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fleur
fleur
Commits
507f5ca5
Commit
507f5ca5
authored
May 29, 2020
by
Uliana Alekseeva
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f52e7f81
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+5
-4
force/fix_by_gaussian.F90
force/fix_by_gaussian.F90
+1
-1
mix/kerker.F90
mix/kerker.F90
+1
-1
optional/stden.f90
optional/stden.f90
+1
-1
rdmft/rdmft.F90
rdmft/rdmft.F90
+2
-1
No files found.
force/fix_by_gaussian.F90
View file @
507f5ca5
...
...
@@ -67,7 +67,7 @@ CONTAINS
END
DO
END
DO
CALL
qfix
(
mpi
,
stars
,
atoms
,
sym
,
vacuum
,
sphhar
,
input
,
cell
,
oneD
,&
den
,
noco
%
l_noco
,
mpi
%
isize
==
1
,
.FALSE.
,
force_fix
=
.TRUE.
,
fix
=
fix
,
fix_pw_only
=
.true.
)
den
,
noco
%
l_noco
,
mpi
%
isize
==
1
,
l_par
=
.FALSE.
,
force_fix
=
.TRUE.
,
fix
=
fix
,
fix_pw_only
=
.true.
)
END
SUBROUTINE
fix_by_gaussian
FUNCTION
gaussian_r
(
r
,
alpha
)
...
...
mix/kerker.F90
View file @
507f5ca5
...
...
@@ -86,7 +86,7 @@ CONTAINS
IF
(
input
%
jspins
==
2
)
CALL
resDen
%
ChargeAndMagnetisationToSpins
()
! fix the preconditioned density
CALL
outDen
%
addPotDen
(
resDen
,
inDen
)
CALL
qfix
(
mpi
,
stars
,
atoms
,
sym
,
vacuum
,
sphhar
,
input
,
cell
,
oneD
,
outDen
,
noco
%
l_noco
,
.FALSE.
,
.FALSE.
,
.TRUE.
,
fix
)
CALL
qfix
(
mpi
,
stars
,
atoms
,
sym
,
vacuum
,
sphhar
,
input
,
cell
,
oneD
,
outDen
,
noco
%
l_noco
,
.FALSE.
,
l_par
=
.FALSE.
,
force_fix
=
.TRUE.
,
fix
=
fix
)
CALL
resDen
%
subPotDen
(
outDen
,
inDen
)
END
IF
MPI0_c
CALL
precon_v
%
from_density
(
resden
)
...
...
optional/stden.f90
View file @
507f5ca5
...
...
@@ -202,7 +202,7 @@ SUBROUTINE stden(mpi,sphhar,stars,atoms,sym,vacuum,&
IF
(
mpi
%
irank
==
0
)
THEN
! Check the normalization of total density
CALL
qfix
(
mpi
,
stars
,
atoms
,
sym
,
vacuum
,
sphhar
,
input
,
cell
,
oneD
,
den
,
.FALSE.
,
.FALSE.
,
.FALSE.
,
.true.
,
fix
)
CALL
qfix
(
mpi
,
stars
,
atoms
,
sym
,
vacuum
,
sphhar
,
input
,
cell
,
oneD
,
den
,
.FALSE.
,
.FALSE.
,
l_par
=
.FALSE.
,
force_fix
=
.TRUE.
,
fix
=
fix
)
z
=
SUM
(
atoms
%
neq
(:)
*
atoms
%
zatom
(:))
IF
(
ABS
(
fix
*
z
-
z
)
>
0.5
)
THEN
CALL
judft_warn
(
"Starting density not charge neutral"
,
hint
=
&
...
...
rdmft/rdmft.F90
View file @
507f5ca5
...
...
@@ -450,7 +450,8 @@ SUBROUTINE rdmft(eig_id,mpi,fi,enpara,stars,&
CALL
cdncore
(
mpi
,
fi
%
oned
,
fi
%
input
,
fi
%
vacuum
,
fi
%
noco
,
nococonv
,
fi
%
sym
,&
stars
,
fi
%
cell
,
sphhar
,
fi
%
atoms
,
vTot
,
overallDen
,
moments
,
results
)
IF
(
mpi
%
irank
.EQ.
0
)
THEN
CALL
qfix
(
mpi
,
stars
,
fi
%
atoms
,
fi
%
sym
,
fi
%
vacuum
,
sphhar
,
fi
%
input
,
fi
%
cell
,
fi
%
oned
,
overallDen
,
fi
%
noco
%
l_noco
,
.TRUE.
,
.FALSE.
,
.true.
,
fix
)
CALL
qfix
(
mpi
,
stars
,
fi
%
atoms
,
fi
%
sym
,
fi
%
vacuum
,
sphhar
,
fi
%
input
,
fi
%
cell
,
fi
%
oned
,
overallDen
,&
fi
%
noco
%
l_noco
,
.TRUE.
,
l_par
=
.FALSE.
,
force_fix
=
.TRUE.
,
fix
=
fix
)
END
IF
#ifdef CPP_MPI
CALL
mpi_bc_potden
(
mpi
,
stars
,
sphhar
,
fi
%
atoms
,
fi
%
input
,
fi
%
vacuum
,
fi
%
oned
,
fi
%
noco
,
overallDen
)
...
...
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