|
|
db13db8afa
|
Enable FPE tracking
|
2023-06-29 15:56:11 +02:00 |
|
|
|
5228c287ad
|
Fix #110
|
2023-06-21 14:42:40 +02:00 |
|
|
|
9211bf576f
|
Fix typo
|
2023-06-14 11:45:39 +02:00 |
|
|
|
53df240ca3
|
Fix typo
|
2023-06-14 11:44:00 +02:00 |
|
|
|
15e3c7a4c8
|
Trick to make MKL efficient on AMD
|
2023-06-14 09:11:58 +02:00 |
|
|
|
cf14f1c32b
|
Merge branch 'master' of github.com:TREX-CoE/qmckl
|
2023-05-26 09:51:52 +02:00 |
|
|
|
dee0054c34
|
More compact error checking in Jastrow
|
2023-05-26 09:51:15 +02:00 |
|
|
|
42d89b6e2f
|
Delete devskim.yml
|
2023-05-25 03:00:33 +02:00 |
|
|
|
e3f99d0030
|
Jastrow ee and en OK in QMC=Chem
|
2023-05-25 01:38:50 +02:00 |
|
|
|
edbe33f40f
|
Updated tests for Jastrow with kappa=0.6
|
2023-05-25 01:12:05 +02:00 |
|
|
|
1e4bf9631f
|
Tests for qmckl_distance_rescaled
|
2023-05-24 23:56:19 +02:00 |
|
|
|
5c019b06e3
|
Fixed sign error in jastrow gradient
|
2023-05-24 12:41:45 +02:00 |
|
|
|
04d599649b
|
Rewrote
qmckl_compute_jastrow_champ_factor_ee_gl_hpc
|
2023-05-24 11:32:23 +02:00 |
|
|
|
7987d6a18a
|
Renamed deriv_e in to gl
|
2023-05-24 11:12:15 +02:00 |
|
|
|
19a0a4a675
|
Rewrote Jastrow ee
|
2023-05-23 13:49:26 +02:00 |
|
|
|
cfda515885
|
Improved HPC jastrow fee
|
2023-05-23 09:51:55 +02:00 |
|
|
|
92705b7c87
|
Debugging Jastrow
|
2023-05-22 19:15:17 +02:00 |
|
|
|
95b579dfc8
|
More flexibility in setting Jastrow
|
2023-05-19 16:35:05 +02:00 |
|
|
|
252baa4721
|
ao_num=30 in H2 example
|
2023-05-02 14:24:30 +02:00 |
|
|
|
7bec8b7984
|
Improved HPC of jastrow deriv
|
2023-04-11 19:16:14 +02:00 |
|
|
|
b0bec3bc6c
|
Improved HPC of jastrow deriv
|
2023-04-11 18:51:05 +02:00 |
|
|
|
5093b2c35c
|
HPC version of qmckl_compute_jastrow_champ_factor_een_deriv_e
|
2023-04-11 16:20:56 +02:00 |
|
|
|
2153cfccf6
|
Optimized Jasrow
|
2023-03-31 19:58:30 +02:00 |
|
|
|
e4023b426e
|
Fixed address sanitizer
|
2023-03-31 19:20:25 +02:00 |
|
|
|
78cf825219
|
Caching of tangled files for better behvior of make
|
2023-03-31 15:10:30 +02:00 |
|
|
|
5ae8828684
|
Jastrow OK
|
2023-03-31 14:41:32 +02:00 |
|
|
|
daddb57200
|
Total jastrow value
|
2023-03-31 13:37:35 +02:00 |
|
|
|
0c35d11165
|
Total value of the Jastrow
|
2023-03-30 18:17:33 +02:00 |
|
|
|
0c136ab950
|
Renamed Jastrow into Jastrow_champ
|
2023-03-30 17:07:11 +02:00 |
|
|
|
fdf6b905bb
|
Working on Jastrow
|
2023-03-30 12:34:17 +02:00 |
|
|
|
2ecfc55dbc
|
Added eN cusp fitting in MOs
|
2023-03-17 14:54:58 +01:00 |
|
|
|
e10c7584ff
|
Improved tensors in qmcalk_blas:
|
2023-03-16 16:52:01 +01:00 |
|
|
|
c0131d5da4
|
Improved en_distance
|
2023-03-14 19:13:49 +01:00 |
|
|
|
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 |
|
|
|
44c4c6c6d5
|
qmckl_mo_basis_select_mo is qmckl_exit_code, not bool
|
2023-03-09 11:01:55 +01:00 |
|
|
|
c715f3e31f
|
Cleaning in Jastrow
|
2023-03-07 14:42:54 +01:00 |
|
|
|
b269cd7403
|
Documentation
|
2023-03-05 23:38:34 +01:00 |
|
|
|
da70f7a032
|
Fixed Fortran dependencies in parallel builds
|
2023-03-02 11:10:44 +01:00 |
|
|
|
3ebb304218
|
Merge branch 'master' of github.com:TREX-CoE/qmckl
|
2023-03-02 10:10:49 +01:00 |
|
|
|
71ea32ef2e
|
Cleaning Jastrow
|
2023-03-01 15:36:49 +01:00 |
|
|
|
ea21ec2ef7
|
Removed GPU from Jastrow
|
2023-03-01 14:47:32 +01:00 |
|
|
|
a051a1dd7d
|
Merge pull request #108 from fmgjcoppens/sm_splitting_fortran
SM Splitting Fortran doc-kernel
|
2023-02-27 15:37:43 +01:00 |
|
Francois Coppens
|
b01c7c306b
|
Done with splitting doc.
|
2023-02-27 12:04:04 +01:00 |
|
Francois Coppens
|
1640eb60f9
|
Changed argument order.
|
2023-02-27 11:29:01 +01:00 |
|
Francois Coppens
|
656d268187
|
qmckl_sm_splitting_doc kernel works.
|
2023-02-26 12:34:10 +01:00 |
|
Francois Coppens
|
8e2674a3b2
|
reorder
|
2023-02-26 12:34:10 +01:00 |
|
Francois Coppens
|
7a97aa4a77
|
Fixed Fortran function call bug.
|
2023-02-26 12:34:10 +01:00 |
|
Francois Coppens
|
8216f682b3
|
Strange Fortran type error...
|
2023-02-26 12:34:10 +01:00 |
|
