vijay gopal chilkuri
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0151c441bc
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Removed n2.h file. #22
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2021-07-06 20:46:47 +05:30 |
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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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vijay gopal chilkuri
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9b55720fa0
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Removed jastrow tests for checking github ci. #22
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2021-07-06 20:05:03 +05:30 |
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vijay gopal chilkuri
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4c20982d6f
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Fixed memory lead in malloc caught by valgrind. #22
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2021-07-06 19:49:22 +05:30 |
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vijay gopal chilkuri
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9df44ee026
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Finished factor_en_deriv_e. #22
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2021-07-06 18:57:14 +05:30 |
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vijay gopal chilkuri
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b0f4069c5b
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Removed asserts for checking github build. #22
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2021-07-06 17:13:39 +05:30 |
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vijay gopal chilkuri
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a5a1e6dc2f
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Fixed unused variables warning. #22
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2021-07-06 17:12:31 +05:30 |
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vijay gopal chilkuri
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0f761ae86c
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Working on factor_en_deriv_e. #22
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2021-07-06 16:20:17 +05:30 |
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vijay gopal chilkuri
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7c226d0a99
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Finished factor_en. #22
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2021-07-06 15:51:51 +05:30 |
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vijay gopal chilkuri
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0df816c0ba
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Finished ee_deriv_e. #20
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2021-07-06 12:57:14 +05:30 |
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vijay gopal chilkuri
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c9decf482f
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Working on factor_ee_deriv_e. #22
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2021-07-05 22:58:04 +05:30 |
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vijay
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9b5c14b284
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Merge branch 'master' into jastrow_vj
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2021-07-05 18:34:38 +05:30 |
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vijay gopal chilkuri
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360587ef36
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Factor ee implemented. #22
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2021-07-05 18:32:05 +05:30 |
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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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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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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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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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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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