vijay gopal chilkuri
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a09c29eb64
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Testing - VII. #22
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2021-07-07 22:02:27 +05:30 |
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vijay gopal chilkuri
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0391efe5b8
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Testing - VI. #22
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2021-07-07 21:04:33 +05:30 |
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vijay gopal chilkuri
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c4b60c25f6
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Testing - V. #22
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2021-07-07 20:55:46 +05:30 |
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vijay gopal chilkuri
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e821fab575
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Testing - IV. #22
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2021-07-07 20:53:10 +05:30 |
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vijay gopal chilkuri
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49a3b3d414
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Testing - III. #22
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2021-07-07 20:48:49 +05:30 |
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vijay gopal chilkuri
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478ce7cc38
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Testing - II. #22
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2021-07-07 20:45:55 +05:30 |
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vijay gopal chilkuri
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22c8f01bab
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Testing. #22
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2021-07-07 20:41:25 +05:30 |
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vijay gopal chilkuri
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dce0d9373e
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Part 1 test. #22
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2021-07-07 20:30:19 +05:30 |
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vijay gopal chilkuri
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acf2dc217e
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Checking tests. #22
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2021-07-07 20:22:51 +05:30 |
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vijay gopal chilkuri
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1fb5615035
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Commented some tests. #22
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2021-07-07 20:17:45 +05:30 |
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vijay gopal chilkuri
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21937c1e36
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Activated all tests. #22
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2021-07-07 19:56:58 +05:30 |
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vijay gopal chilkuri
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9d46ed28c5
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Activated tests 1. #22
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2021-07-07 19:46:18 +05:30 |
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vijay gopal chilkuri
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48436607d6
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Activated header. #22
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2021-07-07 19:42:07 +05:30 |
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vijay gopal chilkuri
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852e12ce91
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Fixed names of argument lists. #22
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2021-07-07 19:37:58 +05:30 |
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vijay gopal chilkuri
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56eae6d0ea
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Fix for kind in call to iand. #22
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2021-07-07 19:22:15 +05:30 |
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vijay gopal chilkuri
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b4c7a8b0ac
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Removed jastrow tests for debugging github ci. #22
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2021-07-07 19:18:11 +05:30 |
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vijay gopal chilkuri
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1b74243155
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Done with factor_een_deriv_e. Needs testing. #22
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2021-07-07 18:08:56 +05:30 |
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vijay gopal chilkuri
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9b697278d7
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Added derivatives of rescale_een_e and rescale_een_n. #22
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2021-07-07 17:49:03 +05:30 |
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vijay gopal chilkuri
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55ac5b3787
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Added factor_een. #22
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2021-07-07 14:06:18 +05:30 |
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vijay gopal chilkuri
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e0a291d4a7
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Finalizing things before factor_een. #22
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2021-07-07 13:40:28 +05:30 |
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vijay gopal chilkuri
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b6bb9be359
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Finished een_rescale_n. #22
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2021-07-07 12:40:23 +05:30 |
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vijay gopal chilkuri
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a7c1fe526e
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Working on factor_een. #22
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2021-07-07 11:23:04 +05:30 |
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vijay gopal chilkuri
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2af6e36252
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Reinstated all tests. #22
|
2021-07-06 21:29:42 +05:30 |
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vijay gopal chilkuri
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2055cc59be
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Reinstated some tests. #22
|
2021-07-06 21:24:44 +05:30 |
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vijay gopal chilkuri
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dfd1b01cbd
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Testing include of n2 file. #22
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2021-07-06 20:58:11 +05:30 |
|
vijay gopal chilkuri
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5d17992339
|
Removed n2 header from jastrow tests. #22
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2021-07-06 20:55:15 +05:30 |
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vijay gopal chilkuri
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a94c6a598a
|
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
|
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
|
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
|
2021-06-25 08:54:50 +05:30 |
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vijay gopal chilkuri
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7bac20bfae
|
Check if electron is provided in provide shell vgl.
|
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
|
2021-06-24 00:18:19 +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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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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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.
