Commit 11cb2ee3 authored by Stefan Rost's avatar Stefan Rost

pot.hdf is only written for gw=1

parent 129cb555
......@@ -133,6 +133,13 @@ SUBROUTINE writeBasis(input,noco,kpts,atoms,sym,cell,enpara,vTot,vCoul,vx,mpi,DI
ALLOCATE (flo(atoms%jmtd,2,atoms%nlod))
!-------------------------write potential--------------------
IF(input%gw==1) THEN
CALL writePotential(stars,vacuum,atoms,cell,sphhar,input,sym,oneD,POT_ARCHIVE_TYPE_TOT_const,vTot%iter,vTot,vTot%pw_w)
CALL writePotential(stars,vacuum,atoms,cell,sphhar,input,sym,oneD,POT_ARCHIVE_TYPE_COUL_const,vCoul%iter,vCoul,vCoul%pw_w)
CALL writePotential(stars,vacuum,atoms,cell,sphhar,input,sym,oneD,POT_ARCHIVE_TYPE_X_const,vx%iter,vx,vx%pw_w)
END IF
l_real=sym%invs.AND..NOT.noco%l_noco
! check if z-reflection trick can be used
......@@ -434,6 +441,7 @@ SUBROUTINE writeBasis(input,noco,kpts,atoms,sym,cell,enpara,vTot,vCoul,vx,mpi,DI
version = 1
filename = 'eig_gw.hdf'
IF(input%gw==2) THEN
INQUIRE(FILE=TRIM(ADJUSTL(filename)),EXIST=l_exist)
IF(l_exist) THEN
......@@ -630,10 +638,6 @@ SUBROUTINE writeBasis(input,noco,kpts,atoms,sym,cell,enpara,vTot,vCoul,vx,mpi,DI
CALL h5gclose_f(jspGroupID, hdfError)
END DO
CALL h5fclose_f(fileID, hdfError)
!-------------------------write potential--------------------
CALL writePotential(stars,vacuum,atoms,cell,sphhar,input,sym,oneD,POT_ARCHIVE_TYPE_TOT_const,vTot%iter,vTot,vTot%pw_w)
CALL writePotential(stars,vacuum,atoms,cell,sphhar,input,sym,oneD,POT_ARCHIVE_TYPE_COUL_const,vCoul%iter,vCoul,vCoul%pw_w)
CALL writePotential(stars,vacuum,atoms,cell,sphhar,input,sym,oneD,POT_ARCHIVE_TYPE_X_const,vx%iter,vx,vx%pw_w)
END IF
......
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