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d257e28b92
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Fix bug in HPC laplacian AO
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2024-01-11 14:33:40 +01:00 |
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952ca05bf0
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Fix previous commit
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2023-11-15 13:20:30 +01:00 |
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f1764a5717
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Better error message in trexio read
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2023-11-15 13:03:07 +01:00 |
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c0131d5da4
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Improved en_distance
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2023-03-14 19:13:49 +01:00 |
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21336e0178
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Working on e-n cusp
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2023-03-14 14:59:14 +01:00 |
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be376d70d0
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Fix CI
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2022-10-11 09:55:07 +02:00 |
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4dd397f630
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Test 5 in AO
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2022-10-11 09:49:42 +02:00 |
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368604633d
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Moved rescale factors in Jastrow, removed kappa from names
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2022-09-09 13:55:07 +02:00 |
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60ef0dc7a6
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Redesign walkers
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2022-08-07 15:28:00 +02:00 |
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06e6221d33
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Avoid duplicate storage of constant parameters in AO
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2022-07-08 09:15:17 +02:00 |
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1b846de413
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Check in malloc
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2022-07-07 18:25:49 +02:00 |
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73399e24ec
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Fix fortran strings in trexio interface
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2022-02-18 01:24:37 +01:00 |
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7fe73e0104
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Fix bug in fast AOs
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2022-02-17 01:36:45 +01:00 |
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e90e9a531c
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Added HPC version of polynomials
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2022-02-16 15:14:41 +01:00 |
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4b36005ca0
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Added vectors and matrices in nucleus
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2022-01-23 19:07:27 +01:00 |
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31e3ed9c41
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Updated QMCkl for TREXIOv2.0
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2022-01-06 18:54:31 +01:00 |
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v1j4y
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e2a9f9d7bb
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Fixed bug in mo_vgl where ao_vgl was not given as dependency. #41
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2021-10-25 18:45:06 +02:00 |
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v1j4y
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e80c8d51ed
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Added AO Normalization in trexio read. #41
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2021-10-25 15:29:08 +02:00 |
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4e36bba278
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Fixed distcheck with updated trexio
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2021-10-14 10:50:51 +02:00 |
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6afb78429a
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Added new test
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2021-10-13 10:10:09 +02:00 |
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f43a4ebff8
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Reading MOs from TREXIO. Modified MOs API
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2021-10-12 00:10:01 +02:00 |
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e620e78938
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Basis read from trexio
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2021-10-11 23:26:12 +02:00 |
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97e5392f5f
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Added 1 function in trexio
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2021-10-11 18:15:31 +02:00 |
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5989eaac36
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Added some functions for TREXIO basis
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2021-10-11 17:35:40 +02:00 |
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0537b35536
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Nucleus in trexio
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2021-10-11 12:11:22 +02:00 |
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9d67a29122
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Read electrons from trexio
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2021-10-06 23:34:58 +02:00 |
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