matelem and richmol updates

Allow Richmol with non-integer spins

dipole.f90

@@ -803,12 +803,12 @@ subroutine dm_intensity(Jval,iverbose)
  !
  else
  !
- stop 'not tested'
+ !stop 'not tested'
  !
- write(my_fmt,'(A,i0,a)') "(i12,1x,f12.",ndecimals,",1x,i6,1x,f7.1,1x,a1,1x,a1,1x,a10,1x,i3,1x,i2,2f8.1)"
+ write(my_fmt,'(A,i0,a)') "(i7,1x,i12,1x,i1,1x,i2,1x,f12.",ndecimals,",1x,f7.1,1x,i6,1x,i4,1x,f7.1,1x,a1,1x,a10)"
  write(enunit,my_fmt) & 
- iroot,energyI-intensity%ZPE,nint(intensity%gns(isymI)*( 2.0_rk*jI + 1.0_rk )),jI,&
- pm,ef,statename,ivI,(ilambdaI),(sigmaI),(omegaI)
+ int(J_),ID_J,iparityI+1,1,energyI-intensity%ZPE,omegaI,&
+ ivI,(ilambdaI),sigmaI,pm,statename
  !
  endif
  !
@@ -1933,8 +1933,8 @@ subroutine do_LF_matrix_elements(iLF,iunit,jI,jF,icount)
  integer(ik),intent(in) :: iLF,iunit
  integer(ik),intent(out),optional :: icount
  !real(rk),intent(out) :: M(-jmax:jmax,-jmax:jmax,3)
- integer(ik) :: iomegaI_,iomegaF_,icount_,isigma
- real(rk) :: f3j, omegaI,omegaF,M_
+ integer(ik) :: imI_,imF_,icount_,isigma
+ real(rk) :: f3j, mI,mF,M_
  real(rk) :: f_t
  real(rk) :: t(3,-1:1)
  !
@@ -1962,34 +1962,33 @@ subroutine do_LF_matrix_elements(iLF,iunit,jI,jF,icount)
  !
  icount_ = 0
  !
- loop_F : do iomegaF_ = -nint(Jf), nint(Jf)
+ loop_F : do imF_ = -nint(Jf), nint(Jf)
  !
- omegaF = iomegaF_
- if (mod(nint(2.0_rk*omegaF+1.0_rk),2)==0 ) omegaF = iomegaF_+0.5_rk
+ mF = imF_
+ if (mod(nint(2.0_rk*jF+1.0_rk),2)==0 ) mF = imF_+0.5_rk
  !
- loop_I : do iomegaI_ = -nint(Ji), nint(Ji)
+ loop_I : do imI_ = -nint(Ji), nint(Ji)
  !
- omegaI = iomegaI_
+ mI = imI_
+ if (mod(nint(2.0_rk*jI+1.0_rk),2)==0 ) mI = imI_+0.5_rk
  !
- isigma = nint(omegaF - omegaI)
+ isigma = nint(mF - mI)
  !
  if (abs(isigma)>1) cycle
  !
- if (mod(nint(2.0_rk*iomegaI_+1.0_rk),2)==0 ) omegaI = iomegaI_+0.5_rk
- !
- f3j = three_j(jI, 1.0_rk, jF, omegaI, omegaF - omegaI, -omegaF)
+ f3j = three_j(jI, 1.0_rk, jF, mI, mF - mI, -mF)
  !
  f_t = 0
  !
  f_t = T(iLF,isigma)
  !
- !M_t(iomegaI_,iomegaF_,iLF) = f_t
+ !M_t(imI_,imF_,iLF) = f_t
  !
- M_ = (-1.0_rk)**(omegaI)*f_t*f3j*sqrt(( 2.0_rk*jI + 1.0_rk )*( 2.0_rk * jF + 1.0_rk ))
+ M_ = (-1.0_rk)**(imI_)*f_t*f3j*sqrt(( 2.0_rk*jI + 1.0_rk )*( 2.0_rk * jF + 1.0_rk ))
  !
  if (abs(M_)>small_) then 
  icount_ = icount_ + 1
- if (.not.present(icount)) write(iunit,"(2(i6,1x),e18.9)") iomegaI_,iomegaF_,M_ 
+ if (.not.present(icount)) write(iunit,"(2(i6,1x),e18.9)") imI_,imF_,M_ 
  endif
  !
  end do loop_I