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Commits
d15365d0
Commit
d15365d0
authored
May 23, 2019
by
Daniel Wortmann
1
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Make sure that l_spav=.true. in DMI calculation. Should fix
#235
parent
00cde82d
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3
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3 changed files
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4 additions
and
2 deletions
+4
-2
eigen_soc/ssomat.F90
eigen_soc/ssomat.F90
+2
-1
external/libxc-git
external/libxc-git
+1
-1
forcetheorem/dmi.F90
forcetheorem/dmi.F90
+1
-0
No files found.
eigen_soc/ssomat.F90
View file @
d15365d0
...
@@ -85,6 +85,7 @@ CONTAINS
...
@@ -85,6 +85,7 @@ CONTAINS
ALLOCATE
(
soangl
(
atoms
%
lmaxd
,
-
atoms
%
lmaxd
:
atoms
%
lmaxd
,
2
,&
ALLOCATE
(
soangl
(
atoms
%
lmaxd
,
-
atoms
%
lmaxd
:
atoms
%
lmaxd
,
2
,&
atoms
%
lmaxd
,
-
atoms
%
lmaxd
:
atoms
%
lmaxd
,
2
,
SIZE
(
theta
)))
atoms
%
lmaxd
,
-
atoms
%
lmaxd
:
atoms
%
lmaxd
,
2
,
SIZE
(
theta
)))
soangl
=
0.0
DO
nr
=
1
,
SIZE
(
theta
)
DO
nr
=
1
,
SIZE
(
theta
)
CALL
spnorb_angles
(
atoms
,
mpi
,
theta
(
nr
),
phi
(
nr
),
soangl
(:,:,:,:,:,:,
nr
))
CALL
spnorb_angles
(
atoms
,
mpi
,
theta
(
nr
),
phi
(
nr
),
soangl
(:,:,:,:,:,:,
nr
))
ENDDO
ENDDO
...
@@ -407,7 +408,7 @@ CONTAINS
...
@@ -407,7 +408,7 @@ CONTAINS
ELSE
ELSE
bandf
=
1
bandf
=
1
ENDIF
ENDIF
IF
(
ABS
(
AIMAG
(
matel
(
bandf
,
band2
,
n
)))
>
1.e-
8
)
THEN
IF
(
ABS
(
AIMAG
(
matel
(
bandf
,
band2
,
n
)))
>
1.e-
12
)
THEN
PRINT
*
,
bandf
,
band2
,
n
,
AIMAG
(
matel
(
bandf
,
band2
,
n
))
PRINT
*
,
bandf
,
band2
,
n
,
AIMAG
(
matel
(
bandf
,
band2
,
n
))
CALL
judft_error
(
'Stop in ssomatel: diagonal matrix element not real'
)
CALL
judft_error
(
'Stop in ssomatel: diagonal matrix element not real'
)
ENDIF
ENDIF
...
...
libxc-git
@
3cb2231a
Compare
ca6f7114
...
3cb2231a
Subproject commit
ca6f7114b9fffe0964ca9e8d24e09ef15b300316
Subproject commit
3cb2231abf1d47fbd8b3e21c8478e9f26a73ce5f
forcetheorem/dmi.F90
View file @
d15365d0
...
@@ -84,6 +84,7 @@ CONTAINS
...
@@ -84,6 +84,7 @@ CONTAINS
!Now modify the noco-file
!Now modify the noco-file
noco
%
qss
=
this
%
qvec
(:,
this
%
q_done
)
noco
%
qss
=
this
%
qvec
(:,
this
%
q_done
)
noco
%
l_spav
=
.true.
!Modify the alpha-angles
!Modify the alpha-angles
DO
iType
=
1
,
atoms
%
ntype
DO
iType
=
1
,
atoms
%
ntype
noco
%
alph
(
iType
)
=
noco
%
alphInit
(
iType
)
+
tpi_const
*
dot_PRODUCT
(
noco
%
qss
,
atoms
%
taual
(:,
SUM
(
atoms
%
neq
(:
itype
-1
))
+1
))
noco
%
alph
(
iType
)
=
noco
%
alphInit
(
iType
)
+
tpi_const
*
dot_PRODUCT
(
noco
%
qss
,
atoms
%
taual
(:,
SUM
(
atoms
%
neq
(:
itype
-1
))
+1
))
...
...
Vasily Tseplyaev
@tsep
mentioned in issue
#235 (closed)
·
Jul 01, 2019
mentioned in issue
#235 (closed)
mentioned in issue #235
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