bug fix help in paral_kgb case
Posted: Thu Jun 04, 2015 8:09 pm
Hi,
my routine make_efg_el.F90 fails in the fft parallel case. The idea in this routine is to FFT the converged ground state density rhor to reciprocal space, and do some sums involving the G vectors and the density. In the non-parallel case I knew the size of rhor and its transform based on elements of nfft(18) but in the parallel case apparently I don't anymore. Can someone direct me to the right documentation to understand how the parallel fft case works?
thanks,
Joe
my routine make_efg_el.F90 fails in the fft parallel case. The idea in this routine is to FFT the converged ground state density rhor to reciprocal space, and do some sums involving the G vectors and the density. In the non-parallel case I knew the size of rhor and its transform based on elements of nfft(18) but in the parallel case apparently I don't anymore. Can someone direct me to the right documentation to understand how the parallel fft case works?
thanks,
Joe