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fleur
fleur
Commits
364d7038
Commit
364d7038
authored
Oct 19, 2017
by
Gregor Michalicek
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Small partial cleanup in main/totale.f90
parent
aa4f501a
Changes
1
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main/totale.f90
main/totale.f90
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main/totale.f90
View file @
364d7038
...
...
@@ -82,15 +82,10 @@ CONTAINS
!.....density
REAL
,
ALLOCATABLE
::
rho
(:,:,:,:),
rht
(:,:,:)
COMPLEX
,
ALLOCATABLE
::
qpw
(:,:),
rhtxy
(:,:,:,:)
!.....potential
REAL
,
ALLOCATABLE
::
vr
(:,:,:,:),
vz
(:,:,:)
COMPLEX
,
ALLOCATABLE
::
vpw
(:,:),
vxy
(:,:,:,:)
! ..
ALLOCATE
(
rho
(
atoms
%
jmtd
,
0
:
sphhar
%
nlhd
,
atoms
%
ntype
,
input
%
jspins
),
rht
(
vacuum
%
nmzd
,
2
,
input
%
jspins
),&
qpw
(
stars
%
ng3
,
input
%
jspins
),
rhtxy
(
vacuum
%
nmzxyd
,
oneD
%
odi
%
n2d
-1
,
2
,
input
%
jspins
),&
vr
(
atoms
%
jmtd
,
0
:
sphhar
%
nlhd
,
atoms
%
ntype
,
input
%
jspins
),
vz
(
vacuum
%
nmzd
,
2
,
input
%
jspins
),&
vpw
(
stars
%
ng3
,
input
%
jspins
),
vxy
(
vacuum
%
nmzxyd
,
oneD
%
odi
%
n2d
-1
,
2
,
input
%
jspins
)
)
!
ALLOCATE
(
rho
(
atoms
%
jmtd
,
0
:
sphhar
%
nlhd
,
atoms
%
ntype
,
input
%
jspins
),
rht
(
vacuum
%
nmzd
,
2
,
input
%
jspins
),&
qpw
(
stars
%
ng3
,
input
%
jspins
),
rhtxy
(
vacuum
%
nmzxyd
,
oneD
%
odi
%
n2d
-1
,
2
,
input
%
jspins
))
WRITE
(
6
,
FMT
=
8000
)
WRITE
(
16
,
FMT
=
8000
)
8000
FORMAT
(
/
,
/
,
/
,
5x
,
't o t a l e n e r g y'
)
...
...
@@ -271,7 +266,7 @@ CONTAINS
/
,
' ----> HF input%total electron energy='
,
t40
,
f20.10
,
' htr'
)
8090
FORMAT
(
/
,
/
,
' ----> correction for lda+U ='
,
t40
,
f20.10
,
' htr'
)
DEALLOCATE
(
rho
,
rht
,
qpw
,
rhtxy
,
vr
,
vz
,
vpw
,
vxy
)
DEALLOCATE
(
rho
,
rht
,
qpw
,
rhtxy
)
END
SUBROUTINE
totale
END
MODULE
m_totale
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