Commit 3910a459 authored by Gregor Michalicek's avatar Gregor Michalicek

Fix of last commit

parent ed20b3ac
...@@ -316,7 +316,7 @@ SUBROUTINE writeBasis(input,noco,kpts,atoms,sym,cell,enpara,vTot,vCoul,vx,mpi,DI ...@@ -316,7 +316,7 @@ SUBROUTINE writeBasis(input,noco,kpts,atoms,sym,cell,enpara,vTot,vCoul,vx,mpi,DI
CALL lapw%init(input,noco,kpts,atoms,sym,nk,cell,l_zref) CALL lapw%init(input,noco,kpts,atoms,sym,nk,cell,l_zref)
!write(kpt_name , '(2a,i0)') TRIM(ADJUSTL(jsp_name)),'/kpt_',nk !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_',kpts%bk(1,nk),',',kpts%bk(2,nk),',',kpts%bk(3,nk) write(kpt_name , '(2a,f12.10,a,f12.10,a,f12.10)') TRIM(ADJUSTL(jsp_name)),'/kpt_',kpts%bk(1,nk),',',kpts%bk(2,nk),',',kpts%bk(3,nk)
CALL h5oexists_by_name_f(fileID, TRIM(ADJUSTL(kpt_name)), link_exists, hdfError) CALL h5lexists_f(fileID, TRIM(ADJUSTL(kpt_name)), link_exists, hdfError)
IF (link_exists) CYCLE IF (link_exists) CYCLE
CALL h5gcreate_f(fileID, TRIM(ADJUSTL(kpt_name)), kptGroupID, hdfError) CALL h5gcreate_f(fileID, TRIM(ADJUSTL(kpt_name)), kptGroupID, hdfError)
!--------------------enter output gvec etc here-------------------- !--------------------enter output gvec etc here--------------------
...@@ -449,7 +449,7 @@ SUBROUTINE writeBasis(input,noco,kpts,atoms,sym,cell,enpara,vTot,vCoul,vx,mpi,DI ...@@ -449,7 +449,7 @@ SUBROUTINE writeBasis(input,noco,kpts,atoms,sym,cell,enpara,vTot,vCoul,vx,mpi,DI
CALL lapw%init(input,noco,kpts,atoms,sym,nk,cell,l_zref) CALL lapw%init(input,noco,kpts,atoms,sym,nk,cell,l_zref)
!write(kpt_name , '(2a,i0)') TRIM(ADJUSTL(jsp_name)),'/kpt_',nk !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_',kpts%bk(1,nk),',',kpts%bk(2,nk),',',kpts%bk(3,nk) write(kpt_name , '(2a,f12.10,a,f12.10,a,f12.10)') TRIM(ADJUSTL(jsp_name)),'/kpt_',kpts%bk(1,nk),',',kpts%bk(2,nk),',',kpts%bk(3,nk)
CALL h5oexists_by_name_f(fileID, TRIM(ADJUSTL(kpt_name)), link_exists, hdfError) CALL h5lexists_f(fileID, TRIM(ADJUSTL(kpt_name)), link_exists, hdfError)
IF (link_exists) CYCLE IF (link_exists) CYCLE
CALL h5gcreate_f(fileID, TRIM(ADJUSTL(kpt_name)), kptGroupID, hdfError) CALL h5gcreate_f(fileID, TRIM(ADJUSTL(kpt_name)), kptGroupID, hdfError)
!--------------------abcoff, zmat, eig output here------------------- !--------------------abcoff, zmat, eig output here-------------------
......
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