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cbc8b9bd58
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Fixes in Fortran interface
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2023-09-11 17:05:41 +02:00 |
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ebed18a205
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Reduce scope of fname and message
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2023-01-26 17:46:39 +01:00 |
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fab7df908b
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Cleaning Jastrow
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2022-11-16 17:54:59 +01:00 |
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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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725e488199
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Fortran interface for qmckl_last_error
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2022-08-10 16:19:33 +02:00 |
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7ad69a5426
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Introduced qmckl_last_error
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2022-08-02 14:12:58 +02:00 |
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daf85efe67
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Fix some memory leaks in the tests
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2022-07-08 17:43:11 +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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6fb261d635
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warnings
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2022-04-05 11:15:42 +02:00 |
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1a5b76157b
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Updated documentation
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2022-02-24 19:06:19 +01:00 |
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acb034e88b
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Remove annoying warning in debug
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2021-10-14 18:53:31 +02:00 |
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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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vijay gopal chilkuri
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7924600602
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Extended error arg list to 20 and restored nuclear charge test. #15
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2021-05-26 14:21:11 +05:30 |
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vijay gopal chilkuri
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f416799623
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Completed tests for qmckl_error and added expression for rescaled distances. #15
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2021-05-26 09:36:38 +05:30 |
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vijay gopal chilkuri
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8fc3aa9330
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Added test for qmckl_set_error and qmckl_get_error. #15
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2021-05-25 17:16:21 +05:30 |
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vijay gopal chilkuri
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7c7a166bb8
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Added test for qmckl_est_error. #15
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2021-05-25 13:34:33 +05:30 |
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vijay gopal chilkuri
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97e74c6c3f
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Working on tests for QMCKL_ERROR. #15
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2021-05-25 13:29:37 +05:30 |
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0fea378698
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Improve electron module
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2021-05-15 23:19:13 +02:00 |
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ee9e3c5b55
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Removed need for munit
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2021-05-11 16:47:22 +02:00 |
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d4711206f0
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Introduced qmckl.h in org files
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2021-05-11 13:57:23 +02:00 |
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c61556ef77
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Working on automake
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2021-05-11 11:45:49 +02:00 |
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