ESPPropCalc

class psi4.core.ESPPropCalc

Bases: Prop

ESPPropCalc gives access to routines calculating the ESP on a grid

Methods Summary

compute_esp_over_grid_in_memory(self, arg0)	Computes ESP on specified grid Nx3 (as SharedMatrix, in input units)
compute_field_over_grid_in_memory(self, arg0)	Computes field on specified grid Nx3 (as SharedMatrix, in input units)

Methods Documentation

compute_esp_over_grid_in_memory(self: psi4.core.ESPPropCalc, arg0: psi4.core.Matrix) → psi4.core.Vector

Computes ESP on specified grid Nx3 (as SharedMatrix, in input units)

compute_field_over_grid_in_memory(self: psi4.core.ESPPropCalc, arg0: psi4.core.Matrix) → psi4.core.Matrix

Computes field on specified grid Nx3 (as SharedMatrix, in input units)