|
|
d04232bb7b
|
Foce ao_normalized=true for qp_create
|
2025-02-18 11:36:56 +01:00 |
|
|
|
a1ff1a3efc
|
Fixed qp_create for cc-pcvnz basis
|
2025-02-17 14:07:12 +01:00 |
|
|
|
7738a8ab81
|
Fixed 9a840ae
|
2025-02-14 12:42:49 +01:00 |
|
|
|
9d2a2ee754
|
Introducing trexion convention
|
2025-02-12 12:01:04 +01:00 |
|
|
|
9927328138
|
Changed dummy into ghost
|
2024-02-28 18:15:25 +01:00 |
|
|
|
46e3faed3c
|
allow no basis set
continuous-integration/drone/push Build was killed
|
2023-05-10 15:05:18 +02:00 |
|
|
|
ddf2035d2b
|
OCaml code modernization
|
2023-02-06 16:32:23 +01:00 |
|
|
|
2a98378fca
|
Fix basis bugs when working on trexio
|
2021-12-30 14:43:14 +01:00 |
|
|
|
b2cb796d90
|
Removed debug prints
|
2021-12-10 18:43:05 +01:00 |
|
|
|
13eee57e67
|
Update for TREXIOv2
|
2021-12-07 19:30:32 +01:00 |
|
|
|
0bf0513fb1
|
Added VERSION file
|
2021-06-11 14:18:23 +02:00 |
|
|
|
63d407e4d2
|
Normalization in basis
|
2021-06-01 19:46:15 +02:00 |
|
|
|
1685e41258
|
Added basis module for easy export
|
2021-05-21 18:26:50 +02:00 |
|
|
|
68b33e4b35
|
Changed Symmetry into Angmom in OCaml
|
2021-05-21 16:42:48 +02:00 |
|
|
|
75891f14b7
|
Linear dependencies cutoff
|
2020-05-25 11:31:28 +02:00 |
|
|
|
ad8adda841
|
Documentation in configure
|
2020-02-04 19:04:36 +01:00 |
|
|
|
4dde03bf38
|
Allow negative charges in qp_create_ezfio
|
2019-11-26 14:27:48 +01:00 |
|
|
|
09eab3db06
|
Removed core
|
2019-03-13 15:49:57 +01:00 |
|
|
|
da3ba4ef4b
|
Removed Core from qp_create_ezfio.ml
|
2019-03-13 11:35:21 +01:00 |
|
|
|
24d9745056
|
Initial commit
|
2019-01-25 11:39:31 +01:00 |
|
