bbf596bb4c
Fix AO bug in HPC
2023-08-24 10:14:37 +02:00
803f914fb3
Initialize ao_vgl to zero
2023-08-24 09:59:57 +02:00
1f3a08fa30
Avoid FPE in Jastrow GL
2023-08-23 14:32:33 +02:00
252baa4721
ao_num=30 in H2 example
2023-05-02 14:24:30 +02:00
21336e0178
Working on e-n cusp
2023-03-14 14:59:14 +01:00
4241461a20
Added ~ao_ang_mom~ and ~ao_nucl~
2023-03-13 17:06:41 +01:00
3f33db6887
Transposed en_distance
2023-03-13 15:32:35 +01:00
ffa7355299
make cutoff const in AO
2023-01-26 17:45:58 +01:00
da2d8f6250
1-body jastrow dimensioned by nucl type
2022-11-17 16:54:49 +01:00
50e6037f93
removed intrinsics header
2022-10-20 14:41:22 +02:00
99fb6269a5
Openmp in AOs if more than 16 points to compute
2022-10-13 11:53:49 +02:00
3e2ea5f2ca
Inline powers in AOs
2022-10-13 11:48:40 +02:00
485571f771
Added restrict in AOs sparse
2022-10-13 11:31:44 +02:00
1b02b49f51
Sparse AO contraction coefficients
2022-10-11 17:46:30 +02:00
4dd397f630
Test 5 in AO
2022-10-11 09:49:42 +02:00
5512c1b41c
Fixed bug in ao_value
2022-08-14 16:09:58 +02:00
60ef0dc7a6
Redesign walkers
2022-08-07 15:28:00 +02:00
2aa904bed9
auto-generation of providers
2022-08-02 14:12:58 +02:00
b8f0142597
Merge branch 'master' into fix-memory-leaks
2022-07-11 09:47:24 +02:00
e08456bd61
Introduced write_provider org functions
2022-07-09 13:11:20 +02:00
8ee9e9dcca
check mask in jastrow
2022-07-09 11:34:38 +02:00
daf85efe67
Fix some memory leaks in the tests
2022-07-08 17:43:11 +02:00
6ba83ee33f
Avoid duplicate storage of constant parameters in nucleus and electron
2022-07-08 09:43:42 +02:00
06e6221d33
Avoid duplicate storage of constant parameters in AO
2022-07-08 09:15:17 +02:00
cd6de216b8
Memory alignment in qmckl_malloc
2022-06-29 13:59:09 +02:00
d5fcd2e0fe
Intrinsics for AOs and alignment
2022-06-29 13:31:58 +02:00
1b6cf47f0d
Fixed bug in HPC version of AOs
2022-06-15 23:21:31 +02:00
28fe475425
Fix examples in doc
2022-06-15 19:17:05 +02:00
c0e82939ac
Switch for asm in AOs
2022-06-14 22:30:33 +02:00
07e1e44f05
Include assembly in qmckl_ao
2022-06-11 10:57:58 +02:00
ec7201783f
Possibility to compute only values
2022-05-10 19:18:19 +02:00
b2c5542031
Fixed bug in AO HPC
2022-05-06 11:30:21 +02:00
94035929e4
Fixed cppcheck
2022-04-05 11:45:02 +02:00
6fb261d635
warnings
2022-04-05 11:15:42 +02:00
9b1f648437
Accelerated AO->MO transformation
2022-03-28 16:53:36 +02:00
5ecb1d6326
Faster AOs
2022-03-21 18:32:39 +01:00
9124c9209a
Merge branch 'master' of github.com:TREX-CoE/qmckl
2022-03-11 13:16:48 +01:00
5b6f530255
Fix debug build
...
Added missing preprocessor wrapper
2022-03-01 14:17:38 +01:00
8b7b56b57b
Fix broken build
...
Recent HPC-related additions break the current build (make) process. This is because the HPC-related functions are not wrapped in the preprocessor ifdef statement.
2022-02-28 22:28:11 +01:00
22cd823edf
Working on generalized contractions
2022-02-27 23:31:52 +01:00
5e35df226a
Fortran interface
2022-02-27 11:18:26 +01:00
ad86cb7d67
Working on HPC version of AOs
2022-02-25 20:39:20 +01:00
b6a31b8c58
Optimize AOs
2022-02-25 16:30:16 +01:00
ff526a18cb
Fix Clang build
2022-02-25 13:57:13 +01:00
1a5b76157b
Updated documentation
2022-02-24 19:06:19 +01:00
d919c53c42
Fix bug in HPC AOs
2022-02-19 19:24:18 +01:00
73399e24ec
Fix fortran strings in trexio interface
2022-02-18 01:24:37 +01:00
c93e7828c5
Added qmckl_context_touch for benchmarking
2022-02-17 22:29:53 +01:00
22e281560e
Accelerate AOs in HPC
2022-02-17 15:37:57 +01:00
41c0effa10
Accelerated AOs in HPC
2022-02-17 12:36:16 +01:00
