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qp2/src/nuclei/inertia.irp.f

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2019-01-25 11:39:31 +01:00
BEGIN_PROVIDER [ double precision, inertia_tensor, (3,3) ]
implicit none
BEGIN_DOC
! Inertia tensor
END_DOC
integer :: i,j,k
inertia_tensor = 0.d0
do k=1,nucl_num
inertia_tensor(1,1) += element_mass(int(nucl_charge(k))) * ((nucl_coord(k,2)-center_of_mass(2))**2 + (nucl_coord(k,3)-center_of_mass(3))**2)
inertia_tensor(2,2) += element_mass(int(nucl_charge(k))) * ((nucl_coord(k,1)-center_of_mass(1))**2 + (nucl_coord(k,3)-center_of_mass(3))**2)
inertia_tensor(3,3) += element_mass(int(nucl_charge(k))) * ((nucl_coord(k,1)-center_of_mass(1))**2 + (nucl_coord(k,2)-center_of_mass(2))**2)
inertia_tensor(1,2) -= element_mass(int(nucl_charge(k))) * ((nucl_coord(k,1)-center_of_mass(1)) * (nucl_coord(k,2)-center_of_mass(2)) )
inertia_tensor(1,3) -= element_mass(int(nucl_charge(k))) * ((nucl_coord(k,1)-center_of_mass(1)) * (nucl_coord(k,3)-center_of_mass(3)) )
inertia_tensor(2,3) -= element_mass(int(nucl_charge(k))) * ((nucl_coord(k,2)-center_of_mass(2)) * (nucl_coord(k,3)-center_of_mass(3)) )
enddo
inertia_tensor(2,1) = inertia_tensor(1,2)
inertia_tensor(3,1) = inertia_tensor(1,3)
inertia_tensor(3,2) = inertia_tensor(2,3)
END_PROVIDER
BEGIN_PROVIDER [ double precision, inertia_tensor_eigenvectors, (3,3) ]
&BEGIN_PROVIDER [ double precision, inertia_tensor_eigenvalues , (3) ]
implicit none
BEGIN_DOC
! Eigenvectors/eigenvalues of the inertia_tensor. Used to find normal orientation.
END_DOC
integer :: k
call lapack_diagd(inertia_tensor_eigenvalues,inertia_tensor_eigenvectors,-inertia_tensor,3,3)
inertia_tensor_eigenvalues = -inertia_tensor_eigenvalues
print *, 'Rotational constants (GHZ):'
print *, (1805.65468542d0/(inertia_tensor_eigenvalues(k)+1.d-32), k=1,3)
END_PROVIDER