Commit 489c0904 authored by Daniel Wortmann's avatar Daniel Wortmann

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

parents 3092b242 bfaea469
......@@ -70,7 +70,7 @@ c---> are real.
+ ="rot_den_mat",hint=
+ 'After the rotation of the density matrix in the '//
+ 'muffin-tin sphere one diagonal element of the '//
+ '(hermitian) density matrix is not real. That means '//fg
+ '(hermitian) density matrix is not real. That means '//
+ 'that the density matrix was probably damaged.')
ENDIF
ENDDO
......
......@@ -456,8 +456,6 @@ CONTAINS
IF ((obsolete%lepr.EQ.1).AND.(mpi%irank.EQ.0)) THEN
WRITE ( 6,'(//,'' Reference energies for energy parameters'')')
WRITE ( 6,'('' ----------------------------------------'')')
WRITE (16,'(//,'' Reference energies for energy parameters'')')
WRITE (16,'('' ----------------------------------------'')')
ENDIF
!
spins: DO jsp = 1,input%jspins
......@@ -473,7 +471,6 @@ CONTAINS
vbar = vr(j,0,n,jsp)/rj
IF (mpi%irank.EQ.0) THEN
WRITE ( 6,'('' spin'',i2,'', atom type'',i3,'' ='',f12.6,'' r='',f8.5)') jsp,n,vbar,rj
WRITE (16,'('' spin'',i2,'', atom type'',i3,'' ='',f12.6,'' r='',f8.5)') jsp,n,vbar,rj
ENDIF
ELSE
vbar = 0.0
......@@ -511,7 +508,6 @@ CONTAINS
vz0 = vz(1,ivac,jsp)
IF (mpi%irank.EQ.0) THEN
WRITE ( 6,'('' spin'',i2,'', vacuum '',i3,'' ='',f12.6)') jsp,ivac,vz0
WRITE (16,'('' spin'',i2,'', vacuum '',i3,'' ='',f12.6)') jsp,ivac,vz0
ENDIF
ENDIF
evac(ivac,jsp) = enpara%evac0(ivac,jsp) + vz0
......
......@@ -172,7 +172,7 @@ CONTAINS
WRITE (6,FMT=8020) ((force_a4_is(dir,n,jsp)),dir=1,3) ! 8020
WRITE (6,FMT=8015) n
WRITE (6,FMT=8020) ((force_a4_mt(dir,n,jsp)),dir=1,3) ! 8020
FORMAT (' FORCES: IS ADDITION TO EQUATION A4 FOR ATOM TYPE',i4)
8010 FORMAT (' FORCES: IS ADDITION TO EQUATION A4 FOR ATOM TYPE',i4)
8015 FORMAT (' FORCES: MT ADDITION TO EQUATION A4 FOR ATOM TYPE',i4)
! 8025 FORMAT (' FORCES: VACUUM ADD. TO EQUATION A4 FOR ATOM TYPE',i4)
! 8020 FORMAT (' FX_A4=',2f19.15,' FY_A4=',2f19.15,' FZ_A4=',2f19.15)
......
......@@ -54,9 +54,11 @@ C
PRINT*,"calculate wigner-matrix"
IF (.NOT.odi%d1) THEN
ALLOCATE (d_wgn(-lmaxd:lmaxd,-lmaxd:lmaxd,lmaxd,nop))
d_wgn = CMPLX(0.0,0.0) ! Initialization is done to avoid complaints by Lord Valgrind
CALL d_wigner(nop,mrot,bmat,lmaxd,d_wgn)
ELSE
ALLOCATE (d_wgn(-lmaxd:lmaxd,-lmaxd:lmaxd,lmaxd,ods%nop))
d_wgn = CMPLX(0.0,0.0) ! Initialization is done to avoid complaints by Lord Valgrind
CALL d_wigner(ods%nop,ods%mrot,bmat,lmaxd,d_wgn)
ENDIF
ENDIF
......
