pyscfad.dft.numint.NumInt#

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

Bases: NumInt

Methods

`eval_rho`(mol, ao, dm[, non0tab, xctype, ...])	Calculate the electron density for LDA functional, and the density derivatives for GGA and MGGA functionals.
`eval_xc`(xc_code, rho[, spin, relativity, ...])	Interface to call libxc library to evaluate XC functional, potential and functional derivatives.
`nr_nlc_vxc`(mol, grids, xc_code, dm[, ...])	Calculate NLC functional and potential matrix on given grids
`nr_rks`(mol, grids, xc_code, dms[, ...])	Calculate RKS XC functional and potential matrix on given meshgrids for a set of density matrices
`nr_uks`(mol, grids, xc_code, dms[, ...])	Calculate UKS XC functional and potential matrix on given meshgrids for a set of density matrices