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fleur
fleur
Commits
07e81ce8
Commit
07e81ce8
authored
Jul 31, 2018
by
S.Rost
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Merge branch 'develop' of iffgit.fz-juelich.de:fleur/fleur into develop
parents
73474bef
a7a14e46
Changes
4
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4 changed files
with
19 additions
and
17 deletions
+19
-17
init/bandstr1.F
init/bandstr1.F
+1
-1
init/old_inp/fleur_init_old.F90
init/old_inp/fleur_init_old.F90
+4
-4
io/eig66_data.F90
io/eig66_data.F90
+13
-11
types/types_cdnval.f90
types/types_cdnval.f90
+1
-1
No files found.
init/bandstr1.F
View file @
07e81ce8
...
...
@@ -195,7 +195,7 @@
WRITE
(
27
,
913
)
CLOSE
(
27
)
900
FORMAT
(
'set terminal postscript enhanced "Times-Roman" 20'
)
900
FORMAT
(
'set terminal postscript enhanced
color
"Times-Roman" 20'
)
901
FORMAT
(
'set xlabel ""'
)
902
FORMAT
(
'set ylabel "E - E_F (eV)"'
)
903
FORMAT
(
'set nokey'
)
...
...
init/old_inp/fleur_init_old.F90
View file @
07e81ce8
...
...
@@ -231,10 +231,10 @@ CONTAINS
DO
i
=
1
,
atoms
%
nat
WRITE
(
atoms
%
label
(
i
),
'(i0)'
)
i
END
DO
DO
i
=
1
,
atoms
%
ntype
noel
(
i
)
=
namat_const
(
atoms
%
nz
(
i
))
atomTypeSpecies
(
i
)
=
i
speciesRepAtomType
(
i
)
=
i
DO
i
Type
=
1
,
atoms
%
ntype
noel
(
i
Type
)
=
namat_const
(
atoms
%
nz
(
iType
))
atomTypeSpecies
(
i
Type
)
=
iType
speciesRepAtomType
(
i
Type
)
=
iType
hybrid
%
lcutm1
(
iType
)
=
4
hybrid
%
lcutwf
(
iType
)
=
atoms
%
lmax
(
iType
)
-
atoms
%
lmax
(
iType
)
/
10
...
...
io/eig66_data.F90
View file @
07e81ce8
...
...
@@ -169,17 +169,19 @@ module m_eig66_data
end
function
INTEGER
function
eig66_data_mode
(
id
)
RESULT
(
mode
)
INTEGER
,
INTENT
(
IN
)
::
id
TYPE
(
t_list
),
POINTER
::
listpointer
mode
=
-1
listpointer
=>
linked_list
DO
WHILE
(
associated
(
listpointer
))
if
(
id
==
listpointer
%
id
)
THEN
mode
=
listpointer
%
data
%
io_mode
return
ENDIF
listpointer
=>
listpointer
%
next
ENDDO
INTEGER
,
INTENT
(
IN
)
::
id
TYPE
(
t_list
),
POINTER
::
listpointer
mode
=
-1
listpointer
=>
linked_list
DO
WHILE
(
associated
(
listpointer
))
if
(
id
==
listpointer
%
id
)
THEN
mode
=
listpointer
%
data
%
io_mode
return
ENDIF
listpointer
=>
listpointer
%
next
ENDDO
END
FUNCTION
end
module
m_eig66_data
types/types_cdnval.f90
View file @
07e81ce8
...
...
@@ -128,7 +128,7 @@ PRIVATE
INTEGER
,
ALLOCATABLE
::
noccbd
(:)
INTEGER
,
ALLOCATABLE
::
nStart
(:)
INTEGER
,
ALLOCATABLE
::
nEnd
(:)
REAL
,
ALLOCATABLE
::
weights
(:,:)
REAL
,
ALLOCATABLE
::
weights
(:,:)
! weights(band_idx, kpt_idx)
CONTAINS
PROCEDURE
,
PASS
::
init
=>
cdnvalJob_init
...
...
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