dftb.F90 File Reference

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Modules
module	dftb_oct_m

Data Types
interface	dftb_oct_m::dftb_t
	class for a tight binding More...

Functions/Subroutines
class(dftb_t) function, pointer	dftb_oct_m::dftb_constructor (namespace)
	The factory routine (or constructor) allocates a pointer of the corresponding type and then calls the init routine which is a type-bound procedure of the corresponding type. With this design, also derived classes can use the init routine of the parent class. More...
subroutine, public	dftb_oct_m::dftb_init (this, namespace)
	The init routine is a module level procedure This has the advantage that different classes can have different signatures for the initialization routines because they are not type-bound and thus also not inherited. More...
subroutine	dftb_oct_m::dftb_init_interaction (this, interaction)
subroutine	dftb_oct_m::dftb_initialize (this)
logical function	dftb_oct_m::dftb_do_algorithmic_operation (this, operation, updated_quantities)
logical function	dftb_oct_m::dftb_is_tolerance_reached (this, tol)
subroutine	dftb_oct_m::dftb_output_start (this)
subroutine	dftb_oct_m::dftb_output_finish (this)
subroutine	dftb_oct_m::dftb_output_write (this)
subroutine	dftb_oct_m::dftb_init_interaction_as_partner (partner, interaction)
subroutine	dftb_oct_m::dftb_copy_quantities_to_interaction (partner, interaction)
subroutine	dftb_oct_m::dftb_update_interactions_start (this)
subroutine	dftb_oct_m::dftb_update_kinetic_energy (this)
subroutine	dftb_oct_m::dftb_restart_write_data (this)
logical function	dftb_oct_m::dftb_restart_read_data (this)
subroutine	dftb_oct_m::dftb_finalize (this)

Variables
integer, parameter	dftb_oct_m::output_coordinates = 1
integer, parameter	dftb_oct_m::output_forces = 2
integer, parameter	dftb_oct_m::ehrenfest = 1
	Parameters. More...
integer, parameter	dftb_oct_m::bo = 2