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
be376d70d0
Fix CI
2022-10-11 09:55:07 +02:00
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
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
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
368604633d
Moved rescale factors in Jastrow, removed kappa from names
2022-09-09 13:55:07 +02:00
9f4731ff94
Make eN scaling nucleus-specific
2022-09-08 14:05:09 +02:00
e8c7a69c5a
Add qmckl_adjugate_safe proxy function
2022-08-22 17:31:15 +02:00
0d6a07705c
Merge branch 'master' into add-python-api
2022-08-22 12:11:07 +02:00
e05b589e79
Add qmckl_dgemm_safe proxy function
2022-08-22 12:05:28 +02:00
5fffb52513
Fixed Fortran interface for MOs
2022-08-18 16:13:51 +02:00
5666b52d92
Added qmckl_mo_basis_select_mo
2022-08-17 13:42:17 +02:00
d5289057cd
Documentation in MOs
2022-08-17 12:56:57 +02:00
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
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
60ef0dc7a6
Redesign walkers
2022-08-07 15:28:00 +02:00
7ad69a5426
Introduced qmckl_last_error
2022-08-02 14:12:58 +02:00
2aa904bed9
auto-generation of providers
2022-08-02 14:12:58 +02:00
1600041f6c
Fix the qmckl_context test to pass in DEBUG mode
2022-07-11 10:21:16 +02:00
cdd3d91e3a
Fix Jastrow test
2022-07-11 10:09:34 +02:00
b8f0142597
Merge branch 'master' into fix-memory-leaks
2022-07-11 09:47:24 +02:00
062e06693a
Fix qmckl_memory test
2022-07-11 09:46:13 +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
21a9d6c51e
mask in MOs
2022-07-09 11:17:52 +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
1b846de413
Check in malloc
2022-07-07 18:25:49 +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
3b6a85d404
Fix typo
2022-06-15 16:20:12 +02:00
b5423dca3d
Add missing fortran line
2022-06-15 16:13:15 +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
2784e894d4
python -> python3
2022-06-07 15:55:48 +02:00
222574e985
transa -> transb: Thanks to Axel Auweter ;-)
2022-06-03 15:38:02 +02:00
7e854175cc
Added Python example.
2022-05-20 23:20:06 +02:00
ce1aeb324d
Change point API to make it consistent for Python
2022-05-20 19:57:01 +02:00
bd299126c1
Fix tests
2022-05-20 19:22:56 +02:00
e00e034497
Merge branch 'master' into add-python-api
2022-05-20 19:19:42 +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
d1e88ad475
Fixed efence compilation
2022-05-06 11:29:46 +02:00
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
922dbe8112
Merge branch 'master' of github.com:TREX-CoE/qmckl
2022-05-05 21:02:31 +02:00
cc81057ff2
Renaming
2022-05-05 21:00:50 +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
7fd6a7322a
Update local energy (size_max)
2022-05-04 17:47:06 +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
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
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
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
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
a7fac59f04
Merge branch 'gpu' of github.com:TREX-CoE/qmckl into gpu
2022-04-07 13:35:08 +02:00
7dc02571e9
Fix build
2022-04-07 13:33:50 +02:00
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
aeec721774
Merge branch 'gpu' of github.com:TREX-CoE/qmckl into gpu
2022-04-06 17:11:26 +02:00
3ea90bc4a5
OpenMP
2022-04-06 17:11:21 +02:00
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
88e8404b2a
Merge branch 'gpu' of github.com:TREX-CoE/qmckl into gpu
2022-04-06 16:38:19 +02:00
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
0d5d14b8e4
Fix openacc
2022-04-06 11:51:36 +02:00
hoffer
39bcc569e0
Start implementing cublas
2022-04-06 11:16:17 +02:00
0966e1e2b1
Fix OpenACC
2022-04-06 10:42:00 +02:00
2323
72fad819bf
Fix flags
2022-04-06 10:03:56 +02:00
a3a1cc6428
Merge branch 'gpu' of github.com:TREX-CoE/qmckl into gpu
2022-04-05 16:52:43 +02:00
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
Aurélien Delval
0ce0a93522
Fix preprocessor else and remove old cuBLAS interface
2022-04-05 14:37:57 +02:00
Aurélien Delval
eb71a752f5
Fixed naive GPU kernels and ignored variable issue
2022-04-05 14:28:35 +02:00
Gianfranco Abrusci
586eb92801
compute_cord_vect_full done
2022-04-05 14:23:20 +02:00
Aurélien Delval
bc43113b6f
Merge branch 'gpu' into master
2022-04-05 11:46:12 +02:00
94035929e4
Fixed cppcheck
2022-04-05 11:45:02 +02:00
Aurélien Delval
0e43d33a1d
Merge branch 'gpu' into master
2022-04-05 11:39:16 +02:00
6fb261d635
warnings
2022-04-05 11:15:42 +02:00
731fded4a8
warnings
2022-04-05 11:03:30 +02:00
Aurélien Delval
98097e8fa7
Convert GPU implementations to C
...
