2020-03-30 15:46:54 +02:00
|
|
|
5 ! Nsort
|
2020-03-31 09:43:05 +02:00
|
|
|
2 1 1 4 2 ! Mult(Nsort)
|
2020-03-30 15:46:54 +02:00
|
|
|
3 ! lmax
|
|
|
|
complex ! choice of angular harmonics
|
|
|
|
0 0 0 0 ! l included for each sort
|
|
|
|
0 0 0 0 ! If split into ireps, gives number of ireps. for a given orbital (otherwise 0)
|
|
|
|
cubic ! choice of angular harmonics
|
|
|
|
0 0 2 0 ! l included for each sort
|
|
|
|
0 0 0 0 ! If split into ireps, gives number of ireps. for a given orbital (otherwise 0)
|
|
|
|
0 ! SO flag
|
|
|
|
complex ! choice of angular harmonics
|
|
|
|
0 0 0 0 ! l included for each sort
|
|
|
|
0 0 0 0 ! If split into ireps, gives number of ireps. for a given orbital (otherwise 0)
|
|
|
|
complex ! choice of angular harmonics
|
|
|
|
0 0 0 0 ! l included for each sort
|
|
|
|
0 0 0 0 ! If split into ireps, gives number of ireps. for a given orbital (otherwise 0)
|
|
|
|
complex
|
|
|
|
0 0 0 0
|
|
|
|
0 0 0 0
|
2020-03-31 09:43:05 +02:00
|
|
|
-0.09 0.43
|