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
vijay
2cc5ebfff9
Merge pull request #64 from v1j4y/fix_bug_en_distance_rescaled_deriv_e
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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
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
vijay
2a8eee2fa1
Merge pull request #63 from v1j4y/fix_local_energy_icc_issue
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Fix test for drift.
2022-02-11 15:37:14 +01:00
v1j4y
88e2f62d7f
Fixed ee_distance_rescaled index order.
2022-02-11 15:36:08 +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
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
vijay
354e06c379
Merge pull request #61 from v1j4y/fix_local_energy_icc_issue
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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
v1j4y
04624171f0
Added size dimensions to aord, cord, and bord.
2022-02-11 14:45:20 +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
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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 )
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* 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 )
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* 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 )
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* Added chameleon support.
* Fixed bug in adjugate4.
* Better call to adjugate function.
* Removed debug print.
2022-01-12 19:20:18 +01:00
