Commit a35018b2 authored by Daniel Wortmann's avatar Daniel Wortmann

Bugfixes

parent 78f81b7c
......@@ -208,7 +208,6 @@ CONTAINS
CALL juDFT_error('hybrid functional + SOC + inv.symmetry is not tested', calledby='eigen')
END IF
!
! if gw = 1 or 2, we are in the first or second run of a GW calculation
! if gw = 1 we just proceed as normal (one round),
......@@ -333,7 +332,7 @@ CONTAINS
endif
eig_id=open_eig(&
mpi%mpi_comm,dimension%nbasfcn,dimension%neigd,kpts%nkpt,dimension%jspd,atoms%lmaxd,&
atoms%nlod,atoms%ntypd,atoms%nlotot,noco%l_noco,l_real,noco%l_soc,.true.,.false.,n_size,layers=vacuum%layers,nstars=vacuum%nstars,ncored=dimension%nstd,nsld=atoms%natd,nat=atoms%natd,l_dos=banddos%dos.or.input%cdinf,l_mcd=banddos%l_mcd,l_orb=banddos%l_orb)
atoms%nlod,atoms%ntypd,atoms%nlotot,noco%l_noco,.true.,l_real,noco%l_soc,.false.,n_size,layers=vacuum%layers,nstars=vacuum%nstars,ncored=dimension%nstd,nsld=atoms%natd,nat=atoms%natd,l_dos=banddos%dos.or.input%cdinf,l_mcd=banddos%l_mcd,l_orb=banddos%l_orb)
IF (l_real) THEN
ALLOCATE ( hamOvlp%a_r(matsize), stat = err )
......
......@@ -65,9 +65,11 @@ CONTAINS
ALLOCATE(d%eig_eig(neig,jspins*nkpts))
!d%eig_vec
if (l_real) THEN
print *, "Allocate real in eig66_mem"
ALLOCATE(d%eig_vecr(nmat*neig,length*nkpts))
if (l_soc) CALL judft_error("SOC+INVERSION can not be used with eigenvalues stored in memory")
else
print *, "Allocate complex in eig66_mem"
ALLOCATE(d%eig_vecc(nmat*neig,length*nkpts))
endif
length=length*nkpts
......
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