the size of rhog in tddft.F90
Posted: Fri Jun 15, 2012 3:21 am
In tddft.F90, rhog is allocated as
and forwarded to fourdp and hartre. In these routines, however, rhog is defined as rhog(2,nfft).
In tddft.F90, although, that might not affect the calculation because the size of the array does not change.
Indeed, I have changed rhog as
and checked the result. As expected, the result did not changed, however, I would propose to allocate rhog as (2,nfftdiel) to avoid confusion.
Code: Select all
allocate(rhog(nfftdiel,2),vhartr(nfftdiel))and forwarded to fourdp and hartre. In these routines, however, rhog is defined as rhog(2,nfft).
In tddft.F90, although, that might not affect the calculation because the size of the array does not change.
Indeed, I have changed rhog as
Code: Select all
allocate(rhog(2,nfftdiel),vhartr(nfftdiel))and checked the result. As expected, the result did not changed, however, I would propose to allocate rhog as (2,nfftdiel) to avoid confusion.