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Commit 3bf5a36c authored by Matthias Redies's avatar Matthias Redies
Browse files

Merge branch 'develop' into MetaGGA

parents 0600854e 2b91d79b
...@@ -90,7 +90,7 @@ CONTAINS ...@@ -90,7 +90,7 @@ CONTAINS
ENDDO ENDDO
DO nk=mpi%irank+1,kpts%nkpt,mpi%isize DO nk=mpi%irank+1,kpts%nkpt,mpi%isize
CALL lapw%init(input,noco, kpts,atoms,sym,nk,cell,.false., mpi) CALL lapw%init(input,noco, kpts,atoms,sym,nk,cell,.false.)
zMat%matsize1=lapw%nv(1)+lapw%nv(2)+2*atoms%nlotot zMat%matsize1=lapw%nv(1)+lapw%nv(2)+2*atoms%nlotot
zmat%matsize2=DIMENSION%neigd zmat%matsize2=DIMENSION%neigd
zmat%l_real=.FALSE. zmat%l_real=.FALSE.
......
...@@ -54,9 +54,11 @@ C ...@@ -54,9 +54,11 @@ C
PRINT*,"calculate wigner-matrix" PRINT*,"calculate wigner-matrix"
IF (.NOT.odi%d1) THEN IF (.NOT.odi%d1) THEN
ALLOCATE (d_wgn(-lmaxd:lmaxd,-lmaxd:lmaxd,lmaxd,nop)) 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) CALL d_wigner(nop,mrot,bmat,lmaxd,d_wgn)
ELSE ELSE
ALLOCATE (d_wgn(-lmaxd:lmaxd,-lmaxd:lmaxd,lmaxd,ods%nop)) 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) CALL d_wigner(ods%nop,ods%mrot,bmat,lmaxd,d_wgn)
ENDIF ENDIF
ENDIF ENDIF
......
...@@ -479,12 +479,12 @@ SUBROUTINE writeBasis(input,noco,kpts,atoms,sym,cell,enpara,vTot,vCoul,vx,mpi,DI ...@@ -479,12 +479,12 @@ SUBROUTINE writeBasis(input,noco,kpts,atoms,sym,cell,enpara,vTot,vCoul,vx,mpi,DI
! DO i=1,atoms%nat ! DO i=1,atoms%nat
! atoms%ngopr(i)=ngopr_temp(i) ! atoms%ngopr(i)=ngopr_temp(i)
! END DO ! 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,& numbands,atoms%lmax,atoms%nlo,atoms%llo,sym%nop,atoms%ngopr,sym%mrot,atoms%invsat,sym%invsatnr,cell%bmat,&
oneD%odi,oneD%ods,& oneD%odi,oneD%ods,&
eigVecCoeffs%acof(:,0:,:,jsp),eigVecCoeffs%bcof(:,0:,:,jsp),eigVecCoeffs%ccof(-atoms%llod:,:,:,:,jsp)) 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-------- !-------------------------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 ndbands=numbands-1
DO i=(numbands-1),1,-1 DO i=(numbands-1),1,-1
IF (abs(results%eig(i+1,nk,jsp)-results%eig(i,nk,jsp)).LT.0.000001) THEN 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 ...@@ -493,7 +493,7 @@ SUBROUTINE writeBasis(input,noco,kpts,atoms,sym,cell,enpara,vTot,vCoul,vx,mpi,DI
EXIT EXIT
END IF END IF
END DO END DO
write(*,*)numbands,ndbands write(*,*)numbands,ndbands
numbands=ndbands numbands=ndbands
!------------------------setting variables numbands and nbasfcn end ------------------- !------------------------setting variables numbands and nbasfcn end -------------------
!CALL read_eig(eig_id,nk,jsp,eig=results%eig(:,nk,jsp),zmat=zMat) !CALL read_eig(eig_id,nk,jsp,eig=results%eig(:,nk,jsp),zmat=zMat)
...@@ -517,8 +517,8 @@ write(*,*)numbands,ndbands ...@@ -517,8 +517,8 @@ write(*,*)numbands,ndbands
ELSE ELSE
AllOCATE(output3(2,nbasfcn,numbands)) AllOCATE(output3(2,nbasfcn,numbands))
! SIZE(zMat%data_c,1),SIZE(zMat%data_c,2) ! SIZE(zMat%data_c,1),SIZE(zMat%data_c,2)
output3(1,:,:)=REAL(zMat%data_c(:,:)) output3(1,:,:)=REAL(zMat%data_c(:,:numbands))
output3(2,:,:)=AIMAG(zMat%data_c(:,:)) output3(2,:,:)=AIMAG(zMat%data_c(:,:numbands))
dims(:3)=(/2,nbasfcn,numbands/) dims(:3)=(/2,nbasfcn,numbands/)
dimsInt=dims dimsInt=dims
CALL h5screate_simple_f(3,dims(:3),zmatSpaceID,hdfError) CALL h5screate_simple_f(3,dims(:3),zmatSpaceID,hdfError)
......
...@@ -295,7 +295,7 @@ CONTAINS ...@@ -295,7 +295,7 @@ CONTAINS
message_list="" message_list=""
!Announce that I have a message to all PE !Announce that I have a message to all PE
DO i=0,isize-1 DO i=0,isize-1
CALL MPI_ibsend(message,100,MPI_CHARACTER,i,999,MPI_COMM_WORLD,ihandle(0),ierr) CALL MPI_isend(message,100,MPI_CHARACTER,i,999,MPI_COMM_WORLD,ihandle(0),ierr)
ENDDO ENDDO
!Collect all message !Collect all message
DO i=0,isize-1 DO i=0,isize-1
......
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