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f9219ad204
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Added fortran interfaces
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2021-07-04 15:19:57 +02:00 |
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04ed140e85
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Added missing Fortran interfaces
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2021-06-27 15:48:46 +02:00 |
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f005f587e7
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Error in FOrtran interface fixed
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2021-06-25 17:37:45 +02:00 |
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bd86faf1a6
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Merge branch 'master' of github.com:TREX-CoE/qmckl
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2021-06-24 00:18:24 +02:00 |
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616815b9b4
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comment
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2021-06-24 00:18:19 +02:00 |
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e329d0a125
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Merge branch 'master' of github.com:TREX-CoE/qmckl
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2021-06-23 23:59:47 +02:00 |
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2627368c54
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Added Fortran interfaces
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2021-06-23 23:58:28 +02:00 |
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569b78666e
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Added Fortran interfaces
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2021-06-23 23:44:20 +02:00 |
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efd32bcfe8
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Merge pull request #18 from v1j4y/rescaled_deriv_vj
Derivatives for two body Jastrow
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2021-06-23 09:10:16 +02:00 |
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vijay gopal chilkuri
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5a9f6da803
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Renamed nucleus_kappa to rescale_factor_kappa after merge. #17
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2021-06-23 11:22:02 +05:30 |
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vijay
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4c3479d1bd
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Merge branch 'master' into rescaled_deriv_vj
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2021-06-23 06:10:50 +05:30 |
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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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f8cb4d5ec4
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Merge branch 'master' into rescaled_deriv_vj
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2021-06-22 22:45:13 +02:00 |
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vijay gopal chilkuri
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2ef767faaf
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Fixed format in context definition for electrons. #17
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2021-06-22 21:05:18 +05:30 |
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vijay gopal chilkuri
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1bbded3153
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Added doc for en distances. #17
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2021-06-22 18:28:42 +05:30 |
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vijay gopal chilkuri
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fc8cb4a5a8
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Added proper tests for ee and en rescaled distances. #17
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2021-06-22 18:26:05 +05:30 |
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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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vijay gopal chilkuri
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45670c83d6
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Improved doc. #17
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2021-06-01 13:45:09 +05:30 |
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vijay gopal chilkuri
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e802e8d8f2
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Added en_distance_rescaled derivatives vs e. #17
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2021-06-01 13:43:13 +05:30 |
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vijay gopal chilkuri
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b2995f3073
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Fixed typo in org block header. #17
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2021-06-01 13:27:38 +05:30 |
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vijay gopal chilkuri
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cb70c1f568
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Created a function to provide the derivative functions along with Doc. #17
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2021-06-01 13:01:14 +05:30 |
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vijay gopal chilkuri
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55d749f5c6
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First a function to take the derivative vs e coords. #17
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2021-06-01 13:00:26 +05:30 |
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vijay gopal chilkuri
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59f284d765
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Added variables and doc for derivatives of ee_distance_rescaled. #17
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2021-06-01 10:31:26 +05:30 |
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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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