Few changes in magnetic structure factors.

Program_Examples/StructureFactors/mfe_msfac.cfl

@@ -3,14 +3,14 @@ Title  NiFePO5
 Cell   7.1882   6.3924   7.4847  90.000  90.000  90.000
 !     Space Group
 SHUB  Pnm'a'
-!                x        y       z     B    occ  Spin Charge
+!                  x        y       z     B    occ  Spin Charge
 Atom  Ni  MNI2  0.0000   0.0000  0.0000  0.74  0.5   2.0   2.0  Moment: 0.00 0.0 2.3
 Atom  Fe  MFE3  0.1443   0.2500  0.7074  0.63  0.5   5.0   3.0  Moment: 0.00 0.0 4.3
-Atom  P   P   0.3718   0.2500  0.1424  0.79  0.5   0.0   5.0
-Atom  O1  O   0.3988   0.2500  0.64585 0.71  0.5   0.0  -2.0
-Atom  O2  O   0.19415  0.2500  0.0253  0.70  0.5   0.0  -2.0
-Atom  O3  O   0.0437   0.2500  0.4728  0.83  0.5   0.0  -2.0
-Atom  O4  O   0.3678   0.0566  0.2633  0.77  1.0   0.0  -2.0
+Atom  P   P     0.3718   0.2500  0.1424  0.79  0.5   0.0   5.0
+Atom  O1  O     0.3988   0.2500  0.64585 0.71  0.5   0.0  -2.0
+Atom  O2  O     0.19415  0.2500  0.0253  0.70  0.5   0.0  -2.0
+Atom  O3  O     0.0437   0.2500  0.4728  0.83  0.5   0.0  -2.0
+Atom  O4  O     0.3678   0.0566  0.2633  0.77  1.0   0.0  -2.0
 
 
 !! UVWX   u v w x    (four real values defining the resolution of the instrument TCH Pseudo-Voigt)

Src/CFML_Structure_Factors.f90

@@ -682,7 +682,7 @@
       real(kind=cp), dimension(6)              :: betas
       Real(Kind=Cp), Dimension(3,3)            :: sm,SMcos,SMsin
       complex(kind=cp),dimension(3)            :: Mc
-      logical                                  :: mag,nuc,mag_only
+      logical                                  :: mag,nuc,mag_only,magAtm
       character(len=1)                         :: tw
       real(kind=cp) :: ffr, ffi, ffx, cosr, sinr, scosr, ssinr, temp,snexi !,x1, yy, z
       real(kind=cp) :: x, arg, arg2, exparg,ssnn
@@ -717,6 +717,8 @@
       !---------------------------
         xi=Atm%atom(i)%x
         betas=Atm%atom(i)%U
+        magAtm=.false.
+        if(Atm%atom(i)%ind(2) > 0) magAtm=.true.
         !Modify the first atom position according to the interpretation of domains with translations
         if(present(tdom)) xi(1:3) = matmul(real(mdom),xi(1:3))+tdom(1:3)
         temp=EXP(-Atm%atom(i)%Biso*ssnn)   !exp{-Bi (sintheta/Lambda)^2}
@@ -729,8 +731,8 @@
            ffi=0.0
         end if
         ffx=0.0
-
-        IF(mag) Then
+        snexi=0.0
+        IF(mag .and. magAtm) Then
           ni=Atm%atom(i)%ind(2)
           ffx=Scf%Mcoef(ni)%SctM(7)
           DO ii=1,5,2
@@ -763,7 +765,7 @@
           IF(Grp%centred /= 2) then
            ssinr=ssinr+sinr          !FRS= SIG fr(j,s)sin{2pi(hT Rs rj+ts)}*Ta(s)
           END IF
-          IF(mag) Then
+          IF(mag .and. magAtm) Then
             SMcos(:,:)=SMcos(:,:)+cosr*Grp%MSymop(ir)%Rot(:,:)
             SMsin(:,:)=SMsin(:,:)+sinr*Grp%MSymop(ir)%Rot(:,:)
           END IF
@@ -787,7 +789,7 @@
            END IF
         end if
         !Magnetic structure factor components
-        IF(mag) Then
+        IF(mag .and. magAtm) Then
            ar = matmul(SMcos,Atm%atom(i)%M_xyz(:)/side)*side  !The introduction of Cell%cell
            br = matmul(SMsin,Atm%atom(i)%M_xyz(:)/side)*side  !of using non conventional settings for
            aa(:)= aa(:) + snexi*ar(:)