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6b2c188475
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Computation of shells
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2021-06-22 23:33:09 +02:00 |
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e192c7329c
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Merge branch 'master' of github.com:TREX-CoE/qmckl
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2021-06-21 11:21:34 +02:00 |
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ddeb5f82f4
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Update README.md
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2021-06-21 11:20:34 +02:00 |
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50c42b2106
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Killed 'main' branch
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2021-06-21 11:19:24 +02:00 |
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Pablo de Oliveira Castro
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599afb0e41
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Fix broken documentation link
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2021-06-21 11:18:52 +02:00 |
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0db9c6009d
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Ideas for improvement
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2021-06-14 12:53:38 +02:00 |
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4bcb9b980c
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Implemented AO primitives
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2021-06-10 23:54:39 +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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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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eb09d47bc0
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Fixing Actions
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2021-06-03 01:50:51 +02:00 |
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d88ade486b
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Clean cppcheck
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2021-06-03 01:48:26 +02:00 |
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36293d892e
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Clean configure
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2021-06-03 01:32:50 +02:00 |
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d29f3a039b
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Merge pull request #16 from v1j4y/rescaled_vj
Rescaled Distances
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2021-05-26 11:41:13 +02:00 |
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vijay gopal chilkuri
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86634c373e
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Changed doc for rescaled distances. #15
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2021-05-26 14:22:52 +05:30 |
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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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937d7aa9eb
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Merge branch 'rescaled_vj' of https://github.com/v1j4y/qmckl into rescaled_vj
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2021-05-26 14:09:44 +05:30 |
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vijay gopal chilkuri
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1208ddd73b
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Added checks for LDB and LDC in qmckl_distance. #15
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2021-05-26 14:08:09 +05:30 |
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440c7317e9
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Merge branch 'master' into rescaled_vj
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2021-05-26 10:03:59 +02:00 |
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vijay gopal chilkuri
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43197f390a
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Changed variable kappa etc to rescaled_factor_kappa. #15
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2021-05-26 13:32:48 +05:30 |
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80c218f0aa
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Typo
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2021-05-26 10:02:23 +02:00 |
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388fd1974f
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Update README
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2021-05-26 10:01:33 +02:00 |
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vijay gopal chilkuri
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2e955f230d
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Fixed distances_rescaled. #15
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2021-05-26 13:19:31 +05:30 |
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vijay gopal chilkuri
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7f9117434d
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Finished adding all rescaled distances. Need to add tests. #15
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2021-05-26 13:03:54 +05:30 |
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vijay gopal chilkuri
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c02d8871d8
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Function to calculate rescaled distances for elec-nucl. #15
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2021-05-26 12:52:28 +05:30 |
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vijay gopal chilkuri
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ef51934c7c
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Added kappa (distance rescale factor) to electron and nucleus structs along with tests. #15
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2021-05-26 11:59:03 +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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e3a08947bd
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Working on rescaled distances. #15
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2021-05-25 17:48:25 +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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vijay gopal chilkuri
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9479ec51ff
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Fixed typo in qmckl.org and added a rule to use Python3 in init.el. #15
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2021-05-25 13:07:24 +05:30 |
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vijay gopal chilkuri
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42def4a977
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Changed install instructions in README and README.md. #15
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2021-05-25 09:00:12 +05:30 |
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vijay gopal chilkuri
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d87621c391
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Revert "Changed install instructions in README and README.md. #15"
This reverts commit d450a9b77f.
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2021-05-25 08:58:45 +05:30 |
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vijay gopal chilkuri
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d450a9b77f
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Changed install instructions in README and README.md. #15
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2021-05-25 08:56:53 +05:30 |
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2bbef647f5
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No bugs with Clang static analyzer
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2021-05-19 22:49:32 +02:00 |
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bbb6fac5db
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Added cppcheck
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2021-05-19 01:49:41 +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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d78890e31b
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Added eN distances
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2021-05-18 12:32:28 +02:00 |
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f2b109e14b
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Added nucleus
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2021-05-16 01:31:08 +02:00 |
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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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20a5ec4cc3
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Fix error on MacOS
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2021-05-13 00:02:13 +02:00 |
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b7a0f608c8
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removed malloc.h
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2021-05-12 23:57:40 +02:00 |
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e65fa310d3
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removed malloc.h
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2021-05-12 23:51:59 +02:00 |
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bf11388be8
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Remove MacOS from CI
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2021-05-12 23:41:43 +02:00 |
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f69897f9f6
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Fixing MacOS
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2021-05-12 23:39:55 +02:00 |
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8636aaf67c
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Fixing MacOS
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2021-05-12 23:38:12 +02:00 |
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808e3f1ec3
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Fixing MacOS
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2021-05-12 23:33:10 +02:00 |
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6a36bd1043
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Fixing MacOS
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2021-05-12 23:30:46 +02:00 |
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