ExternalPotential

class psi4.core.ExternalPotential

Bases: object

Stores external potential field, computes external potential matrix

Methods Summary

addBasis((self: psi4.core.ExternalPotential, …) Add a basis of S auxiliary functions iwth Df coefficients
addCharge(…) Add a charge Z at (x,y,z)
clear(…) Reset the field to zero (eliminates all entries)
computePotentialMatrix(…) Compute the external potential matrix in the given basis set
print_out(…) Print python print helper to the outfile
setName((self: psi4.core.ExternalPotential, …) 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 iwth Df coefficients

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

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

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

Reset the field to zero (eliminates all entries)

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

Compute the external potential matrix in the given basis set

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

Print python print helper to the outfile

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

Sets the name

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

Add a basis of S auxiliary functions iwth Df coefficients

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

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

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

Reset the field to zero (eliminates all entries)

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

Compute the external potential matrix in the given basis set

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

Print python print helper to the outfile

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

Sets the name