(git:c5411e0)
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Simulation parameter type for molecular dynamics. More...
Data Fields | |
integer | nsteps |
integer | max_steps |
real(kind=dp) | dt |
real(kind=dp) | dt_fact |
real(kind=dp) | dr_tol |
real(kind=dp) | dsc_tol |
real(kind=dp) | temp_ext |
real(kind=dp) | temp_baro_ext |
real(kind=dp) | temp_baro |
real(kind=dp) | temp_tol |
real(kind=dp) | temp_baro_tol |
real(kind=dp) | p_ext |
real(kind=dp) | cmass |
real(kind=dp) | cmass_nph |
real(kind=dp) | v0 |
real(kind=dp) | e0 |
real(kind=dp) | v_shock |
real(kind=dp) | p0 |
real(kind=dp) | f_annealing |
real(kind=dp) | f_annealing_cell |
real(kind=dp) | f_temperature_annealing |
real(kind=dp) | gamma_nph |
integer | ensemble |
logical | constraint |
logical | annealing |
logical | annealing_cell |
logical | temperature_annealing |
logical | dump_lm |
logical | angvel_zero |
logical | variable_dt |
integer | nfree |
integer | nfree_rot_transl |
integer | info_constraint |
integer | lagrange_multipliers |
real(kind=dp) | tau_cell |
real(kind=dp) | shake_tol |
real(kind=dp) | roll_tol |
real(kind=dp) | gamma |
real(kind=dp) | noisy_gamma |
real(kind=dp) | shadow_gamma |
real(kind=dp) | var_w |
logical | multi_time_switch |
logical | do_respa |
integer | n_time_steps |
real(kind=dp) | temp_sh_ext |
real(kind=dp) | temp_sh_tol |
logical | temperature_per_kind |
logical | scale_temperature_per_kind |
logical | do_thermal_region |
real(kind=dp) | temp_slow |
real(kind=dp) | temp_fast |
real(kind=dp) | temp_tol_fast |
real(kind=dp) | temp_tol_slow |
integer | n_resp_fast |
integer | soften_nsteps |
real(kind=dp) | soften_alpha |
real(kind=dp) | soften_delta |
integer | initialization_method |
Simulation parameter type for molecular dynamics.
Definition at line 30 of file simpar_types.F.
integer simpar_types::simpar_type::nsteps |
Definition at line 31 of file simpar_types.F.
integer simpar_types::simpar_type::max_steps |
Definition at line 32 of file simpar_types.F.
real(kind=dp) simpar_types::simpar_type::dt |
Definition at line 33 of file simpar_types.F.
real(kind=dp) simpar_types::simpar_type::dt_fact |
Definition at line 34 of file simpar_types.F.
real(kind=dp) simpar_types::simpar_type::dr_tol |
Definition at line 35 of file simpar_types.F.
real(kind=dp) simpar_types::simpar_type::dsc_tol |
Definition at line 36 of file simpar_types.F.
real(kind=dp) simpar_types::simpar_type::temp_ext |
Definition at line 37 of file simpar_types.F.
real(kind=dp) simpar_types::simpar_type::temp_baro_ext |
Definition at line 38 of file simpar_types.F.
real(kind=dp) simpar_types::simpar_type::temp_baro |
Definition at line 39 of file simpar_types.F.
real(kind=dp) simpar_types::simpar_type::temp_tol |
Definition at line 40 of file simpar_types.F.
real(kind=dp) simpar_types::simpar_type::temp_baro_tol |
Definition at line 41 of file simpar_types.F.
real(kind=dp) simpar_types::simpar_type::p_ext |
Definition at line 42 of file simpar_types.F.
real(kind=dp) simpar_types::simpar_type::cmass |
Definition at line 43 of file simpar_types.F.
real(kind=dp) simpar_types::simpar_type::cmass_nph |
Definition at line 44 of file simpar_types.F.
real(kind=dp) simpar_types::simpar_type::v0 |
Definition at line 45 of file simpar_types.F.
real(kind=dp) simpar_types::simpar_type::e0 |
Definition at line 46 of file simpar_types.F.
real(kind=dp) simpar_types::simpar_type::v_shock |
Definition at line 47 of file simpar_types.F.
real(kind=dp) simpar_types::simpar_type::p0 |
Definition at line 48 of file simpar_types.F.
