2.7. List of Supported One- and Two-Electron Integrals

Note

Attribute names in the IOData container are unique and cannot be repeated. The object labels, on the other hand, are for book-keeping only and are assigned according to their specific type (thus, they can be repeated)

2.7.1. One-electron integrals

Object	attribute name in IOData	object type	label
kinetic energy integrals	kin	DenseTwoIndex	kin
nuclear attraction integrals	ne	DenseTwoIndex	ne
nuclear repulsion integrals	nn	float	nn
pVp integrals	pVp	DenseTwoIndex	pVp
Douglas-Kroll-Hess transformed ints - 2nd order	dkh	DenseTwoIndex	dkh
electric dipole ints - \(\mu_x\) - \(\mu_y\) - \(\mu_z\)	mux muy muz	DenseTwoIndex	mux muy muz
electric qudrupole integrals - \(\mu_x\) - \(\mu_y\) - \(\mu_z\) - \(\mu_{xx}\) - \(\mu_{xy}\) - \(\mu_{xz}\) - \(\mu_{yy}\) - \(\mu_{yz}\) - \(\mu_{zz}\)	mux mux muy muz muxx muxy muxz muyy muyz muzz	DenseTwoIndex	mux mux muy muz muxx muxy muxz muyy muyz muzz
Hubbard hopping term	t	DenseTwoIndex	kin

2.7.2. Two-electron integrals

Object	attribute name in IOData	object type	label
electron repulsion integrals	eri	DenseFourIndex	eri
		CholeskyIndex	cd-eri
Hubbard on-site repulsion term	u	DenseFourIndex	eri