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f6cd30679a
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Fix test file too large
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2024-12-09 15:45:33 +01:00 |
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92705b7c87
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Debugging Jastrow
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2023-05-22 19:15:17 +02:00 |
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841e756420
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Renaming *ord_v* in Jastrow
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2022-11-16 11:58:44 +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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3f9daae3d3
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Updated example files
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2021-12-10 23:04:51 +01:00 |
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0c2ea40593
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configure fixed in other directory
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2021-11-17 17:41:21 +01:00 |
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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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vijay
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5557187b0d
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Merge branch 'master' into ao_mo_vj
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2021-09-29 00:33:07 +02:00 |
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e180354cbc
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Added MOs for CHBrClF
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2021-09-29 00:25:50 +02:00 |
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1cf1956fa3
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Merge branch 'master' of github.com:TREX-CoE/qmckl
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2021-09-28 22:46:30 +02:00 |
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v1j4y
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a52d6683cc
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Allow 0 beta electrons. #32
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2021-09-27 17:18:43 +02:00 |
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v1j4y
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b0a4d08ad8
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Fixed sub in een_rescaled_e.
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2021-09-22 15:47:39 +02:00 |
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007ae2f9a4
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Comments
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2021-09-09 09:32:36 +02:00 |
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75a93d12c6
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Added AO polynomials
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2021-07-12 15:04:21 +02:00 |
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fba34e4982
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Addd AO functions
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2021-07-09 00:45:17 +02:00 |
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vijay gopal chilkuri
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a94c6a598a
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Fixed issue with tests header. Reinstated Jastrow tests. #22
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2021-07-06 20:37:08 +05:30 |
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4ae5517641
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Working on AOs
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2021-06-10 00:10:19 +02:00 |
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8090edc771
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Fix AO tests
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2021-06-03 22:34:23 +02:00 |
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58cd3f009d
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Added test data for ch3clbrf
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2021-06-03 18:26:00 +02:00 |
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16595f898b
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Fixed Makefile
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2021-05-19 01:35:34 +02:00 |
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1504330500
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Added 'N' and 'T' in coord
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2021-05-19 00:28:56 +02:00 |
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