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fleur
fleur
Commits
07348bb5
Commit
07348bb5
authored
May 10, 2016
by
Gustav Bihlmayer
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Variables qvac, qvlay and qis are made allocatable, qvac and qvlay
are now properly initialized.
parent
8c793f90
Changes
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07348bb5
...
...
@@ -140,9 +140,6 @@ CONTAINS
COMPLEX
,
parameter
::
czero
=
(
0.0
,
0.0
)
LOGICAL
l_fmpl
,
l_mcd
,
l_evp
,
l_orbcomprot
! ...Local Arrays ..
REAL
::
qis
(
dimension
%
neigd
,
kpts
%
nkptd
,
dimension
%
jspd
)
REAL
::
qvac
(
dimension
%
neigd
,
2
,
kpts
%
nkptd
,
dimension
%
jspd
)
REAL
::
qvlay
(
dimension
%
neigd
,
vacuum
%
layerd
,
2
,
kpts
%
nkptd
,
dimension
%
jspd
)
INTEGER
n_bands
(
0
:
dimension
%
neigd
),
ncore
(
atoms
%
ntypd
)
REAL
cartk
(
3
),
bkpt
(
3
),
xp
(
3
,
dimension
%
nspd
),
e_mcd
(
atoms
%
ntypd
,
input
%
jspins
,
dimension
%
nstd
)
REAL
ello
(
atoms
%
nlod
,
atoms
%
ntypd
,
dimension
%
jspd
),
evac
(
2
,
dimension
%
jspd
)
...
...
@@ -161,6 +158,7 @@ CONTAINS
REAL
,
ALLOCATABLE
::
volintsl
(:)
REAL
,
ALLOCATABLE
::
qintsl
(:,:),
qmtsl
(:,:)
REAL
,
ALLOCATABLE
::
orbcomp
(:,:,:),
qmtp
(:,:)
REAL
,
ALLOCATABLE
::
qis
(:,:,:),
qvac
(:,:,:,:),
qvlay
(:,:,:,:,:)
!-new_sl
!-dw
INTEGER
,
ALLOCATABLE
::
gvac1d
(:),
gvac2d
(:)
,
kveclo
(:)
...
...
@@ -243,7 +241,7 @@ CONTAINS
ALLOCATE
(
usdus
%
dus
(
0
:
atoms
%
lmaxd
,
atoms
%
ntypd
,
jsp_start
:
jsp_end
)
)
ALLOCATE
(
usdus
%
duds
(
0
:
atoms
%
lmaxd
,
atoms
%
ntypd
,
jsp_start
:
jsp_end
)
)
ALLOCATE
(
usdus
%
ddn
(
0
:
atoms
%
lmaxd
,
atoms
%
ntypd
,
jsp_start
:
jsp_end
)
)
ALLOCATE
(
lapw
%
k1
(
dimension
%
nvd
,
dimension
%
jspd
),
lapw
%
k2
(
dimension
%
nvd
,
dimension
%
jspd
),
lapw
%
k3
(
dimension
%
nvd
,
dimension
%
jspd
)
)
! Deallocation at end of subroutine
ALLOCATE
(
lapw
%
k1
(
dimension
%
nvd
,
dimension
%
jspd
),
lapw
%
k2
(
dimension
%
nvd
,
dimension
%
jspd
),
lapw
%
k3
(
dimension
%
nvd
,
dimension
%
jspd
)
)
ALLOCATE
(
jsym
(
dimension
%
neigd
),
ksym
(
dimension
%
neigd
)
)
ALLOCATE
(
gvac1d
(
dimension
%
nv2d
),
gvac2d
(
dimension
%
nv2d
)
)
ALLOCATE
(
usdus
%
ulos
(
atoms
%
nlod
,
atoms
%
ntypd
,
jsp_start
:
jsp_end
)
)
...
...
@@ -288,7 +286,7 @@ CONTAINS
sqal
(:,:,:)
=
0.0
;
ener
(:,:,:)
=
0.0
!+soc
IF
(
noco
%
l_soc
)
THEN
ALLOCATE
(
orb
(
0
:
atoms
%
lmaxd
,
-
atoms
%
lmaxd
:
atoms
%
lmaxd
,
atoms
%
ntypd
,
jsp_start
:
jsp_end
)
)
! Deallocation at end of subroutine
ALLOCATE
(
orb
(
0
:
atoms
%
lmaxd
,
-
atoms
%
lmaxd
:
atoms
%
lmaxd
,
atoms
%
ntypd
,
jsp_start
:
jsp_end
)
)
ALLOCATE
(
orbl
(
atoms
%
nlod
,
-
atoms
%
llod
:
atoms
%
llod
,
atoms
%
ntypd
,
jsp_start
:
jsp_end
)
)
ALLOCATE
(
orblo
(
atoms
%
nlod
,
atoms
%
nlod
,
-
atoms
%
llod
:
atoms
%
llod
,
atoms
%
ntypd
,
jsp_start
:
jsp_end
))
orb
(:,:,:,:)
%
uu
=
0.0
;
orb
(:,:,:,:)
%
dd
=
0.0
...
