ExternalPotential

class psi4.core.ExternalPotential

Bases: pybind11_object

Stores external potential field, computes external potential matrix

Methods Summary

addBasis(basis, coefs)	Add a basis of S Gaussian functions with charge coefficients.
addCharge(self, Q, x, y, z)	Add a charge Q at (x,y,z)
addGaussian(self, basis, coefs)	Add a basis of S Gaussian functions with charge coefficients
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
getGaussians(self)	Get the vector of tuples for diffuse charges, each being a paired basis set of S Gaussian functions and a vector of charge coefficients
getMatrix(self)	Get the vector one-electron potential matrix
gradient_on_charges(self)	Get the gradient on the embedded charges
gradients_on_gaussians(self)	Get the gradients on the embedded diffuse charge densities
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(basis, coefs)

Add a basis of S Gaussian functions with charge coefficients.

Deprecated since version 1.11: Use psi4.core.ExternalPotential.addGaussian() instead.

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

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

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

Add a basis of S Gaussian functions with charge coefficients

appendCharges(self: psi4.core.ExternalPotential, arg0: collections.abc.Sequence[tuple[SupportsFloat | SupportsIndex, SupportsFloat | SupportsIndex, SupportsFloat | SupportsIndex, SupportsFloat | SupportsIndex]]) → 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

getGaussians(self: psi4.core.ExternalPotential) → list[tuple[psi4.core.BasisSet, psi4.core.Vector]]

Get the vector of tuples for diffuse charges, each being a paired basis set of S Gaussian functions and a vector of charge coefficients

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

Get the vector one-electron potential matrix

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

Get the gradient on the embedded charges

gradients_on_gaussians(self: psi4.core.ExternalPotential) → list[psi4.core.Matrix]

Get the gradients on the embedded diffuse charge densities

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