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

37 Commits

Author SHA1 Message Date
8b9b671c84 Improve build system 2021-05-10 10:05:50 +02:00
66d606ff1e -DHAVE_CONFIG_H 2021-05-09 02:12:38 +02:00
e2e46d0714 Moved documentation in share/doc 2021-04-30 01:26:19 +02:00
59d56f6b27 Hide code in doc 2021-04-21 13:00:24 +02:00
399a632bdd Add doc in dist, and text doc 2021-04-21 12:44:03 +02:00
e18655b147 Added qmckl_electron 2021-04-21 01:56:47 +02:00
afd3f6ae7a Added test to set basis set parameters 2021-04-18 15:10:55 +02:00
33f33fcdf3 Auto-generate interfaces 2021-04-16 01:09:41 +02:00
ff8330f8f9 Include lib.org 2021-04-09 11:26:04 +02:00
aa8a1fd3b1 Added AO struct 2021-04-01 01:26:07 +02:00
fac7e9d74f Easier context 2021-03-30 14:51:23 +02:00
a295cfe22e Compliant with CERT standard 2021-03-29 01:17:33 +02:00
b1f1843e01 Fixed bug in polynomials 2021-03-19 23:16:30 +01:00
14c216a51a FIxed tests 2021-03-19 00:16:18 +01:00
8c7a1df382 All tests fixed 2021-03-19 00:10:35 +01:00
1af0bf053f Memory checking 2021-03-18 18:02:34 +01:00
342c337677 Separated org-mode files 2021-03-09 01:16:23 +01:00
6f2adf2921 qmckl_memory 2021-02-19 01:39:42 +01:00
680a0880b4 Added file names as properties 2020-12-24 17:47:36 +01:00
d2bab284ac Tilde 2020-12-03 18:57:15 +01:00
23a370bc47 Merge branch 'main' of github.com:TREX-CoE/qmckl into main 2020-11-14 18:30:07 +01:00
6b797bd5d4 Added AO basis in context. Tests to do 2020-11-14 18:27:38 +01:00
d50737687c Inline function in polynomials 2020-11-07 16:38:32 +01:00
3852dad53d Reordering of powers in polynomials 2020-11-06 12:10:20 +01:00
abbc12e160 Transposed VGL in ao_polynomials 2020-11-06 11:01:33 +01:00
09a6402783 Better org-mode for documentation 2020-11-05 15:34:58 +01:00
ccc1b835d1 Simplify org-mode 2020-11-05 15:27:25 +01:00
e774a725b9 Merging org files 2020-11-05 12:57:39 +01:00
2467214b3a Introduced Gaussian basis functions 2020-11-05 00:46:19 +01:00
00a051af49 Added const attributes 2020-10-31 19:07:57 +01:00
8147ad22a7 Optimizations in polynomials 2020-10-28 19:28:27 +01:00
abc0e6b5ab Optimized polynomials 2020-10-27 17:35:49 +01:00
a20394f636 Indentation 2020-10-26 19:36:25 +01:00
d91cb765e3 Tests in Fortran 2020-10-26 19:33:31 +01:00
8df6823f50 Removed C interface from export 2020-10-25 15:25:15 +01:00
959d4d1110 Added noexport 2020-10-25 15:16:02 +01:00
5e9e74f743 Added polynomials 2020-10-25 15:03:01 +01:00