the size of rhog in tddft.F90

tsukagoshi · Post by **tsukagoshi** » Fri Jun 15, 2012 3:21 am

In tddft.F90, rhog is allocated as

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.