qs_dftb_matrices.F File Reference

#include "./base/base_uses.f90"

Go to the source code of this file.

Modules
module	qs_dftb_matrices
	Calculation of Overlap and Hamiltonian matrices in DFTB.

Functions/Subroutines
subroutine, public	qs_dftb_matrices::build_dftb_matrices (qs_env, para_env, calculate_forces)
	... More...
subroutine, public	qs_dftb_matrices::build_dftb_ks_matrix (qs_env, calculate_forces, just_energy)
	... More...
subroutine, public	qs_dftb_matrices::build_dftb_overlap (qs_env, nderivative, matrix_s)
	... More...

Variables
integer, dimension(16), parameter	qs_dftb_matrices::orbptr = (/0, 1, 1, 1, 2, 2, 2, 2, 2, 3, 3, 3, 3, 3, 3, 3/)