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fleur
fleur
Commits
d35fb49d
Commit
d35fb49d
authored
Sep 18, 2018
by
Gregor Michalicek
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Fix incorrect setting of evac0 array at different points
parent
d52630ce
Changes
3
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3 changed files
with
11 additions
and
8 deletions
+11
-8
global/enpara.f90
global/enpara.f90
+1
-1
io/r_inpXML.F90
io/r_inpXML.F90
+8
-6
types/types_enpara.F90
types/types_enpara.F90
+2
-1
No files found.
global/enpara.f90
View file @
d35fb49d
...
...
@@ -93,7 +93,7 @@
!use defaults
enpara
%
lchange
(:,:,
jsp
)
=
.false.
enpara
%
llochg
(:,:,
jsp
)
=
.false.
enpara
%
evac0
(:,
jsp
)
=
eVac0Default_const
!
enpara%evac0(:,jsp) = eVac0Default_const
enpara
%
skiplo
(:,
jsp
)
=
0
enpara
%
enmix
(
jsp
)
=
0.0
enpara
%
lchg_v
(:,
jsp
)
=
.false.
...
...
io/r_inpXML.F90
View file @
d35fb49d
...
...
@@ -129,6 +129,7 @@ SUBROUTINE r_inpXML(&
LOGICAL
::
l_amf
(
4
)
REAL
,
PARAMETER
::
boltzmannConst
=
3.1668114e-6
! value is given in Hartree/Kelvin
INTEGER
::
lcutm
,
lcutwf
,
hybSelect
(
4
)
REAL
::
evac0Temp
(
2
,
2
)
CHARACTER
(
LEN
=
200
,
KIND
=
c_char
)
::
schemaFilename
,
docFilename
...
...
@@ -714,7 +715,7 @@ SUBROUTINE r_inpXML(&
dtild
=
evaluateFirstOnly
(
xmlGetAttributeValue
(
TRIM
(
ADJUSTL
(
xPathA
))//
'/@dTilda'
))
vacuum
%
dvac
=
cell
%
z1
a3
(
3
)
=
dtild
e
npara
%
evac0
=
eVac0Default_const
e
vac0Temp
=
eVac0Default_const
xPathB
=
TRIM
(
ADJUSTL
(
xPathA
))//
'/vacuumEnergyParameters'
numberNodes
=
xmlGetNumberOfNodes
(
xPathB
)
IF
(
numberNodes
.GE.
1
)
THEN
...
...
@@ -727,11 +728,11 @@ SUBROUTINE r_inpXML(&
IF
(
xmlGetNumberOfNodes
(
TRIM
(
ADJUSTL
(
xPathC
))//
'/@spinDown'
)
.GE.
1
)
THEN
eParamDown
=
evaluateFirstOnly
(
xmlGetAttributeValue
(
TRIM
(
ADJUSTL
(
xPathC
))//
'/@spinDown'
))
END
IF
e
npara
%
evac0
(
numVac
,
1
)
=
eParamUp
IF
(
input
%
jspins
.GT.
1
)
e
npara
%
evac0
(
numVac
,
2
)
=
eParamDown
e
vac0Temp
(
numVac
,
1
)
=
eParamUp
IF
(
input
%
jspins
.GT.
1
)
e
vac0Temp
(
numVac
,
2
)
=
eParamDown
IF
(
i
.EQ.
1
)
THEN
e
npara
%
evac0
(
3
-
numVac
,
1
)
=
eParamUp
IF
(
input
%
jspins
.GT.
1
)
e
npara
%
evac0
(
3
-
numVac
,
2
)
=
eParamDown
e
vac0Temp
(
3
-
numVac
,
1
)
=
eParamUp
IF
(
input
%
jspins
.GT.
1
)
e
vac0Temp
(
3
-
numVac
,
2
)
=
eParamDown
END
IF
END
DO
END
IF
...
...
@@ -1314,7 +1315,8 @@ SUBROUTINE r_inpXML(&
ALLOCATE
(
atoms
%
coreStateKappa
(
dimension
%
nstd
,
atoms
%
ntype
))
CALL
enpara
%
init
(
atoms
,
input
%
jspins
)
enpara
%
evac0
(:,:)
=
evac0Temp
(:,:)
DO
iSpecies
=
1
,
numSpecies
ALLOCATE
(
speciesLLO
(
speciesNLO
(
iSpecies
)))
ALLOCATE
(
speciesLOeParams
(
speciesNLO
(
iSpecies
)))
...
...
types/types_enpara.F90
View file @
d35fb49d
...
...
@@ -112,10 +112,11 @@ CONTAINS
this
%
skiplo
(
n
,
jsp
)
=
this
%
skiplo
(
n
,
jsp
)
+
(
2
*
atoms
%
llo
(
i
,
n
)
+1
)
ENDIF
ENDDO
this
%
evac0
=
eVac0Default_const
ENDDO
ENDDO
this
%
evac0
=
eVac0Default_const
END
SUBROUTINE
init
!> This subroutine adjusts the energy parameters to the potential. In particular, it
...
...
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