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fleur
fleur
Commits
d399d96b
Commit
d399d96b
authored
Jan 21, 2019
by
Matthias Redies
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add factor 0.5 to kinetic energy den
parent
77df507d
Changes
2
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2 changed files
with
20 additions
and
10 deletions
+20
-10
main/cdngen.F90
main/cdngen.F90
+7
-9
xc-pot/metagga.F90
xc-pot/metagga.F90
+13
-1
No files found.
main/cdngen.F90
View file @
d399d96b
...
...
@@ -228,6 +228,7 @@ END SUBROUTINE cdngen
subroutine
save_kinED
(
xcpot
,
input
,
noco
,
stars
,
cell
,
sym
)
use
m_types
use
m_pw_tofrom_grid
use
m_judft_stop
implicit
none
CLASS
(
t_xcpot
),
INTENT
(
IN
)
::
xcpot
...
...
@@ -245,22 +246,19 @@ subroutine save_kinED(xcpot, input, noco, stars, cell, sym)
do
dim_idx
=
1
,
3
call
pw_to_grid
(
xcpot
,
input
%
jspins
,
noco
%
l_noco
,
stars
,
cell
,
&
xcpot
%
comparison_kinED_pw
(
dim_idx
)
%
pw
,
grad
,
tmp
)
if
(
allocated
(
tmp
))
then
write
(
77
,
*
)
"tmp not allocated"
deallocate
(
tmp
)
else
write
(
77
,
*
)
"tmp is so allocated"
endif
if
(
.not.
allocated
(
kinED
))
allocate
(
kinED
,
mold
=
tmp
)
kinEd
=
kinED
+
tmp
enddo
kindED
=
0.5
*
kinED
call
finish_pw_grid
()
write
(
77
,
*
)
"kED shape ="
,
shape
(
kinED
)
write
(
*
,
*
)
"kED shape ="
,
shape
(
kinED
)
open
(
unit
=
69
,
file
=
"kin_ED_pwway.dat"
)
write
(
69
,
*
)
kinED
close
(
69
)
end
subroutine
save_kinED
END
MODULE
m_cdngen
xc-pot/metagga.F90
View file @
d399d96b
...
...
@@ -28,7 +28,19 @@ CONTAINS
write
(
6
,
*
)
" lowest kinetic energy density cutoff = "
,
minval
(
kinEnergyDen_RS
)
kinEnergyDen_RS
=
max
(
kinEnergyDen_RS
,
eps
)
endif
write
(
*
,
*
)
"kinED shape:"
,
shape
(
kinEnergyDen_RS
)
if
(
all
(
shape
(
kinEnergyDen_RS
)
==
[
6144
,
1
]))
then
write
(
*
,
*
)
"write old"
open
(
unit
=
69
,
file
=
"kinED_pw_schroeway.dat"
)
write
(
69
,
*
)
kinEnergyDen_RS
close
(
69
)
write
(
*
,
*
)
"read new"
open
(
unit
=
69
,
file
=
"kin_ED_pwway.dat"
)
read
(
69
,
*
)
kinEnergyDen_RS
close
(
69
)
endif
#else
CALL
juDFT_error
(
"MetaGGA require LibXC"
,
hint
=
"compile Fleur with LibXC (e.g. by giving '-external libxc' to ./configure"
)
#endif
...
...
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