pyscfad.xtb.kxtb

XTB with k-point sampling

Classes

GFN1KXTB(cell[, param, kpts])	GFN1-XTB with k-point sampling
KXTB(cell[, param, kpts])	Base class for XTB methods with k-point sampling.

Functions

EHT_PI_GFN1(cell, param[, atomic_radii, Ls])
energy_nuc_GFN1(cell, param)
gamma_GFN1(cell, param, ewald_alpha[, ...])
mulliken_charge(cell, param, s1e, dm)