overlap.py File Reference

This module implements the functions that calculates the overlap matrixes of atomic and molecular orbitals with different time steps. More...

Functions
def	overlap.AO_overlap
	Finds the keywords and their patterns and extracts the parameters. More...
def	overlap.MO_overlap
	Finds the keywords and their patterns and extracts the parameters. More...
def	overlap.overlap
	Finds the keywords and their patterns and extracts the parameters. More...
def	overlap.overlap_sd
def	overlap.overlap_sd_basis

Variables
	overlap.Norb = MO1.num_of_cols
	Compute the overlap of two determinants SD1 and SD2. More...
tuple	overlap.ovlp = CMATRIX(Norb, Norb)
list	overlap.det = []
list	overlap.row_i = []
tuple	overlap.OVLP = numpy.linalg.det(det)
tuple	overlap.n = len(sd_basis1)
	This function constructs an overlap matrix of different Slater determinants from two sets: sd_basis1 and sd_basis2, which can be the same, but may be different (e.g. More...
tuple	overlap.m = len(sd_basis2)

Detailed Description

This module implements the functions that calculates the overlap matrixes of atomic and molecular orbitals with different time steps.

This returns the overlap matrix of molecular orbitals like <MO(t)|MO(t+dt)>.