Line data Source code
1 : !--------------------------------------------------------------------------------------------------!
2 : ! CP2K: A general program to perform molecular dynamics simulations !
3 : ! Copyright 2000-2026 CP2K developers group <https://cp2k.org> !
4 : ! !
5 : ! SPDX-License-Identifier: GPL-2.0-or-later !
6 : !--------------------------------------------------------------------------------------------------!
7 :
8 : ! **************************************************************************************************
9 : !> \brief Collection of routines to handle the iteration info
10 : ! **************************************************************************************************
11 : MODULE cp_iter_types
12 : USE kinds, ONLY: default_path_length,&
13 : default_string_length
14 : #include "../base/base_uses.f90"
15 :
16 : IMPLICIT NONE
17 : PRIVATE
18 :
19 : ! iteration_info
20 : PUBLIC :: cp_iteration_info_type, &
21 : cp_iteration_info_create, &
22 : cp_iteration_info_retain, &
23 : cp_iteration_info_release, &
24 : cp_iteration_info_copy_iter
25 :
26 : CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'cp_iter_types'
27 : LOGICAL, PRIVATE, PARAMETER :: debug_this_module = .FALSE.
28 :
29 : ! When adding a new iteration level PLEASE update the following list with the proper name!
30 : CHARACTER(LEN=default_path_length), PARAMETER, PUBLIC, DIMENSION(19) :: each_possible_labels = [ &
31 : "__ROOT__ ", &
32 : "JUST_ENERGY ", &
33 : "POWELL_OPT ", &
34 : "QS_SCF ", &
35 : "XAS_SCF ", &
36 : "MD ", &
37 : "PINT ", &
38 : "METADYNAMICS ", &
39 : "GEO_OPT ", &
40 : "ROT_OPT ", &
41 : "CELL_OPT ", &
42 : "BAND ", &
43 : "EP_LIN_SOLVER ", &
44 : "SPLINE_FIND_COEFFS", &
45 : "REPLICA_EVAL ", &
46 : "BSSE ", &
47 : "SHELL_OPT ", &
48 : "TDDFT_SCF ", &
49 : "NEGF_SCF "]
50 :
51 : CHARACTER(LEN=default_path_length), PARAMETER, PUBLIC, DIMENSION(19) :: each_desc_labels = [ &
52 : "Iteration level for __ROOT__ (fictitious iteration level) ", &
53 : "Iteration level for an ENERGY/ENERGY_FORCE calculation. ", &
54 : "Iteration level for POWELL based optimization steps. ", &
55 : "Iteration level for the SCF steps. ", &
56 : "Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF steps. ", &
57 : "Iteration level for the MD steps. ", &
58 : "Iteration level for the Path integral md steps. ", &
59 : "Iteration level for the METADYNAMICS steps (number of hills added). ", &
60 : "Iteration level for the Geometry optimization steps. ", &
61 : "Iteration level for the Rotational optimization steps in the Dimer calculation.", &
62 : "Iteration level for the Cell optimization steps. ", &
63 : "Iteration level for the BAND calculation steps ", &
64 : "Iteration level for the Energy Perturbation (EP) linear solver ", &
65 : "Iteration level for the solution of the coefficients of the splines ", &
66 : "Iteration level for the evaluation of the Replica Environment ", &
67 : "Iteration level for the Basis Set Superposition Error (BSSE) calculation ", &
68 : "Iteration level for the Shell-Core distances optimization steps ", &
69 : "Iteration level for the Time-Dependent Density Functional Theory SCF steps. ", &
70 : "Iteration level for the NEGF SCF steps. "]
71 :
72 : ! **************************************************************************************************
73 : !> \brief contains the information about the current state of the program
74 : !> to be able to decide if output is necessary
75 : !> \author fawzi
76 : ! **************************************************************************************************
77 : TYPE cp_iteration_info_type
78 : INTEGER :: ref_count = -1
79 : INTEGER :: print_level = -1, n_rlevel = -1
80 : INTEGER, DIMENSION(:), POINTER :: iteration => NULL()
81 : LOGICAL, DIMENSION(:), POINTER :: last_iter => NULL()
82 : CHARACTER(len=default_string_length) :: project_name = ""
83 : CHARACTER(LEN=default_string_length), &
84 : DIMENSION(:), POINTER :: level_name => NULL()
85 : END TYPE cp_iteration_info_type
86 :
87 : CONTAINS
88 :
89 : ! **************************************************************************************************
90 : !> \brief creates an output info object
91 : !> \param iteration_info the object to create
92 : !> \param project_name name of the project, used to create the filenames
93 : !> \author fawzi
94 : ! **************************************************************************************************
95 21650 : PURE SUBROUTINE cp_iteration_info_create(iteration_info, project_name)
96 : TYPE(cp_iteration_info_type), POINTER :: iteration_info
97 : CHARACTER(len=*), INTENT(in) :: project_name
98 :
99 0 : ALLOCATE (iteration_info)
100 :
101 21650 : iteration_info%ref_count = 1
102 21650 : iteration_info%print_level = 2
103 21650 : iteration_info%n_rlevel = 1
104 21650 : iteration_info%project_name = project_name
105 64950 : ALLOCATE (iteration_info%iteration(iteration_info%n_rlevel))
106 64950 : ALLOCATE (iteration_info%level_name(iteration_info%n_rlevel))
107 64950 : ALLOCATE (iteration_info%last_iter(iteration_info%n_rlevel))
108 21650 : iteration_info%iteration(iteration_info%n_rlevel) = 1
109 21650 : iteration_info%level_name(iteration_info%n_rlevel) = "__ROOT__"
110 21650 : iteration_info%last_iter(iteration_info%n_rlevel) = .FALSE.