...
@@ -306,7 +304,7 @@ CONTAINS
ENDIF
!+for
IF
(
input
%
l_f
)
THEN
ALLOCATE
(
f_a12
(
3
,
atoms
%
ntypd
),
f_a21
(
3
,
atoms
%
ntypd
)
)
! Deallocation at end of subroutine
ALLOCATE
(
f_a12
(
3
,
atoms
%
ntypd
),
f_a21
(
3
,
atoms
%
ntypd
)
)
ALLOCATE
(
f_b4
(
3
,
atoms
%
ntypd
),
f_b8
(
3
,
atoms
%
ntypd
)
)
f_b4
(:,:)
=
czero
;
f_a12
(:,:)
=
czero
f_b8
(:,:)
=
czero
;
f_a21
(:,:)
=
czero
...
...
@@ -319,7 +317,7 @@ CONTAINS
OPEN
(
23
,
file
=
'mcd_inp'
,
STATUS
=
'old'
,
FORM
=
'formatted'
)
READ
(
23
,
*
)
emcd_lo
,
emcd_up
CLOSE
(
23
)
ALLOCATE
(
m_mcd
(
dimension
%
nstd
,(
3+1
)
**
2
,
3
*
atoms
%
ntypd
,
2
)
)
! Deallocation at end of subroutine
ALLOCATE
(
m_mcd
(
dimension
%
nstd
,(
3+1
)
**
2
,
3
*
atoms
%
ntypd
,
2
)
)
ALLOCATE
(
mcd
(
3
*
atoms
%
ntypd
,
dimension
%
nstd
,
dimension
%
neigd
)
)
IF
(
.not.
banddos
%
dos
)
WRITE
(
*
,
*
)
'For mcd-spectra set banddos%dos=T!'
ELSE
...
...
@@ -342,7 +340,6 @@ CONTAINS
!---> if local orbitals are used, the eigenvector has a higher
!---> dimension then nvd
ALLOCATE
(
aclo
(
atoms
%
nlod
,
atoms
%
ntypd
,
jsp_start
:
jsp_end
),
&
! Deallocated at end of subroutine&
bclo
(
atoms
%
nlod
,
atoms
%
ntypd
,
jsp_start
:
jsp_end
),&
cclo
(
atoms
%
nlod
,
atoms
%
nlod
,
atoms
%
ntypd
,
jsp_start
:
jsp_end
),&
acnmt
(
0
:
atoms
%
lmaxd
,
atoms
%
nlod
,
sphhar
%
nlhd
,
atoms
%
ntypd
,
jsp_start
:
jsp_end
),
&
...
...
@@ -351,6 +348,11 @@ CONTAINS
aclo
(:,:,:)
=
0.0
;
bclo
(:,:,:)
=
0.0
;
ccnmt
(:,:,:,:,:)
=
0.0
acnmt
(:,:,:,:,:)
=
0.0
;
bcnmt
(:,:,:,:,:)
=
0.0
;
cclo
(:,:,:,:)
=
0.0
ALLOCATE
(
qis
(
dimension
%
neigd
,
kpts
%
nkptd
,
dimension
%
jspd
),
&
qvac
(
dimension
%
neigd
,
2
,
kpts
%
nkptd
,
dimension
%
jspd
),
&
qvlay
(
dimension
%
neigd
,
vacuum
%
layerd
,
2
,
kpts
%
nkptd
,
dimension
%
jspd
)
)
qvac
(:,:,:,:)
=
0.0
;
qvlay
(:,:,:,:,:)
=
0.0
skip_tt
=
dot_product
(
enpara
%
skiplo
(:
atoms
%
ntype
,
jspin
),
atoms
%
neq
(:
atoms
%
ntype
))
IF
(
noco
%
l_soc
.OR.
noco
%
l_noco
)
skip_tt
=
2
*
skip_tt
!-lo
...
...
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