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 initialization of the reftraj structure used to analyse
10 : !> previously generated trajectories
11 : !> \par History
12 : !> Created 10-07 [MI]
13 : !> \author MI
14 : ! **************************************************************************************************
15 : MODULE reftraj_types
16 :
17 : USE cp_parser_types, ONLY: cp_parser_type,&
18 : parser_create,&
19 : parser_release
20 : USE input_section_types, ONLY: section_vals_type,&
21 : section_vals_val_get
22 : USE kinds, ONLY: default_path_length,&
23 : dp
24 : USE message_passing, ONLY: mp_para_env_type
25 : #include "../base/base_uses.f90"
26 :
27 : IMPLICIT NONE
28 :
29 : PRIVATE
30 : PUBLIC :: reftraj_type, reftraj_msd_type, &
31 : create_reftraj, release_reftraj
32 :
33 : INTEGER, PARAMETER, PUBLIC :: REFTRAJ_EVAL_NONE = 101
34 : INTEGER, PARAMETER, PUBLIC :: REFTRAJ_EVAL_ENERGY = 102
35 : INTEGER, PARAMETER, PUBLIC :: REFTRAJ_EVAL_ENERGY_FORCES = 103
36 :
37 : ! **************************************************************************************************
38 : !> \brief parameters related to the analysis of previously generated trajecorties
39 : !> \author MI
40 : ! **************************************************************************************************
41 : TYPE reftraj_info_type
42 : INTEGER :: first_snapshot = 0
43 : INTEGER :: last_snapshot = 0
44 : INTEGER :: stride = 0
45 : INTEGER :: eval = REFTRAJ_EVAL_NONE
46 : LOGICAL :: variable_volume = .FALSE.
47 : LOGICAL :: msd = .FALSE.
48 : TYPE(cp_parser_type), POINTER :: traj_parser => NULL()
49 : TYPE(cp_parser_type), POINTER :: cell_parser => NULL()
50 : END TYPE reftraj_info_type
51 :
52 : ! **************************************************************************************************
53 : TYPE reftraj_msd_type
54 : LOGICAL :: disp_atom = .FALSE., msd_kind = .FALSE., msd_molecule = .FALSE., msd_region = .FALSE.
55 : INTEGER :: num_disp_atom = 0, ref0_unit = 0
56 : INTEGER, POINTER, DIMENSION(:) :: disp_atom_index => NULL()
57 : REAL(KIND=dp) :: disp_atom_tol = 0.0_dp, drcom(3) = 0.0_dp, ref0_com(3) = 0.0_dp, total_mass = 0.0_dp
58 : REAL(KIND=dp), POINTER, DIMENSION(:, :) :: disp_atom_dr => NULL()
59 : REAL(KIND=dp), POINTER, DIMENSION(:, :) :: ref0_pos => NULL()
60 : REAL(KIND=dp), POINTER, DIMENSION(:, :) :: ref0_com_molecule => NULL()
61 : REAL(KIND=dp), POINTER, DIMENSION(:, :) :: val_msd_kind => NULL()
62 : REAL(KIND=dp), POINTER, DIMENSION(:, :) :: val_msd_molecule => NULL()
63 : REAL(KIND=dp), POINTER, DIMENSION(:, :) :: val_msd_region => NULL()
64 : END TYPE reftraj_msd_type
65 :
66 : ! **************************************************************************************************
67 : TYPE reftraj_type
68 : INTEGER :: itimes = 0
69 : INTEGER :: itimes0 = 0
70 : INTEGER :: isnap = 0
71 : INTEGER :: natom = 0
72 : LOGICAL :: init = .FALSE.
73 : REAL(KIND=dp) :: epot = 0.0_dp, epot0 = 0.0_dp, time = 0.0_dp, time0 = 0.0_dp
74 : TYPE(reftraj_info_type), POINTER :: info => NULL()
75 : TYPE(reftraj_msd_type), POINTER :: msd => NULL()
76 : END TYPE reftraj_type
77 :
78 : CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'reftraj_types'
79 :
80 : CONTAINS
81 :
82 : ! **************************************************************************************************
83 : !> \brief ...
84 : !> \param reftraj ...
85 : !> \param reftraj_section ...
86 : !> \param para_env ...
