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mirror of https://github.com/TREX-CoE/qmckl.git synced 2024-12-23 04:44:03 +01:00
Commit Graph

727 Commits

Author SHA1 Message Date
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
vijay
2cc5ebfff9
Merge pull request #64 from v1j4y/fix_bug_en_distance_rescaled_deriv_e
Fix bug in calculation of en_distance_rescaled_deriv_e.
2022-02-11 15:58:37 +01:00
v1j4y
1bb1e1f7d3 Fix bug in calculation of en_distance_rescaled_deriv_e. 2022-02-11 15:50:58 +01:00
vijay
2a8eee2fa1
Merge pull request #63 from v1j4y/fix_local_energy_icc_issue
Fix test for drift.
2022-02-11 15:37:14 +01:00
vijay
781ccfa9ca
Merge branch 'master' into fix_local_energy_icc_issue 2022-02-11 15:29:33 +01:00
v1j4y
71b0bbfaff Fix test for drift. 2022-02-11 15:28:11 +01:00
vijay
354e06c379
Merge pull request #61 from v1j4y/fix_local_energy_icc_issue
Fixes issue with ICC closes #60
2022-02-11 15:03:27 +01:00
v1j4y
8ebcb63610 Bug Fix for icc. Fixes #60. 2022-02-11 14:50:42 +01:00
fac03ea53b Accelerate AOs 2022-02-10 00:00:08 +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
vijay
db27b0614d
Merge pull request #59 from GianFree/compute_asymp_jasb_c
qmckl_compute_asymp_jasb_f to C
2022-02-04 10:22:47 +01:00
Gianfranco Abrusci
3a727b7688 c version of compute_asymp_jasb 2022-02-03 18:53:04 +01:00
Gianfranco Abrusci
ff5e620765 Merge branch 'master' of github.com:TREX-CoE/qmckl 2022-02-03 18:31:20 +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
Evgeny Posenitskiy
eb34535d22
Test QMCkl with the latest TREXIO + MacOS CI (#58)
* FIX: update the metadata group of the TREXIO file

This change is required to make `test_qmckl_trexio` pass with the recent additions to the TREXIO (see `unsafe` attribute of the metadata group).

* Install the latest TREXIO in GH actions

* Enable CI test on MacOS

* Fix TREXIO installation on MacOS

* Update TREXIO pkg-config path

* Change PKG_CONFIG_PATH

* Fix F77 issue of autoconf

* Disable useless F77 check
2022-02-01 14:21:29 +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
vijay
402fe7c9c8
Merge branch 'TREX-CoE:master' into master 2022-01-26 18:34:48 +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
308788c99a
Merge branch 'TREX-CoE:master' into master 2022-01-21 11:40:44 +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
vijay
7ce2a98d8b
Merge branch 'TREX-CoE:master' into master 2022-01-20 14:28:22 +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
vijay
7ee0b74e6a
Merge branch 'TREX-CoE:master' into master 2022-01-11 15:13:46 +01:00
74ee6f171f Merge branch 'master' of github.com:TREX-CoE/qmckl 2022-01-08 16:04:20 +01:00
f7ce203db7 Fix makefiles 2022-01-08 16:04:04 +01:00
3083bf5e33 Null pointers 2022-01-08 15:42:40 +01:00
28dc3978f4 Fix warnings 2022-01-08 15:36:07 +01:00
1539a40dfe Fix directory problem in Makefile 2022-01-08 15:18:38 +01:00
3b1acf08ca Changed datadir intp docdir 2022-01-08 15:12:30 +01:00
1e829f1c0a Update version of trexio 2022-01-08 15:04:50 +01:00
8abd24be0c Update version of trexio 2022-01-08 15:02:50 +01:00
1b24d12fbb Fixed install in Makefile 2022-01-07 14:22:23 +01:00
363e368ad6 Update CI 2022-01-06 19:06:31 +01:00
2c0dc5561b Update CI 2022-01-06 19:04:34 +01:00
5f30bed2d1 Update CI 2022-01-06 19:01:19 +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