TODO : Fix naive implementation which seems to be incorrect (probably an
issue with indexing)
2022-04-05 11:02:08 +02:00
511eba5843
Fixed dgemm bug
2022-04-05 09:56:13 +02:00
bcdbc49d5f
Cleaning
2022-04-04 23:53:58 +02:00
dd045452f6
Fixed documentation
2022-04-04 17:30:38 +02:00
1f9ea610d4
Moved C version of Jastrow into HPC
2022-04-04 16:56:33 +02:00
Aurélien Delval
84013a5f76
Cleanup before merging into QMCkl's GPU branch
2022-04-04 12:12:11 +02:00
7e56b3e2ed
Merge branch 'master' into gpu
2022-04-04 12:11:57 +02:00
bac1eb33f0
Fixed configure for Nvidian compilers
2022-04-04 12:11:26 +02:00
Gianfranco Abrusci
35e15205df
Merge branch 'master' into jastrow_c
2022-04-04 11:22:17 +02:00
Aurélien Delval
26bbd6f341
Start work on cuBLAS implementation
...
TODO Replace CPU BLAS calls by cuBLAS calls (will probably require to write a Fortran to the functions we're interested in, at least DGEMMs)
2022-04-01 09:19:56 +02:00
Aurélien Delval
9428eaa19e
Implement computation of tmp_c and dtmp_c in OpenACC
...
These 2 kernels seem to give good speedup compared to the CPU BLAS
versions. However, the current GPU implementation of factor_een_deriv seems to
be slightly slower (on the tested machine).
TODO:
- Try to improve factor_een_deriv GPU implem
- Try out a cuBLAS implementation of tmp_c and dtmp_c
2022-03-30 16:16:06 +02:00
Aurelien Delval
99306473a4
Start OpenACC implementation in Jastro, including compute_dtmp_c
2022-03-30 09:01:32 +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
Aurelien Delval
383c6ac78a
Add OFFLOAD_FLAGS, OFFLOAD_CFLAGS and OFFLOAD_FCFLAGS vars to configure
2022-03-28 07:58:01 +02:00
Aurelien Delval
bcc49ca312
Minor fixes to previous commit
...
TODO Start modifying dedicated function to implement offloading
Also, as of now, Fortran preprocessor flags should be passed manually,
we need to manage this in the configure.ac in the future. For now, when
using gfortran, you should pass FCFLAGS="-cpp -DWITH_OPENMP_OFFLOAD" to
enable offloading.
2022-03-25 13:03:35 +01:00
Aurelien Delval
5e3231e7e3
Add selection mechanism for offload mode in Jastrow
...
This system adds an additional field to the QMCkl context to store the
offload mode currently in use for each kernel (in this commit, this has
been implemented for Jastrow as an example). This will be useful to test
different offloading versions that can be easily toggled on/off at
compilation and at runtime.
