pyscfad.pbc.dft.numint.NumInt#

class pyscfad.pbc.dft.numint.NumInt[source]#

Bases: NumInt

Methods

`block_loop`(cell, grids[, nao, deriv, kpt, ...])	Define this macro to loop over grids by blocks.
`eval_ao`(cell, coords[, kpt, deriv, ...])	Evaluate AO function value on the given grids.
`eval_mat`(cell, ao, weight, rho, vxc[, ...])
`nr_rks`(cell, grids, xc_code, dms[, hermi, ...])	Calculate RKS XC functional and potential matrix on given meshgrids for a set of density matrices