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| subroutine, public | tmc_calculations::calc_potential_energy (conf, env_id, exact_approx_pot, tmc_env) |
| | start the calculation of the energy (distinguish between exact and approximate) More...
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| subroutine, public | tmc_calculations::get_scaled_cell (cell, box_scale, scaled_hmat, scaled_cell, vol, abc, vec) |
| | handles properties and calculations of a scaled cell More...
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| subroutine, public | tmc_calculations::get_cell_scaling (cell, scaled_hmat, box_scale) |
| | handles properties and calculations of a scaled cell More...
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| real(kind=dp) function, public | tmc_calculations::nearest_distance (x1, x2, cell, box_scale) |
| | neares distance of atoms within the periodic boundary condition More...
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| subroutine, public | tmc_calculations::geometrical_center (pos, center) |
| | calculate the geometrical center of an amount of atoms array size should be multiple of dim_per_elem More...
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| subroutine, public | tmc_calculations::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...
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| subroutine, public | tmc_calculations::init_vel (vel, atoms, temerature, rng_stream, rnd_seed) |
| | routine sets initial velocity, using the Box-Muller Method for Normal (Gaussian) Deviates More...
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| real(kind=dp) function, public | tmc_calculations::calc_e_kin (vel, atoms) |
| | routine calculates the kinetic energy, using the velocities and atom mass, both in atomic units More...
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| real(kind=dp) function, public | tmc_calculations::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...
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| subroutine, public | tmc_calculations::get_subtree_efficiency (tmc_env, eff) |
| | calculated the rate of used tree elements to created tree elements for every temperature More...
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1.9.1