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
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
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
