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

Detailed Description

Simulation parameter type for molecular dynamics.

History: created [CJM]

Author: Teodoro Laino [tlaino] - University of Zurich - 10.2008 reorganization of the original routines/modules

Definition at line 30 of file simpar_types.F.

Field Documentation

◆ nsteps

integer simpar_types::simpar_type::nsteps

Definition at line 31 of file simpar_types.F.

◆ max_steps

integer simpar_types::simpar_type::max_steps

Definition at line 32 of file simpar_types.F.

◆ dt

real(kind=dp) simpar_types::simpar_type::dt

Definition at line 33 of file simpar_types.F.

◆ dt_fact

real(kind=dp) simpar_types::simpar_type::dt_fact

Definition at line 34 of file simpar_types.F.

◆ dr_tol

real(kind=dp) simpar_types::simpar_type::dr_tol

Definition at line 35 of file simpar_types.F.

◆ dsc_tol

real(kind=dp) simpar_types::simpar_type::dsc_tol

Definition at line 36 of file simpar_types.F.

◆ temp_ext

real(kind=dp) simpar_types::simpar_type::temp_ext

Definition at line 37 of file simpar_types.F.

◆ temp_baro_ext

real(kind=dp) simpar_types::simpar_type::temp_baro_ext

Definition at line 38 of file simpar_types.F.

◆ temp_baro

real(kind=dp) simpar_types::simpar_type::temp_baro

Definition at line 39 of file simpar_types.F.

◆ temp_tol

real(kind=dp) simpar_types::simpar_type::temp_tol

Definition at line 40 of file simpar_types.F.

◆ temp_baro_tol

real(kind=dp) simpar_types::simpar_type::temp_baro_tol

Definition at line 41 of file simpar_types.F.

◆ p_ext

real(kind=dp) simpar_types::simpar_type::p_ext

Definition at line 42 of file simpar_types.F.

◆ cmass

real(kind=dp) simpar_types::simpar_type::cmass

Definition at line 43 of file simpar_types.F.

◆ cmass_nph

real(kind=dp) simpar_types::simpar_type::cmass_nph

Definition at line 44 of file simpar_types.F.

◆ v0

real(kind=dp) simpar_types::simpar_type::v0

Definition at line 45 of file simpar_types.F.

◆ e0

real(kind=dp) simpar_types::simpar_type::e0

Definition at line 46 of file simpar_types.F.

◆ v_shock

real(kind=dp) simpar_types::simpar_type::v_shock

Definition at line 47 of file simpar_types.F.

◆ p0

real(kind=dp) simpar_types::simpar_type::p0

Definition at line 48 of file simpar_types.F.

◆ f_annealing

real(kind=dp) simpar_types::simpar_type::f_annealing

Definition at line 49 of file simpar_types.F.

◆ f_annealing_cell

real(kind=dp) simpar_types::simpar_type::f_annealing_cell

Definition at line 50 of file simpar_types.F.

◆ f_temperature_annealing

real(kind=dp) simpar_types::simpar_type::f_temperature_annealing

Definition at line 51 of file simpar_types.F.

◆ gamma_nph

real(kind=dp) simpar_types::simpar_type::gamma_nph

Definition at line 52 of file simpar_types.F.

◆ ensemble

integer simpar_types::simpar_type::ensemble

Definition at line 53 of file simpar_types.F.

◆ constraint

logical simpar_types::simpar_type::constraint

Definition at line 54 of file simpar_types.F.

◆ annealing

logical simpar_types::simpar_type::annealing

Definition at line 55 of file simpar_types.F.

◆ annealing_cell

logical simpar_types::simpar_type::annealing_cell

Definition at line 56 of file simpar_types.F.

◆ temperature_annealing

logical simpar_types::simpar_type::temperature_annealing

Definition at line 57 of file simpar_types.F.

◆ dump_lm

logical simpar_types::simpar_type::dump_lm

Definition at line 58 of file simpar_types.F.

◆ angvel_zero

logical simpar_types::simpar_type::angvel_zero

Definition at line 59 of file simpar_types.F.

◆ variable_dt

logical simpar_types::simpar_type::variable_dt

Definition at line 60 of file simpar_types.F.

◆ nfree

integer simpar_types::simpar_type::nfree

Definition at line 61 of file simpar_types.F.

◆ nfree_rot_transl

integer simpar_types::simpar_type::nfree_rot_transl

Definition at line 61 of file simpar_types.F.

◆ info_constraint

integer simpar_types::simpar_type::info_constraint

Definition at line 62 of file simpar_types.F.

◆ lagrange_multipliers

integer simpar_types::simpar_type::lagrange_multipliers

Definition at line 63 of file simpar_types.F.

