vijay gopal chilkuri
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ad824d0f71
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Renamed test file to n2 and fixed a few bugs. #162
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2021-07-05 14:37:09 +05:30 |
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vijay gopal chilkuri
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931d364b1d
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Jastrow specific test b2.h header added. #22
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2021-06-25 11:54:53 +05:30 |
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vijay gopal chilkuri
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32c0e7c723
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Added function to compute asymmetric factor. #22
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2021-06-25 08:54:50 +05:30 |
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vijay gopal chilkuri
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7bac20bfae
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Check if electron is provided in provide shell vgl.
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2021-06-25 07:48:54 +05:30 |
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vijay gopal chilkuri
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97ad53fd76
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Added public get and set functions. #22
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2021-06-25 07:48:08 +05:30 |
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vijay gopal chilkuri
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01516c84c5
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Added checking providers for electron and nucleus distance. #22
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2021-06-24 17:32:42 +05:30 |
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vijay gopal chilkuri
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de65455eee
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moved the provided function. #22
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2021-06-24 17:26:24 +05:30 |
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vijay gopal chilkuri
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06ad700b29
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Started work on finalizing Jastrow. #22
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2021-06-24 17:09:39 +05:30 |
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vijay gopal chilkuri
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d487b5365f
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Implemented setters and getters. #22
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2021-06-24 17:05:16 +05:30 |
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vijay
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88977ea349
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Merge branch 'master' into jastrow_vj
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2021-06-24 14:46:47 +05:30 |
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vijay gopal chilkuri
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04de6a5b52
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Fixed typos and bugs. #22
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2021-06-24 14:44:43 +05:30 |
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vijay gopal chilkuri
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c945514e56
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Added all the required tables and data for Jastrow. #22
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2021-06-24 14:42:33 +05:30 |
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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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vijay
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938f362094
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Merge branch 'master' into jastrow_vj
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2021-06-23 18:19:59 +05:30 |
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vijay gopal chilkuri
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7593bf7436
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Added jastrow header to context. #22
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2021-06-23 17:56:01 +05:30 |
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vijay gopal chilkuri
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8d9c02c05c
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Removed chameleon from header. #22
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2021-06-23 17:34:37 +05:30 |
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vijay gopal chilkuri
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062a1b8b55
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Removed advanced chameleon configure options in this user friendly build. #22
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2021-06-23 17:29:39 +05:30 |
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vijay gopal chilkuri
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5461d75161
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Added jastrow context. #22
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2021-06-23 17:27:01 +05:30 |
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vijay gopal chilkuri
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25b30382dc
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Modified library function. #20
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2021-06-23 15:08:38 +05:30 |
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vijay gopal chilkuri
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b63f28ee72
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Working on context.
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2021-06-23 14:25:59 +05:30 |
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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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fe0d51b968
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Started working on Jastrow. #20
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2021-06-23 12:18:43 +05:30 |
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vijay gopal chilkuri
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a0087ee4f2
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Merge branch 'rescaled_deriv_vj' into chameleon_build_vj
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2021-06-23 11:31:07 +05:30 |
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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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4d7e334da7
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Fixed format in context definition for electrons. #20
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2021-06-22 21:03:39 +05:30 |
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vijay gopal chilkuri
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440ac2b752
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Added CFLAGS and CPPFLAGS for Chameleon. #20
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2021-06-22 20:44:51 +05:30 |
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vijay gopal chilkuri
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856adafb16
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Added chameleon usage indication in configure output. #20
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2021-06-22 20:38:29 +05:30 |
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vijay gopal chilkuri
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79077f3a06
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Fixed indent in configure.ac. #20
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2021-06-22 20:31:37 +05:30 |
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vijay gopal chilkuri
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20a73f27c7
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Modify readme 2. #20
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2021-06-22 20:27:30 +05:30 |
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vijay gopal chilkuri
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5b68b96b73
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Modify readme. #20
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2021-06-22 19:59:05 +05:30 |
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vijay gopal chilkuri
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2a0469eb01
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Update README.md to reflect installation with chameleon. #20
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2021-06-22 19:54:55 +05:30 |
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vijay gopal chilkuri
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4430414dc9
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Begin inclusion of chameleon in qmckl. #20
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2021-06-22 19:52:11 +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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