111 :
112 21650 : END SUBROUTINE cp_iteration_info_create
113 :
114 : ! **************************************************************************************************
115 : !> \brief retains the iteration_info (see doc/ReferenceCounting.html)
116 : !> \param iteration_info the iteration_info to retain
117 : !> \author fawzi
118 : ! **************************************************************************************************
119 41833 : SUBROUTINE cp_iteration_info_retain(iteration_info)
120 : TYPE(cp_iteration_info_type), INTENT(INOUT) :: iteration_info
121 :
122 : CHARACTER(len=*), PARAMETER :: routineN = 'cp_iteration_info_retain', &
123 : routineP = moduleN//':'//routineN
124 :
125 41833 : IF (iteration_info%ref_count <= 0) THEN
126 0 : CPABORT(routineP//" iteration_info%ref_counf<=0")
127 : END IF
128 41833 : iteration_info%ref_count = iteration_info%ref_count + 1
129 41833 : END SUBROUTINE cp_iteration_info_retain
130 :
131 : ! **************************************************************************************************
132 : !> \brief releases the iteration_info (see doc/ReferenceCounting.html)
133 : !> \param iteration_info the iteration_info to release
134 : !> \author fawzi
135 : ! **************************************************************************************************
136 63483 : SUBROUTINE cp_iteration_info_release(iteration_info)
137 : TYPE(cp_iteration_info_type), POINTER :: iteration_info
138 :
139 : CHARACTER(len=*), PARAMETER :: routineN = 'cp_iteration_info_release', &
140 : routineP = moduleN//':'//routineN
141 :
142 63483 : IF (ASSOCIATED(iteration_info)) THEN
143 63483 : IF (iteration_info%ref_count <= 0) THEN
144 0 : CPABORT(routineP//" iteration_info%ref_counf<=0")
145 : END IF
146 63483 : iteration_info%ref_count = iteration_info%ref_count - 1
147 63483 : IF (iteration_info%ref_count == 0) THEN
148 21650 : IF (ASSOCIATED(iteration_info%iteration)) THEN
149 21650 : DEALLOCATE (iteration_info%iteration)
150 : END IF
151 21650 : IF (ASSOCIATED(iteration_info%last_iter)) THEN
152 21650 : DEALLOCATE (iteration_info%last_iter)
153 : END IF
154 21650 : IF (ASSOCIATED(iteration_info%level_name)) THEN
155 21650 : DEALLOCATE (iteration_info%level_name)
156 : END IF
157 21650 : DEALLOCATE (iteration_info)
158 : END IF
159 : END IF
160 63483 : END SUBROUTINE cp_iteration_info_release
161 :
162 : ! **************************************************************************************************
163 : !> \brief Copies iterations info of an iteration info into another iteration info
164 : !> \param iteration_info_in the iteration_info to be copied
165 : !> \param iteration_info_out the iteration_info results of the copy
166 : !> \author Teodoro Laino [tlaino]
167 : ! **************************************************************************************************
168 738 : SUBROUTINE cp_iteration_info_copy_iter(iteration_info_in, iteration_info_out)
169 : TYPE(cp_iteration_info_type), INTENT(INOUT) :: iteration_info_in, iteration_info_out
170 :
171 : CHARACTER(len=*), PARAMETER :: routineN = 'cp_iteration_info_copy_iter', &
172 : routineP = moduleN//':'//routineN
173 :
174 : INTEGER :: i
175 :
176 738 : IF (iteration_info_in%ref_count <= 0) THEN
177 0 : CPABORT(routineP//" iteration_info_in%ref_counf<=0")
178 : END IF
179 :
180 738 : iteration_info_out%n_rlevel = iteration_info_in%n_rlevel
181 :
182 738 : DEALLOCATE (iteration_info_out%iteration)
183 738 : i = SIZE(iteration_info_in%iteration)
184 2214 : ALLOCATE (iteration_info_out%iteration(i))
185 2214 : iteration_info_out%iteration = iteration_info_in%iteration
186 :
187 738 : DEALLOCATE (iteration_info_out%last_iter)
188 738 : i = SIZE(iteration_info_in%last_iter)
189 2214 : ALLOCATE (iteration_info_out%last_iter(i))
190 2214 : iteration_info_out%last_iter = iteration_info_in%last_iter
191 :
192 738 : DEALLOCATE (iteration_info_out%level_name)
193 738 : i = SIZE(iteration_info_in%level_name)
194 2214 : ALLOCATE (iteration_info_out%level_name(i))
195 2214 : iteration_info_out%level_name = iteration_info_in%level_name
196 :
197 738 : END SUBROUTINE cp_iteration_info_copy_iter
198 :
199 0 : END MODULE cp_iter_types
200 :
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