Commit c8f4642f authored by Gregor Michalicek's avatar Gregor Michalicek

Bugfix: remove the k point array vk from dos/evaldos.f90

...it is not initialized properly any more.
parent 7b891d9c
......@@ -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)
......
Markdown is supported
0% or
You are about to add 0 people to the discussion. Proceed with caution.
Finish editing this message first!
Please register or to comment