pyscfad.gto.mole.Mole.intor#

Mole.intor(intor, comp=None, hermi=0, aosym='s1', out=None, shls_slice=None, grids=None)[source]#

Integral generator.

Args:
intorstr

Name of the 1e or 2e AO integrals. Ref to getints() for the complete list of available 1-electron integral names

Kwargs:
compint

Components of the integrals, e.g. int1e_ipovlp_sph has 3 components.

hermiint

Symmetry of the integrals

0 : no symmetry assumed (default)
1 : hermitian
2 : anti-hermitian
shls_slice4-element, 6-element or 8-element tuple

Label the start-stop shells for each index in the integral. For example, the 8-element tuple for the 2-electron integral tensor (ij|kl) = intor(‘int2e’) are specified as (ish_start, ish_end, jsh_start, jsh_end, ksh_start, ksh_end, lsh_start, lsh_end)

gridsndarray

Coordinates of grids for the int1e_grids integrals

Returns:

ndarray of 1-electron integrals, can be either 2-dim or 3-dim, depending on comp

Examples:

>>> mol.build(atom='H 0 0 0; H 0 0 1.1', basis='sto-3g')
>>> mol.intor('int1e_ipnuc_sph', comp=3) # <nabla i | V_nuc | j>
[[[ 0.          0.        ]
  [ 0.          0.        ]]
 [[ 0.          0.        ]
  [ 0.          0.        ]]
 [[ 0.10289944  0.48176097]
  [-0.48176097 -0.10289944]]]
>>> mol.intor('int1e_nuc_spinor')
[[-1.69771092+0.j  0.00000000+0.j -0.67146312+0.j  0.00000000+0.j]
 [ 0.00000000+0.j -1.69771092+0.j  0.00000000+0.j -0.67146312+0.j]
 [-0.67146312+0.j  0.00000000+0.j -1.69771092+0.j  0.00000000+0.j]
 [ 0.00000000+0.j -0.67146312+0.j  0.00000000+0.j -1.69771092+0.j]]