From c8f4642fc5153704bf625dda1eac0705a3e3842a Mon Sep 17 00:00:00 2001 From: Gregor Michalicek Date: Fri, 9 Mar 2018 15:45:41 +0100 Subject: [PATCH] Bugfix: remove the k point array vk from dos/evaldos.f90 ...it is not initialized properly any more. --- dos/evaldos.f90 | 14 +++++++------- 1 file changed, 7 insertions(+), 7 deletions(-) diff --git a/dos/evaldos.f90 b/dos/evaldos.f90 index 51d8869e..7a345600 100644 --- a/dos/evaldos.f90 +++ b/dos/evaldos.f90 @@ -61,7 +61,7 @@ INTEGER itria(3,2*kpts%nkpt),nevk(kpts%nkpt),itetra(4,6*kpts%nkpt) INTEGER, ALLOCATABLE :: ksym(:),jsym(:) - REAL vk(3,kpts%nkpt),wt(kpts%nkpt),voltet(6*kpts%nkpt),kx(kpts%nkpt),vkr(3,kpts%nkpt) + REAL wt(kpts%nkpt),voltet(6*kpts%nkpt),kx(kpts%nkpt),vkr(3,kpts%nkpt) REAL ev(dimension%neigd,kpts%nkpt),e(ned),gpart(ned,atoms%ntype),atr(2*kpts%nkpt) REAL e_grid(ned+1),spect(ned,3*atoms%ntype),ferwe(dimension%neigd,kpts%nkpt) REAL, ALLOCATABLE :: qal(:,:,:),qval(:,:,:),qlay(:,:,:),g(:,:),qal_tmp(:,:,:),qis(:),qvlay(:,:,:) @@ -164,7 +164,7 @@ ALLOCATE( orbcomp(dimension%neigd,23,atoms%nat),qintsl(nsld,dimension%neigd)) ALLOCATE( qmtsl(nsld,dimension%neigd),qmtp(dimension%neigd,atoms%nat),qvac(dimension%neigd,2)) ALLOCATE( qis(dimension%neigd),qvlay(dimension%neigd,vacuum%layerd,2)) - CALL read_eig(eig_id,k,jspin,bk=vk(:,k),wk=wt(k),neig=nevk(k),eig=ev(:,k)) + CALL read_eig(eig_id,k,jspin,wk=wt(k),neig=nevk(k),eig=ev(:,k)) CALL read_dos(eig_id,k,jspin,qal_tmp,qvac,qis,qvlay,qstars,ksym,jsym,mcd,qintsl,qmtsl,qmtp,orbcomp) IF (.NOT.l_orbcomp) THEN qal(1:lmax*atoms%ntype,:,k)=reshape(qal_tmp,(/lmax*atoms%ntype,size(qal_tmp,3)/)) @@ -249,7 +249,7 @@ IF ( jspin.EQ.1 ) THEN l_tria=.true. IF (input%film .AND. .NOT.oneD%odi%d1) THEN - CALL triang(vk,kpts%nkpt,itria,ntria,atr,as,l_tria) + CALL triang(kpts%bk,kpts%nkpt,itria,ntria,atr,as,l_tria) IF (sym%invs) THEN IF (abs(sym%nop2*as-0.5).GT.0.000001) l_tria=.false. ELSE @@ -283,7 +283,7 @@ l_tria=.true. GOTO 67 66 CONTINUE ! no tetrahedron-information of file - CALL triang(vk,kpts%nkpt,itria,ntria,atr,as,l_tria) + CALL triang(kpts%bk,kpts%nkpt,itria,ntria,atr,as,l_tria) l_tria=.true. ! YM: tetrahedrons is not the way in 1D IF (oneD%odi%d1) as = 0.0 @@ -294,7 +294,7 @@ ENDIF IF (l_tria) THEN - CALL make_tetra(kpts%nkpt,vk,ntria,itria,atr,& + CALL make_tetra(kpts%nkpt,kpts%bk,ntria,itria,atr,& ntetra,itetra,voltet) ELSE WRITE (6,*) 'no tetrahedron method with these k-points!' @@ -487,10 +487,10 @@ OPEN (18,FILE='bands'//spin12(jspin)) ntb = minval(nevk(:)) kx(1) = 0.0 - vkr(:,1)=matmul(vk(:,1),cell%bmat) + vkr(:,1)=matmul(kpts%bk(:,1),cell%bmat) DO k = 2, kpts%nkpt - vkr(:,k)=matmul(vk(:,k),cell%bmat) + vkr(:,k)=matmul(kpts%bk(:,k),cell%bmat) dk = (vkr(1,k)-vkr(1,k-1))**2 + (vkr(2,k)-vkr(2,k-1) )**2 + & (vkr(3,k)-vkr(3,k-1))**2 kx(k) = kx(k-1) + sqrt(dk) -- GitLab