real(kind=dp) simpar_types::simpar_type::f_annealing |
Definition at line 49 of file simpar_types.F.
real(kind=dp) simpar_types::simpar_type::f_annealing_cell |
Definition at line 50 of file simpar_types.F.
real(kind=dp) simpar_types::simpar_type::f_temperature_annealing |
Definition at line 51 of file simpar_types.F.
real(kind=dp) simpar_types::simpar_type::gamma_nph |
Definition at line 52 of file simpar_types.F.
integer simpar_types::simpar_type::ensemble |
Definition at line 53 of file simpar_types.F.
logical simpar_types::simpar_type::constraint |
Definition at line 54 of file simpar_types.F.
logical simpar_types::simpar_type::annealing |
Definition at line 55 of file simpar_types.F.
logical simpar_types::simpar_type::annealing_cell |
Definition at line 56 of file simpar_types.F.
logical simpar_types::simpar_type::temperature_annealing |
Definition at line 57 of file simpar_types.F.
logical simpar_types::simpar_type::dump_lm |
Definition at line 58 of file simpar_types.F.
logical simpar_types::simpar_type::angvel_zero |
Definition at line 59 of file simpar_types.F.
logical simpar_types::simpar_type::variable_dt |
Definition at line 60 of file simpar_types.F.
integer simpar_types::simpar_type::nfree |
Definition at line 61 of file simpar_types.F.
integer simpar_types::simpar_type::nfree_rot_transl |
Definition at line 61 of file simpar_types.F.
integer simpar_types::simpar_type::info_constraint |
Definition at line 62 of file simpar_types.F.
integer simpar_types::simpar_type::lagrange_multipliers |
Definition at line 63 of file simpar_types.F.
real(kind=dp) simpar_types::simpar_type::tau_cell |
Definition at line 64 of file simpar_types.F.
real(kind=dp) simpar_types::simpar_type::shake_tol |
Definition at line 66 of file simpar_types.F.
real(kind=dp) simpar_types::simpar_type::roll_tol |
Definition at line 66 of file simpar_types.F.
real(kind=dp) simpar_types::simpar_type::gamma |
Definition at line 68 of file simpar_types.F.
real(kind=dp) simpar_types::simpar_type::noisy_gamma |
Definition at line 69 of file simpar_types.F.
real(kind=dp) simpar_types::simpar_type::shadow_gamma |
Definition at line 70 of file simpar_types.F.
real(kind=dp) simpar_types::simpar_type::var_w |
Definition at line 71 of file simpar_types.F.
logical simpar_types::simpar_type::multi_time_switch |
Definition at line 73 of file simpar_types.F.
logical simpar_types::simpar_type::do_respa |
Definition at line 73 of file simpar_types.F.
integer simpar_types::simpar_type::n_time_steps |
Definition at line 74 of file simpar_types.F.
real(kind=dp) simpar_types::simpar_type::temp_sh_ext |
Definition at line 76 of file simpar_types.F.
real(kind=dp) simpar_types::simpar_type::temp_sh_tol |
Definition at line 77 of file simpar_types.F.
logical simpar_types::simpar_type::temperature_per_kind |
Definition at line 78 of file simpar_types.F.
logical simpar_types::simpar_type::scale_temperature_per_kind |
Definition at line 79 of file simpar_types.F.
logical simpar_types::simpar_type::do_thermal_region |
Definition at line 80 of file simpar_types.F.
real(kind=dp) simpar_types::simpar_type::temp_slow |
Definition at line 82 of file simpar_types.F.
real(kind=dp) simpar_types::simpar_type::temp_fast |
Definition at line 83 of file simpar_types.F.
real(kind=dp) simpar_types::simpar_type::temp_tol_fast |
Definition at line 84 of file simpar_types.F.
real(kind=dp) simpar_types::simpar_type::temp_tol_slow |
Definition at line 84 of file simpar_types.F.
integer simpar_types::simpar_type::n_resp_fast |
Definition at line 85 of file simpar_types.F.
integer simpar_types::simpar_type::soften_nsteps |
Definition at line 87 of file simpar_types.F.
real(kind=dp) simpar_types::simpar_type::soften_alpha |
Definition at line 88 of file simpar_types.F.
real(kind=dp) simpar_types::simpar_type::soften_delta |
Definition at line 89 of file simpar_types.F.
integer simpar_types::simpar_type::initialization_method |
Definition at line 91 of file simpar_types.F.