confused by code in hartre1.F90 (solved) [SOLVED]
Posted: Wed May 04, 2011 9:55 pm
I'm trying to write a small routine to calculate some energy term and I was using hartre1.F90 (in 6.6.2) as a template. This part is giving me trouble:
For my calculation, ngfft(:)=36 and for simplicity, qphon(:)=0. The result is
Shouldn't the G vectors be whole numbers; or am I missing something?
Thanks!
Code: Select all
do ii=1,3
id(ii)=ngfft(ii)/2+2
do ing=1,ngfft(ii)
ig=ing-(ing/id(ii))*ngfft(ii)-1
gq(ii,ing)=ig+qphon(ii)
end do
end do
For my calculation, ngfft(:)=36 and for simplicity, qphon(:)=0. The result is
Code: Select all
gq(1,:)=gq(2,:)=gq(3,:)=
-1.8000
-2.6000
-3.4000
-4.2000
-5.0000
-5.8000
-6.6000
-7.4000
-8.2000
-9.0000
-9.8000
-10.6000
-11.4000
-12.2000
-13.0000
-13.8000
-14.6000
-15.4000
-16.2000
-17.0000
-17.8000
-18.6000
-19.4000
-20.2000
-21.0000
-21.8000
-22.6000
-23.4000
-24.2000
-25.0000
-25.8000
-26.6000
-27.4000
-28.2000
-29.0000
-29.8000
Shouldn't the G vectors be whole numbers; or am I missing something?
Thanks!
