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- Wed Sep 13, 2017 5:02 pm
- Forum: Improving ABINIT
- Topic: Symmetrization in the nlinopt subroutine
- Replies: 0
- Views: 6807
Symmetrization in the nlinopt subroutine
Dear developers, I am confused with the following lines in the nlinopt subroutine. ! symmetrize the momentum matrix elements do lx=1,3 do ly=1,3 do lz=1,3 i1=sym(lx,ly,lz)+sym(lx,lz,ly) i2=sym(ly,lx,lz)+sym(ly,lz,lx) i3=sym(lz,lx,ly)+sym(lz,ly,lx) px(ist1,ist2,lx,ly,lz)=i1*pmat(ist1,ist2,ik,lx,isp) ...