[util] vibra mass reading and static arrays
Vibra needs an overhaul. The current issues are present:
-
Masses has to be given on the input lines on AtomicCoordinatesAndSpecies
forvibra
. This is not optimal since the masses are not read from the standard Siesta routines. If I runsiesta
, I'll get a H mass of 1.01. But this mass will never enter the reading mechanism in Vibra. -
all arrays are statically fixed using vibra.h
-
Lapack is not used (easily fixed) -
more?
I have some code for fixing the last 2. I'll put up a WIP merge request. :)
Edited by Nick R. Papior