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Data Fields
tmc_types::tmc_param_type Type Reference

Data Fields

integer task_type = task_type_MC
 
integer dim_per_elem = 3
 
integer nr_temp = -1
 
real(kind=dp), dimension(:), pointer temp => NULL()
 
type(cell_type), pointer cell => NULL()
 
real(kind=dp), dimension(:), pointer sub_box_size => NULL()
 
type(tmc_atom_type), dimension(:), pointer atoms => NULL()
 
integer nr_elem_mv = -1
 
type(tmc_move_type), pointer move_types => NULL()
 
type(tmc_move_type), pointer nmc_move_types => NULL()
 
real(kind=dp) pressure = 0.0_dp
 
logical v_isotropic = .FALSE.
 
logical mv_cen_of_mass = .FALSE.
 
logical esimate_acc_prob = .FALSE.
 
logical speculative_canceling = .FALSE.
 
logical use_scf_energy_info = .FALSE.
 
logical use_reduced_tree = .FALSE.
 
character(len=default_path_length) energy_inp_file = ""
 
character(len=default_path_length) nmc_inp_file = ""
 
logical draw_tree = .FALSE.
 
character(len=default_path_length) dot_file_name = ""
 
character(len=default_path_length) all_conf_file_name = ""
 
logical print_only_diff_conf = .FALSE.
 
logical print_trajectory = .FALSE.
 
logical print_dipole = .FALSE.
 
logical print_forces = .FALSE.
 
logical print_cell = .FALSE.
 
logical print_energies = .FALSE.
 
type(prior_estimate_acceptance_type), pointer prior_nmc_acc => NULL()
 
logical print_test_output = .FALSE.
 

Detailed Description

Definition at line 90 of file tmc_types.F.

Field Documentation

◆ task_type

integer tmc_types::tmc_param_type::task_type = task_type_MC

Definition at line 91 of file tmc_types.F.

◆ dim_per_elem

integer tmc_types::tmc_param_type::dim_per_elem = 3

Definition at line 92 of file tmc_types.F.

◆ nr_temp

integer tmc_types::tmc_param_type::nr_temp = -1

Definition at line 93 of file tmc_types.F.

◆ temp

real(kind=dp), dimension(:), pointer tmc_types::tmc_param_type::temp => NULL()

Definition at line 94 of file tmc_types.F.

◆ cell

type(cell_type), pointer tmc_types::tmc_param_type::cell => NULL()

Definition at line 95 of file tmc_types.F.

◆ sub_box_size

real(kind=dp), dimension(:), pointer tmc_types::tmc_param_type::sub_box_size => NULL()

Definition at line 96 of file tmc_types.F.

◆ atoms

type(tmc_atom_type), dimension(:), pointer tmc_types::tmc_param_type::atoms => NULL()

Definition at line 97 of file tmc_types.F.

◆ nr_elem_mv

integer tmc_types::tmc_param_type::nr_elem_mv = -1

Definition at line 99 of file tmc_types.F.

◆ move_types

type(tmc_move_type), pointer tmc_types::tmc_param_type::move_types => NULL()

Definition at line 100 of file tmc_types.F.

◆ nmc_move_types

type(tmc_move_type), pointer tmc_types::tmc_param_type::nmc_move_types => NULL()

Definition at line 101 of file tmc_types.F.

◆ pressure

real(kind=dp) tmc_types::tmc_param_type::pressure = 0.0_dp

Definition at line 102 of file tmc_types.F.

◆ v_isotropic

logical tmc_types::tmc_param_type::v_isotropic = .FALSE.

Definition at line 103 of file tmc_types.F.

◆ mv_cen_of_mass

logical tmc_types::tmc_param_type::mv_cen_of_mass = .FALSE.

Definition at line 104 of file tmc_types.F.

◆ esimate_acc_prob

logical tmc_types::tmc_param_type::esimate_acc_prob = .FALSE.

Definition at line 105 of file tmc_types.F.

◆ speculative_canceling

logical tmc_types::tmc_param_type::speculative_canceling = .FALSE.

Definition at line 106 of file tmc_types.F.

◆ use_scf_energy_info

logical tmc_types::tmc_param_type::use_scf_energy_info = .FALSE.

Definition at line 107 of file tmc_types.F.

◆ use_reduced_tree

logical tmc_types::tmc_param_type::use_reduced_tree = .FALSE.

Definition at line 108 of file tmc_types.F.

◆ energy_inp_file

character(len=default_path_length) tmc_types::tmc_param_type::energy_inp_file = ""

Definition at line 109 of file tmc_types.F.

◆ nmc_inp_file

character(len=default_path_length) tmc_types::tmc_param_type::nmc_inp_file = ""

Definition at line 110 of file tmc_types.F.

◆ draw_tree

logical tmc_types::tmc_param_type::draw_tree = .FALSE.

Definition at line 111 of file tmc_types.F.

◆ dot_file_name

character(len=default_path_length) tmc_types::tmc_param_type::dot_file_name = ""

Definition at line 112 of file tmc_types.F.

◆ all_conf_file_name

character(len=default_path_length) tmc_types::tmc_param_type::all_conf_file_name = ""

Definition at line 113 of file tmc_types.F.

◆ print_only_diff_conf

logical tmc_types::tmc_param_type::print_only_diff_conf = .FALSE.

Definition at line 114 of file tmc_types.F.

◆ print_trajectory

logical tmc_types::tmc_param_type::print_trajectory = .FALSE.

Definition at line 115 of file tmc_types.F.

◆ print_dipole

logical tmc_types::tmc_param_type::print_dipole = .FALSE.

Definition at line 116 of file tmc_types.F.

◆ print_forces

logical tmc_types::tmc_param_type::print_forces = .FALSE.

Definition at line 117 of file tmc_types.F.

◆ print_cell

logical tmc_types::tmc_param_type::print_cell = .FALSE.

Definition at line 118 of file tmc_types.F.

◆ print_energies

logical tmc_types::tmc_param_type::print_energies = .FALSE.

Definition at line 119 of file tmc_types.F.

◆ prior_nmc_acc

type(prior_estimate_acceptance_type), pointer tmc_types::tmc_param_type::prior_nmc_acc => NULL()

Definition at line 120 of file tmc_types.F.

◆ print_test_output

logical tmc_types::tmc_param_type::print_test_output = .FALSE.

Definition at line 121 of file tmc_types.F.

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