Documentation for module tmc_types

module handels definition of the tree nodes for the global and the subtrees binary tree parent element / !> accepted (acc) / \ not accepted (nacc) / !> child child / \ / !> tree creation assuming acceptance (acc) AND rejectance (nacc) of configuration if configuration is accepted: new configuration (child on acc) on basis of last configuration (one level up) if configuration is rejected: child on nacc on basis of last accepted element (last element which is on acc brach of its parent element) The global tree handles all configurations of different subtrees. The structure element "conf" is an array related to the temperature (sorted) and points to the subtree elements.

source: tmc_types.F
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public Types:

tmc_atom_type
...
tmc_comp_set_type
...
tmc_param_type
...
tmc_env_type
...

public Subroutines/Functions:

creates a structure for storing the atom informations
SUBROUTINE
tmc_env_create (tmc_env)
creates a new structure environment for TMC
releases the structure environment for TMC
creates a new structure environment for TMC master
releases the structure environment for TMC master
creates a new structure environment for TMC master
releases the structure environment for TMC master

public Types:

TYPE :: tmc_atom_type

...


:: name ...
REAL(dp)
:: mass ...

TYPE :: tmc_comp_set_type

...


INTEGER
:: group_ener_size ...
INTEGER
:: group_ener_nr ...
INTEGER
:: group_cc_size ...
INTEGER
:: group_cc_nr ...
INTEGER
:: group_nr ...
INTEGER
:: ana_on_the_fly ...
POINTER :: para_env_m_w ...
POINTER :: para_env_sub_group ...
POINTER :: para_env_m_first_w ...
POINTER :: para_env_m_ana ...
POINTER :: para_env_m_only ...

TYPE :: tmc_env_type

...


POINTER :: tmc_comp_set ...
POINTER :: params ...
POINTER :: rng_stream ...
POINTER :: m_env ...
POINTER :: w_env ...

TYPE :: tmc_param_type

...


INTEGER
:: task_type ...
INTEGER
:: dim_per_elem ...
INTEGER
:: nr_temp ...
REAL(dp),
DIMENSION(:), POINTER :: temp ...
TYPE(cell_type),
POINTER :: cell ...
REAL(dp),
DIMENSION(:), POINTER :: sub_box_size ...
DIMENSION(:), POINTER :: atoms ...
INTEGER
:: nr_elem_mv ...
POINTER :: move_types ...
POINTER :: nmc_move_types ...
REAL(dp)
:: pressure ...
LOGICAL
:: v_isotropic ...
LOGICAL
:: mv_cen_of_mass ...
LOGICAL
:: esimate_acc_prob ...
LOGICAL
:: speculative_canceling ...
LOGICAL
:: use_scf_energy_info ...
LOGICAL
:: use_reduced_tree ...
:: energy_inp_file ...
:: nmc_inp_file ...
LOGICAL
:: draw_tree ...
:: dot_file_name ...
:: all_conf_file_name ...
LOGICAL
:: print_only_diff_conf ...
LOGICAL
:: print_trajectory ...
LOGICAL
:: print_dipole ...
LOGICAL
:: print_forces ...
LOGICAL
:: print_cell ...
LOGICAL
:: print_energies ...
POINTER :: prior_nmc_acc ...
LOGICAL
:: print_test_output ...

SUBROUTINEallocate_tmc_atom_type(atoms, nr_atoms)

creates a structure for storing the atom informations

Arguments:
POINTER
:: atoms(:) pointer to a list of tmc_atoms_type
INTEGER,
INTENT(in)
:: nr_atoms the amount of atoms

SUBROUTINEtmc_env_create(tmc_env)

creates a new structure environment for TMC

Arguments:
POINTER
:: tmc_env structure with parameters for TMC

SUBROUTINEtmc_env_release(tmc_env)

releases the structure environment for TMC

Arguments:
POINTER
:: tmc_env structure with parameters for TMC

SUBROUTINEtmc_master_env_create(tmc_env)

creates a new structure environment for TMC master

Arguments:
POINTER
:: tmc_env structure with parameters for TMC

SUBROUTINEtmc_master_env_release(tmc_env)

releases the structure environment for TMC master

Arguments:
POINTER
:: tmc_env structure with parameters for TMC

SUBROUTINEtmc_worker_env_create(tmc_env)

creates a new structure environment for TMC master

Arguments:
POINTER
:: tmc_env structure with parameters for TMC

SUBROUTINEtmc_worker_env_release(tmc_env)

releases the structure environment for TMC master

Arguments:
POINTER
:: tmc_env structure with parameters for TMC

private Parameters/Types:

private Types:

TYPE :: master_env_type

...


INTEGER
:: num_mc_elem ...
:: restart_in_file_name ...
:: restart_out_file_name ...
INTEGER
:: restart_out_step ...
INTEGER
:: io_unit ...
INTEGER
:: info_out_step_size ...
REAL(dp)
:: walltime ...
INTEGER
:: rnd_init ...
REAL(dp)
:: temp_decrease ...
POINTER :: cancelation_list ...
INTEGER
:: count_cancel_ener ...
INTEGER
:: count_cancel_nmc ...
POINTER :: gt_head ...
POINTER :: gt_act ...
INTEGER,
DIMENSION(:), POINTER :: tree_node_count ...
INTEGER,
DIMENSION(:), POINTER :: result_count ...
DIMENSION(:), POINTER :: result_list ...
DIMENSION(:), POINTER :: st_heads ...
DIMENSION(:), POINTER :: st_clean_ends ...
POINTER :: gt_clean_end ...
INTEGER,
DIMENSION(4) :: estim_corr_wrong ...
POINTER :: analysis_list ...

TYPE :: prior_estimate_acceptance_type

...


INTEGER
:: counter ...
REAL(dp)
:: aver ...
REAL(dp)
:: aver_2 ...

TYPE :: worker_env_type

...


INTEGER
:: env_id_ener ...
INTEGER
:: env_id_approx ...
INTEGER
:: io_unit ...
REAL(dp)
:: act_temp ...