qs_force_types.F File Reference

#include "./base/base_uses.f90"

Go to the source code of this file.

Data Types
type	qs_force_types::qs_force_type

Modules
module	qs_force_types

Functions/Subroutines
subroutine, public	qs_force_types::allocate_qs_force (qs_force, natom_of_kind)
	Allocate a Quickstep force data structure.
subroutine, public	qs_force_types::deallocate_qs_force (qs_force)
	Deallocate a Quickstep force data structure.
subroutine, public	qs_force_types::zero_qs_force (qs_force)
	Initialize a Quickstep force data structure.
subroutine, public	qs_force_types::sum_qs_force (qs_force_out, qs_force_in)
	Sum up two qs_force entities qs_force_out = qs_force_out + qs_force_in.
subroutine, public	qs_force_types::replicate_qs_force (qs_force, para_env)
	Replicate and sum up the force.
subroutine, public	qs_force_types::add_qs_force (force, qs_force, forcetype, atomic_kind_set)
	Add force to a force_type variable.
subroutine, public	qs_force_types::put_qs_force (force, qs_force, forcetype, atomic_kind_set)
	Put force to a force_type variable.
subroutine, public	qs_force_types::get_qs_force (force, qs_force, forcetype, atomic_kind_set)
	Get force from a force_type variable.
subroutine, public	qs_force_types::total_qs_force (force, qs_force, atomic_kind_set)
	Get current total force.
subroutine, public	qs_force_types::write_forces_debug (qs_force, ikind, iatom, iunit)
	Write a Quickstep force data for 1 atom.