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fleur
fleur
Commits
a84c782d
Commit
a84c782d
authored
Jun 04, 2019
by
Matthias Redies
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parent
89bf54de
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xc-pot/metagga.F90
xc-pot/metagga.F90
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xc-pot/metagga.F90
View file @
a84c782d
...
...
@@ -34,12 +34,11 @@ CONTAINS
END
SUBROUTINE
calc_kinEnergyDen_pw
SUBROUTINE
calc_kinEnergyDen_mt
(
EnergyDen_RS
,
vTot_rs
,
vTot0_rs
,
core_den_rs
,
val_den_rs
,
&
atm_idx
,
nsp
,
kinEnergyDen_RS
)
kinEnergyDen_RS
)
USE
m_juDFT_stop
USE
m_juDFT_string
implicit
none
REAL
,
INTENT
(
in
)
::
EnergyDen_RS
(:,:),
vTot_rs
(:,:),
vTot0_rs
(:,:),
core_den_rs
(:,:),
val_den_rs
(:,:)
INTEGER
,
intent
(
in
)
::
atm_idx
,
nsp
REAL
,
INTENT
(
inout
)
::
kinEnergyDen_RS
(:,:)
#ifdef CPP_LIBXC
...
...
@@ -239,7 +238,8 @@ CONTAINS
CALL
finish_pw_grid
()
xcpot
%
kinED
%
is
=
ED_RS
-
vTot_RS
*
den_RS
call
calc_kinEnergyDen_pw
(
ED_rs
,
vTot_rs
,
den_rs
,
xcpot
%
kinED
%
is
)
!xcpot%kinED%is = ED_RS - vTot_RS * den_RS
xcpot
%
kinED
%
set
=
.True.
end
subroutine
set_kinED_is
...
...
@@ -307,7 +307,9 @@ CONTAINS
CALL
mt_to_grid
(
xcpot
,
input
%
jspins
,
atoms
,
sphhar
,
&
val_den
%
mt
(:,
0
:,
n
,:),
n
,
tmp_grad
,
val_den_rs
)
xcpot
%
kinED
%
mt
(:,:,
loc_n
)
=
ED_RS
-
(
vTot0_rs
*
core_den_rs
+
vTot_rs
*
val_den_rs
)
call
calc_kinEnergyDen_mt
(
ED_RS
,
vTot_rs
,
vTot0_rs
,
core_den_rs
,
val_den_rs
,
&
xcpot
%
kinED
%
mt
(:,:,
loc_n
))
!xcpot%kinED%mt(:,:,loc_n) = ED_RS - (vTot0_rs * core_den_rs + vTot_rs * val_den_rs)
enddo
xcpot
%
kinED
%
set
=
.True.
CALL
finish_mt_grid
()
...
...
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