Commit f9f135c7 authored by Gregor Michalicek's avatar Gregor Michalicek

Another bugfix in io/writeBasis.F90

parent acc6ebf5
......@@ -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)
......@@ -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)
......
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