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mirror of https://github.com/TREX-CoE/qmckl.git synced 2024-11-19 20:42:50 +01:00
Commit Graph

369 Commits

Author SHA1 Message Date
Francois Coppens
81f5696950 Changed internal functions to static functions. Changed function names to conform with QMCkl naming conventions. Removed irrelevant debug output. qmckl_sherman_morrison() now returns false if the denominator is too close to 0 and true if it is ok. #25 2021-07-19 16:15:28 +02:00
vijay gopal chilkuri
4e31dc4ac4 Added Tests block and set the noexport tags. #25 2021-07-19 17:34:47 +05:30
vijay gopal chilkuri
897eb3f34e Added call to generate_f_interface in template. #25 2021-07-19 17:31:34 +05:30
vijay gopal chilkuri
6c2866967d Added call to generate_c_interface in template. #25 2021-07-19 17:31:11 +05:30
vijay gopal chilkuri
36e414aacd Added call to generate_c_header to template. #25 2021-07-19 17:30:10 +05:30
vijay gopal chilkuri
b0fd86db40 Added missing org file. #25 2021-07-19 15:31:07 +05:30
vijay gopal chilkuri
269f8d33d2 Added template org file for Francois. #25 2021-07-19 15:29:32 +05:30
Francois Coppens
f873b36213 First stage of QMCkl integration of Sherman-Morrison-Woodbury kernels. 2021-07-19 09:55:58 +02:00
c8cad59922 Added Fortran interfaces 2021-07-19 09:26:05 +02:00
cdf92e2464 Added AO_factor to AOs 2021-07-13 09:54:43 +02:00
75a93d12c6 Added AO polynomials 2021-07-12 15:04:21 +02:00
fba34e4982 Addd AO functions 2021-07-09 00:45:17 +02:00
e8a5103c92 Changed order of indices in AOs 2021-07-08 19:25:15 +02:00
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
704fddc7a5 Merge branch 'master' of github.com:TREX-CoE/qmckl 2021-07-08 01:25:17 +02:00
3ac753cc0a Debugging AOs 2021-07-08 01:25:09 +02:00
48855aa2ac Merge branch 'master' of github.com:TREX-CoE/qmckl 2021-07-07 19:09:18 +02:00
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