class for a tight binding More...

Detailed Description

class for a tight binding

Definition at line 158 of file dftb.F90.

Inheritance diagram for dftb_oct_m::dftb_t:

Private Member Functions
procedure	init_interaction => dftb_init_interaction

procedure	initial_conditions => dftb_initial_conditions

procedure	do_algorithmic_operation => dftb_do_algorithmic_operation

procedure	output_start => dftb_output_start

procedure	output_write => dftb_output_write

procedure	output_finish => dftb_output_finish

procedure	is_tolerance_reached => dftb_is_tolerance_reached

procedure	copy_quantities_to_interaction => dftb_copy_quantities_to_interaction

procedure	init_interaction_as_partner => dftb_init_interaction_as_partner

procedure	update_interactions_start => dftb_update_interactions_start

procedure	restart_write_data => dftb_restart_write_data

procedure	restart_read_data => dftb_restart_read_data

procedure	update_kinetic_energy => dftb_update_kinetic_energy

final	dftb_finalize

Private Attributes
integer	n_atom

real(real64), dimension(:,:), allocatable	coords

real(real64), dimension(:,:), allocatable	gradients

real(real64), dimension(:,:), allocatable	acc

real(real64), dimension(:,:), allocatable	tot_force

real(real64), dimension(:,:), allocatable	vel

real(real64), dimension(:,:), allocatable	prev_tot_force
	Used for the SCF convergence criterium. More...

integer, dimension(:), allocatable	species

integer	dynamics

real(real64), dimension(:), allocatable	mass

real(real64), dimension(:,:), allocatable	atom_charges
	shape is (n_atoms, n_spin) More...

character(len=label_len), dimension(:), allocatable	labels

real(real64), dimension(:,:,:), allocatable	prev_acc
	A storage of the prior times. More...

real(real64)	scc_tolerance

class(ions_t), pointer	ions => NULL()

type(c_ptr), dimension(2)	output_handle

type(ion_dynamics_t)	ions_dyn

class(lasers_t), pointer	lasers => null()

logical	laser_field

real(real64), dimension(3)	field

real(real64)	energy

type(tdftbplus)	dftbp

Additional Inherited Members
Public Attributes inherited from system_oct_m::system_t
type(iteration_counter_t), public	iteration

class(algorithm_t), pointer, public	algo => null()

integer, dimension(:), allocatable, public	supported_interactions

type(interaction_list_t), public	interactions
	List with all the interactions of this system. More...

type(mpi_grp_t), public	grp
	mpi group for this system More...

real(real64), public	kinetic_energy
	Energy not from interactions, like the kinetic energy. More...

real(real64), public	potential_energy
	Energy from the interactions with external systems. More...

real(real64), public	internal_energy
	Energy from the interactions with itself and for containers the kinetic energy of its constituents. More...

real(real64), public	total_energy
	Sum of internal, external, and self energy. More...

Public Attributes inherited from interaction_partner_oct_m::interaction_partner_t
type(namespace_t), public	namespace

integer, dimension(:), allocatable, public	supported_interactions_as_partner
	list of interactions, which support this interaction_partner_t as partner More...

type(quantity_t), dimension(max_quantities), public	quantities
	Array of all possible quantities. The elements of the array are accessed using the quantity`s identifiers. More...

Member Function/Subroutine Documentation

◆ init_interaction()

procedure dftb_oct_m::dftb_t::init_interaction

private

Definition at line 183 of file dftb.F90.

◆ initial_conditions()

procedure dftb_oct_m::dftb_t::initial_conditions

private

Definition at line 184 of file dftb.F90.

◆ do_algorithmic_operation()

procedure dftb_oct_m::dftb_t::do_algorithmic_operation

private

Definition at line 185 of file dftb.F90.

◆ output_start()

procedure dftb_oct_m::dftb_t::output_start

private

Definition at line 186 of file dftb.F90.

◆ output_write()

procedure dftb_oct_m::dftb_t::output_write

private

Definition at line 187 of file dftb.F90.

◆ output_finish()

procedure dftb_oct_m::dftb_t::output_finish

private

Definition at line 188 of file dftb.F90.

◆ is_tolerance_reached()

procedure dftb_oct_m::dftb_t::is_tolerance_reached

private

Definition at line 189 of file dftb.F90.

◆ copy_quantities_to_interaction()

procedure dftb_oct_m::dftb_t::copy_quantities_to_interaction

private

Definition at line 190 of file dftb.F90.

◆ init_interaction_as_partner()

procedure dftb_oct_m::dftb_t::init_interaction_as_partner

private

Definition at line 191 of file dftb.F90.

◆ update_interactions_start()

procedure dftb_oct_m::dftb_t::update_interactions_start

private

Definition at line 192 of file dftb.F90.

◆ restart_write_data()

procedure dftb_oct_m::dftb_t::restart_write_data

private

Definition at line 193 of file dftb.F90.

