Commit 6ee8083a authored by Matthias Redies's avatar Matthias Redies

fix memory error for @micha

parent f9ccb543
...@@ -375,13 +375,16 @@ SUBROUTINE rdmft(eig_id,mpi,fi,enpara,stars,& ...@@ -375,13 +375,16 @@ SUBROUTINE rdmft(eig_id,mpi,fi,enpara,stars,&
iterHF = 0 iterHF = 0
hybdat%l_calhf = .TRUE. hybdat%l_calhf = .TRUE.
! CALL open_fi%hybinp_io1(fi%sym%invs)
CALL mixedbasis(fi%atoms,fi%kpts,fi%input,fi%cell,xcpot,fi%mpinp,mpdata,fi%hybinp, hybdat,enpara,mpi,vTot, iterHF) CALL mixedbasis(fi%atoms,fi%kpts,fi%input,fi%cell,xcpot,fi%mpinp,mpdata,fi%hybinp, hybdat,enpara,mpi,vTot, iterHF)
!CALL open_hybinp_io2(mpdata, fi%hybinp,hybdat,fi%input,fi%atoms,fi%sym%invs) !allocate coulomb matrix
if(.not. allocated(hybdat%coul)) allocate(hybdat%coul(fi%kpts%nkpt))
do i =1,fi%kpts%nkpt
call hybdat%coul(i)%alloc(fi, mpdata%num_radbasfn, mpdata%n_g, i)
enddo
CALL coulombmatrix(mpi, fi, mpdata, hybdat, xcpot, [(i,i=1,fi%kpts%nkpt)]) CALL coulombmatrix(mpi, fi, mpdata, hybdat, xcpot, [(i,i=1,fi%kpts%nkpt)])
call hybmpi%copy_mpi(mpi) call hybmpi%copy_mpi(mpi)
do i =1,fi%kpts%nkpt do i =1,fi%kpts%nkpt
call hybdat%coul(i)%mpi_ibc(fi, hybmpi, 0) call hybdat%coul(i)%mpi_ibc(fi, hybmpi, 0)
......
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