Calculation of the local potential contribution of the nonadditive kinetic energy <a|V(local)|b> = <a|Sum e^a*rc**2|b> More...

Functions/Subroutines
subroutine, public	build_tnadd_mat (kg_env, matrix_p, force, virial, calculate_forces, use_virial, qs_kind_set, atomic_kind_set, particle_set, sab_orb, dbcsr_dist)
	...

Detailed Description

Calculation of the local potential contribution of the nonadditive kinetic energy <a|V(local)|b> = <a|Sum e^a*rc**2|b>

History

Function/Subroutine Documentation

subroutine, public kg_tnadd_mat::build_tnadd_mat	(	type(kg_environment_type), pointer	kg_env,
		type(dbcsr_p_type), dimension(:, :), pointer	matrix_p,
		type(qs_force_type), dimension(:), pointer	force,
		type(virial_type), pointer	virial,
		logical, intent(in)	calculate_forces,
		logical	use_virial,
		type(qs_kind_type), dimension(:), pointer	qs_kind_set,
		type(atomic_kind_type), dimension(:), pointer	atomic_kind_set,
		type(particle_type), dimension(:), pointer	particle_set,
		type(neighbor_list_set_p_type), dimension(:), pointer	sab_orb,
		type(dbcsr_distribution_type), pointer	dbcsr_dist
	)

...

Parameters

Definition at line 83 of file kg_tnadd_mat.F.

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