e54ec07e6b
warnings
2022-05-06 00:21:55 +02:00
b70dd91db9
Fix bad style
2022-05-06 00:18:23 +02:00
2ea9e50421
Fixed cppcheck
2022-05-06 00:15:40 +02:00
1889fed100
Fixed mo bug
2022-05-05 20:49:44 +02:00
5a833cf3f0
Restored dgemm for AO to MO in doc version
2022-05-05 16:25:32 +02:00
4367d03353
Fix typos in function names
2022-05-02 16:37:15 +02:00
5c5c13f5b3
Fix previous commit
2022-04-20 16:11:06 +02:00
e995d81b7e
Add Fortran interfaces in MOs
2022-04-20 15:56:10 +02:00
bac1eb33f0
Fixed configure for Nvidian compilers
2022-04-04 12:11:26 +02:00
91811079d3
Fixed bugs. Travis OK.
2022-03-28 18:29:29 +02:00
b9cd2ed1ab
Fix type error
2022-03-28 18:26:20 +02:00
bab87884cd
Accelerated HPC AO->MO transformation
2022-03-28 17:58:03 +02:00
1b0bfd40be
HPC version of AO->MO transformation
2022-03-28 17:37:50 +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
26fe759209
Added examples.org
2022-02-27 12:35:58 +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
7fe73e0104
Fix bug in fast AOs
2022-02-17 01:36:45 +01:00
cc4d0f62f8
Fix CI build
2022-02-16 19:49:05 +01:00
733d941c30
Optimized polynomials
2022-02-16 19:40:14 +01:00
e90e9a531c
Added HPC version of polynomials
2022-02-16 15:14:41 +01:00
7ab099f4f5
Prepare polynomials for HPC
2022-02-16 01:12:42 +01:00
1c681d4d7e
Rewrote AOs HPC in C
2022-02-16 00:21:37 +01:00
d83dad53cf
OpenMP in HPC version
2022-02-15 16:42:47 +01:00
685b7201fc
Accelerated AOs
2022-02-15 00:44:47 +01:00
v1j4y
8ed7a8b672
Added dim to factor_een and factor_een_deriv_e.
2022-02-11 17:35:07 +01:00
v1j4y
e2a678cc5c
Cleaned tmp_c and dtmp_c.
2022-02-11 17:31:17 +01:00
v1j4y
2f05df5109
Fixed een_rescaled_n_deriv_e.
2022-02-11 17:30:15 +01:00
v1j4y
367d0ff108
Fixed een_rescaled_n.
2022-02-11 17:19:36 +01:00
v1j4y
cf005084f1
Fixed een_rescaled_e_deriv_d.
2022-02-11 17:06:17 +01:00
v1j4y
a7ec3585a7
reorder indices for een_rescaled_e.
2022-02-11 16:19:31 +01:00
vijay
6e4b7f6722
Merge branch 'master' into reorder_indices_jastrow
2022-02-11 16:13:44 +01:00
bac6bf9cb8
Merge branch 'master' of github.com:TREX-CoE/qmckl
2022-02-11 16:07:37 +01:00
dcb392c0af
Swap indices 1..5 with points in AOs/MOs
2022-02-11 16:07:25 +01:00
v1j4y
2c7a1eb2c6
Fix factor_en_deriv_e.
2022-02-11 16:06:19 +01:00
vijay
82c5f54573
Merge branch 'master' into reorder_indices_jastrow
2022-02-11 15:58:56 +01:00
v1j4y
1bb1e1f7d3
Fix bug in calculation of en_distance_rescaled_deriv_e.
2022-02-11 15:50:58 +01:00
