tbpedersen
commented
5 years ago I think it makes sense to have both options.
On Oct 2, 2019 13:41, Øyvind Sigmundson Schøyen notifications@github.com wrote:
As of now the compute_one_body_density_matrix functions return the one-body density matrix as the matrix elements of a pair of creation and annihilation operators. A perhaps more "correct" one-body density matrix is achieved by the indefinite inner product as defined by Thomas & Simenhttps://aip.scitation.org/doi/full/10.1063/1.5085390 where we force the one-body density matrix to be symmetric/Hermitian.
We can achieve this by:
rho_qp = compute_one_body_density_matrix() rho_sym = 0.5 * (rho_qp + rho_qp.conj().T)
The question is thus: should we implement this as the default solution when callers request the one-body density matrix from the CC-classes? Alternatively a parameter can be added to allow for toggling between both methods.
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Schoyen
As of now the
compute_one_body_density_matrixfunctions return the one-body density matrix as the matrix elements of a pair of creation and annihilation operators. A perhaps more "correct" one-body density matrix is achieved by the indefinite inner product as defined by Thomas & Simen where we force the one-body density matrix to be symmetric/Hermitian.We can achieve this by:
The question is thus: should we implement this as the default solution when callers request the one-body density matrix from the CC-classes? Alternatively a parameter can be added to allow for toggling between both methods.