TREX/qmckl
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Code Issues Projects Releases Wiki Activity
1,131 Commits 16 Branches 9 Tags 89 MiB
c0d4f766b1
Commit Graph

640 Commits

Author SHA1 Message Date
Anthony Scemama
4dd397f630 Test 5 in AO 2022-10-11 09:49:42 +02:00
v1j4y
b1103a1ae5 Fixed tests. 2022-10-09 11:32:07 +02:00
v1j4y
b925cac7e2 Added provide local energy. 2022-10-09 00:04:15 +02:00
v1j4y
77d399f460 Fixed error message. 2022-10-09 00:04:03 +02:00
v1j4y
86a92f2494 Added size_max for set determinant. 2022-10-09 00:03:45 +02:00
Anthony Scemama
c83dc804b4 Clean VFC probes 2022-09-28 16:37:50 +02:00
Aurelien Delval
72274cda4e Conditional ignore for qmckl_probes calls in distance test 2022-09-27 14:29:30 +00:00
Aurelien Delval
f10a2fe91e Modify the vfc_ci wrapper and its config 
- init and dump have to be called manually
- Few config changes to fix CI
 2022-09-27 13:37:06 +00:00
Anthony Scemama
858bdbf7f4 Cleaned qmckl_dgemm integration 2022-09-22 16:43:57 +02:00
vijay
eb27207bd9
Merge branch 'master' into qmckl_dgemm_integration 2022-09-22 09:51:31 +02:00
Anthony Scemama
368604633d Moved rescale factors in Jastrow, removed kappa from names 2022-09-09 13:55:07 +02:00
Anthony Scemama
9f4731ff94 Make eN scaling nucleus-specific 2022-09-08 14:05:09 +02:00
q-posev
e8c7a69c5a Add qmckl_adjugate_safe proxy function 2022-08-22 17:31:15 +02:00
q-posev
0d6a07705c Merge branch 'master' into add-python-api 2022-08-22 12:11:07 +02:00
q-posev
e05b589e79 Add qmckl_dgemm_safe proxy function 2022-08-22 12:05:28 +02:00
Anthony Scemama
5fffb52513
Fixed Fortran interface for MOs 2022-08-18 16:13:51 +02:00
Anthony Scemama
5666b52d92 Added qmckl_mo_basis_select_mo 2022-08-17 13:42:17 +02:00
Anthony Scemama
d5289057cd Documentation in MOs 2022-08-17 12:56:57 +02:00
Anthony Scemama
5512c1b41c Fixed bug in ao_value 2022-08-14 16:09:58 +02:00
vijay
cbabbd8490
Merge branch 'master' into qmckl_dgemm_integration 2022-08-11 15:45:51 +02:00
Anthony Scemama
725e488199 Fortran interface for qmckl_last_error 2022-08-10 16:19:33 +02:00
v1j4y
9a5178b011 Fixed indices caused by typo. 2022-08-09 17:09:09 +02:00
v1j4y
e822694a56 Protected qmckldgemm stuff with ifdefs. 2022-08-09 16:11:40 +02:00
v1j4y
46a26c7028 Added modified qmckl_blas including qmckl_dgemm_tiled_avx2 call. 2022-08-09 16:01:48 +02:00
Anthony Scemama
60ef0dc7a6 Redesign walkers 2022-08-07 15:28:00 +02:00
Anthony Scemama
7ad69a5426 Introduced qmckl_last_error 2022-08-02 14:12:58 +02:00
Anthony Scemama
2aa904bed9 auto-generation of providers 2022-08-02 14:12:58 +02:00
q-posev
1600041f6c Fix the qmckl_context test to pass in DEBUG mode 2022-07-11 10:21:16 +02:00
q-posev
cdd3d91e3a Fix Jastrow test 2022-07-11 10:09:34 +02:00
q-posev
b8f0142597 Merge branch 'master' into fix-memory-leaks 2022-07-11 09:47:24 +02:00
q-posev
062e06693a Fix qmckl_memory test 2022-07-11 09:46:13 +02:00
