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2db0d342
Commit
2db0d342
authored
May 18, 2017
by
Gregor Michalicek
1
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Fixed missing setting of magnetic calculation if magnetic moments are set by hand
parent
70a1536d
Changes
2
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2 changed files
with
20 additions
and
18 deletions
+20
-18
inpgen/atom_input.f
inpgen/atom_input.f
+19
-7
inpgen/set_inp.f90
inpgen/set_inp.f90
+1
-11
No files found.
inpgen/atom_input.f
View file @
2db0d342
...
@@ -17,7 +17,7 @@
...
@@ -17,7 +17,7 @@
!***********************************************************************
!***********************************************************************
SUBROUTINE
atom_input
(
SUBROUTINE
atom_input
(
>
infh
,
xl_buffer
,
bfh
,
buffer
,
>
infh
,
xl_buffer
,
bfh
,
buffer
,
>
jspins
,
film
,
idlist
,
xmlCoreRefOccs
,
>
input
,
idlist
,
xmlCoreRefOccs
,
X
nline
,
xmlElectronStates
,
X
nline
,
xmlElectronStates
,
X
xmlPrintCoreStates
,
xmlCoreOccs
,
X
xmlPrintCoreStates
,
xmlCoreOccs
,
<
nel
,
atoms
,
enpara
)
<
nel
,
atoms
,
enpara
)
...
@@ -31,7 +31,8 @@
...
@@ -31,7 +31,8 @@
IMPLICIT
NONE
IMPLICIT
NONE
TYPE
(
t_enpara
),
INTENT
(
INOUT
)
::
enpara
TYPE
(
t_input
),
INTENT
(
INOUT
)
::
input
TYPE
(
t_enpara
),
INTENT
(
INOUT
)
::
enpara
TYPE
(
t_atoms
),
INTENT
(
INOUT
)
::
atoms
TYPE
(
t_atoms
),
INTENT
(
INOUT
)
::
atoms
! ... Arguments ...
! ... Arguments ...
...
@@ -40,8 +41,7 @@
...
@@ -40,8 +41,7 @@
INTEGER
,
INTENT
(
INOUT
)
::
nline
! current line in this file
INTEGER
,
INTENT
(
INOUT
)
::
nline
! current line in this file
INTEGER
,
INTENT
(
INOUT
)
::
nel
! number of valence electrons
INTEGER
,
INTENT
(
INOUT
)
::
nel
! number of valence electrons
INTEGER
,
INTENT
(
IN
)
::
xl_buffer
,
jspins
INTEGER
,
INTENT
(
IN
)
::
xl_buffer
LOGICAL
,
INTENT
(
IN
)
::
film
REAL
,
INTENT
(
IN
)
::
idlist
(
atoms
%
ntype
)
REAL
,
INTENT
(
IN
)
::
idlist
(
atoms
%
ntype
)
REAL
,
INTENT
(
IN
)
::
xmlCoreRefOccs
(
29
)
REAL
,
INTENT
(
IN
)
::
xmlCoreRefOccs
(
29
)
REAL
,
INTENT
(
INOUT
)
::
xmlCoreOccs
(
2
,
29
,
atoms
%
ntype
)
REAL
,
INTENT
(
INOUT
)
::
xmlCoreOccs
(
2
,
29
,
atoms
%
ntype
)
...
@@ -346,6 +346,18 @@
...
@@ -346,6 +346,18 @@
coreocc
(
1
:
nstd
,
1
:
atoms
%
ntype
)
=
-1.0
coreocc
(
1
:
nstd
,
1
:
atoms
%
ntype
)
=
-1.0
nel
=
0
nel
=
0
IF
(
ANY
(
atoms
%
bmu
(:)
>
0.0
)
)
input
%
jspins
=
2
ALLOCATE
(
enpara
%
el0
(
0
:
3
,
atoms
%
ntype
,
input
%
jspins
))
ALLOCATE
(
enpara
%
evac0
(
2
,
input
%
jspins
))
ALLOCATE
(
enpara
%
lchange
(
0
:
3
,
atoms
%
ntype
,
input
%
jspins
))
ALLOCATE
(
enpara
%
lchg_v
(
2
,
input
%
jspins
))
ALLOCATE
(
enpara
%
skiplo
(
atoms
%
ntype
,
input
%
jspins
))
ALLOCATE
(
enpara
%
ello0
(
atoms
%
nlod
,
atoms
%
ntype
,
input
%
jspins
))
ALLOCATE
(
enpara
%
llochg
(
atoms
%
nlod
,
atoms
%
ntype
,
input
%
jspins
))
ALLOCATE
(
enpara
%
enmix
(
input
%
jspins
))
enpara
%
el0
=
-9999.9
enpara
%
el0
=
-9999.9
enpara
%
ello0
=
-9999.9
enpara
%
ello0
=
-9999.9
enpara
%
evac0
=
eVac0Default_const
enpara
%
evac0
=
eVac0Default_const
...
@@ -600,7 +612,7 @@ c in s and p states equal occupation of up and down states
...
