Source code for pynao.m_dm
from __future__ import print_function, division
#
[docs]def dm(ksnac2x, ksn2occ):
"""
Computes the density matrix
Args:
ksnar2x : eigenvectors
ksn2occ : occupations
Returns:
ksabc2dm :
"""
from numpy import einsum, zeros_like
ksnac2x_occ = einsum('ksnac,ksn->ksnac', ksnac2x, ksn2occ)
ksabc2dm = einsum('ksnac,ksnbc->ksabc', ksnac2x_occ, ksnac2x)
print(ksabc2dm.shape)
return ksabc2dm