◆ tau_cell

real(kind=dp) simpar_types::simpar_type::tau_cell

Definition at line 64 of file simpar_types.F.

◆ shake_tol

real(kind=dp) simpar_types::simpar_type::shake_tol

Definition at line 66 of file simpar_types.F.

◆ roll_tol

real(kind=dp) simpar_types::simpar_type::roll_tol

Definition at line 66 of file simpar_types.F.

◆ gamma

real(kind=dp) simpar_types::simpar_type::gamma

Definition at line 68 of file simpar_types.F.

◆ noisy_gamma

real(kind=dp) simpar_types::simpar_type::noisy_gamma

Definition at line 69 of file simpar_types.F.

◆ shadow_gamma

real(kind=dp) simpar_types::simpar_type::shadow_gamma

Definition at line 70 of file simpar_types.F.

◆ var_w

real(kind=dp) simpar_types::simpar_type::var_w

Definition at line 71 of file simpar_types.F.

◆ multi_time_switch

logical simpar_types::simpar_type::multi_time_switch

Definition at line 73 of file simpar_types.F.

◆ do_respa

logical simpar_types::simpar_type::do_respa

Definition at line 73 of file simpar_types.F.

◆ n_time_steps

integer simpar_types::simpar_type::n_time_steps

Definition at line 74 of file simpar_types.F.

◆ temp_sh_ext

real(kind=dp) simpar_types::simpar_type::temp_sh_ext

Definition at line 76 of file simpar_types.F.

◆ temp_sh_tol

real(kind=dp) simpar_types::simpar_type::temp_sh_tol

Definition at line 77 of file simpar_types.F.

◆ temperature_per_kind

logical simpar_types::simpar_type::temperature_per_kind

Definition at line 78 of file simpar_types.F.

◆ scale_temperature_per_kind

logical simpar_types::simpar_type::scale_temperature_per_kind

Definition at line 79 of file simpar_types.F.

◆ do_thermal_region

logical simpar_types::simpar_type::do_thermal_region

Definition at line 80 of file simpar_types.F.

◆ temp_slow

real(kind=dp) simpar_types::simpar_type::temp_slow

Definition at line 82 of file simpar_types.F.

◆ temp_fast

real(kind=dp) simpar_types::simpar_type::temp_fast

Definition at line 83 of file simpar_types.F.

◆ temp_tol_fast

real(kind=dp) simpar_types::simpar_type::temp_tol_fast

Definition at line 84 of file simpar_types.F.

◆ temp_tol_slow

real(kind=dp) simpar_types::simpar_type::temp_tol_slow

Definition at line 84 of file simpar_types.F.

◆ n_resp_fast

integer simpar_types::simpar_type::n_resp_fast

Definition at line 85 of file simpar_types.F.

◆ soften_nsteps

integer simpar_types::simpar_type::soften_nsteps

Definition at line 87 of file simpar_types.F.

◆ soften_alpha

real(kind=dp) simpar_types::simpar_type::soften_alpha

Definition at line 88 of file simpar_types.F.

◆ soften_delta

real(kind=dp) simpar_types::simpar_type::soften_delta

Definition at line 89 of file simpar_types.F.

◆ initialization_method

integer simpar_types::simpar_type::initialization_method

Definition at line 91 of file simpar_types.F.

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

simpar_types.F

Data Fields

Detailed Description

Field Documentation

◆ nsteps

◆ max_steps

◆ dt

◆ dt_fact

◆ dr_tol

◆ dsc_tol

◆ temp_ext

◆ temp_baro_ext

◆ temp_baro

◆ temp_tol

◆ temp_baro_tol

◆ p_ext

◆ cmass

◆ cmass_nph

◆ v0

◆ e0

◆ v_shock

◆ p0

◆ f_annealing

◆ f_annealing_cell

◆ f_temperature_annealing

◆ gamma_nph

◆ ensemble

◆ constraint

◆ annealing

◆ annealing_cell

◆ temperature_annealing

◆ dump_lm

◆ angvel_zero

◆ variable_dt

◆ nfree

◆ nfree_rot_transl

◆ info_constraint

◆ lagrange_multipliers

◆ tau_cell

◆ shake_tol

◆ roll_tol

◆ gamma

◆ noisy_gamma

◆ shadow_gamma

◆ var_w

◆ multi_time_switch

◆ do_respa

◆ n_time_steps

◆ temp_sh_ext

◆ temp_sh_tol

◆ temperature_per_kind

◆ scale_temperature_per_kind

◆ do_thermal_region

◆ temp_slow

◆ temp_fast

◆ temp_tol_fast

◆ temp_tol_slow

◆ n_resp_fast

◆ soften_nsteps

◆ soften_alpha

◆ soften_delta

◆ initialization_method