correction of generator entries for point group -3m

NamelistTemplates/EMECP.template

@@ -8,7 +8,7 @@
 ! size of output pattern in pixels (image is always square npix x npix)
  npix = 256,
 ! half angle of cone for incident beams (degrees)
- thetac = 5.0,
+ conesemiangle = 5.0,
 ! mask pattern or not; 'y' or 'n'
  maskpattern = 'n',
 ! monte carlo input file; path relative to EMdatapathname
@@ -37,32 +37,4 @@
 ! outer radius of annular detector [in mm]
  Rout = 6.0,
 !
-!==============================================================
-! the nml parameters only used in case of two layered structure
-! ignore them for normal ECP calculation
-! this is an experimental part of the code and is not guaranteed 
-! to work properly...
-!==============================================================
-! foil normal of film
- fn_f = 0,0,1,
-! foil normal of substrate
- fn_s = 0,0,1,
-! second (substrate) crystal structure filename
- xtalname2 = 'undefined',
-! plane normal in Film
- gF = 0,0,0,
-! plane normal in Substrate
- gS = 0,0,0,
-! direction in Film
- tF = 0,0,0,
-! direction in Substrate
- tS = 0,0,0,
-! smallest d-spacing to take into account [nm]
- dmin = 0.025,
-! film thickness if present  (0.0 if not present)
- filmthickness = 0.0,
-! output file for film signal
- filmfile = 'undefined',
-! output file for substrate signal
- subsfile = 'undefined'
- /
+/

Source/EMsoftOOLib/mod_symmetry.f90

@@ -563,12 +563,19 @@ module mod_symmetry
 
 
 !>  SYM_GL  encoded point group generator strings
+  ! character(4), dimension(32) :: SYM_PGGL= (/  &
+  !   '----', 'h---', 'c---', 'j---', 'ch--', 'bc--', 'bj--', 'bch-', &
+  !   'g---', 'm---', 'gh--', 'cg--', 'gj--', 'cm--', 'cgh-', 'n---', &
+  !   'hn--', 'en--', 'kn--', 'fhn-', 'bn--', 'in--', 'bhn-', 'ben-', &
+  !   'bkn-', 'ikn-', 'benh', 'cd--', 'cdh-', 'dg--', 'dml-', 'dghl' /)
+
   character(4), dimension(32) :: SYM_PGGL= (/  &
     '----', 'h---', 'c---', 'j---', 'ch--', 'bc--', 'bj--', 'bch-', &
     'g---', 'm---', 'gh--', 'cg--', 'gj--', 'cm--', 'cgh-', 'n---', &
-    'hn--', 'en--', 'kn--', 'fhn-', 'bn--', 'in--', 'bhn-', 'ben-', &
+    'hn--', 'en--', 'kn--', 'ehn-', 'bn--', 'in--', 'bhn-', 'ben-', &
     'bkn-', 'ikn-', 'benh', 'cd--', 'cdh-', 'dg--', 'dml-', 'dghl' /)
 
+
 !DEC$ ATTRIBUTES DLLEXPORT :: SYM_PGGL
 
 ! here is the main symmetry class definition; this class must be able to function on its
@@ -4012,6 +4019,8 @@ recursive subroutine MakePGGenerators_(self)
 ! we need to include the identity as a generator
 self%GENnum = self%GENnum+1
 
+write (*,*) ' Number of point group generators found : ', self%GENnum 
+
 end subroutine MakePGGenerators_
 
 !--------------------------------------------------------------------------
@@ -4109,19 +4118,20 @@ recursive subroutine GeneratePGSymmetry_(self, SG, SGnumber, dmt, rmt)
   end do 
 end if 
 
-! next the rhombohedral cases
-if (minval(abs(Rnums-SGnumber)).eq.0) then 
-  sr2 = sqrt(3.D0)*0.5D0
-  R = reshape( (/ sr2, -0.5D0, 0.D0,  0.5D0, sr2, 0.D0, 0.D0, 0.D0, 1.D0 /), (/3,3/) )
-  do k=1, nsym
-    self%c(:,:) = self%direc(k,:,:)
-    write (*,*) k 
-    write (*,*) self%c
-    self%c = matmul( transpose(R), matmul(self%c, R) )
-    self%direc(k,:,:) = self%c(:,:)
-    write (*,*) self%c
-  end do 
-end if 
+! next the rhombohedral cases; 
+! THIS IS INCORRECT BECAUSE IT GENERATES MATRICES THAT HAVE ENTRIES OTHER THAN 0, +1, -1 ...
+! if (minval(abs(Rnums-SGnumber)).eq.0) then 
+!   sr2 = sqrt(3.D0)*0.5D0
+!   R = reshape( (/ sr2, 0.5D0, 0.D0,  -0.5D0, sr2, 0.D0, 0.D0, 0.D0, 1.D0 /), (/3,3/) )
+!   do k=1, nsym
+!     self%c(:,:) = self%direc(k,:,:)
+!     write (*,*) k 
+!     write (*,*) self%c
+!     self%c = matmul( transpose(R), matmul(self%c, R) )
+!     self%direc(k,:,:) = self%c(:,:)
+!     write (*,*) self%c
+!   end do 
+! end if 
 
 ! generate new elements from the squares of the generators
 do k=1,self%GENnum

Source/EMsoftOOLib/program_mods/mod_EBSDmaster.f90

@@ -1101,11 +1101,12 @@ subroutine EBSDmaster_(self, EMsoft, progname, HDFnames, thickness)
 usehex = .FALSE.
 if ((SG%getSpaceGroupXtalSystem().eq.4).or.(SG%getSpaceGroupXtalSystem().eq.5)) usehex = .TRUE.
 
-! write (*,*) '========================'
-! write (*,*) 'isym = ',isym
-! write (*,*) 'SamplingType = ', SamplingType
-! write (*,*) 'usehex = ', usehex
-! write (*,*) '========================'
+write (*,*) '========================'
+write (*,*) 'isym = ',isym
+write (*,*) 'SamplingType = ', SamplingType
+write (*,*) 'usehex = ', usehex
+write (*,*) 'SG%trigonal = ', SG%getSpaceGrouptrigonal()
+write (*,*) '========================'
 
 ! ---------- end of symmetry and crystallography section
 !=============================================
@@ -1535,12 +1536,12 @@ subroutine EBSDmaster_(self, EMsoft, progname, HDFnames, thickness)
   karray(1:3,ik) = ktmp%k(1:3)
   karray(4,ik) = ktmp%kn
   kij(1:3,ik) = (/ ktmp%i, ktmp%j, ktmp%hs /)
-   do ik=2,numk
-     ktmp => ktmp%next
-     karray(1:3,ik) = ktmp%k(1:3)
-     karray(4,ik) = ktmp%kn
-     kij(1:3,ik) = (/ ktmp%i, ktmp%j, ktmp%hs /)
-   end do
+  do ik=2,numk
+    ktmp => ktmp%next
+    karray(1:3,ik) = ktmp%k(1:3)
+    karray(4,ik) = ktmp%kn
+    kij(1:3,ik) = (/ ktmp%i, ktmp%j, ktmp%hs /)
+  end do
 ! and remove the linked list
   call kvec%Delete_kvectorlist()