Commit 47ef2866 authored by Henning Janssen's avatar Henning Janssen

Add some debug output

parent 3df8836a
......@@ -180,7 +180,7 @@ MODULE m_greensfTorgue
INTEGER :: lh,mems,mem,mh,m,mp,iz,ipm,lamda,jr,alpha
COMPLEX :: phaseFactor
REAL :: realIntegral, imagIntegral
COMPLEX :: sigma(2,2,3),chi(2,2),torgue_cmplx(3),g_Spin(2,2)
COMPLEX :: sigma(2,2,3),chi(2,2),torgue_cmplx(3,2),g_Spin(2,2)
CHARACTER(LEN=20) :: attributes(5)
COMPLEX, ALLOCATABLE :: g_ii(:,:),g_iiSpin(:,:,:,:)
......@@ -242,7 +242,7 @@ MODULE m_greensfTorgue
ENDDO
CALL intgr3(REAL(g_ii(:,iz)*vso(:,lh)),atoms%rmsh(:,atomType),atoms%dx(atomType),atoms%jri(atomType),realIntegral)
CALL intgr3(AIMAG(g_ii(:,iz)*vso(:,lh)),atoms%rmsh(:,atomType),atoms%dx(atomType),atoms%jri(atomType),imagIntegral)
torgue_cmplx(alpha) = torgue_cmplx(alpha) - 1/(2*ImagUnit*pi_const) * (-1)**(ipm-1) * (realIntegral+ImagUnit*imagIntegral) &
torgue_cmplx(alpha,ipm) = torgue_cmplx(alpha,ipm) - 1/(2*ImagUnit*pi_const) * (-1)**(ipm-1) * (realIntegral+ImagUnit*imagIntegral) &
* MERGE(phaseFactor*greensFunction(i_gf)%contour%de(iz),conjg(phaseFactor*greensFunction(i_gf)%contour%de(iz)),ipm.EQ.1)
ENDDO
ENDDO
......@@ -253,7 +253,9 @@ MODULE m_greensfTorgue
ENDDO
ENDDO
torgue = REAL(torgue_cmplx)
WRITE(*,*) torgue_cmplx(:,1) * hartree_to_ev_const * 1000
WRITE(*,*) torgue_cmplx(:,2) * hartree_to_ev_const * 1000
torgue = REAL(torgue_cmplx(:,1)+torgue_cmplx(:,2))
CALL timestop("Green's Function SOTorgue: Integration")
WRITE(oUnit,'(A,I4,A,3f14.8,A)') ' atom: ', atomType, ' torgue: ', torgue * hartree_to_ev_const * 1000, ' meV'
......
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