Commit 273e86ec authored by Matthias Redies's avatar Matthias Redies

fix issue in mapatom

parent b1e0db04
......@@ -51,20 +51,24 @@
! .. Intrinsic Functions ..
INTRINSIC real,sqrt
! ..
! CALL dotset(&
! & cell,&
! & aamat, )
aamat=matmul(transpose(cell%amat),cell%amat)
IF (ALLOCATED(sym%ngopr)) &
DEALLOCATE(sym%invsatnr,sym%invarop,sym%invarind,sym%ngopr,sym%invsat)
IF (ALLOCATED(sym%ngopr)) deallocate(sym%ngopr)
if (allocated(sym%invsatnr)) deallocate(sym%invsatnr)
if (allocated(sym%invarop)) deallocate(sym%invarop)
if (allocated(sym%invarind)) deallocate(sym%invarind)
if (allocated(sym%invsat)) deallocate(sym%invsat)
ALLOCATE(sym%invsatnr(atoms%nat))
ALLOCATE(sym%invarop(atoms%nat,sym%nop))
ALLOCATE(sym%invarind(atoms%nat))
ALLOCATE(sym%ngopr(atoms%nat))
ALLOCATE(sym%invsat(atoms%nat))
IF (noco%l_soc) THEN ! check once more here...
CALL soc_sym(&
......@@ -73,7 +77,7 @@
ELSE
error(:) = .false.
ENDIF
WRITE (6,FMT=8000)
8000 FORMAT (/,/,5x,'group operations on equivalent atoms:')
nat1 = 1
......@@ -264,6 +268,6 @@
& ' via 3d inversion')
END IF
END IF
END SUBROUTINE mapatom
END MODULE m_mapatom
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