Commit f02e2bab by Frank Freimuth

### Update wann_uHu.F

parent d9cc7474
 ... ... @@ -1042,19 +1042,19 @@ c if (mod(i_rec-1,isize).eq.irank) then eig(nslibd) = eigg(i) we(nslibd) = we(i) if(l_noco)then funbas = nv(1) + nlotot funbas = funbas+nv(2) + nlotot ! funbas = nv(1) + nlotot ! funbas = funbas+nv(2) + nlotot else funbas = nv(jspin) + nlotot ! funbas = nv(jspin) + nlotot endif IF (zzMat%l_real) THEN do j = 1,funbas zMat%data_r(j,nslibd) = zzMat%data_r(j,i) enddo ! do j = 1,funbas zMat%data_r(:,nslibd) = zzMat%data_r(:,i) ! enddo ELSE do j = 1,funbas zMat%data_c(j,nslibd) = zzMat%data_c(j,i) enddo ! do j = 1,funbas zMat%data_c(:,nslibd) = zzMat%data_c(:,i) ! enddo END IF endif enddo ... ... @@ -1127,15 +1127,15 @@ c if (mod(i_rec-1,isize).eq.irank) then eig_b(nslibd_b) = eigg(i) we_b(nslibd_b) = we_b(i) if(l_noco)then funbas = nv_b(1) + nlotot funbas = funbas+nv_b(2) + nlotot ! funbas = nv_b(1) + nlotot ! funbas = funbas+nv_b(2) + nlotot else funbas = nv_b(jspin) + nlotot ! funbas = nv_b(jspin) + nlotot endif IF (zzMat%l_real) THEN do j = 1,funbas zMat_b%data_r(j,nslibd_b) = zzMat%data_r(j,i) enddo ! do j = 1,funbas zMat_b%data_r(:,nslibd_b) = zzMat%data_r(:,i) ! enddo ELSE do j = 1,funbas zMat_b%data_c(j,nslibd_b) = zzMat%data_c(j,i) ... ... @@ -1258,19 +1258,19 @@ c*********************************************************** eig_b2(nslibd_b2) = eigg(i) we_b2(nslibd_b2) = we_b2(i) if(l_noco)then funbas = nv_b2(1) + nlotot funbas = funbas+nv_b2(2) + nlotot ! funbas = nv_b2(1) + nlotot ! funbas = funbas+nv_b2(2) + nlotot else funbas = nv_b2(jspin_b) + nlotot ! funbas = nv_b2(jspin_b) + nlotot endif IF (zzMat%l_real) THEN do j = 1,funbas zMat_b2%data_r(j,nslibd_b2) = zzMat%data_r(j,i) enddo ! do j = 1,funbas zMat_b2%data_r(:,nslibd_b2) = zzMat%data_r(:,i) ! enddo ELSE do j = 1,funbas zMat_b2%data_c(j,nslibd_b2) = zzMat%data_c(j,i) enddo ! do j = 1,funbas zMat_b2%data_c(:,nslibd_b2) = zzMat%data_c(:,i) ! enddo END IF endif enddo ... ... @@ -1422,15 +1422,17 @@ c endif if(.not.l_skip_int) then call cpu_time(t0) call wann_uHu_int(cmplx(1.,0.),nvd,k1d,k2d,k3d,n3d, > nv_b(jspin),nv_b2(jspin_b),nbnd,neigd, > nslibd_b,nslibd_b2,nbasfcn,addnoco,addnoco2, > k1_b(:,jspin), k2_b(:,jspin), k3_b(:,jspin), > gb(:,ikpt_b,ikpt), > k1_b2(:,jspin_b),k2_b2(:,jspin_b),k3_b2(:,jspin_b), > gb(:,ikpt_b2,ikpt), > bkpt,bbmat,vpw(:,jspin3),zMat_b,zMat_b2,rgphs, > ustep,ig,jspin.eq.jspin_b,sign2, > uHu(:,:,ikpt_b2,ikpt_b,i_rec)) > nv_b(jspin),nv_b2(jspin_b),nbnd,neigd, > nslibd_b,nslibd_b2,nbasfcn,addnoco,addnoco2, ! > k1_b(:,jspin), k2_b(:,jspin), k3_b(:,jspin), > lapw_b%k1(:,jspin),lapw_b%k2(:,jspin),lapw_b%k1(:,jspin), > gb(:,ikpt_b,ikpt), ! > k1_b2(:,jspin_b),k2_b2(:,jspin_b),k3_b2(:,jspin_b), > lapw_b2%k1(:,jspin),lapw_b2%k2(:,jspin),lapw_b2%k1(:,jspin), > gb(:,ikpt_b2,ikpt), > bkpt,bbmat,vpw(:,jspin3),zMat_b,zMat_b2,rgphs, > ustep,ig,jspin.eq.jspin_b,sign2, > uHu(:,:,ikpt_b2,ikpt_b,i_rec)) call cpu_time(t1) t_int = t_int + t1 - t0 endif ... ...
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