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Bug fix: a problem with D_2h in special cases. 

git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5357 c92efa57-630b-4861-b058-cf58834340f0
This commit is contained in:
dalcorso 2009-01-27 10:25:20 +00:00
parent 567bc16387
commit 082fbb1bd5
2 changed files with 56 additions and 26 deletions
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41
PW/divide_class.f90
View File

@ -416,6 +416,10 @@ ELSEIF (code_group==20) THEN
! mirror_axis gives the normal to the mirror plane
!
done_ax=.TRUE.
which_irr(2:nclass)=0
!
! First check if the axis are parallel to x, y or z
!
DO iclass=2,nclass
ts=tipo_sym(smat(1,1,elem(1,iclass)))
IF (ts==4) THEN
@ -429,15 +433,6 @@ ELSEIF (code_group==20) THEN
ELSE IF (is_axis(ax,1)) THEN
which_irr(iclass)=4
done_ax(3)=.FALSE.
ELSE
DO i=1,3
IF (done_ax(i)) THEN
which_irr(iclass)=i+1
done_ax(i)=.FALSE.
GOTO 100
END IF
END DO
100 CONTINUE
END IF
ELSEIF (ts==2) THEN
which_irr(iclass)=5
@ -452,7 +447,25 @@ ELSEIF (code_group==20) THEN
ELSE IF (is_axis(ax,1)) THEN
which_irr(iclass)=8
done_ax(6)=.FALSE.
ELSE
END IF
END IF
END DO
!
! Otherwise choose the first free axis
!
DO iclass=2,nclass
IF (which_irr(iclass)==0) THEN
ts=tipo_sym(smat(1,1,elem(1,iclass)))
IF (ts==4) THEN
DO i=1,3
IF (done_ax(i)) THEN
which_irr(iclass)=i+1
done_ax(i)=.FALSE.
GOTO 100
END IF
END DO
100 CONTINUE
ELSEIF (ts==5) THEN
DO i=4,6
IF (done_ax(i)) THEN
which_irr(iclass)=i+2
@ -461,9 +474,11 @@ ELSEIF (code_group==20) THEN
END IF
END DO
120 CONTINUE
END IF
END IF
END DO
ENDIF
ENDIF
IF (which_irr(iclass)==0) CALL errore('divide_class',&
'something wrong D_2h',1)
ENDDO
ELSEIF (code_group==21) THEN
!
! D_3h

41
PW/divide_class_so.f90
View File

@ -494,6 +494,10 @@ ELSEIF (code_group==20) THEN
! mirror_axis gives the normal to the mirror plane
!
done_ax=.TRUE.
which_irr(2:nclass)=0
!
! First check if the axis are parallel to x, y or z
!
DO iclass=2,nclass
ts=tipo_sym(smat(1,1,elem(1,iclass)))
IF (ts==1) THEN
@ -509,15 +513,6 @@ ELSEIF (code_group==20) THEN
ELSE IF (is_axis(ax,1)) THEN
which_irr(iclass)=5
done_ax(3)=.FALSE.
ELSE
DO i=1,3
IF (done_ax(i)) THEN
which_irr(iclass)=i+2
done_ax(i)=.FALSE.
GOTO 100
END IF
END DO
100 CONTINUE
END IF
ELSEIF (ts==2) THEN
IF (has_e(1,iclass)==-1) THEN
@ -533,7 +528,25 @@ ELSEIF (code_group==20) THEN
which_irr(iclass)=9
ELSE IF (is_axis(ax,1)) THEN
which_irr(iclass)=10
ELSE
END IF
END IF
END DO
!
! Otherwise choose the first free axis
!
DO iclass=2,nclass
IF (which_irr(iclass)==0) THEN
ts=tipo_sym(smat(1,1,elem(1,iclass)))
IF (ts==4) THEN
DO i=1,3
IF (done_ax(i)) THEN
which_irr(iclass)=i+2
done_ax(i)=.FALSE.
GOTO 100
END IF
END DO
100 CONTINUE
ELSEIF (ts==5) THEN
DO i=4,6
IF (done_ax(i)) THEN
which_irr(iclass)=i+4
@ -542,9 +555,11 @@ ELSEIF (code_group==20) THEN
END IF
END DO
110 CONTINUE
END IF
END IF
END DO
ENDIF
ENDIF
IF (which_irr(iclass)==0) CALL errore('divide_class_so',&
'something wrong D_2h',1)
ENDDO
ELSEIF (code_group==21) THEN
!
! D_3h