Added symmetry check in MAE-forcetheorem

forcetheorem/mae.F90

@@ -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

@@ -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