Compute the density matrix from a Hamiltonian using the PM method.
| Type | Intent | Optional | Attributes | Name | ||
|---|---|---|---|---|---|---|
| type(Matrix_ps), | intent(in) | :: | Hamiltonian | The matrix to compute the corresponding density from. |
||
| type(Matrix_ps), | intent(in) | :: | InverseSquareRoot | The inverse square root of the overlap matrix. |
||
| integer, | intent(in) | :: | nel | The number of electrons. |
||
| type(Matrix_ps), | intent(inout) | :: | Density | The density matrix computed by this routine. |
||
| real(kind=NTREAL), | intent(out), | optional | :: | energy_value_out | The energy of the system (optional). |
|
| real(kind=NTREAL), | intent(out), | optional | :: | chemical_potential_out | The chemical potential (optional). |
|
| type(SolverParameters_t), | intent(in), | optional | :: | solver_parameters_in | Parameters for the solver (optional). |