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(git:f56c6e3)
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(git:f56c6e3)
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tree nodes acceptance code is separated in 3 parts, first the acceptance criteria, second the tree node acceptance handling, searching etc. and than the acceptance probability handling More...
Functions/Subroutines | |
| subroutine, public | acceptance_check (tree_element, parent_element, tmc_params, temperature, diff_pot_check, accept, rnd_nr, approx_ener) |
| standard Monte Carlo and 2 potential acceptance check acceptance check of move from old(last accepted) to new configuration the sum of kinetic and potential energy is used acc(o->n)=min(1,exp( -beta*(H(n)-H(o)) )) | |
| subroutine, public | check_acceptance_of_depending_subtree_nodes (tree_elem, tmc_env) |
| check acceptance of energy calculated element and related childs, when ready | |
| subroutine, public | tree_update (tmc_env, result_acc, something_updated) |
| searching tree nodes to check for Markov Chain, elements are marked and stored in lists ... (main entry point) | |
| subroutine, public | check_elements_for_acc_prob_update (tree_elem, tmc_env) |
| updates the subtree acceptance probability the swap probabilities are handled within the certain checks of the global tree elements (pt references) | |
tree nodes acceptance code is separated in 3 parts, first the acceptance criteria, second the tree node acceptance handling, searching etc. and than the acceptance probability handling
| subroutine, public tmc_tree_acceptance::acceptance_check | ( | type(tree_type), pointer | tree_element, |
| type(tree_type), pointer | parent_element, | ||
| type(tmc_param_type), pointer | tmc_params, | ||
| real(kind=dp) | temperature, | ||
| logical | diff_pot_check, | ||
| logical | accept, | ||
| real(kind=dp) | rnd_nr, | ||
| logical, optional | approx_ener | ||
| ) |
standard Monte Carlo and 2 potential acceptance check acceptance check of move from old(last accepted) to new configuration the sum of kinetic and potential energy is used acc(o->n)=min(1,exp( -beta*(H(n)-H(o)) ))
| tree_element | new/actual configuration |
| parent_element | last accepted configuration |
| tmc_params | TMC global parameters |
| temperature | actual temperature configuration should be checked with |
| diff_pot_check | 2potential check or not? |
| accept | result (configuration accepted of rejected) |
| rnd_nr | random number for acceptance check |
| approx_ener | for NMC the approximated energies schould be used |
Definition at line 80 of file tmc_tree_acceptance.F.
| subroutine, public tmc_tree_acceptance::check_acceptance_of_depending_subtree_nodes | ( | type(tree_type), pointer | tree_elem, |
| type(tmc_env_type), pointer | tmc_env | ||
| ) |
check acceptance of energy calculated element and related childs, when ready
| tree_elem | actual tree element with calculated energy |
| tmc_env | TMC environment parameters |
Definition at line 355 of file tmc_tree_acceptance.F.
| subroutine, public tmc_tree_acceptance::tree_update | ( | type(tmc_env_type), pointer | tmc_env, |
| logical | result_acc, | ||
| logical | something_updated | ||
| ) |
searching tree nodes to check for Markov Chain, elements are marked and stored in lists ... (main entry point)
| tmc_env | TMC environment |
| result_acc | checked configuration accepted? (result) |
| something_updated | ... |
param
Definition at line 712 of file tmc_tree_acceptance.F.
| subroutine, public tmc_tree_acceptance::check_elements_for_acc_prob_update | ( | type(tree_type), pointer | tree_elem, |
| type(tmc_env_type), pointer | tmc_env | ||
| ) |
updates the subtree acceptance probability the swap probabilities are handled within the certain checks of the global tree elements (pt references)
| tree_elem | sub tree element to update |
| tmc_env | TMC environment |
Definition at line 894 of file tmc_tree_acceptance.F.
1.9.8