qs_dftb_coulomb.F File Reference

#include "./base/base_uses.f90"

Go to the source code of this file.

Modules
module	qs_dftb_coulomb
	Calculation of Coulomb contributions in DFTB.

Functions/Subroutines
subroutine, public	qs_dftb_coulomb::build_dftb_coulomb (qs_env, ks_matrix, rho, mcharge, energy, calculate_forces, just_energy)
	...
real(dp) function, public	qs_dftb_coulomb::gamma_rab_sr (r, ga, gb, hb_para)
	Computes the short-range gamma parameter from exact Coulomb interaction of normalized exp(-a*r) charge distribution - 1/r.