2022-03-24 16:35:29 +01:00
5ecb1d6326
Faster AOs
2022-03-21 18:32:39 +01:00
Gianfranco Abrusci
3ce162a384
dtmp_c done
2022-03-17 22:27:10 +01:00
Gianfranco Abrusci
6b45157212
tmp_c done
2022-03-17 17:46:21 +01:00
Gianfranco Abrusci
b222ee3156
lkpm works
2022-03-14 11:21:31 +01:00
9124c9209a
Merge branch 'master' of github.com:TREX-CoE/qmckl
2022-03-11 13:16:48 +01:00
Gianfranco Abrusci
712f595ed6
Merge branch 'jastrow_c' into qmckl_compute_dim_cord_vect_f
2022-03-09 11:23:43 +01:00
Gianfranco Abrusci
88e3fc1100
Merge branch 'master' into jastrow_c
2022-03-09 11:18:45 +01:00
Gianfranco Abrusci
a4ba5deac4
compute_dim_cord_vect done
2022-03-09 11:15:15 +01:00
Gianfranco Abrusci
d13693a822
to be cleaned from print
2022-03-02 10:18:45 +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
Gianfranco Abrusci
4fac9f06c9
to be checked
2022-02-28 17:47:24 +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
Gianfranco Abrusci
3bd249176f
Merge branch 'jastrow_c' into qmckl_compute_een_rescaled_n
2022-02-22 14:55:55 +01:00
Gianfranco Abrusci
5151f1bd36
Merge branch 'master' into jastrow_c
2022-02-22 14:53:00 +01:00
Gianfranco Abrusci
2427d1b56e
working qmckl_compute_een_rescaled_n
2022-02-22 14:52:21 +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
Gianfranco Abrusci
bb2e8384e8
fix reorder of nex function
2022-02-16 18:13:57 +01:00
Gianfranco Abrusci
bf8cec7f3c
reordered index in ee_distance_rescaled that makes sense
2022-02-16 18:09:02 +01:00
e90e9a531c
Added HPC version of polynomials
2022-02-16 15:14:41 +01:00
Gianfranco Abrusci
05cfd10cc4
completed qmckl_compute_factor_en
2022-02-16 14:14:05 +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
Gianfranco Abrusci
85e0a6e8e0
Merge branch 'master' into jastrow_c
2022-02-14 12:30:02 +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
v1j4y
f22e2b1d72
Working on factor_en.
2022-02-11 15:45:16 +01:00
v1j4y
19ad64a80b
Merge branch 'reorder_indices_jastrow' of https://github.com/v1j4y/qmckl into reorder_indices_jastrow
2022-02-11 15:38:15 +01:00
v1j4y
3348781cc2
Fixed ee_distances_rescaled_deriv_e.
2022-02-11 15:37:55 +01:00
vijay
fdf25fd6fa
Merge branch 'master' into reorder_indices_jastrow
2022-02-11 15:37:27 +01:00
v1j4y
88e2f62d7f
Fixed ee_distance_rescaled index order.
2022-02-11 15:36:08 +01:00
v1j4y
71b0bbfaff
Fix test for drift.
2022-02-11 15:28:11 +01:00
v1j4y
da3c8c7cf9
Working on ee_distance_deriv_e.
2022-02-11 15:27:18 +01:00
v1j4y
fa535bdcd1
Added size to factor_ee.
2022-02-11 15:17:57 +01:00
vijay
51ee6e58c0
Merge branch 'master' into reorder_indices_jastrow
2022-02-11 15:09:27 +01:00
v1j4y
757d81324a
Added size in setters.
2022-02-11 15:09:18 +01:00
v1j4y
8ebcb63610
Bug Fix for icc. Fixes #60 .
2022-02-11 14:50:42 +01:00
v1j4y
04624171f0
Added size dimensions to aord, cord, and bord.
2022-02-11 14:45:20 +01:00
Gianfranco Abrusci
cfea5550e9
Merge branch 'master' into jastrow_c
2022-02-10 14:25:16 +01:00
fac03ea53b
Accelerate AOs
2022-02-10 00:00:08 +01:00
Gianfranco Abrusci
c3889340eb
Merge branch 'master' into jastrow_c
2022-02-09 17:45:37 +01:00
e9f79c144a
Merge branch 'master' of github.com:TREX-CoE/qmckl
2022-02-09 14:37:45 +01:00
484c0a7d5c
Documentation of Jastrow
2022-02-09 14:37:38 +01:00
Gianfranco Abrusci
2332007a7c
fixed qmckl_compute_factor_ee
2022-02-07 13:53:50 +01:00