......@@ -457,10 +457,10 @@ SUBROUTINE writeBasis(input,noco,kpts,atoms,sym,cell,enpara,vTot,vCoul,vx,mpi,DI
IF(abs(bk(2)).LT.1e-7) bk(2) = abs(bk(2))
IF(abs(bk(3)).LT.1e-7) bk(3) = abs(bk(3))
!write(kpt_name , '(2a,i0)') TRIM(ADJUSTL(jsp_name)),'/kpt_',nk
write(kpt_name , '(2a,f12.10,a,f12.10,a,f12.10)') TRIM(ADJUSTL(jsp_name)),'/kpt_',bk(1),',',bk(2),',',bk(3)
CALL h5lexists_f(fileID, TRIM(ADJUSTL(kpt_name)), link_exists, hdfError)
write(kpt_name , '(a,f12.10,a,f12.10,a,f12.10)') '/kpt_',bk(1),',',bk(2),',',bk(3)
CALL h5lexists_f(jspGroupID, TRIM(ADJUSTL(kpt_name)), link_exists, hdfError)
IF (link_exists) CYCLE
CALL h5gcreate_f(fileID, TRIM(ADJUSTL(kpt_name)), kptGroupID, hdfError)
CALL h5gcreate_f(jspGroupID, TRIM(ADJUSTL(kpt_name)), kptGroupID, hdfError)
!--------------------abcoff, zmat, eig output here-------------------
!,results%neig(nk,jsp),results%eig(:,nk,jsp)
numbands=results%neig(nk,jsp)
......@@ -479,12 +479,12 @@ SUBROUTINE writeBasis(input,noco,kpts,atoms,sym,cell,enpara,vTot,vCoul,vx,mpi,DI
! DO i=1,atoms%nat
! atoms%ngopr(i)=ngopr_temp(i)
! END DO
CALL abcrot(atoms%ntype,atoms%nat,dimension%neigd,atoms%lmaxd,dimension%lmd,atoms%llod,atoms%nlod,atoms%ntype,atoms%neq,&
CALL abcrot(atoms%ntype,atoms%nat,numbands,atoms%lmaxd,dimension%lmd,atoms%llod,atoms%nlod,atoms%ntype,atoms%neq,&
numbands,atoms%lmax,atoms%nlo,atoms%llo,sym%nop,atoms%ngopr,sym%mrot,atoms%invsat,sym%invsatnr,cell%bmat,&
oneD%odi,oneD%ods,&
eigVecCoeffs%acof(:,0:,:,jsp),eigVecCoeffs%bcof(:,0:,:,jsp),eigVecCoeffs%ccof(-atoms%llod:,:,:,:,jsp))
!-------------------------for spex output: nbasfcn=nv(because lo info not needed) and numbands setting to numbands without highest (degenerat) state--------
nbasfcn=lapw%nv(jsp)
! nbasfcn= MERGE(lapw%nv(1)+lapw%nv(2)+2*atoms%nlotot,lapw%nv(1)+atoms%nlotot,noco%l_noco)
ndbands=numbands-1
DO i=(numbands-1),1,-1
IF (abs(results%eig(i+1,nk,jsp)-results%eig(i,nk,jsp)).LT.0.000001) THEN
......@@ -493,7 +493,7 @@ SUBROUTINE writeBasis(input,noco,kpts,atoms,sym,cell,enpara,vTot,vCoul,vx,mpi,DI
EXIT
END IF
END DO
write(*,*)numbands,ndbands
write(*,*)numbands,ndbands
numbands=ndbands
!------------------------setting variables numbands and nbasfcn end -------------------
!CALL read_eig(eig_id,nk,jsp,eig=results%eig(:,nk,jsp),zmat=zMat)
......@@ -517,8 +517,8 @@ write(*,*)numbands,ndbands
ELSE
AllOCATE(output3(2,nbasfcn,numbands))
! SIZE(zMat%data_c,1),SIZE(zMat%data_c,2)
output3(1,:,:)=REAL(zMat%data_c(:,:))
output3(2,:,:)=AIMAG(zMat%data_c(:,:))
output3(1,:,:)=REAL(zMat%data_c(:,:numbands))
output3(2,:,:)=AIMAG(zMat%data_c(:,:numbands))
dims(:3)=(/2,nbasfcn,numbands/)
dimsInt=dims
CALL h5screate_simple_f(3,dims(:3),zmatSpaceID,hdfError)
......
......@@ -126,7 +126,7 @@
OPEN (6,file='out',form='formatted',status='unknown')
ENDIF
CALL writeOutHeader()
OPEN (16,status='SCRATCH')
!OPEN (16,status='SCRATCH')
ENDIF
input%l_wann = .FALSE.
......
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