psiresp.constraint.ESPSurfaceConstraintMatrix
- pydantic model psiresp.constraint.ESPSurfaceConstraintMatrix[source]
Class used to iteratively solve the matrix of linear equations Ax=b for the charges. In this analogy, A is the coefficient matrix of summed inverse distances to each grid point, and charge constraints; b is the constant vector of summed potential at each grid point, and values of the charge constraints. We solve for x, the charges.
Users should not need to use this class directly.
- Fields
- Validators
_validate_matrix
»matrix
- field matrix: numpy.ndarray [Required]
- Validated by
_validate_matrix
- classmethod from_orientations(orientations=[], temperature=298.15)[source]
- Parameters
temperature (float) –
- get_hash()
- property coefficient_matrix
- property constant_vector
- property n_dim