◆ restart_read_data()

procedure dftb_oct_m::dftb_t::restart_read_data

private

Definition at line 194 of file dftb.F90.

◆ update_kinetic_energy()

procedure dftb_oct_m::dftb_t::update_kinetic_energy

private

Definition at line 195 of file dftb.F90.

◆ dftb_finalize()

final dftb_oct_m::dftb_t::dftb_finalize

finalprivate

Definition at line 196 of file dftb.F90.

Member Data Documentation

◆ n_atom

integer dftb_oct_m::dftb_t::n_atom

private

Definition at line 159 of file dftb.F90.

◆ coords

real(real64), dimension(:,:), allocatable dftb_oct_m::dftb_t::coords

private

Definition at line 160 of file dftb.F90.

◆ gradients

real(real64), dimension(:,:), allocatable dftb_oct_m::dftb_t::gradients

private

Definition at line 160 of file dftb.F90.

◆ acc

real(real64), dimension(:,:), allocatable dftb_oct_m::dftb_t::acc

private

Definition at line 161 of file dftb.F90.

◆ tot_force

real(real64), dimension(:,:), allocatable dftb_oct_m::dftb_t::tot_force

private

Definition at line 162 of file dftb.F90.

◆ vel

real(real64), dimension(:,:), allocatable dftb_oct_m::dftb_t::vel

private

Definition at line 163 of file dftb.F90.

◆ prev_tot_force

real(real64), dimension(:,:), allocatable dftb_oct_m::dftb_t::prev_tot_force

private

Used for the SCF convergence criterium.

Definition at line 164 of file dftb.F90.

◆ species

integer, dimension(:), allocatable dftb_oct_m::dftb_t::species

private

Definition at line 165 of file dftb.F90.

◆ dynamics

integer dftb_oct_m::dftb_t::dynamics

private

Definition at line 166 of file dftb.F90.

◆ mass

real(real64), dimension(:), allocatable dftb_oct_m::dftb_t::mass

private

Definition at line 167 of file dftb.F90.

◆ atom_charges

real(real64), dimension(:,:), allocatable dftb_oct_m::dftb_t::atom_charges

private

shape is (n_atoms, n_spin)

Definition at line 168 of file dftb.F90.

◆ labels

character(len=label_len), dimension(:), allocatable dftb_oct_m::dftb_t::labels

private

Definition at line 169 of file dftb.F90.

◆ prev_acc

real(real64), dimension(:,:,:), allocatable dftb_oct_m::dftb_t::prev_acc

private

A storage of the prior times.

Definition at line 170 of file dftb.F90.

◆ scc_tolerance

real(real64) dftb_oct_m::dftb_t::scc_tolerance

private

Definition at line 171 of file dftb.F90.

◆ ions

class(ions_t), pointer dftb_oct_m::dftb_t::ions => NULL()

private

Definition at line 172 of file dftb.F90.

◆ output_handle

type(c_ptr), dimension(2) dftb_oct_m::dftb_t::output_handle

private

Definition at line 173 of file dftb.F90.

◆ ions_dyn

type(ion_dynamics_t) dftb_oct_m::dftb_t::ions_dyn

private

Definition at line 174 of file dftb.F90.

◆ lasers

class(lasers_t), pointer dftb_oct_m::dftb_t::lasers => null()

private

Definition at line 175 of file dftb.F90.

◆ laser_field

logical dftb_oct_m::dftb_t::laser_field

private

Definition at line 176 of file dftb.F90.

◆ field

real(real64), dimension(3) dftb_oct_m::dftb_t::field

private

Definition at line 177 of file dftb.F90.

◆ energy

real(real64) dftb_oct_m::dftb_t::energy

private

Definition at line 178 of file dftb.F90.

◆ dftbp

type(tdftbplus) dftb_oct_m::dftb_t::dftbp

private

Definition at line 180 of file dftb.F90.

The documentation for this interface was generated from the following file:

dftbplus/dftb.F90

Detailed Description

Private Member Functions

Private Attributes

Additional Inherited Members

Member Function/Subroutine Documentation

◆ init_interaction()

◆ initial_conditions()

◆ do_algorithmic_operation()

◆ output_start()

◆ output_write()

◆ output_finish()

◆ is_tolerance_reached()

◆ copy_quantities_to_interaction()

◆ init_interaction_as_partner()

◆ update_interactions_start()

◆ restart_write_data()

◆ restart_read_data()

◆ update_kinetic_energy()

◆ dftb_finalize()

Member Data Documentation

◆ n_atom

◆ coords

◆ gradients

◆ acc

◆ tot_force

◆ vel

◆ prev_tot_force

◆ species

◆ dynamics

◆ mass

◆ atom_charges

◆ labels

◆ prev_acc

◆ scc_tolerance

◆ ions

◆ output_handle

◆ ions_dyn

◆ lasers

◆ laser_field

◆ field

◆ energy

◆ dftbp