pyscfad.ml.gto.mole_pad.MolePad.intor#

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

Integral generator.

Parameters:

intor_name (str) – Name of the integral.
comp (int | None) – Components of the integrals, e.g. int1e_ovlp_dr10 has 3 components.
hermi (int) – Hermitian symmetry of 1e integrals, can be 0 (no symmetry), 1 (hermitian), and 2 (anti-hermitian).
aosym (str) – Permutation symmetry of 2e integrals, can be s1, s2, s4, and s8.
out (Array | None) – Unused.
shls_slice (tuple[int, ...] | None) – Label the start-stop shells for each index in the integral. For example, the 8-element tuple for the 2e integral tensor (ij|kl) = intor('int2e') are specified as (i0, i1, j0, j1, k0, k1, l0, l1).
grids (Array | None) – Unused.

Returns:

Computed integral as an array.

Return type:

Array