Anthony Scemama
e08456bd61 Introduced write_provider org functions 2022-07-09 13:11:20 +02:00
Anthony Scemama
8ee9e9dcca check mask in jastrow 2022-07-09 11:34:38 +02:00
Anthony Scemama
21a9d6c51e mask in MOs 2022-07-09 11:17:52 +02:00
q-posev
daf85efe67 Fix some memory leaks in the tests 2022-07-08 17:43:11 +02:00
Anthony Scemama
6ba83ee33f Avoid duplicate storage of constant parameters in nucleus and electron 2022-07-08 09:43:42 +02:00
Anthony Scemama
06e6221d33 Avoid duplicate storage of constant parameters in AO 2022-07-08 09:15:17 +02:00
Anthony Scemama
1b846de413 Check in malloc 2022-07-07 18:25:49 +02:00
Anthony Scemama
cd6de216b8 Memory alignment in qmckl_malloc 2022-06-29 13:59:09 +02:00
Anthony Scemama
d5fcd2e0fe Intrinsics for AOs and alignment 2022-06-29 13:31:58 +02:00
Anthony Scemama
1b6cf47f0d Fixed bug in HPC version of AOs 2022-06-15 23:21:31 +02:00
Anthony Scemama
28fe475425 Fix examples in doc 2022-06-15 19:17:05 +02:00
Anthony Scemama
3b6a85d404 Fix typo 2022-06-15 16:20:12 +02:00
Anthony Scemama
b5423dca3d Add missing fortran line 2022-06-15 16:13:15 +02:00
Anthony Scemama
c0e82939ac Switch for asm in AOs 2022-06-14 22:30:33 +02:00
Anthony Scemama
07e1e44f05 Include assembly in qmckl_ao 2022-06-11 10:57:58 +02:00
Anthony Scemama
2784e894d4 python -> python3 2022-06-07 15:55:48 +02:00
Anthony Scemama
222574e985 transa -> transb: Thanks to Axel Auweter ;-) 2022-06-03 15:38:02 +02:00
Anthony Scemama
7e854175cc Added Python example. 2022-05-20 23:20:06 +02:00
Anthony Scemama
ce1aeb324d Change point API to make it consistent for Python 2022-05-20 19:57:01 +02:00
Anthony Scemama
bd299126c1 Fix tests 2022-05-20 19:22:56 +02:00
Anthony Scemama
e00e034497 Merge branch 'master' into add-python-api 2022-05-20 19:19:42 +02:00
Anthony Scemama
ec7201783f Possibility to compute only values 2022-05-10 19:18:19 +02:00
Anthony Scemama
b2c5542031 Fixed bug in AO HPC 2022-05-06 11:30:21 +02:00
Anthony Scemama
d1e88ad475 Fixed efence compilation 2022-05-06 11:29:46 +02:00
Anthony Scemama
e54ec07e6b warnings 2022-05-06 00:21:55 +02:00
Anthony Scemama
b70dd91db9 Fix bad style 2022-05-06 00:18:23 +02:00
Anthony Scemama
2ea9e50421 Fixed cppcheck 2022-05-06 00:15:40 +02:00
Anthony Scemama
922dbe8112 Merge branch 'master' of github.com:TREX-CoE/qmckl 2022-05-05 21:02:31 +02:00
Anthony Scemama
cc81057ff2 Renaming 2022-05-05 21:00:50 +02:00
Anthony Scemama
1889fed100 Fixed mo bug 2022-05-05 20:49:44 +02:00
Anthony Scemama
5a833cf3f0 Restored dgemm for AO to MO in doc version 2022-05-05 16:25:32 +02:00
Anthony Scemama
7fd6a7322a Update local energy (size_max) 2022-05-04 17:47:06 +02:00
q-posev
4367d03353 Fix typos in function names 2022-05-02 16:37:15 +02:00
Anthony Scemama
5c5c13f5b3 Fix previous commit 2022-04-20 16:11:06 +02:00
Anthony Scemama
e995d81b7e Add Fortran interfaces in MOs 2022-04-20 15:56:10 +02:00
Anthony Scemama
