Closed will1792 closed 6 years ago
G5 symmetry function is implemented.
calculate_sf now returns error code (and PAIR-NN prints error messages): 1: Invalid symmetry function type. 2: Zeta in G4/G5 is not integer.
calculate_sf
Fixed a bug in conditional statement.
G5 symmetry function is implemented.
calculate_sfnow returns error code (and PAIR-NN prints error messages): 1: Invalid symmetry function type. 2: Zeta in G4/G5 is not integer.Fixed a bug in conditional statement.