17 #include "./base/base_uses.f90"
34 REAL(KIND=
dp) :: dt_fact
35 REAL(KIND=
dp) :: dr_tol
36 REAL(KIND=
dp) :: dsc_tol
37 REAL(KIND=
dp) :: temp_ext
38 REAL(KIND=
dp) :: temp_baro_ext
39 REAL(KIND=
dp) :: temp_baro
40 REAL(KIND=
dp) :: temp_tol
41 REAL(KIND=
dp) :: temp_baro_tol
42 REAL(KIND=
dp) :: p_ext
43 REAL(KIND=
dp) :: cmass
44 REAL(KIND=
dp) :: cmass_nph
47 REAL(KIND=
dp) :: v_shock
49 REAL(KIND=
dp) :: f_annealing
50 REAL(KIND=
dp) :: f_annealing_cell
51 REAL(KIND=
dp) :: f_temperature_annealing
52 REAL(KIND=
dp) :: gamma_nph
56 LOGICAL :: annealing_cell
57 LOGICAL :: temperature_annealing
59 LOGICAL :: angvel_zero
60 LOGICAL :: variable_dt
61 INTEGER :: nfree, nfree_rot_transl
62 INTEGER :: info_constraint
63 INTEGER :: lagrange_multipliers
64 REAL(KIND=
dp) :: tau_cell
66 REAL(KIND=
dp) :: shake_tol, roll_tol
69 REAL(KIND=
dp) :: noisy_gamma
70 REAL(KIND=
dp) :: shadow_gamma
71 REAL(KIND=
dp) :: var_w
73 LOGICAL :: multi_time_switch, do_respa
74 INTEGER :: n_time_steps
76 REAL(KIND=
dp) :: temp_sh_ext
77 REAL(KIND=
dp) :: temp_sh_tol
78 LOGICAL :: temperature_per_kind
79 LOGICAL :: scale_temperature_per_kind
80 LOGICAL :: do_thermal_region
82 REAL(KIND=
dp) :: temp_slow
83 REAL(KIND=
dp) :: temp_fast
84 REAL(KIND=
dp) :: temp_tol_fast, temp_tol_slow
85 INTEGER :: n_resp_fast
87 INTEGER :: soften_nsteps
88 REAL(KIND=
dp) :: soften_alpha
89 REAL(KIND=
dp) :: soften_delta
91 INTEGER :: initialization_method
94 PUBLIC :: simpar_type, &
97 CHARACTER(len=*),
PARAMETER,
PRIVATE :: moduleN =
'simpar_types'
106 TYPE(simpar_type),
POINTER :: simpar
108 cpassert(.NOT.
ASSOCIATED(simpar))
118 TYPE(simpar_type),
POINTER :: simpar
120 cpassert(
ASSOCIATED(simpar))
Calculation of the incomplete Gamma function F_n(t) for multi-center integrals over Cartesian Gaussia...
Defines the basic variable types.
integer, parameter, public dp
Type for storing MD parameters.
subroutine, public release_simpar_type(simpar)
Releases the simulation parameters type.
subroutine, public create_simpar_type(simpar)
Creates the simulation parameters type.