xtb_matrices.F File Reference

#include "./base/base_uses.f90"

Go to the source code of this file.

Data Types
type	xtb_matrices::neighbor_atoms_type

Modules
module	xtb_matrices
	Calculation of Overlap and Hamiltonian matrices in xTB Reference: Stefan Grimme, Christoph Bannwarth, Philip Shushkov JCTC 13, 1989-2009, (2017) DOI: 10.1021/acs.jctc.7b00118.

Functions/Subroutines
subroutine, public	xtb_matrices::build_xtb_matrices (qs_env, para_env, calculate_forces)
	... More...
subroutine, public	xtb_matrices::xtb_hab_force (qs_env, p_matrix)
	... More...
subroutine, public	xtb_matrices::build_xtb_ks_matrix (qs_env, calculate_forces, just_energy, ext_ks_matrix)
	... More...