warning pt2
|
2025-04-03 15:37:54 +02:00 |
|
Emiel Slootman
|
bd9542f686
|
fix warnings
|
2025-04-03 15:17:03 +02:00 |
|
Emiel Slootman
|
597294662e
|
Merge branch 'TREX-CoE:master' into master
|
2025-04-03 14:56:06 +02:00 |
|
|
|
8c07208e7d
|
Fix CI
|
2025-04-02 14:55:14 +02:00 |
|
|
|
16e5e8f98f
|
Merge branch 'master' into master
|
2025-04-02 14:53:28 +02:00 |
|
|
|
6b982c77d9
|
Fix BLAS/Lapack on CI
|
2025-04-02 14:48:10 +02:00 |
|
|
|
1452e8d316
|
Fixing CI
|
2025-04-02 14:42:30 +02:00 |
|
|
|
e2202ef19c
|
Add blas to guthub actions
|
2025-04-02 14:14:36 +02:00 |
|
|
|
504e2adcc5
|
Introduce --with-ifx
|
2025-04-02 14:05:17 +02:00 |
|
Emiel Slootman
|
b92dbef9ff
|
finished docs
|
2025-03-26 14:49:23 +01:00 |
|
Emiel Slootman
|
ea15951e07
|
forces documentation
|
2025-03-26 13:12:58 +01:00 |
|
Emiel Slootman
|
5ec7d358b8
|
finished documentation of single jastrow
|
2025-03-24 11:23:32 +01:00 |
|
|
|
fcacc6823a
|
restrict
|
2025-03-10 17:27:21 +01:00 |
|
|
|
04a01add99
|
hpc
|
2025-03-10 16:48:34 +01:00 |
|
|
|
3024ffdad9
|
dgemm in qmckl_compute_jastrow_champ_delta_p_g_hpc
|
2025-03-03 14:49:16 +01:00 |
|
|
|
9e0653e7fe
|
Introduced qmckl_compute_jastrow_champ_delta_p_g_hpc
|
2025-02-28 18:11:10 +01:00 |
|
|
|
1a92888884
|
Optimized qmckl_compute_forces_jastrow_delta_p_hpc
|
2025-02-28 13:23:35 +01:00 |
|
|
|
2aac09f482
|
Optimized qmckl_compute_forces_jastrow_delta_p_hpc
|
2025-02-26 17:51:54 +01:00 |
|
|
|
2438df280f
|
Introduced qmckl_compute_forces_jastrow_delta_p_hpc
|
2025-02-19 17:27:26 +01:00 |
|
|
|
2d2872dcef
|
dgemmized qmckl_compute_forces_dtmp_c_hpc
|
2025-02-19 16:11:12 +01:00 |
|
|
|
c04ce987d2
|
Introduced qmckl_compute_forces_jastrow_single_een_hpc
|
2025-02-19 15:43:43 +01:00 |
|
Emiel Slootman
|
ea28f4cadd
|
try with quad
|
2025-02-17 09:56:27 +01:00 |
|
Emiel Slootman
|
2f40ab7438
|
fix
|
2025-02-12 15:24:56 +01:00 |
|
Emiel Slootman
|
ca2be82107
|
...
|
2025-02-12 14:49:55 +01:00 |
|
Emiel Slootman
|
cfc2b16db5
|
opt
|
2025-02-12 13:02:58 +01:00 |
|
Emiel Slootman
|
040b7a3fe9
|
optimizations
|
2025-02-10 16:43:38 +01:00 |
|
Emiel Slootman
|
cf8eb9ffea
|
Merge branch 'master' of https://github.com/EmielSlootman/qmckl
|
2025-02-07 09:30:20 +01:00 |
|
Emiel Slootman
|
88e4a6b48c
|
memory
|
2025-02-07 09:30:09 +01:00 |
|
|
|
2ec57f996a
|
Try to solve qmckl_malloc
|
2025-02-05 18:25:52 +01:00 |
|
Emiel Slootman
|
45efa5cb5e
|
working for multiple walkers
|
2025-02-05 17:18:00 +01:00 |
|
Emiel Slootman
|
51e41b2b3c
|
optimizations
|
2025-02-05 12:44:32 +01:00 |
|
Emiel Slootman
|
7b3a8fd558
|
small things
|
2025-02-03 16:00:01 +01:00 |
|
Emiel Slootman
|
4b9e316253
|
fixes
|
2025-01-27 09:22:10 +01:00 |
|
Emiel Slootman
|
eef7fde6da
|
all working
|
2025-01-24 16:57:47 +01:00 |
|
Emiel Slootman
|
e269729c47
|
working mo gradient forces
|
2025-01-23 13:08:05 +01:00 |
|
Emiel Slootman
|
494c402cb4
|
3-body doc
|
2025-01-13 16:44:53 +01:00 |
|
Emiel Slootman
|
4c50aec603
|
starting documentation
|
2025-01-13 13:41:06 +01:00 |
|
Emiel Slootman
|
bb7342a52e
|
mo value force working
|
2025-01-06 15:25:47 +01:00 |
|
|
|
251e437f26
|
Merge branch 'master' of github.com:EmielSlootman/qmckl
|
2024-12-26 11:08:13 +01:00 |
|
Emiel Slootman
|
538a929632
|
some conflicts later...
|
2024-12-23 23:57:27 +01:00 |
|
|
|
4cd0ac754a
|
Merge branch 'orig'
|
2024-12-20 15:06:00 +01:00 |
|
|
|
641b8ea311
|
Fixed coord
|
2024-12-20 15:05:48 +01:00 |
|
|
|
80f7044a42
|
Fixed tests
|
2024-12-20 15:05:17 +01:00 |
|
|
|
ac5d5535e6
|
Fixed some tests in Jastrow-single
|
2024-12-20 14:44:38 +01:00 |
|