|
2021-06-23 14:25:59 +05:30 |
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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
|
2021-06-22 21:05:18 +05:30 |
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vijay gopal chilkuri
|
4d7e334da7
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Fixed format in context definition for electrons. #20
|
2021-06-22 21:03:39 +05:30 |
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vijay gopal chilkuri
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1bbded3153
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Added doc for en distances. #17
|
2021-06-22 18:28:42 +05:30 |
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vijay gopal chilkuri
|
fc8cb4a5a8
|
Added proper tests for ee and en rescaled distances. #17
|
2021-06-22 18:26:05 +05:30 |
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|
0db9c6009d
|
Ideas for improvement
|
2021-06-14 12:53:38 +02:00 |
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|
4bcb9b980c
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Implemented AO primitives
|
2021-06-10 23:54:39 +02:00 |
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|
4ae5517641
|
Working on AOs
|
2021-06-10 00:10:19 +02:00 |
|
|
8090edc771
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Fix AO tests
|
2021-06-03 22:34:23 +02:00 |
|
|
58cd3f009d
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Added test data for ch3clbrf
|
2021-06-03 18:26:00 +02:00 |
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|
d88ade486b
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Clean cppcheck
|
2021-06-03 01:48:26 +02:00 |
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|
36293d892e
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Clean configure
|
2021-06-03 01:32:50 +02:00 |
|
vijay gopal chilkuri
|
45670c83d6
|
Improved doc. #17
|
2021-06-01 13:45:09 +05:30 |
|
vijay gopal chilkuri
|
e802e8d8f2
|
Added en_distance_rescaled derivatives vs e. #17
|
2021-06-01 13:43:13 +05:30 |
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vijay gopal chilkuri
|
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
|
cb70c1f568
|
Created a function to provide the derivative functions along with Doc. #17
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2021-06-01 13:01:14 +05:30 |
|
vijay gopal chilkuri
|
55d749f5c6
|
First a function to take the derivative vs e coords. #17
|
2021-06-01 13:00:26 +05:30 |
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vijay gopal chilkuri
|
59f284d765
|
Added variables and doc for derivatives of ee_distance_rescaled. #17
|
2021-06-01 10:31:26 +05:30 |
|
vijay gopal chilkuri
|
86634c373e
|
Changed doc for rescaled distances. #15
|
2021-05-26 14:22:52 +05:30 |
|
vijay gopal chilkuri
|
7924600602
|
Extended error arg list to 20 and restored nuclear charge test. #15
|
2021-05-26 14:21:11 +05:30 |
|
vijay gopal chilkuri
|
1208ddd73b
|
Added checks for LDB and LDC in qmckl_distance. #15
|
2021-05-26 14:08:09 +05:30 |
|
vijay gopal chilkuri
|
43197f390a
|
Changed variable kappa etc to rescaled_factor_kappa. #15
|
2021-05-26 13:32:48 +05:30 |
|
vijay gopal chilkuri
|
2e955f230d
|
Fixed distances_rescaled. #15
|
2021-05-26 13:19:31 +05:30 |
|
vijay gopal chilkuri
|
7f9117434d
|
Finished adding all rescaled distances. Need to add tests. #15
|
2021-05-26 13:03:54 +05:30 |
|
vijay gopal chilkuri
|
c02d8871d8
|
Function to calculate rescaled distances for elec-nucl. #15
|
2021-05-26 12:52:28 +05:30 |
|
vijay gopal chilkuri
|
ef51934c7c
|
Added kappa (distance rescale factor) to electron and nucleus structs along with tests. #15
|
2021-05-26 11:59:03 +05:30 |
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vijay gopal chilkuri
|
f416799623
|
Completed tests for qmckl_error and added expression for rescaled distances. #15
|
2021-05-26 09:36:38 +05:30 |
|
vijay gopal chilkuri
|
e3a08947bd
|
Working on rescaled distances. #15
|
2021-05-25 17:48:25 +05:30 |
|
vijay gopal chilkuri
|
8fc3aa9330
|
Added test for qmckl_set_error and qmckl_get_error. #15
|
2021-05-25 17:16:21 +05:30 |
|
vijay gopal chilkuri
|
7c7a166bb8
|
Added test for qmckl_est_error. #15
|
2021-05-25 13:34:33 +05:30 |
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vijay gopal chilkuri
|
97e74c6c3f
|
Working on tests for QMCKL_ERROR. #15
|
2021-05-25 13:29:37 +05:30 |
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vijay gopal chilkuri
|
9479ec51ff
|
Fixed typo in qmckl.org and added a rule to use Python3 in init.el. #15
|
2021-05-25 13:07:24 +05:30 |
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|
2bbef647f5
|
No bugs with Clang static analyzer
|
2021-05-19 22:49:32 +02:00 |
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|
bbb6fac5db
|
Added cppcheck
|
2021-05-19 01:49:41 +02:00 |
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16595f898b
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Fixed Makefile
|
2021-05-19 01:35:34 +02:00 |
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