@@ -600,7 +612,7 @@ c in s and p states equal occupation of up and down states
ENDDO
ENDDO
DO
j
=
1
,
jspins
DO
j
=
1
,
input
%
jspins
CALL
default_enpara
(
j
,
atoms
,
enpara
)
CALL
default_enpara
(
j
,
atoms
,
enpara
)
END
DO
END
DO
...
@@ -631,9 +643,9 @@ c in s and p states equal occupation of up and down states
...
@@ -631,9 +643,9 @@ c in s and p states equal occupation of up and down states
lmaxdTemp
=
atoms
%
lmaxd
lmaxdTemp
=
atoms
%
lmaxd
atoms
%
lmaxd
=
3
atoms
%
lmaxd
=
3
OPEN
(
40
,
file
=
'enpara'
,
form
=
'formatted'
,
status
=
'unknown'
)
! write out an enpara-file
OPEN
(
40
,
file
=
'enpara'
,
form
=
'formatted'
,
status
=
'unknown'
)
! write out an enpara-file
DO
j
=
1
,
jspins
DO
j
=
1
,
input
%
jspins
OPEN
(
42
)
OPEN
(
42
)
CALL
w_enpara
(
atoms
,
j
,
film
,
enpara
,
42
)
CALL
w_enpara
(
atoms
,
j
,
input
%
film
,
enpara
,
42
)
CLOSE
(
42
,
status
=
'delete'
)
CLOSE
(
42
,
status
=
'delete'
)
ENDDO
ENDDO
CLOSE
(
40
)
CLOSE
(
40
)
...
...
inpgen/set_inp.f90
View file @
2db0d342
...
@@ -190,7 +190,6 @@
...
@@ -190,7 +190,6 @@
IF
(
atoms
%
nz
(
n
)
.EQ.
68
)
atoms
%
bmu
(
n
)
=
3.1
IF
(
atoms
%
nz
(
n
)
.EQ.
68
)
atoms
%
bmu
(
n
)
=
3.1
IF
(
atoms
%
nz
(
n
)
.EQ.
69
)
atoms
%
bmu
(
n
)
=
2.1
IF
(
atoms
%
nz
(
n
)
.EQ.
69
)
atoms
%
bmu
(
n
)
=
2.1
ENDDO
ENDDO
IF
(
ANY
(
atoms
%
bmu
(:)
>
0.0
)
)
input
%
jspins
=
2
input
%
delgau
=
input
%
tkb
;
atoms
%
ntype
=
atoms
%
ntype
;
atoms
%
nat
=
atoms
%
nat
input
%
delgau
=
input
%
tkb
;
atoms
%
ntype
=
atoms
%
ntype
;
atoms
%
nat
=
atoms
%
nat
DO
i
=
1
,
10
DO
i
=
1
,
10
...
@@ -211,18 +210,9 @@
...
@@ -211,18 +210,9 @@
stars
%
gmax
=
3.0
*
kmax
;
xcpot
%
gmaxxc
=
2.5
*
kmax
;
input
%
rkmax
=
kmax
stars
%
gmax
=
3.0
*
kmax
;
xcpot
%
gmaxxc
=
2.5
*
kmax
;
input
%
rkmax
=
kmax
atoms
%
lnonsph
(:)
=
min
(
max
(
(
atoms
%
lmax
(:)
-2
),
3
),
8
)
atoms
%
lnonsph
(:)
=
min
(
max
(
(
atoms
%
lmax
(:)
-2
),
3
),
8
)
ALLOCATE
(
enpara
%
el0
(
0
:
3
,
atoms
%
ntype
,
input
%
jspins
))
ALLOCATE
(
enpara
%
evac0
(
2
,
input
%
jspins
))
ALLOCATE
(
enpara
%
lchange
(
0
:
3
,
atoms
%
ntype
,
input
%
jspins
))
ALLOCATE
(
enpara
%
lchg_v
(
2
,
input
%
jspins
))
ALLOCATE
(
enpara
%
skiplo
(
atoms
%
ntype
,
input
%
jspins
))
ALLOCATE
(
enpara
%
ello0
(
atoms
%
nlod
,
atoms
%
ntype
,
input
%
jspins
))
ALLOCATE
(
enpara
%
llochg
(
atoms
%
nlod
,
atoms
%
ntype
,
input
%
jspins
))
ALLOCATE
(
enpara
%
enmix
(
input
%
jspins
))
CALL
atom_input
(&
CALL
atom_input
(&
&
infh
,
xl_buffer
,
bfh
,
buffer
,&
&
infh
,
xl_buffer
,
bfh
,
buffer
,&
&
input
%
jspins
,
input
%
film
,
idlist
,
xmlCoreRefOccs
,&
&
input
,
idlist
,
xmlCoreRefOccs
,&
&
nline
,&
&
nline
,&
&
xmlElectronStates
,
xmlPrintCoreStates
,
xmlCoreOccs
,&
&
xmlElectronStates
,
xmlPrintCoreStates
,
xmlCoreOccs
,&
&
nel
,
atoms
,
enpara
)
&
nel
,
atoms
,
enpara
)
...
...
Gregor Michalicek
@micha
mentioned in issue
#92 (closed)
·
May 18, 2017
mentioned in issue
#92 (closed)
mentioned in issue #92
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