b60fc16601 Add Fortran interfaces in MOs 2022-04-20 15:55:59 +02:00
Aurelien Delval
ad531dddf9 Configure cuBLAS with --enable-gpu and clean code 2022-04-08 11:11:15 +02:00
Max Hoffer
9b806aa071
Merge branch 'gpu' into gpu 2022-04-08 10:43:42 +02:00
hoffer
d4f0ccee3b Add cublas batch Dgemm 2022-04-08 10:44:48 +02:00
Anthony Scemama
07cc64bb31 Changed enable-cublas into with-cublas 2022-04-08 10:32:38 +02:00
hoffer
69b9e0fb89 Add cublas batched 2022-04-07 18:44:59 +02:00
Gianfranco Abrusci
4ee83a48d0 Merge branch 'gpu' into jastrow_hpc 2022-04-07 18:43:11 +02:00
Anthony Scemama
185c1c3cb7 Merge branch 'gpu' of github.com:TREX-CoE/qmckl into gpu 
Conflicts:
	org/qmckl_jastrow.org
 2022-04-07 17:07:41 +02:00
Anthony Scemama
47d63aa9d3 Fix cublas 2022-04-07 17:02:36 +02:00
Gianfranco Abrusci
0a3f427ace removed unused variable in doc and hpc of compute_factor_ee_deriv_e 2022-04-07 16:21:29 +02:00
Gianfranco Abrusci
61495786db merged gpu with compute_factor_ee_deriv_e 2022-04-07 15:51:50 +02:00
Gianfranco Abrusci
12ccb09b86 test passed 2022-04-07 15:41:22 +02:00
Aurelien Delval
3cd30bc8f3 Fix OpenACC and OpenMP implementations 2022-04-07 13:57:20 +02:00
Anthony Scemama
a7fac59f04 Merge branch 'gpu' of github.com:TREX-CoE/qmckl into gpu 2022-04-07 13:35:08 +02:00
Anthony Scemama
7dc02571e9 Fix build 2022-04-07 13:33:50 +02:00
Anthony Scemama
d1dc35eaa4 First working OpenMP version 2022-04-06 17:58:05 +02:00
Max Hoffer
7aad2a79a2
Merge branch 'gpu' into gpu 2022-04-06 17:17:16 +02:00
Anthony Scemama
aeec721774 Merge branch 'gpu' of github.com:TREX-CoE/qmckl into gpu 2022-04-06 17:11:26 +02:00
Anthony Scemama
3ea90bc4a5 OpenMP 2022-04-06 17:11:21 +02:00
Anthony Scemama
9cef7048d3 Fix CI 2022-04-06 17:10:23 +02:00
hoffer
fe277b7a6e Ok for openmp and Cublas 2022-04-06 17:04:00 +02:00
Anthony Scemama
88e8404b2a Merge branch 'gpu' of github.com:TREX-CoE/qmckl into gpu 2022-04-06 16:38:19 +02:00
Anthony Scemama
cc5f6914f6 Cleaning 2022-04-06 16:26:35 +02:00
hoffer
3b5221531c Add openmp and cublas 2022-04-06 16:20:29 +02:00
Gianfranco Abrusci
e496667189 debugging factor_ee_deriv_e 2022-04-06 15:59:12 +02:00
Gianfranco Abrusci
ff6d2e17f2 Merge branch 'gpu' into jastrow_hpc 2022-04-06 14:13:24 +02:00
Gianfranco Abrusci
b79a23897d qmckl_compute_een_rescaled_e_hpc (c version) working 2022-04-06 14:01:13 +02:00
Anthony Scemama
0d5d14b8e4 Fix openacc 2022-04-06 11:51:36 +02:00
hoffer
39bcc569e0 Start implementing cublas 2022-04-06 11:16:17 +02:00
Anthony Scemama
0966e1e2b1 Fix OpenACC 2022-04-06 10:42:00 +02:00
2323
72fad819bf Fix flags 2022-04-06 10:03:56 +02:00
Anthony Scemama
a3a1cc6428 Merge branch 'gpu' of github.com:TREX-CoE/qmckl into gpu 2022-04-05 16:52:43 +02:00
Anthony Scemama
c3424216de Fix info 2022-04-05 16:52:35 +02:00
Aurélien Delval
63c7f8ea72 Replace placeholder cuBLAS kernels with new C HPC implementation 2022-04-05 16:29:52 +02:00