Create a new guess at the Density Matrix after updating the geometry. Based on the purification algorithm in \cite niklasson2010trace .
| Type | Intent | Optional | Attributes | Name | ||
|---|---|---|---|---|---|---|
| type(Matrix_ps), | intent(in) | :: | PreviousDensity |
Previous density to extrapolate from. |
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| type(Matrix_ps), | intent(in) | :: | Overlap |
The overlap matrix of the new geometry. |
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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) | :: | NewDensity |
The extrapolated density. |
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| type(SolverParameters_t), | intent(in), | optional | :: | solver_parameters_in |
Parameters for the solver |