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fleur
fleur
Commits
d7380394
Commit
d7380394
authored
Oct 18, 2018
by
Matthias Redies
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c1499fa3
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types/types_xcpot_libxc.F90
types/types_xcpot_libxc.F90
+1
-0
xc-pot/metagga.F90
xc-pot/metagga.F90
+8
-0
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types/types_xcpot_libxc.F90
View file @
d7380394
...
...
@@ -290,6 +290,7 @@ CONTAINS
IF
(
PRESENT
(
kinEnergyDen
))
THEN
call
xc_f03_mgga_exc
(
xcpot
%
exc_func_x
,
SIZE
(
rh
,
1
),
TRANSPOSE
(
rh
),
grad
%
sigma
,
&
transpose
(
grad
%
laplace
),
transpose
(
kinEnergyDen
),
exc
)
IF
(
xcpot
%
func_exc_id_c
>
0
)
THEN
CALL
xc_f03_mgga_exc
(
xcpot
%
exc_func_c
,
SIZE
(
rh
,
1
),
TRANSPOSE
(
rh
),
grad
%
sigma
,
&
transpose
(
grad
%
laplace
),
transpose
(
kinEnergyDen
),
excc
)
...
...
xc-pot/metagga.F90
View file @
d7380394
...
...
@@ -25,9 +25,17 @@ CONTAINS
IMPLICIT
NONE
REAL
,
INTENT
(
in
)
::
den_RS
(:,:),
EnergyDen_RS
(:,:),
vTot_RS
(:,:)
REAL
,
INTENT
(
inout
),
allocatable
::
kinEnergyDen_RS
(:,:)
REAL
,
PARAMETER
::
eps
=
1e-15
!implicit allocation
kinEnergyDen_RS
=
EnergyDen_RS
-
vTot_RS
*
den_RS
if
(
any
(
kinEnergyDen_RS
<
eps
))
then
write
(
6
,
*
)
" lowest kinetic energy density cutoff = "
,
minval
(
kinEnergyDen_RS
)
kinEnergyDen_RS
=
max
(
kinEnergyDen_RS
,
eps
)
write
(
6
,
*
)
" afterwards = "
,
minval
(
kinEnergyDen_RS
)
endif
#else
USE
m_juDFT_stop
CALL
juDFT_error
(
"MetaGGA require LibXC"
,
hint
=
"compile Fleur with LibXC (e.g. by giving '-external libxc' to ./configure"
)
...
...
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