pyscfad.pbc.dft.numint.KNumInt#

class pyscfad.pbc.dft.numint.KNumInt(kpts=array([[0., 0., 0.]]))[source]#

Methods

`block_loop`(cell, grids[, nao, deriv, kpts, ...])	Define this macro to loop over grids by blocks.
`eval_ao`(cell, coords[, kpts, deriv, ...])	Evaluate AO function value on the given grids.
`eval_mat`(cell, ao_kpts, weight, rho, vxc[, ...])
`eval_rho`(cell, ao_kpts, dm_kpts[, non0tab, ...])	Calculate the electron density for LDA functional, and the density derivatives for GGA and MGGA functionals.
`nr_rks`(cell, grids, xc_code, dms[, hermi, ...])	Calculate RKS XC functional and potential matrix on given meshgrids for a set of density matrices