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362 Commits 16 Branches 9 Tags 89 MiB
f873b36213
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362 Commits

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Author SHA1 Message Date
Francois Coppens
f873b36213 First stage of QMCkl integration of Sherman-Morrison-Woodbury kernels. 2021-07-19 09:55:58 +02:00
Anthony Scemama
c8cad59922 Added Fortran interfaces 2021-07-19 09:26:05 +02:00
Anthony Scemama
cdf92e2464 Added AO_factor to AOs 2021-07-13 09:54:43 +02:00
Anthony Scemama
75a93d12c6 Added AO polynomials 2021-07-12 15:04:21 +02:00
Anthony Scemama
fba34e4982 Addd AO functions 2021-07-09 00:45:17 +02:00
Anthony Scemama
e8a5103c92 Changed order of indices in AOs 2021-07-08 19:25:15 +02:00
Anthony Scemama
e39a27db08
Merge pull request #23 from v1j4y/jastrow_vj 
Jastrow Factor
 2021-07-08 08:57:48 +02:00
vijay gopal chilkuri
af978e1b03 Everything good. Ready for merge. #22 2021-07-08 12:22:28 +05:30
vijay gopal chilkuri
45bc54d0f9 Reinstated tests for een_rescaled_n. #22 2021-07-08 12:11:26 +05:30
vijay gopal chilkuri
bcba93ee7e Reinstated tests for een_rescaled_e. #22 2021-07-08 12:09:22 +05:30
vijay gopal chilkuri
c8aef0d9ac Reinstated tests for factor_en_deriv_e. #22 2021-07-08 12:07:13 +05:30
vijay gopal chilkuri
2cd5a31cba Fixed bug in type_nucl_vector dim. #22 2021-07-08 12:03:42 +05:30
vijay gopal chilkuri
672f0e771c Fixed bug in factor_en. #22 2021-07-08 11:58:46 +05:30
vijay gopal chilkuri
be341f3afd Reinstated tests for factor_en. #22 2021-07-08 11:53:13 +05:30
vijay gopal chilkuri
0575638e5b Reinstate tests for factor_ee_deriv_e. #22 2021-07-08 11:49:52 +05:30
vijay gopal chilkuri
0342449621 Reinstate tests for factor_ee. #22 2021-07-08 11:41:32 +05:30
vijay gopal chilkuri
371b943aac Fixed some bugs in aord_vector dims. #22 2021-07-08 11:36:47 +05:30
vijay gopal chilkuri
dcff0cf4b4 Fixed bug in bord_vector dimension. #22 2021-07-08 11:30:07 +05:30
vijay gopal chilkuri
1821089880 Testing IX. #22 2021-07-08 11:10:10 +05:30
vijay gopal chilkuri
c838dabe3c Fix for type_nucl_vector. #22 2021-07-08 10:59:24 +05:30
vijay gopal chilkuri
b1d63752fb Fixed some warnings. #22 2021-07-08 10:40:24 +05:30
vijay gopal chilkuri
751d918147 Fixed size_t to int64_t. #22 2021-07-08 10:28:15 +05:30
vijay
cf9c3c0e3d
Merge branch 'master' into jastrow_vj 2021-07-08 10:10:13 +05:30
Anthony Scemama
704fddc7a5 Merge branch 'master' of github.com:TREX-CoE/qmckl 2021-07-08 01:25:17 +02:00
Anthony Scemama
3ac753cc0a Debugging AOs 2021-07-08 01:25:09 +02:00
Anthony Scemama
48855aa2ac Merge branch 'master' of github.com:TREX-CoE/qmckl 2021-07-07 19:09:18 +02:00
Anthony Scemama
8710a14d5a Download test-suite.log as artifact 2021-07-07 19:09:03 +02:00
vijay gopal chilkuri
0383b29b88 Testing - VIII. #22 2021-07-07 22:09:08 +05:30
vijay gopal chilkuri
a09c29eb64 Testing - VII. #22 2021-07-07 22:02:27 +05:30
vijay gopal chilkuri
0391efe5b8 Testing - VI. #22 2021-07-07 21:04:33 +05:30
vijay gopal chilkuri
c4b60c25f6 Testing - V. #22 2021-07-07 20:55:46 +05:30
vijay gopal chilkuri
e821fab575 Testing - IV. #22 2021-07-07 20:53:10 +05:30
vijay gopal chilkuri
49a3b3d414 Testing - III. #22 2021-07-07 20:48:49 +05:30
vijay gopal chilkuri
478ce7cc38 Testing - II. #22 2021-07-07 20:45:55 +05:30
vijay gopal chilkuri
22c8f01bab Testing. #22 2021-07-07 20:41:25 +05:30
vijay gopal chilkuri
dce0d9373e Part 1 test. #22 2021-07-07 20:30:19 +05:30
vijay gopal chilkuri
acf2dc217e Checking tests. #22 2021-07-07 20:22:51 +05:30
vijay gopal chilkuri
1fb5615035 Commented some tests. #22 2021-07-07 20:17:45 +05:30
vijay gopal chilkuri
21937c1e36 Activated all tests. #22 2021-07-07 19:56:58 +05:30
vijay gopal chilkuri
9d46ed28c5 Activated tests 1. #22 2021-07-07 19:46:18 +05:30
vijay gopal chilkuri
48436607d6 Activated header. #22 2021-07-07 19:42:07 +05:30
vijay gopal chilkuri
852e12ce91 Fixed names of argument lists. #22 2021-07-07 19:37:58 +05:30
vijay gopal chilkuri
56eae6d0ea Fix for kind in call to iand. #22 2021-07-07 19:22:15 +05:30
vijay gopal chilkuri
b4c7a8b0ac Removed jastrow tests for debugging github ci. #22 2021-07-07 19:18:11 +05:30
vijay gopal chilkuri
1b74243155 Done with factor_een_deriv_e. Needs testing. #22 2021-07-07 18:08:56 +05:30
vijay gopal chilkuri
9b697278d7 Added derivatives of rescale_een_e and rescale_een_n. #22 2021-07-07 17:49:03 +05:30
vijay gopal chilkuri
55ac5b3787 Added factor_een. #22 2021-07-07 14:06:18 +05:30
vijay gopal chilkuri
e0a291d4a7 Finalizing things before factor_een. #22 2021-07-07 13:40:28 +05:30
vijay gopal chilkuri
b6bb9be359 Finished een_rescale_n. #22 2021-07-07 12:40:23 +05:30
vijay gopal chilkuri
a7c1fe526e Working on factor_een. #22 2021-07-07 11:23:04 +05:30