simpar_types::simpar_type Struct Reference

Simulation parameter type for molecular dynamics. More...

Collaboration diagram for simpar_types::simpar_type:

List of all members.

Private Attributes
INTEGER	nsteps
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)	gamma_nph
INTEGER	ensemble
LOGICAL	constraint
LOGICAL	annealing
LOGICAL	annealing_cell
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

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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 28 of file simpar_types.f90.

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Member Data Documentation

LOGICAL simpar_types::simpar_type::angvel_zero [private]

Definition at line 54 of file simpar_types.f90.

LOGICAL simpar_types::simpar_type::annealing [private]

Definition at line 51 of file simpar_types.f90.

LOGICAL simpar_types::simpar_type::annealing_cell [private]

Definition at line 52 of file simpar_types.f90.

REAL (KIND=dp) simpar_types::simpar_type::cmass [private]

Definition at line 40 of file simpar_types.f90.

REAL (KIND=dp) simpar_types::simpar_type::cmass_nph [private]

Definition at line 41 of file simpar_types.f90.

LOGICAL simpar_types::simpar_type::constraint [private]

Definition at line 50 of file simpar_types.f90.

LOGICAL simpar_types::simpar_type::do_respa [private]

Definition at line 68 of file simpar_types.f90.

LOGICAL simpar_types::simpar_type::do_thermal_region [private]

Definition at line 75 of file simpar_types.f90.

REAL (KIND=dp) simpar_types::simpar_type::dr_tol [private]

Definition at line 32 of file simpar_types.f90.

REAL (KIND=dp) simpar_types::simpar_type::dsc_tol [private]

Definition at line 33 of file simpar_types.f90.

REAL (KIND=dp) simpar_types::simpar_type::dt [private]

Definition at line 30 of file simpar_types.f90.

REAL (KIND=dp) simpar_types::simpar_type::dt_fact [private]

Definition at line 31 of file simpar_types.f90.

LOGICAL simpar_types::simpar_type::dump_lm [private]

Definition at line 53 of file simpar_types.f90.

REAL (KIND=dp) simpar_types::simpar_type::e0 [private]

Definition at line 43 of file simpar_types.f90.

INTEGER simpar_types::simpar_type::ensemble [private]

Definition at line 49 of file simpar_types.f90.

REAL (KIND=dp) simpar_types::simpar_type::f_annealing [private]

Definition at line 46 of file simpar_types.f90.

REAL (KIND=dp) simpar_types::simpar_type::f_annealing_cell [private]

Definition at line 47 of file simpar_types.f90.

REAL (KIND=dp) simpar_types::simpar_type::gamma [private]

Definition at line 63 of file simpar_types.f90.

REAL (KIND=dp) simpar_types::simpar_type::gamma_nph [private]

Definition at line 48 of file simpar_types.f90.

INTEGER simpar_types::simpar_type::info_constraint [private]

Definition at line 57 of file simpar_types.f90.

INTEGER simpar_types::simpar_type::lagrange_multipliers [private]

Definition at line 58 of file simpar_types.f90.

LOGICAL simpar_types::simpar_type::multi_time_switch [private]

Definition at line 68 of file simpar_types.f90.

INTEGER simpar_types::simpar_type::n_resp_fast [private]

Definition at line 81 of file simpar_types.f90.

INTEGER simpar_types::simpar_type::n_time_steps [private]

Definition at line 69 of file simpar_types.f90.

INTEGER simpar_types::simpar_type::nfree [private]

Definition at line 56 of file simpar_types.f90.

INTEGER simpar_types::simpar_type::nfree_rot_transl [private]

Definition at line 56 of file simpar_types.f90.

REAL (KIND=dp) simpar_types::simpar_type::noisy_gamma [private]

Definition at line 64 of file simpar_types.f90.

INTEGER simpar_types::simpar_type::nsteps [private]

Definition at line 29 of file simpar_types.f90.

REAL (KIND=dp) simpar_types::simpar_type::p0 [private]

Definition at line 45 of file simpar_types.f90.

REAL (KIND=dp) simpar_types::simpar_type::p_ext [private]

Definition at line 39 of file simpar_types.f90.

REAL (KIND=dp) simpar_types::simpar_type::roll_tol [private]

Definition at line 61 of file simpar_types.f90.

LOGICAL simpar_types::simpar_type::scale_temperature_per_kind [private]

Definition at line 74 of file simpar_types.f90.

REAL (KIND=dp) simpar_types::simpar_type::shadow_gamma [private]

Definition at line 65 of file simpar_types.f90.

REAL (KIND=dp) simpar_types::simpar_type::shake_tol [private]

Definition at line 61 of file simpar_types.f90.

REAL (KIND=dp) simpar_types::simpar_type::tau_cell [private]

Definition at line 59 of file simpar_types.f90.

REAL (KIND=dp) simpar_types::simpar_type::temp_baro [private]

Definition at line 36 of file simpar_types.f90.

REAL (KIND=dp) simpar_types::simpar_type::temp_baro_ext [private]

Definition at line 35 of file simpar_types.f90.

REAL (KIND=dp) simpar_types::simpar_type::temp_baro_tol [private]

Definition at line 38 of file simpar_types.f90.

REAL (KIND=dp) simpar_types::simpar_type::temp_ext [private]

Definition at line 34 of file simpar_types.f90.

REAL (KIND=dp) simpar_types::simpar_type::temp_fast [private]

Definition at line 79 of file simpar_types.f90.

REAL (KIND=dp) simpar_types::simpar_type::temp_sh_ext [private]

Definition at line 71 of file simpar_types.f90.

REAL (KIND=dp) simpar_types::simpar_type::temp_sh_tol [private]

Definition at line 72 of file simpar_types.f90.

REAL (KIND=dp) simpar_types::simpar_type::temp_slow [private]

Definition at line 78 of file simpar_types.f90.

REAL (KIND=dp) simpar_types::simpar_type::temp_tol [private]

Definition at line 37 of file simpar_types.f90.

REAL (KIND=dp) simpar_types::simpar_type::temp_tol_fast [private]

Definition at line 80 of file simpar_types.f90.

REAL (KIND=dp) simpar_types::simpar_type::temp_tol_slow [private]

Definition at line 80 of file simpar_types.f90.

LOGICAL simpar_types::simpar_type::temperature_per_kind [private]

Definition at line 73 of file simpar_types.f90.

REAL (KIND=dp) simpar_types::simpar_type::v0 [private]

Definition at line 42 of file simpar_types.f90.

REAL (KIND=dp) simpar_types::simpar_type::v_shock [private]

Definition at line 44 of file simpar_types.f90.

REAL (KIND=dp) simpar_types::simpar_type::var_w [private]

Definition at line 66 of file simpar_types.f90.

LOGICAL simpar_types::simpar_type::variable_dt [private]

Definition at line 55 of file simpar_types.f90.

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

• simpar_types.f90