xtb_coulomb.F File Reference

#include "./base/base_uses.f90"

Go to the source code of this file.

Modules
module	xtb_coulomb
	Calculation of Coulomb contributions in xTB.

Functions/Subroutines
subroutine, public	xtb_coulomb::build_xtb_coulomb (qs_env, ks_matrix, rho, charges, mcharge, energy, calculate_forces, just_energy)
	...
subroutine, public	xtb_coulomb::gamma_rab_sr (gmat, rab, nla, kappaa, etaa, nlb, kappab, etab, kg, rcut)
	Computes the short-range gamma parameter from Nataga-Mishimoto-Ohno-Klopman formula for xTB WARNING: The xTB function (gamma - 1/r) has still an l-dependent longrange (1/r^3) behaviour. We use a cutoff function to smoothly remove this part. However, this will change energies and effect final results.
subroutine, public	xtb_coulomb::dgamma_rab_sr (dgmat, rab, nla, kappaa, etaa, nlb, kappab, etab, kg, rcut)
	Computes the derivative of the short-range gamma parameter from Nataga-Mishimoto-Ohno-Klopman formula for xTB WARNING: The xTB function (gamma - 1/r) has still an l-dependent longrange (1/r^3) behaviour. We use a cutoff function to smoothly remove this part. However, this will change energies and effect final results.
subroutine, public	xtb_coulomb::xtb_dsint_list (qs_env, sap_int)
	...