ESPPropCalc

class psi4.core.ESPPropCalc

Bases: psi4.core.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)

Methods Documentation

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

Computes ESP on specified grid Nx3 (as SharedMatrix)

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

Computes ESP on specified grid Nx3 (as SharedMatrix)