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mirror of https://github.com/TREX-CoE/qmckl.git synced 2024-11-20 04:52:47 +01:00
Commit Graph

113 Commits

Author SHA1 Message Date
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
e90e9a531c Added HPC version of polynomials 2022-02-16 15:14:41 +01:00
685b7201fc Accelerated AOs 2022-02-15 00:44:47 +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
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
3a727b7688 c version of compute_asymp_jasb 2022-02-03 18:53:04 +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