eginer
bb23d6a5b5
Fixed the pt_charges bug:
...
+ added the pt_charges integrals to the usual v_ne
+ added only the nuclei_pt_charge interaction to the usual nuclear_repulsion (and not the pt_charge_pt_charge interaction)
2023-06-12 13:36:01 +02:00
5b6ecfa564
Improve thread-safety
continuous-integration/drone/push Build was killed
2023-04-17 17:03:16 +02:00
eginer
766fabf1d2
point charges work
2023-02-07 12:50:33 +01:00
a90b446beb
Fixed floating-point exceptions
2020-05-25 19:22:10 +02:00
9c52a612dd
Interatomic distance
2020-05-25 09:29:57 +02:00
c614cb3922
Fixed conversion
2020-05-15 15:12:39 +02:00
bf96d8c0c8
Renamed disk_access_nuclear_repulsion
2019-07-23 14:54:03 +02:00
24d9745056
Initial commit
2019-01-25 11:39:31 +01:00
