Commit 600d2bb4 authored by Gregor Michalicek's avatar Gregor Michalicek

Added missing initialization of sym%invs and sym%zrfs in r_inpXML if sym.out file is present

parent fdaced32
......@@ -142,7 +142,7 @@ SUBROUTINE r_inpXML(&
REAL :: speciesXMLCoreOccs(2,29)
LOGICAL :: speciesXMLPrintCoreStates(29)
INTEGER :: iType, iLO, iSpecies, lNumCount, nNumCount, iLLO, jsp, j, l
INTEGER :: iType, iLO, iSpecies, lNumCount, nNumCount, iLLO, jsp, j, l, absSum
INTEGER :: numberNodes, nodeSum, numSpecies, n2spg, n1, n2, ikpt, iqpt
INTEGER :: atomicNumber, coreStates, gridPoints, lmax, lnonsphr, lmaxAPW
INTEGER :: latticeDef, symmetryDef, nop48, firstAtomOfType, errorStatus
......@@ -936,14 +936,27 @@ SUBROUTINE r_inpXML(&
END IF
ALLOCATE(sym%tau(3,sym%nop))
sym%invs = .FALSE.
sym%zrfs = .FALSE.
DO k = 1, sym%nop
absSum = 0
DO i = 1, 3
DO j = 1, 3
sym%mrot(j,i,k) = mrotTemp(j,i,k)
absSum = absSum + ABS(sym%mrot(j,i,k))
END DO
sym%tau(i,k) = tauTemp(i,k)
END DO
IF (absSum.EQ.3) THEN
IF (ALL(sym%tau(:,k).EQ.0.0)) THEN
IF ((sym%mrot(1,1,k).EQ.-1).AND.(sym%mrot(2,2,k).EQ.-1).AND.(sym%mrot(3,3,k).EQ.-1)) sym%invs = .TRUE.
IF ((sym%mrot(1,1,k).EQ.1).AND.(sym%mrot(2,2,k).EQ.1).AND.(sym%mrot(3,3,k).EQ.-1)) sym%zrfs = .TRUE.
END IF
END IF
END DO
sym%invs2 = sym%invs.AND.sym%zrfs
END IF
xPathA = '/fleurInput/cell/symmetryOperations'
......
Markdown is supported
0% or
You are about to add 0 people to the discussion. Proceed with caution.
Finish editing this message first!
Please register or to comment