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dftb_oct_m Module Reference

Data Types

interface  dftb_t
 class for a tight binding More...
 

Functions/Subroutines

class(dftb_t) function, pointer 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_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_init_interaction (this, interaction)
 
subroutine dftb_initial_conditions (this)
 
logical function dftb_do_algorithmic_operation (this, operation, updated_quantities)
 
logical function dftb_is_tolerance_reached (this, tol)
 
subroutine dftb_output_start (this)
 
subroutine dftb_output_finish (this)
 
subroutine dftb_output_write (this)
 
subroutine dftb_init_interaction_as_partner (partner, interaction)
 
subroutine dftb_copy_quantities_to_interaction (partner, interaction)
 
subroutine dftb_update_interactions_start (this)
 
subroutine dftb_update_kinetic_energy (this)
 
subroutine dftb_restart_write_data (this)
 
logical function dftb_restart_read_data (this)
 
subroutine dftb_finalize (this)
 

Variables

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

Function/Subroutine Documentation

◆ dftb_constructor()

class(dftb_t) function, pointer dftb_oct_m::dftb_constructor ( type(namespace_t), intent(in)  namespace)
private

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.

Definition at line 215 of file dftb.F90.

◆ dftb_init()

subroutine, public dftb_oct_m::dftb_init ( class(dftb_t), intent(inout), target  this,
type(namespace_t), intent(in)  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.

Definition at line 234 of file dftb.F90.

◆ dftb_init_interaction()

subroutine dftb_oct_m::dftb_init_interaction ( class(dftb_t), intent(inout), target  this,
class(interaction_t), intent(inout)  interaction 
)
private

Definition at line 455 of file dftb.F90.

◆ dftb_initial_conditions()

subroutine dftb_oct_m::dftb_initial_conditions ( class(dftb_t), intent(inout)  this)
private

Definition at line 471 of file dftb.F90.

◆ dftb_do_algorithmic_operation()

logical function dftb_oct_m::dftb_do_algorithmic_operation ( class(dftb_t), intent(inout)  this,
class(algorithmic_operation_t), intent(in)  operation,
integer, dimension(:), intent(out), allocatable  updated_quantities 
)
private

Definition at line 494 of file dftb.F90.

◆ dftb_is_tolerance_reached()

logical function dftb_oct_m::dftb_is_tolerance_reached ( class(dftb_t), intent(in)  this,
real(real64), intent(in)  tol 
)
private

Definition at line 602 of file dftb.F90.

◆ dftb_output_start()

subroutine dftb_oct_m::dftb_output_start ( class(dftb_t), intent(inout)  this)
private

Definition at line 616 of file dftb.F90.

◆ dftb_output_finish()

subroutine dftb_oct_m::dftb_output_finish ( class(dftb_t), intent(inout)  this)
private

Definition at line 640 of file dftb.F90.

◆ dftb_output_write()

subroutine dftb_oct_m::dftb_output_write ( class(dftb_t), intent(inout)  this)
private

Definition at line 657 of file dftb.F90.

◆ dftb_init_interaction_as_partner()

subroutine dftb_oct_m::dftb_init_interaction_as_partner ( class(dftb_t), intent(in)  partner,
class(interaction_surrogate_t), intent(inout)  interaction 
)
private

Definition at line 736 of file dftb.F90.

◆ dftb_copy_quantities_to_interaction()

subroutine dftb_oct_m::dftb_copy_quantities_to_interaction ( class(dftb_t), intent(inout)  partner,
class(interaction_surrogate_t), intent(inout)  interaction 
)
private

Definition at line 752 of file dftb.F90.

◆ dftb_update_interactions_start()

subroutine dftb_oct_m::dftb_update_interactions_start ( class(dftb_t), intent(inout)  this)
private

Definition at line 768 of file dftb.F90.

◆ dftb_update_kinetic_energy()

subroutine dftb_oct_m::dftb_update_kinetic_energy ( class(dftb_t), intent(inout)  this)
private

Definition at line 780 of file dftb.F90.

◆ dftb_restart_write_data()

subroutine dftb_oct_m::dftb_restart_write_data ( class(dftb_t), intent(inout)  this)
private

Definition at line 791 of file dftb.F90.

◆ dftb_restart_read_data()

logical function dftb_oct_m::dftb_restart_read_data ( class(dftb_t), intent(inout)  this)
private

Definition at line 804 of file dftb.F90.

◆ dftb_finalize()

subroutine dftb_oct_m::dftb_finalize ( type(dftb_t), intent(inout)  this)
private

Definition at line 816 of file dftb.F90.

Variable Documentation

◆ output_coordinates

integer, parameter dftb_oct_m::output_coordinates = 1
private

Definition at line 152 of file dftb.F90.

◆ output_forces

integer, parameter dftb_oct_m::output_forces = 2
private

Definition at line 152 of file dftb.F90.

◆ ehrenfest

integer, parameter dftb_oct_m::ehrenfest = 1
private

Parameters.

Definition at line 204 of file dftb.F90.

◆ bo

integer, parameter dftb_oct_m::bo = 2
private

Definition at line 204 of file dftb.F90.