tmc_move_handle.F File Reference

#include "../base/base_uses.f90"

Go to the source code of this file.

Modules
module	tmc_move_handle
	acceptance ratio handling of the different Monte Carlo Moves types For each move type and each temperature average acceptance is determined. For each move is a weight (mv_weight) defined, which defines the probability to perform the move. We distinguish between moves performed on the exact potential (move on the master, energy on the energy worker) and NMC moves, which are performed on the worker using the approximate potential. The energies are calculated as usual on the energy worker with the exact potential. The move probabilities to perform a NMC is stored in the NMC move. The probilities of the single move types (performed with the approximate potential) are only compared within the NMC move

Functions/Subroutines
subroutine, public	tmc_move_handle::read_init_move_types (tmc_params, tmc_section)
	initialization of the different moves, with sizes and probabilities
subroutine, public	tmc_move_handle::check_moves (tmc_params, move_types, mol_array)
	checks if the moves are possible
subroutine, public	tmc_move_handle::finalize_mv_types (tmc_params)
	deallocating the module variables
subroutine, public	tmc_move_handle::print_move_types (init, file_io, tmc_params)
	routine pronts out the probabilities and sized for each type and temperature the output is divided into two parts the init, which is printed out at the beginning of the programm and .NOT.init which are the probabilites and counter printed out every print cycle
subroutine, public	tmc_move_handle::prob_update (move_types, pt_el, elem, acc, subbox, prob_opt)
	adaptation of acceptance probability of every kind of change/move and the overall acc prob, using the acceptance and rejectance information
subroutine, public	tmc_move_handle::add_mv_prob (move_types, prob_opt, mv_counter, acc_counter, subbox_counter, subbox_acc_counter)
	add the actual moves to the average probabilities
subroutine, public	tmc_move_handle::clear_move_probs (move_types)
	clear the statistics of accepting/rejection moves because worker statistics will be add separately on masters counters
integer function, public	tmc_move_handle::select_random_move_type (move_types, rnd)
	selects a move type related to the weighings and the entered rnd nr