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Commit Graph

573 Commits

Author SHA1 Message Date
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
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
18f9f96bcc Added vector/matrix/tensor types in blas 2022-01-20 12:09:08 +01:00
c4635e9296 Added qmckl_point 2022-01-20 01:50:54 +01:00
527b96e3df Merge branch 'master' of github.com:TREX-CoE/qmckl 2022-01-17 16:11:51 +01:00
91946f3ec4 Added size_max to elec_coord 2022-01-17 16:09:41 +01:00
ba0c93d015 Bug in finalization of MO basis 2022-01-17 15:54:21 +01:00
vijay
bb83aa96f4
Bug Fix : Adjugate4 (#56)
* Added chameleon support.

* Fixed bug in adjugate4.

* Better call to adjugate function.

* Removed debug print.
2022-01-12 19:20:18 +01:00
3083bf5e33 Null pointers 2022-01-08 15:42:40 +01:00
28dc3978f4 Fix warnings 2022-01-08 15:36:07 +01:00
31e3ed9c41 Updated QMCkl for TREXIOv2.0 2022-01-06 18:54:31 +01:00
53e2e7bb05 All tests pass without trexio 2022-01-06 02:28:13 +01:00
d248a53ffa Update qmckl_determinant 2022-01-06 01:04:20 +01:00
bd36ed0b48 Update qmckl_blas 2022-01-06 00:51:42 +01:00
5b6404db92 Cleaned AO file 2022-01-05 19:25:51 +01:00
1be1a99529 Documentation of Aos 2022-01-05 15:56:25 +01:00
531c1d4a2d Added size argument to AO functions 2022-01-05 12:26:11 +01:00
ff25969349 Added Lapack for general determinants 2021-12-12 20:02:43 +01:00
60356cdbbb Removed DIR$ 2021-12-12 11:28:57 +01:00
5abcd8c469 Moved the Shermann-Morrison tests out of org-mode 2021-11-25 15:21:44 +01:00
0c2ea40593 configure fixed in other directory 2021-11-17 17:41:21 +01:00
7d4292374f
Merge branch 'master' into add_lds 2021-11-17 14:07:47 +01:00
Francois Coppens
2536c59432 Pass extra LDS parameter to allow for rectangular Slater matrices. 2021-10-29 16:32:12 +02:00
Francois Coppens
65974c50aa Added determinant to Fortran interface 2021-10-29 16:31:54 +02:00
v1j4y
b5c6e1d126 Renamed qmckl_invert to qmckl_adjoint. #41 2021-10-29 08:45:23 +02:00
v1j4y
20b8f2822e Renamed qmckl_invert to qmckl_adjoint. #41 2021-10-29 08:45:14 +02:00
v1j4y
cd0db55f9d Added cutoff for the calculation of PE. #41 2021-10-29 08:44:53 +02:00
v1j4y
ad9ae8daf9 Removed debug print from local energy. #41 2021-10-28 13:00:20 +02:00
v1j4y
1d9d6b0f65 Added getter for determinant of psi. #41 2021-10-27 14:00:04 +02:00
v1j4y
466bd8c171 Added proper indices to drift vector. #41 2021-10-27 00:26:44 +02:00
v1j4y
1a3d37633a Added dimensions to drift vector. #41 2021-10-27 00:23:46 +02:00
v1j4y
1869756ea4 Verified Local energy with QMC=Chem for Be2. #41 2021-10-26 19:13:20 +02:00
v1j4y
a49e9151e5 Added access function for adjoint matrix of determinant. #41 2021-10-25 21:51:27 +02:00
v1j4y
5ea5e83c6c fixed debug comment. #41 2021-10-25 19:25:13 +02:00
v1j4y
a94f446dd0 Removed debug print. #41 2021-10-25 19:12:48 +02:00
v1j4y
3f181fa596 Added dependency for MOs in determinant. #41 2021-10-25 19:11:03 +02:00
v1j4y
e2a9f9d7bb Fixed bug in mo_vgl where ao_vgl was not given as dependency. #41 2021-10-25 18:45:06 +02:00
v1j4y
e80c8d51ed Added AO Normalization in trexio read. #41 2021-10-25 15:29:08 +02:00
v1j4y
a2e420e9a5 fixed blas . #41 2021-10-21 19:49:47 +02:00
v1j4y
9c68623e0e Merge branch 'wf_det_grad_cof' of https://github.com/v1j4y/qmckl into wf_det_grad_cof 2021-10-19 11:37:54 +02:00
v1j4y
b8886fee28 Removed walk_num from local energy mo_vgl. #41 2021-10-19 11:37:46 +02:00
vijay
5824b2f240
Merge branch 'master' into wf_det_grad_cof 2021-10-17 19:43:53 +02:00
d36810ce37 Fix Fortran BLAS && -> .and. 2021-10-17 17:57:15 +02:00
v1j4y
2cca7c00dd All functions look good. Need real tests. #41 2021-10-15 14:38:44 +02:00
v1j4y
4e877810da Initialize local energy. #41 2021-10-15 14:00:36 +02:00
v1j4y
fade372e02 Added missing provider calls for ee_pot and en_pot. #41 2021-10-15 13:48:48 +02:00
v1j4y
4167f2a1c1 Added tests for ee_pot and en_pot. #41 2021-10-15 13:05:50 +02:00
v1j4y
0928f9ea14 Moved en_pot to electron. #41 2021-10-15 12:44:37 +02:00
6d3eb35b7f style for documentation 2021-10-15 12:09:48 +02:00
v1j4y
df6a2ade60 Fixed merge. #41 2021-10-15 10:22:47 +02:00
vijay
5a44ce39c2
Merge branch 'master' into wf_det_grad_cof 2021-10-15 07:57:17 +02:00
7538a879fc Fix documentation 2021-10-14 21:57:28 +02:00
1a713455f8 Fixed DGEMM 2021-10-14 21:53:00 +02:00
284145be65 Merge branch 'master' of github.com:TREX-CoE/qmckl 2021-10-14 21:44:02 +02:00
2587a046de Fixed #48 2021-10-14 21:40:14 +02:00
f8e80b2113 Remove unused variables 2021-10-14 18:54:48 +02:00