|
|
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 |
|
