ExternalPotential

class psi4.core.ExternalPotential

Bases: pybind11_object

Stores external potential field, computes external potential matrix

Methods Summary

addBasis(self, basis, coefs)	Add a basis of S auxiliary functions with DF coefficients
addCharge(self, Z, x, y, z)	Add a charge Z at (x,y,z)
appendCharges(self, arg0)	Append a vector of charge tuples to a current ExternalPotential
clear(self)	Reset the field to zero (eliminates all entries)
computeExternExternInteraction(self, arg0)	Compute the interaction between this potential and other external potential
computeNuclearEnergy(self, arg0)	Compute the contribution to the nuclear repulsion energy for the given molecule
computePotentialGradients(self, basis, D)	Compute the gradients due to the external potential in the given basis set for the given density matrix
computePotentialMatrix(self, basis)	Compute the external potential matrix in the given basis set
getCharges(self)	Get the vector of charge tuples
gradient_on_charges(self)	Get the gradient on the embedded charges
print_out(self)	Print object summary to the outfile
setMatrix(self, V)	Add a one-electron potential matrix
setName(self, arg0)	Sets the name

Methods Documentation

addBasis(self: psi4.core.ExternalPotential, basis: psi4.core.BasisSet, coefs: psi4.core.Vector) → None

Add a basis of S auxiliary functions with DF coefficients

addCharge(self: psi4.core.ExternalPotential, Z: SupportsFloat, x: SupportsFloat, y: SupportsFloat, z: SupportsFloat) → None

Add a charge Z at (x,y,z)

appendCharges(self: psi4.core.ExternalPotential, arg0: collections.abc.Sequence[tuple[SupportsFloat, SupportsFloat, SupportsFloat, SupportsFloat]]) → None

Append a vector of charge tuples to a current ExternalPotential

clear(self: psi4.core.ExternalPotential) → None

Reset the field to zero (eliminates all entries)

computeExternExternInteraction(self: psi4.core.ExternalPotential, arg0: psi4.core.ExternalPotential) → float

Compute the interaction between this potential and other external potential

computeNuclearEnergy(self: psi4.core.ExternalPotential, arg0: psi4.core.Molecule) → float

Compute the contribution to the nuclear repulsion energy for the given molecule

computePotentialGradients(self: psi4.core.ExternalPotential, basis: psi4.core.BasisSet, D: psi4.core.Matrix) → psi4.core.Matrix

Compute the gradients due to the external potential in the given basis set for the given density matrix

computePotentialMatrix(self: psi4.core.ExternalPotential, basis: psi4.core.BasisSet) → psi4.core.Matrix

Compute the external potential matrix in the given basis set

getCharges(self: psi4.core.ExternalPotential) → list[tuple[float, float, float, float]]

Get the vector of charge tuples

gradient_on_charges(self: psi4.core.ExternalPotential) → psi4.core.Matrix

Get the gradient on the embedded charges

print_out(self: psi4.core.ExternalPotential) → None

Print object summary to the outfile

setMatrix(self: psi4.core.ExternalPotential, V: psi4.core.Matrix) → None

Add a one-electron potential matrix

setName(self: psi4.core.ExternalPotential, arg0: str) → None

Sets the name