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Comments are more useful if they are not misleading

This commit is contained in:
Lorenzo Paulatto (naquite) 2021-02-03 19:55:09 +01:00
parent d78e82b2f2
commit 2ced57c157
1 changed files with 3 additions and 4 deletions
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7
PP/src/bands.f90
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@ -281,13 +281,12 @@ SUBROUTINE punch_band (filband, spin_component, lsigma, no_overlap)
!
! ps(ibnd,jbnd) = <S\psi_{k-1,ibnd} | \psi_{k,jbnd}>
!
! assign bands on the basis of the relative overlap
! Look for the largest of all overlaps
! assign bands on the basis of the relative overlap square modulus
!
closest_band(:,ik) = -1
psr(:,:) = DBLE(ps*DCONJG(ps)) ! square modulus of overlap
! Set-up a mask that is .true. only for bands that are less than 0.5 eV away
! Set-up a mask that is .true. only for bands that are less than 0.5 eV apart
DO ibnd = 1,nbnd
DO jbnd = 1,nbnd
mask(ibnd,jbnd) = ABS(et(jbnd,ik)-et(ibnd,ik-1))<0.5/rytoev
@ -300,7 +299,7 @@ SUBROUTINE punch_band (filband, spin_component, lsigma, no_overlap)
jbnd = maxpos(2)
!WRITE(*, '(3i3,f12.6)') iter, ibnd, jbnd, psr(ibnd,jbnd)
IF(ibnd==0 .or. jbnd==0) CALL errore("overlap", "mask has killed me", 2)
closest_band(jbnd,ik) = ibnd ! band closer to ibnd was jband
closest_band(jbnd,ik) = ibnd ! wfvc closer to jbnd at ik was iband at ik-1
IF(ABS(et(jbnd,ik)-et(ibnd,ik-1))>0.1/rytoev) THEN
WRITE(*,'(7x, "Overlap warning: bands", i3, " and", i3, '&