Deriv

class psi4.core.Deriv

Bases: pybind11_builtins.pybind11_object

Computes gradients of wavefunctions

Methods Summary

compute(self) Compute the 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) → psi4.core.Matrix

Compute the 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

compute(self: psi4.core.Deriv) → psi4.core.Matrix

Compute the 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