87 : ! **************************************************************************************************
88 114 : SUBROUTINE create_reftraj(reftraj, reftraj_section, para_env)
89 :
90 : TYPE(reftraj_type), INTENT(OUT) :: reftraj
91 : TYPE(section_vals_type), POINTER :: reftraj_section
92 : TYPE(mp_para_env_type), POINTER :: para_env
93 :
94 : CHARACTER(LEN=default_path_length) :: filename
95 : LOGICAL :: old_eval_ef, old_eval_forces
96 :
97 : NULLIFY (reftraj%info)
98 : NULLIFY (reftraj%msd)
99 :
100 38 : ALLOCATE (reftraj%info)
101 : NULLIFY (reftraj%info%traj_parser)
102 : NULLIFY (reftraj%info%cell_parser)
103 :
104 : ! Initialize parser for trajectory
105 38 : CALL section_vals_val_get(reftraj_section, "TRAJ_FILE_NAME", c_val=filename)
106 114 : ALLOCATE (reftraj%info%traj_parser)
107 38 : CALL parser_create(reftraj%info%traj_parser, filename, para_env=para_env)
108 :
109 38 : CALL section_vals_val_get(reftraj_section, "VARIABLE_VOLUME", l_val=reftraj%info%variable_volume)
110 38 : IF (reftraj%info%variable_volume) THEN
111 : ! In case requested initialize parser for cell
112 10 : CALL section_vals_val_get(reftraj_section, "CELL_FILE_NAME", c_val=filename)
113 30 : ALLOCATE (reftraj%info%cell_parser)
114 10 : CALL parser_create(reftraj%info%cell_parser, filename, para_env=para_env)
115 : END IF
116 :
117 38 : CALL section_vals_val_get(reftraj_section, "FIRST_SNAPSHOT", i_val=reftraj%info%first_snapshot)
118 38 : CALL section_vals_val_get(reftraj_section, "LAST_SNAPSHOT", i_val=reftraj%info%last_snapshot)
119 38 : CALL section_vals_val_get(reftraj_section, "STRIDE", i_val=reftraj%info%stride)
120 38 : CALL section_vals_val_get(reftraj_section, "EVAL", i_val=reftraj%info%eval)
121 :
122 : ! Read deprecated keywords to retain backwards compatibility.
123 : ! For details see: https://github.com/cp2k/cp2k/issues/894
124 38 : CALL section_vals_val_get(reftraj_section, "EVAL_ENERGY_FORCES", l_val=old_eval_ef)
125 38 : CALL section_vals_val_get(reftraj_section, "EVAL_FORCES", l_val=old_eval_forces)
126 38 : IF (old_eval_ef) reftraj%info%eval = REFTRAJ_EVAL_ENERGY
127 38 : IF (old_eval_forces) reftraj%info%eval = REFTRAJ_EVAL_ENERGY_FORCES
128 :
129 : CALL section_vals_val_get(reftraj_section, "MSD%_SECTION_PARAMETERS_", &
130 38 : l_val=reftraj%info%msd)
131 :
132 38 : END SUBROUTINE create_reftraj
133 :
134 : ! **************************************************************************************************
135 : !> \brief ...
136 : !> \param reftraj ...
137 : !> \par History
138 : !> 10.2007 created
139 : !> \author MI
140 : ! **************************************************************************************************
141 38 : SUBROUTINE release_reftraj(reftraj)
142 :
143 : TYPE(reftraj_type), INTENT(INOUT) :: reftraj
144 :
145 38 : IF (ASSOCIATED(reftraj%info%traj_parser)) THEN
146 38 : CALL parser_release(reftraj%info%traj_parser)
147 38 : DEALLOCATE (reftraj%info%traj_parser)
148 : END IF
149 38 : IF (ASSOCIATED(reftraj%info%cell_parser)) THEN
150 10 : CALL parser_release(reftraj%info%cell_parser)
151 10 : DEALLOCATE (reftraj%info%cell_parser)
152 : END IF
153 38 : IF (ASSOCIATED(reftraj%info)) THEN
154 38 : DEALLOCATE (reftraj%info)
155 : END IF
156 38 : IF (ASSOCIATED(reftraj%msd)) THEN
157 2 : DEALLOCATE (reftraj%msd%ref0_pos)
158 2 : IF (reftraj%msd%msd_kind) THEN
159 2 : DEALLOCATE (reftraj%msd%val_msd_kind)
160 : END IF
161 2 : IF (reftraj%msd%msd_molecule) THEN
162 0 : DEALLOCATE (reftraj%msd%val_msd_molecule)
163 0 : DEALLOCATE (reftraj%msd%ref0_com_molecule)
164 : END IF
165 2 : IF (reftraj%msd%disp_atom) THEN
166 2 : DEALLOCATE (reftraj%msd%disp_atom_index)
167 2 : DEALLOCATE (reftraj%msd%disp_atom_dr)
168 : END IF
169 :
170 2 : DEALLOCATE (reftraj%msd)
171 : END IF
172 :
173 38 : END SUBROUTINE release_reftraj
174 :
175 0 : END MODULE reftraj_types
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