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
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
0d68651d78
Merge branch 'master' into gian_helpers
2022-02-07 13:54:42 +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
Gianfranco Abrusci
12a7a66a62
Merge pull request #3 from v1j4y/gian_helpers_index_correction
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Gian helpers index correction
2022-02-04 17:21:27 +01:00
v1j4y
b8b2997382
Fixed indexing of ee_distance_rescaled.
2022-02-04 17:13:15 +01:00
vijay
754c795932
Merge pull request #5 from GianFree/gian_helpers
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Gian helpers
2022-02-04 17:09:14 +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
41960751bf
updated gian_helpers to trex master
2022-02-03 18:44:08 +01:00
Gianfranco Abrusci
ff5e620765
Merge branch 'master' of github.com:TREX-CoE/qmckl
2022-02-03 18:31:20 +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
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
74e5da5c21
Merge branch 'master' of github.com:TREX-CoE/qmckl
2022-01-31 16:52:01 +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
