|
|
5bedc582b5
|
Merge branch 'master' of github.com:TREX-CoE/qmckl
|
2021-09-09 09:32:40 +02:00 |
|
|
|
007ae2f9a4
|
Comments
|
2021-09-09 09:32:36 +02:00 |
|
|
|
236307c4d4
|
Merge pull request #30 from v1j4y/ao_mo_vj
AO and MO related functions.
|
2021-09-06 09:48:03 +02:00 |
|
v1j4y
|
d704b19c13
|
Some improvements to the description.
|
2021-09-06 07:45:10 +02:00 |
|
Pablo de Oliveira Castro
|
e5806e676b
|
Make sure qmckl.h can be imported from C++ (#26)
When qmckl.h is included in a C++ file wrap the definitions in
an extern "C" block to avoid mangling.
|
2021-07-23 09:02:25 +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 |
|
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 |
|
