SUBROUTINE stern_symm() !Finds a list of unique G vectors to run Sternheimer linear system on. !I still can't find an easy way to prove that from the irreducible set !of G vectors obtained here we uniquely reconstruct the full set of G vectors !even though I'm pretty sure that's the case... USE kinds, ONLY : DP USE symm_base, ONLY : nsym, s, time_reversal, t_rev, ftau, invs USE gwsigma, ONLY : sigma, sigma_g, nrsco, nlsco, fft6_g2r, ecutsco, ngmpol USE gwsymm, ONLY : ngmunique, ig_unique, sym_ig, sym_friend USE gvect, ONLY : g, ngm, ecutwfc, nl USE modes, ONLY : nsymq, invsymq !, gi, gimq, irgq, irotmq, minus_q IMPLICIT NONE INTEGER :: ig, igp, npe, irr, icounter, ir, irp INTEGER :: isym INTEGER :: gmapsym(ngm,48) COMPLEX(DP) :: eigv(ngm,48) LOGICAL :: unique_g ig_unique(:) = 0 gmapsym(:,:) = 0 sym_ig(:) = 0 sym_friend(:) = 0 CALL gmap_sym(nsym, s, ftau, gmapsym, eigv, invs) ngmunique = 0 do isym = 1, nsymq WRITE(6,'(3i4)') s(:,:,isym) WRITE(6,*) WRITE(6,'(3i4)') s(:,:,invs(isym)) WRITE(6,*) WRITE(6,*) enddo !Find number of unique vectors: write(6,'("Number of symmops in Small G_q: ", i4)'), nsymq ngmunique = 1 ig_unique(1) = 1 DO ig = 2, ngmpol unique_g = .true. !Loop over symmetry operations in small group of q. DO isym = 1, nsymq DO igp = 1, ngmunique !IF (gmapsym(ig,invs(isym)).eq.ig_unique(igp)) then IF (ig.eq.gmapsym(ig_unique(igp), invs(isym))) then unique_g = .false. !Rotation R^{-1}(ig) = ig_{un} sym_ig(ig) = isym !Corresponding unique vector sym_friend(ig) = ig_unique(igp) ENDIF ENDDO ENDDO IF(unique_g) then !increment number of unique vectors by one and, keep track of its index. ngmunique = ngmunique + 1 ig_unique(ngmunique) = ig ENDIF ENDDO write(6,'("ngmpol and ngmunique", i4, i4)'), ngmpol, ngmunique END SUBROUTINE stern_symm