mirror of
https://github.com/triqs/dft_tools
synced 2024-12-27 06:43:40 +01:00
22 lines
957 B
Plaintext
22 lines
957 B
Plaintext
|
5 ! Nsort
|
||
|
|
2 1 1 4 2 ! Mult(Nsort)
|
||
|
|
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)
|
||
|
|
1 ! 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
|
||
|
|
-0.088 0.43 ! 0.40 gives warnings, 0.043 gives occ 1.996
|
||
|
|
0.04301
|