Commit aea50b04 authored by Gregor Michalicek's avatar Gregor Michalicek

Merge branch 'develop' of iffgit.fz-juelich.de:fleur/fleur into develop

parents 8327863b 294af201
......@@ -73,10 +73,7 @@ CONTAINS
ALLOCATE( matel(neigf,DIMENSION%neigd,0:atoms%ntype) )
zMat%nbasfcn=lapw%nv(1)+atoms%nlotot
zmat%nbands=DIMENSION%neigd
zmat%l_real=.FALSE.
ALLOCATE(zmat%z_c(zMat%nbasfcn,zmat%nbands))
CALL usdus%init(atoms,2)
......@@ -93,8 +90,14 @@ CONTAINS
DO nk=mpi%irank+1,kpts%nkpt,mpi%isize
CALL lapw%init(input,noco, kpts,atoms,sym,nk,cell,.false., mpi)
zMat%nbasfcn=lapw%nv(1)+lapw%nv(2)+2*atoms%nlotot
zmat%nbands=DIMENSION%neigd
zmat%l_real=.FALSE.
IF (ALLOCATED(zmat%z_c)) DEALLOCATE(zmat%z_c)
ALLOCATE(zmat%z_c(zMat%nbasfcn,zmat%nbands))
CALL read_eig(eig_id,nk,1,neig=ne,eig=eig_shift(:,nk,1),zmat=zmat)
DO jsloc= 1,2
CALL read_eig(eig_id,nk,jsloc,neig=ne,zmat=zmat)
eig_shift(:,nk,1)=0.0 !not needed
CALL abcof(input,atoms,sym, cell,lapw,ne,usdus,noco,jsloc,oneD, &
acof(:,:,:,jsloc,1),bcof(:,:,:,jsloc,1),ccof(:,:,:,:,jsloc,1),zMat)
ENDDO
......@@ -401,8 +404,10 @@ CONTAINS
ELSE
bandf= 1
ENDIF
IF (ABS(AIMAG(matel(bandf,band2,n)))>1.e-15) &
CALL judft_error('Stop in ssomatel: diagonal matrix element not real')
IF (ABS(AIMAG(matel(bandf,band2,n)))>1.e-10) THEN
PRINT *,bandf,band2,n,AIMAG(matel(bandf,band2,n))
CALL judft_error('Stop in ssomatel: diagonal matrix element not real')
ENDIF
ENDDO
ENDDO
ENDIF
......
......@@ -92,7 +92,7 @@ CONTAINS
!Now output the results
call closeXMLElement('Forcetheorem_Loop_DMI')
CALL openXMLElementPoly('Forcetheorem_DMI',(/'qPoints','Angles '/),(/SIZE(this%evsum,2),SIZE(this%evsum,2)/))
CALL openXMLElementPoly('Forcetheorem_DMI',(/'qPoints','Angles '/),(/SIZE(this%evsum,2),SIZE(this%evsum,1)/))
DO q=1,SIZE(this%evsum,2)
WRITE(attributes(1),'(i5)') q
WRITE(attributes(2),'(f12.7)') this%evsum(0,q)
......@@ -107,6 +107,7 @@ CONTAINS
END DO
ENDDO
CALL closeXMLElement('Forcetheorem_DMI')
CALL judft_end("Forcetheorem DMI")
END SUBROUTINE dmi_postprocess
SUBROUTINE dmi_dist(this,mpi)
......
......@@ -66,7 +66,7 @@ CONTAINS
TYPE IS (t_forcetheo_jij)
ALLOCATE(q_vectors(3,SIZE(forcetheo%qvec,2)))
q_vectors=forcetheo%qvec
TYPE IS (t_forcetheo) ! DEFAULT
CLASS IS (t_forcetheo) ! DEFAULT
ALLOCATE(q_vectors(3,1))
q_vectors(:,1)=noco%qss
END SELECT
......
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