Implements a propagator for Born-Oppenheimer molecular dynamics. More...

Detailed Description

Implements a propagator for Born-Oppenheimer molecular dynamics.

Definition at line 128 of file propagator_bomd.F90.

Inheritance diagram for propagator_bomd_oct_m::propagator_bomd_t:

Additional Inherited Members
Public Attributes inherited from propagator_oct_m::propagator_t
class(system_t), pointer, public	system
	The system using this propagator. More...

real(real64), public	dt
	Physical duration of one time step. More...

real(real64), public	final_time = M_ZERO
	The final time of the simulation. More...

logical, public	inside_scf = .false.
	Indicate whether the system is executing an SCF loop. More...

logical, public	predictor_corrector = .false.

integer, public	scf_count
	Counter for self-consistency iterations. More...

integer, public	max_scf_count
	Maximum number of iterations for self-consistent propagators. More...

integer, public	accumulated_loop_ticks

real(real64), public	scf_tol
	Tolerance for self-consistent propagators. More...

Public Attributes inherited from algorithm_oct_m::algorithm_t
type(algorithm_iterator_t), public	iter
	Iterator for algorithmic operations. More...

type(algorithmic_operation_t), public	start_operation
	algorithm specific initialization operation; More...

type(algorithmic_operation_t), public	final_operation
	algorithm specific finalization operation More...

integer, public	algo_steps
	Number of 'algorithmic steps' per algorithmic iteration. More...

type(iteration_counter_t), public	iteration
	Keep track at which iteration this algorithm is. More...

real(real64), public	elapsed_time = M_ZERO
	Elapsed wall clock time for printing info. More...

Public Attributes inherited from linked_list_oct_m::linked_list_t
integer, public	size = 0

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

Additional Inherited Members