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fleur
fleur
Commits
0db341f5
Commit
0db341f5
authored
May 13, 2019
by
Matthias Redies
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pre-refactor commit
parent
c90b2048
Changes
3
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3 changed files
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5 additions
and
2 deletions
+5
-2
main/cdngen.F90
main/cdngen.F90
+2
-0
types/types_xcpot.F90
types/types_xcpot.F90
+1
-1
types/types_xcpot_libxc.F90
types/types_xcpot_libxc.F90
+2
-1
No files found.
main/cdngen.F90
View file @
0db341f5
...
...
@@ -133,6 +133,7 @@ SUBROUTINE cdngen(eig_id,mpi,input,banddos,sliceplot,vacuum,&
fake_dos
,
fake_results
,
fake_moments
)
enddo
END
DO
call
xcpot
%
val_den
%
copyPotDen
(
outDen
)
! calculate kinetic energy density for MetaGGAs
if
(
xcpot
%
exc_is_metagga
())
then
...
...
@@ -181,6 +182,7 @@ SUBROUTINE cdngen(eig_id,mpi,input,banddos,sliceplot,vacuum,&
CALL
timestart
(
"cdngen: cdncore"
)
CALL
cdncore
(
mpi
,
dimension
,
oneD
,
input
,
vacuum
,
noco
,
sym
,&
stars
,
cell
,
sphhar
,
atoms
,
vTot
,
outDen
,
moments
,
results
,
EnergyDen
)
call
xcpot
%
core_den
%
subPotDen
(
outDen
,
xcpot
%
val_den
)
CALL
timestop
(
"cdngen: cdncore"
)
CALL
enpara
%
calcOutParams
(
input
,
atoms
,
vacuum
,
regCharges
)
...
...
types/types_xcpot.F90
View file @
0db341f5
...
...
@@ -23,7 +23,7 @@ MODULE m_types_xcpot
TYPE
,
ABSTRACT
::
t_xcpot
REAL
::
gmaxxc
TYPE
(
t_potden
)
::
comparison_kinED_pw
(
3
)
TYPE
(
t_potden
)
::
comparison_kinED_pw
(
3
)
,
core_den
,
val_den
TYPE
(
t_grid
)
::
is_lapl
,
is_kED_schr
TYPE
(
t_grid
),
allocatable
::
mt_lapl
(:),
mt_kED_schr
(:)
CONTAINS
...
...
types/types_xcpot_libxc.F90
View file @
0db341f5
...
...
@@ -81,6 +81,7 @@ CONTAINS
! energy functionals
CALL
xc_f03_func_init
(
xcpot
%
exc_func_x
,
xcpot
%
func_exc_id_x
,
XC_UNPOLARIZED
)
IF
(
xcpot
%
func_exc_id_c
>
0
)
CALL
xc_f03_func_init
(
xcpot
%
exc_func_c
,
xcpot
%
func_exc_id_c
,
XC_UNPOLARIZED
)
ELSE
! potential functionals
CALL
xc_f03_func_init
(
xcpot
%
vxc_func_x
,
xcpot
%
func_vxc_id_x
,
XC_POLARIZED
)
...
...
@@ -281,7 +282,7 @@ CONTAINS
#ifdef CPP_LIBXC
TYPE
(
xc_f03_func_info_t
)
::
xc_info
REAL
::
excc
(
SIZE
(
exc
))
REAL
::
cut_ratio
=
0.
9
REAL
::
cut_ratio
=
0.
0
INTEGER
::
cut_idx
! tau = 0.5 * sum[|grad phi_i(r)|²]
...
...
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