TwoElectronInt

class psi4.core.TwoElectronInt

Bases: psi4.core.TwoBodyAOInt

Computes two-electron repulsion integrals

Methods Summary

compute_shell(self, arg0, arg1, arg2, arg3)	Compute ERIs between 4 shells
shell_significant(self, arg0, arg1, arg2, arg3)	Determines if the P,Q,R,S shell combination is significant
update_density(self, arg0)	Update density matrix (c1 symmetry) for Density-matrix based integral screening

Methods Documentation

compute_shell(self: psi4.core.TwoElectronInt, arg0: int, arg1: int, arg2: int, arg3: int) → int

Compute ERIs between 4 shells

shell_significant(self: psi4.core.TwoElectronInt, arg0: int, arg1: int, arg2: int, arg3: int) → bool

Determines if the P,Q,R,S shell combination is significant

update_density(self: psi4.core.TwoBodyAOInt, arg0: List[psi4.core.Matrix]) → None

Update density matrix (c1 symmetry) for Density-matrix based integral screening