Commit fc35f9d7 authored by juan rodriguez-carvajal's avatar juan rodriguez-carvajal
Browse files

Few changes in magnetic structure factors.

parent c619a4da
Pipeline #13684 passed with stages
in 6 minutes and 45 seconds
......@@ -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(:)
......
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