1
0
mirror of https://github.com/TREX-CoE/qmckl.git synced 2024-11-03 12:43:57 +01:00
Commit Graph

21 Commits

Author SHA1 Message Date
6fb261d635 warnings 2022-04-05 11:15:42 +02:00
bac1eb33f0 Fixed configure for Nvidian compilers 2022-04-04 12:11:26 +02:00
ff526a18cb Fix Clang build 2022-02-25 13:57:13 +01:00
1a5b76157b Updated documentation 2022-02-24 19:06:19 +01:00
c93e7828c5 Added qmckl_context_touch for benchmarking 2022-02-17 22:29:53 +01:00
0c9a50a681 Introduced points in electron 2022-01-26 17:07:59 +01:00
c4635e9296 Added qmckl_point 2022-01-20 01:50:54 +01:00
v1j4y
e2a9f9d7bb Fixed bug in mo_vgl where ao_vgl was not given as dependency. #41 2021-10-25 18:45:06 +02:00
v1j4y
705af0b084 Working on local energy. #41 2021-10-11 16:06:23 +02:00
v1j4y
59d4c91edf Updated name change to header files. #41 2021-10-04 17:03:12 +02:00
v1j4y
5e399a423e Added det struct to context. #41 2021-10-04 16:52:13 +02:00
v1j4y
3fa60a3009 Implemented MOs. Needs testing. #32 2021-09-15 18:30:41 +02:00
vijay gopal chilkuri
7593bf7436 Added jastrow header to context. #22 2021-06-23 17:56:01 +05:30
4bcb9b980c Implemented AO primitives 2021-06-10 23:54:39 +02:00
4ae5517641 Working on AOs 2021-06-10 00:10:19 +02:00
8090edc771 Fix AO tests 2021-06-03 22:34:23 +02:00
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
f2b109e14b Added nucleus 2021-05-16 01:31:08 +02:00
ee9e3c5b55 Removed need for munit 2021-05-11 16:47:22 +02:00
d4711206f0 Introduced qmckl.h in org files 2021-05-11 13:57:23 +02:00
c61556ef77 Working on automake 2021-05-11 11:45:49 +02:00