LS_THC_Computer¶

class psi4.core.LS_THC_Computer¶

Bases: pybind11_object

Computer class for grid-based tensor hypercontraction (THC) of two-electron integrals (Parrish 2012)

Methods Summary

`compute_thc_factorization`(self)	Compute the THC (x1, x2, Z, x3, x4) factors through grid based LS-THC
`get_Z`(self)	Returns Z factor from LS-THC factorization
`get_x1`(self)	Returns x1 factor from LS-THC factorization
`get_x2`(self)	Returns x2 factor from LS-THC factorization
`get_x3`(self)	Returns x3 factor from LS-THC factorization
`get_x4`(self)	Returns x4 factor from LS-THC factorization

Methods Documentation

compute_thc_factorization(self: psi4.core.LS_THC_Computer) → None¶: Compute the THC (x1, x2, Z, x3, x4) factors through grid based LS-THC

get_Z(self: psi4.core.LS_THC_Computer) → psi4.core.Matrix¶: Returns Z factor from LS-THC factorization

get_x1(self: psi4.core.LS_THC_Computer) → psi4.core.Matrix¶: Returns x1 factor from LS-THC factorization

get_x2(self: psi4.core.LS_THC_Computer) → psi4.core.Matrix¶: Returns x2 factor from LS-THC factorization

get_x3(self: psi4.core.LS_THC_Computer) → psi4.core.Matrix¶: Returns x3 factor from LS-THC factorization

get_x4(self: psi4.core.LS_THC_Computer) → psi4.core.Matrix¶: Returns x4 factor from LS-THC factorization