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fleur
fleur
Commits
12a4ad96
Commit
12a4ad96
authored
Mar 14, 2019
by
Daniel Wortmann
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Added symmetry check in MAE-forcetheorem
parent
6730f4ae
Changes
2
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11 additions
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1 deletion
+11
-1
forcetheorem/mae.F90
forcetheorem/mae.F90
+10
-0
io/r_inpXML.F90
io/r_inpXML.F90
+1
-1
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forcetheorem/mae.F90
View file @
12a4ad96
...
...
@@ -25,15 +25,25 @@ MODULE m_types_mae
CONTAINS
SUBROUTINE
mae_init
(
this
,
theta_s
,
phi_s
)
USE
m_calculator
USE
m_socsym
USE
m_types
IMPLICIT
NONE
CLASS
(
t_forcetheo_mae
),
INTENT
(
INOUT
)::
this
TYPE
(
t_cell
),
INTENT
(
IN
)
::
cell
TYPE
(
t_sym
),
INTENT
(
IN
)
::
sym
CHARACTER
(
len
=*
),
INTENT
(
INOUT
)
::
theta_s
,
phi_s
LOGICAL
::
error
(
sym
%
nop
)
CALL
evaluateList
(
this
%
theta
,
theta_s
)
CALL
evaluateList
(
this
%
phi
,
phi_s
)
IF
(
SIZE
(
this
%
phi
)
.NE.
SIZE
(
this
%
theta
))
CALL
&
judft_error
(
"Lists for theta/phi must have the same length in MAE force theorem calculations"
)
DO
n
=
1
,
SIZE
(
this
%
phi
)
CALL
soc_sym
(
sym
%
nop
,
sym
%
mrot
,
this
%
theta
(
n
),
this
%
phi
(
n
),
cell
%
amat
,
error
)
IF
(
ANY
(
error
))
CALL
judft_error
(
"Force theory choice of SOC-SQA breaks symmetry"
)
END
DO
ALLOCATE
(
this
%
evsum
(
SIZE
(
this
%
phi
)))
this
%
evsum
=
0
END
SUBROUTINE
mae_init
...
...
io/r_inpXML.F90
View file @
12a4ad96
...
...
@@ -1789,7 +1789,7 @@ input%preconditioning_param = evaluateFirstOnly(xmlGetAttributeValue('/fleurInpu
ALLOCATE
(
t_forcetheo_mae
::
forcetheo
)
SELECT
TYPE
(
forcetheo
)
TYPE
IS
(
t_forcetheo_mae
)
!this is ok, we just allocated the type...
CALL
forcetheo
%
init
(
lString
,
nString
)
CALL
forcetheo
%
init
(
cell
,
sym
,
lString
,
nString
)
END
SELECT
ENDIF
!spin-spiral dispersion
...
...
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