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
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
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
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
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
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
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
Gianfranco Abrusci
4fac9f06c9
to be checked
2022-02-28 17:47:24 +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
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
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
v1j4y
2c7a1eb2c6
Fix factor_en_deriv_e.
2022-02-11 16:06:19 +01:00
v1j4y
f22e2b1d72
Working on factor_en.
2022-02-11 15:45:16 +01:00
v1j4y
3348781cc2
Fixed ee_distances_rescaled_deriv_e.
2022-02-11 15:37:55 +01:00
v1j4y
88e2f62d7f
Fixed ee_distance_rescaled index order.
2022-02-11 15:36:08 +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
v1j4y
757d81324a
Added size in setters.
2022-02-11 15:09:18 +01:00
v1j4y
04624171f0
Added size dimensions to aord, cord, and bord.
2022-02-11 14:45:20 +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
Gianfranco Abrusci
794ee5fe8c
remove generate interface
2022-02-07 12:17:44 +01:00
v1j4y
b8b2997382
Fixed indexing of ee_distance_rescaled.
2022-02-04 17:13:15 +01:00
Gianfranco Abrusci
3a727b7688
c version of compute_asymp_jasb
2022-02-03 18:53:04 +01:00
Gianfranco Abrusci
41960751bf
updated gian_helpers to trex master
2022-02-03 18:44:08 +01:00
Gianfranco Abrusci
81d55b4189
ee_distance_rescaled fixed;assert fails due to number mismatch
2022-02-03 18:27:33 +01:00
Gianfranco Abrusci
b0bfb3157c
translation completed; error at accessing ee_distance_rescaled
2022-02-03 17:10:31 +01:00
Gianfranco Abrusci
1f31183be4
init compute_factor_ee
2022-02-03 12:11:33 +01:00
Gianfranco Abrusci
6a0c54f48c
fixed seg fault: incremented wrong counter
2022-02-03 11:40:54 +01:00
Gianfranco Abrusci
67f80532f9
still failing
2022-02-02 18:21:40 +01:00
Gianfranco Abrusci
f6f346d511
seg fault at qmckl_compute_asymp_jasb
2022-02-02 16:37:26 +01:00
3488455110
Work on Jastrow
2022-01-31 16:47:28 +01:00
v1j4y
158c2afb41
Fixed edits.
2022-01-27 16:38:28 +01:00
v1j4y
e8a7b1a3f6
compute_asymp_jasb started.
2022-01-27 16:35:39 +01:00
0c9a50a681
Introduced points in electron
2022-01-26 17:07:59 +01:00
4b36005ca0
Added vectors and matrices in nucleus
2022-01-23 19:07:27 +01:00
vijay
61e09a7870
Jastrow implementation via dgemm ( #57 )
...
* Added chameleon support.
* Started work on tmp_c.
* Added initial implementation of dtmp_c.
* Jastrow een and een_deriv_e can now use tmp_c and dtmp_c.
* Correct indexing. Still testing.
* Fixed a bug in call to provide_dtmp_c.
* Added test for tmp_c.
* Using dtmp_c for een_deriv_e. All tests pass.
* Added final test for dtmp_c. All tests passing. Ready for merge.
2022-01-21 08:52:02 +01:00
91946f3ec4
Added size_max to elec_coord
2022-01-17 16:09:41 +01:00
53e2e7bb05
All tests pass without trexio
2022-01-06 02:28:13 +01:00
2587a046de
Fixed #48
2021-10-14 21:40:14 +02:00
v1j4y
8463793114
Fixed bug in factor_een_e_deriv_e. Now everything checks out.
2021-09-27 11:27:49 +02:00
v1j4y
d19fa51ded
Fixed bugs. Now gives the correct J_{een}.
2021-09-27 10:58:20 +02:00
v1j4y
3474987940
deactivate factor_een test atm.
2021-09-22 15:51:28 +02:00
v1j4y
b0a4d08ad8
Fixed sub in een_rescaled_e.
2021-09-22 15:47:39 +02:00
v1j4y
e4beaff674
Test added for een_rescale_n_deriv_e.
2021-09-22 12:20:39 +02:00
v1j4y
06c02101e4
Test added for een_rescale_e_deriv_e.
2021-09-22 11:42:45 +02:00
v1j4y
3fcccef686
Checking the build.
2021-09-21 12:43:23 +02:00
v1j4y
54e1b2af31
Working on remaining tests.
2021-09-21 12:05:03 +02:00
v1j4y
99cf1cfca0
Cleaned some tests.
2021-09-21 11:52:46 +02:00
e8a5103c92
Changed order of indices in AOs
2021-07-08 19:25:15 +02:00
vijay gopal chilkuri
af978e1b03
Everything good. Ready for merge. #22
2021-07-08 12:22:28 +05:30
vijay gopal chilkuri
45bc54d0f9
Reinstated tests for een_rescaled_n. #22
2021-07-08 12:11:26 +05:30
vijay gopal chilkuri
bcba93ee7e
Reinstated tests for een_rescaled_e. #22
2021-07-08 12:09:22 +05:30
vijay gopal chilkuri
c8aef0d9ac
Reinstated tests for factor_en_deriv_e. #22
2021-07-08 12:07:13 +05:30
vijay gopal chilkuri
2cd5a31cba
Fixed bug in type_nucl_vector dim. #22
2021-07-08 12:03:42 +05:30
vijay gopal chilkuri
672f0e771c
Fixed bug in factor_en. #22
2021-07-08 11:58:46 +05:30
vijay gopal chilkuri
be341f3afd
Reinstated tests for factor_en. #22
2021-07-08 11:53:13 +05:30
vijay gopal chilkuri
0575638e5b
Reinstate tests for factor_ee_deriv_e. #22
2021-07-08 11:49:52 +05:30
vijay gopal chilkuri
0342449621
Reinstate tests for factor_ee. #22
2021-07-08 11:41:32 +05:30
vijay gopal chilkuri
371b943aac
Fixed some bugs in aord_vector dims. #22
2021-07-08 11:36:47 +05:30
vijay gopal chilkuri
dcff0cf4b4
Fixed bug in bord_vector dimension. #22
2021-07-08 11:30:07 +05:30
vijay gopal chilkuri
1821089880
Testing IX. #22
2021-07-08 11:10:10 +05:30
vijay gopal chilkuri
c838dabe3c
Fix for type_nucl_vector. #22
2021-07-08 10:59:24 +05:30
