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fleur
fleur
Commits
6ee8083a
Commit
6ee8083a
authored
Apr 09, 2020
by
Matthias Redies
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fix memory error for
@micha
parent
f9ccb543
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rdmft/rdmft.F90
rdmft/rdmft.F90
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rdmft/rdmft.F90
View file @
6ee8083a
...
...
@@ -375,13 +375,16 @@ SUBROUTINE rdmft(eig_id,mpi,fi,enpara,stars,&
iterHF
=
0
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 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
hybmpi
%
copy_mpi
(
mpi
)
do
i
=
1
,
fi
%
kpts
%
nkpt
call
hybdat
%
coul
(
i
)
%
mpi_ibc
(
fi
,
hybmpi
,
0
)
...
...
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