Line data Source code
1 : !--------------------------------------------------------------------------------------------------!
2 : ! CP2K: A general program to perform molecular dynamics simulations !
3 : ! Copyright 2000-2025 CP2K developers group <https://cp2k.org> !
4 : ! !
5 : ! SPDX-License-Identifier: GPL-2.0-or-later !
6 : !--------------------------------------------------------------------------------------------------!
7 :
8 : ! **************************************************************************************************
9 : !> \brief Type for storing MD parameters
10 : !> \author CJM
11 : !> \author Teodoro Laino [tlaino] - University of Zurich - 10.2008
12 : !> reorganization of the original routines/modules
13 : ! **************************************************************************************************
14 : MODULE simpar_types
15 :
16 : USE kinds, ONLY: dp
17 : #include "./base/base_uses.f90"
18 :
19 : IMPLICIT NONE
20 :
21 : PRIVATE
22 :
23 : ! **************************************************************************************************
24 : !> \brief Simulation parameter type for molecular dynamics
25 : !> \par History
26 : !> created [CJM]
27 : !> \author Teodoro Laino [tlaino] - University of Zurich - 10.2008
28 : !> reorganization of the original routines/modules
29 : ! **************************************************************************************************
30 : TYPE simpar_type
31 : INTEGER :: nsteps = -1
32 : INTEGER :: max_steps = -1
33 : REAL(KIND=dp) :: dt = -1.0_dp
34 : REAL(KIND=dp) :: dt_fact = -1.0_dp
35 : REAL(KIND=dp) :: dr_tol = -1.0_dp
36 : REAL(KIND=dp) :: dsc_tol = -1.0_dp
37 : REAL(KIND=dp) :: temp_ext = -1.0_dp
38 : REAL(KIND=dp) :: temp_baro_ext = -1.0_dp
39 : REAL(KIND=dp) :: temp_baro = -1.0_dp
40 : REAL(KIND=dp) :: temp_tol = -1.0_dp
41 : REAL(KIND=dp) :: temp_baro_tol = -1.0_dp
42 : REAL(KIND=dp) :: p_ext = -1.0_dp
43 : REAL(KIND=dp) :: cmass = -1.0_dp
44 : REAL(KIND=dp) :: cmass_nph = -1.0_dp
45 : REAL(KIND=dp) :: v0 = -1.0_dp
46 : REAL(KIND=dp) :: e0 = -1.0_dp
47 : REAL(KIND=dp) :: v_shock = -1.0_dp
48 : REAL(KIND=dp) :: p0 = -1.0_dp
49 : REAL(KIND=dp) :: f_annealing = -1.0_dp
50 : REAL(KIND=dp) :: f_annealing_cell = -1.0_dp
51 : REAL(KIND=dp) :: f_temperature_annealing = -1.0_dp
52 : REAL(KIND=dp) :: gamma_nph = -1.0_dp
53 : INTEGER :: ensemble = -1
54 : LOGICAL :: constraint = .FALSE.
55 : LOGICAL :: annealing = .FALSE.
56 : LOGICAL :: annealing_cell = .FALSE.
57 : LOGICAL :: temperature_annealing = .FALSE.
58 : LOGICAL :: dump_lm = .FALSE.
59 : LOGICAL :: angvel_zero = .FALSE.
60 : LOGICAL :: variable_dt = .FALSE.
61 : INTEGER :: nfree = -1, nfree_rot_transl = -1
62 : INTEGER :: info_constraint = -1
63 : INTEGER :: lagrange_multipliers = -1
64 : REAL(KIND=dp) :: tau_cell = -1.0_dp
65 : ! Constraints Parameters
66 : REAL(KIND=dp) :: shake_tol = -1.0_dp, roll_tol = -1.0_dp
67 : ! Langevin Parameters
68 : REAL(KIND=dp) :: gamma = -1.0_dp
69 : REAL(KIND=dp) :: noisy_gamma = -1.0_dp
70 : REAL(KIND=dp) :: shadow_gamma = -1.0_dp
71 : REAL(KIND=dp) :: var_w = -1.0_dp
72 : ! RESPA Parameters
73 : LOGICAL :: multi_time_switch = .FALSE., do_respa = .FALSE.
74 : INTEGER :: n_time_steps = -1
75 : ! SHELL parameters
76 : REAL(KIND=dp) :: temp_sh_ext = -1.0_dp
77 : REAL(KIND=dp) :: temp_sh_tol = -1.0_dp
78 : LOGICAL :: temperature_per_kind = .FALSE.
79 : LOGICAL :: scale_temperature_per_kind = .FALSE.
80 : LOGICAL :: do_thermal_region = .FALSE.
81 : ! ADIABATIC parameters
82 : REAL(KIND=dp) :: temp_slow = -1.0_dp
83 : REAL(KIND=dp) :: temp_fast = -1.0_dp
84 : REAL(KIND=dp) :: temp_tol_fast = -1.0_dp, temp_tol_slow = -1.0_dp
85 : INTEGER :: n_resp_fast = -1
86 : ! Velocity softening Parameters
87 : INTEGER :: soften_nsteps = -1
88 : REAL(KIND=dp) :: soften_alpha = -1.0_dp
89 : REAL(KIND=dp) :: soften_delta = -1.0_dp
90 : ! MD initialisation method
91 : INTEGER :: initialization_method = -1
92 : END TYPE simpar_type
93 :
94 : PUBLIC :: simpar_type, &
95 : create_simpar_type, &
96 : release_simpar_type
97 : CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'simpar_types'
98 :
99 : CONTAINS
100 : ! **************************************************************************************************
101 : !> \brief Creates the simulation parameters type
102 : !> \param simpar ...
103 : !> \author Teodoro Laino
104 : ! **************************************************************************************************
105 1825 : SUBROUTINE create_simpar_type(simpar)
106 : TYPE(simpar_type), POINTER :: simpar
107 :
108 1825 : CPASSERT(.NOT. ASSOCIATED(simpar))
109 1825 : ALLOCATE (simpar)
110 1825 : END SUBROUTINE create_simpar_type
111 :
112 : ! **************************************************************************************************
113 : !> \brief Releases the simulation parameters type
114 : !> \param simpar ...
115 : !> \author Teodoro Laino
116 : ! **************************************************************************************************
117 1825 : SUBROUTINE release_simpar_type(simpar)
118 : TYPE(simpar_type), POINTER :: simpar
119 :
120 1825 : CPASSERT(ASSOCIATED(simpar))
121 1825 : DEALLOCATE (simpar)
122 1825 : END SUBROUTINE release_simpar_type
123 :
124 0 : END MODULE simpar_types
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