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Octopus
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Octopus
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Implements a propagator for Born-Oppenheimer molecular dynamics. More...
Implements a propagator for Born-Oppenheimer molecular dynamics.
Definition at line 128 of file propagator_bomd.F90.
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 |
1.9.4