Deriv

class psi4.core.Deriv

Bases: pybind11_object

Computes gradients of wavefunctions

Methods Summary

compute(self, deriv_calc_type)	Compute the gradient
compute_df(self, arg0, arg1)	Compute the density-fitted gradient
set_deriv_density_backtransformed(self[, val])	Is the deriv_density already backtransformed? Default is False
set_ignore_reference(self[, val])	Ignore reference contributions to the gradient? Default is False
set_tpdm_presorted(self[, val])	Is the TPDM already presorted? Default is False

Methods Documentation

compute(self: psi4.core.Deriv, deriv_calc_type: psi4.core.DerivCalcType = <DerivCalcType.Default: 0>) → psi4.core.Matrix

Compute the gradient

compute_df(self: psi4.core.Deriv, arg0: str, arg1: str) → psi4.core.Matrix

Compute the density-fitted gradient

set_deriv_density_backtransformed(self: psi4.core.Deriv, val: bool = False) → None

Is the deriv_density already backtransformed? Default is False

set_ignore_reference(self: psi4.core.Deriv, val: bool = False) → None

Ignore reference contributions to the gradient? Default is False

set_tpdm_presorted(self: psi4.core.Deriv, val: bool = False) → None

Is the TPDM already presorted? Default is False