Compute the density matrix from a Hamiltonian using the HPCP method. Based on the algorithm presented in \cite truflandier2016communication.
| Type | Intent | Optional | Attributes | Name | ||
|---|---|---|---|---|---|---|
| type(Matrix_ps), | intent(in) | :: | H |
The matrix to compute the corresponding density from. |
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| type(Matrix_ps), | intent(in) | :: | ISQ |
The inverse square root of the overlap matrix. |
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| real(kind=NTREAL), | intent(in) | :: | trace |
The trace of the density matrix (usually the number of electrons) |
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| type(Matrix_ps), | intent(inout) | :: | K |
The density matrix computed by this routine. |
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| real(kind=NTREAL), | intent(out), | optional | :: | energy_value_out |
The energy of the system (optional). |
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| real(kind=NTREAL), | intent(out), | optional | :: | chemical_potential_out |
The chemical potential (optional). |
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| type(SolverParameters_t), | intent(in), | optional | :: | solver_parameters_in |
Parameters for the solver (optional). |