circuit_knitting_toolbox.utils.integral_driver.IntegralDriver

class IntegralDriver(hcore, mo_coeff, eri, num_alpha, num_beta, nuclear_repulsion_energy)

IntegralDriver.

Entanglement forging driver.

Parameters:

• hcore (NDArray[Shape[N, N], float64]) – hcore integral

• mo_coeff (NDArray[Shape[N, N], float64]) – MO coefficients

• eri (NDArray[Shape[N, N, N, N], float64]) – eri integral

• num_alpha (int) – number of alpha electrons

• num_beta (int) – number of beta electrons

• nuclear_repulsion_energy (float) – nuclear repulsion energy

__init__(hcore, mo_coeff, eri, num_alpha, num_beta, nuclear_repulsion_energy)

Entanglement forging driver.

Parameters:

• hcore (NDArray[Shape[N, N], float64]) – hcore integral

• mo_coeff (NDArray[Shape[N, N], float64]) – MO coefficients

• eri (NDArray[Shape[N, N, N, N], float64]) – eri integral

• num_alpha (int) – number of alpha electrons

• num_beta (int) – number of beta electrons

• nuclear_repulsion_energy (float) – nuclear repulsion energy

Methods

__init__(hcore, mo_coeff, eri, num_alpha, ...)	Entanglement forging driver.
run()	Return ElectronicStructureDriverResult constructed from input data.