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(git:6a2e663)
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(git:6a2e663)
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calculation section for TreeMonteCarlo More...
Functions/Subroutines | |
| subroutine, public | calc_potential_energy (conf, env_id, exact_approx_pot, tmc_env) |
| start the calculation of the energy (distinguish between exact and approximate) More... | |
| subroutine, public | get_scaled_cell (cell, box_scale, scaled_hmat, scaled_cell, vol, abc, vec) |
| handles properties and calculations of a scaled cell More... | |
| subroutine, public | get_cell_scaling (cell, scaled_hmat, box_scale) |
| handles properties and calculations of a scaled cell More... | |
| real(kind=dp) function, public | nearest_distance (x1, x2, cell, box_scale) |
| neares distance of atoms within the periodic boundary condition More... | |
| subroutine, public | geometrical_center (pos, center) |
| calculate the geometrical center of an amount of atoms array size should be multiple of dim_per_elem More... | |
| subroutine, public | center_of_mass (pos, atoms, center) |
| calculate the center of mass of an amount of atoms array size should be multiple of dim_per_elem More... | |
| subroutine, public | init_vel (vel, atoms, temerature, rng_stream, rnd_seed) |
| routine sets initial velocity, using the Box-Muller Method for Normal (Gaussian) Deviates More... | |
| real(kind=dp) function, public | calc_e_kin (vel, atoms) |
| routine calculates the kinetic energy, using the velocities and atom mass, both in atomic units More... | |
| real(kind=dp) function, public | compute_estimated_prob (elem_old, elem_new, E_classical_diff, rnd_nr, beta, tmc_params) |
| extimates the probability of acceptance considering the intermetiate step energies More... | |
| subroutine, public | get_subtree_efficiency (tmc_env, eff) |
| calculated the rate of used tree elements to created tree elements for every temperature More... | |
calculation section for TreeMonteCarlo
| subroutine, public tmc_calculations::calc_potential_energy | ( | type(tree_type), pointer | conf, |
| integer | env_id, | ||
| logical | exact_approx_pot, | ||
| type(tmc_env_type), pointer | tmc_env | ||
| ) |
start the calculation of the energy (distinguish between exact and approximate)
| conf | actual configurations to calculate potential energy |
| env_id | f77_interface env id |
| exact_approx_pot | flag if result should be stores in exact or approx energy variable |
| tmc_env | TMC environment parameters |
Definition at line 65 of file tmc_calculations.F.
| subroutine, public tmc_calculations::get_scaled_cell | ( | type(cell_type), intent(in), pointer | cell, |
| real(kind=dp), dimension(:), pointer | box_scale, | ||
| real(kind=dp), dimension(3, 3), optional | scaled_hmat, | ||
| type(cell_type), optional, pointer | scaled_cell, | ||
| real(kind=dp), optional | vol, | ||
| real(kind=dp), dimension(3), intent(out), optional | abc, | ||
| real(kind=dp), dimension(3), optional | vec | ||
| ) |
handles properties and calculations of a scaled cell
| cell | original cell |
| box_scale | scaling factors for each direction |
| scaled_hmat | returns the scaled h matrix (matrix of cell vectors) |
| scaled_cell | ... |
| vol | returns the cell volume |
| abc | ... |
| vec | a vector, which will be folded (pbc) in the cell |
Definition at line 151 of file tmc_calculations.F.
| subroutine, public tmc_calculations::get_cell_scaling | ( | type(cell_type), intent(in), pointer | cell, |
| real(kind=dp), dimension(3, 3), intent(in) | scaled_hmat, | ||
| real(kind=dp), dimension(:), intent(out) | box_scale | ||
| ) |
handles properties and calculations of a scaled cell
| cell | original cell |
| scaled_hmat | returns the scaled h matrix (matrix of cell vectors) |
| box_scale | scaling factors for each direction |
Definition at line 201 of file tmc_calculations.F.
| real(kind=dp) function, public tmc_calculations::nearest_distance | ( | real(kind=dp), dimension(:) | x1, |
| real(kind=dp), dimension(:) | x2, | ||
| type(cell_type), pointer | cell, | ||
| real(kind=dp), dimension(:), optional, pointer | box_scale | ||
| ) |
neares distance of atoms within the periodic boundary condition
| x1 | ... |
| x2 | ... |
| cell | ... |
| box_scale | ... |
Definition at line 232 of file tmc_calculations.F.
| subroutine, public tmc_calculations::geometrical_center | ( | real(kind=dp), dimension(:) | pos, |
| real(kind=dp), dimension(:), pointer | center | ||
| ) |
calculate the geometrical center of an amount of atoms array size should be multiple of dim_per_elem
| pos | list of atoms |
| center | return value, the geometrical center |
Definition at line 267 of file tmc_calculations.F.
| subroutine, public tmc_calculations::center_of_mass | ( | real(kind=dp), dimension(:) | pos, |
| type(tmc_atom_type), dimension(:), optional | atoms, | ||
| real(kind=dp), dimension(:), pointer | center | ||
| ) |
calculate the center of mass of an amount of atoms array size should be multiple of dim_per_elem
| pos | ... |
| atoms | ... |
| center | ... |
Definition at line 300 of file tmc_calculations.F.
| subroutine, public tmc_calculations::init_vel | ( | real(kind=dp), dimension(:), pointer | vel, |
| type(tmc_atom_type), dimension(:), pointer | atoms, | ||
| real(kind=dp) | temerature, | ||
| type(rng_stream_type), intent(inout) | rng_stream, | ||
| real(kind=dp), dimension(3, 2, 3) | rnd_seed | ||
| ) |
routine sets initial velocity, using the Box-Muller Method for Normal (Gaussian) Deviates
| vel | ... |
| atoms | ... |
| temerature | ... |
| rng_stream | ... |
| rnd_seed | ... |
Definition at line 347 of file tmc_calculations.F.
| real(kind=dp) function, public tmc_calculations::calc_e_kin | ( | real(kind=dp), dimension(:), pointer | vel, |
| type(tmc_atom_type), dimension(:), pointer | atoms | ||
| ) |
routine calculates the kinetic energy, using the velocities and atom mass, both in atomic units
| vel | ... |
| atoms | ... |
Definition at line 384 of file tmc_calculations.F.
| real(kind=dp) function, public tmc_calculations::compute_estimated_prob | ( | type(tree_type), pointer | elem_old, |
| type(tree_type), pointer | elem_new, | ||
| real(kind=dp) | E_classical_diff, | ||
| real(kind=dp) | rnd_nr, | ||
| real(kind=dp) | beta, | ||
| type(tmc_param_type), pointer | tmc_params | ||
| ) |
extimates the probability of acceptance considering the intermetiate step energies
| elem_old | old/parent sub tree element |
| elem_new | new/actual sub tree element, which schould be checked |
| E_classical_diff | difference in the classical energy of the old and new configuration |
| rnd_nr | random number acceptance check will be done with |
| beta | 1/(kB*T) can differ for different acceptance checks |
| tmc_params | TMC environment parameters |
Definition at line 520 of file tmc_calculations.F.
| subroutine, public tmc_calculations::get_subtree_efficiency | ( | type(tmc_env_type), pointer | tmc_env, |
| real(kind=dp), dimension(:), pointer | eff | ||
| ) |
calculated the rate of used tree elements to created tree elements for every temperature
| tmc_env | TMC environment variables |
| eff | result efficiency |
Definition at line 601 of file tmc_calculations.F.
1.9.1