gem.fragment.Fragment
- class gem.fragment.Fragment(nimp: int, nbath: int, eloc: ndarray, Utensor: ndarray, solver, Lambda=None, R=None, Lambda_c=None, D=None, verbose=0)[source]
Class for the embedded correlated space.
It contains the matrices parameterizing the self-energy ( R and Lambda ) and the hybridization ( D and Lambda_c ), as well as the local Hamiltonian parameters.
It takes care of solving the correlated embedding problem and updating the self-energy and hybridization parameters.
Methods
compute_Z([mu, z0, h])Compute the quasiparticle weight Z from the self-energy parameters in the local case.
Compute the energy contributions of the fragment using the density matrix and the Hamiltonian parameters.
Impose orbital symmetry on the self-energy and hybridization parameters by averaging over orbital components.
Impose spin SU(2) symmetry on the self-energy and hybridization parameters by averaging over spin components.
solve_impurity(mu[, T, num_eig, spin_pen])Solve embedding problem using the solver from Fragment
update_hybridization([T, move_pen])This function update the hybridization parameters Lambda_c and D
update_self_energy([T, move_pen])This function update the self-energy parameters Lambda and R
Methods
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Initialize the Fragment class with the given parameters. |
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Compute the quasiparticle weight Z from the self-energy parameters in the local case. |
Compute the energy contributions of the fragment using the density matrix and the Hamiltonian parameters. |
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Impose orbital symmetry on the self-energy and hybridization parameters by averaging over orbital components. |
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Impose spin SU(2) symmetry on the self-energy and hybridization parameters by averaging over spin components. |
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Solve embedding problem using the solver from Fragment |
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This function update the hybridization parameters Lambda_c and D |
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This function update the self-energy parameters Lambda and R |