xtb_potentials.F File Reference

#include "./base/base_uses.f90"

Go to the source code of this file.

Data Types
type	xtb_potentials::neighbor_atoms_type

Modules
module	xtb_potentials
	xTB (repulsive) pair potentials Reference: Stefan Grimme, Christoph Bannwarth, Philip Shushkov JCTC 13, 1989-2009, (2017) DOI: 10.1021/acs.jctc.7b00118

Functions/Subroutines
subroutine, public	xtb_potentials::repulsive_potential (qs_env, erep, kf, enscale, calculate_forces)
	...
subroutine, public	xtb_potentials::srb_potential (qs_env, esrb, calculate_forces, xtb_control, cnumbers, dcnum)
	...
subroutine, public	xtb_potentials::xtb_pp_radius (qs_kind_set, ppradius, eps_pair, kfparam)
	...
subroutine, public	xtb_potentials::xb_interaction (qs_env, exb, calculate_forces)
	...
subroutine, public	xtb_potentials::nonbonded_correction (enonbonded, force, qs_env, xtb_control, sab_xtb_nonbond, atomic_kind_set, calculate_forces, use_virial, virial, atprop, atom_of_kind)
	Computes a correction for nonbonded interactions based on a generic potential.