Commit b4b3ec92 authored by Gregor Michalicek's avatar Gregor Michalicek

Added stop for film+nonsymmorphic symmetries in XML code path

Also in this commit: Correct translations in symmetries in XML code
path to multiples of 1/3 iff they are near to it.
parent a554deed
......@@ -963,6 +963,20 @@ SUBROUTINE r_inpXML(&
IF ((sym%tau(1,i)**2 + sym%tau(2,i)**2 + sym%tau(3,i)**2).GT.1.e-8) THEN
sym%symor = .FALSE.
END IF
DO j = 1,3
IF (ABS(sym%tau(j,i)-0.33333) < 0.00001) THEN
sym%tau(j,i) = 1./3.
ENDIF
IF (ABS(sym%tau(j,i)+0.33333) < 0.00001) THEN
sym%tau(j,i) = -1./3.
ENDIF
IF (ABS(sym%tau(j,i)-0.66667) < 0.00001) THEN
sym%tau(j,i) = 2./3.
ENDIF
IF (ABS(sym%tau(j,i)+0.66667) < 0.00001) THEN
sym%tau(j,i) = -2./3.
ENDIF
ENDDO
END DO
END IF
......@@ -1070,6 +1084,15 @@ SUBROUTINE r_inpXML(&
& invSym,sym%invs,sym%zrfs,sym%invs2,sym%nop,sym%nop2)
DEALLOCATE(invOps,multtab,optype)
IF (.not.input%film) sym%nop2=sym%nop
IF (input%film) THEN
DO n = 1, sym%nop
DO i = 1, 3
IF (ABS(sym%tau(i,n)) > 0.00001) THEN
CALL juDFT_error("nonsymmorphic symmetries not yet implemented for films!",calledby ="r_inpXML")
ENDIF
END DO
END DO
END IF
END IF
sym%invs2 = sym%invs.AND.sym%zrfs
......
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