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 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(18) :: 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 :
50 : CHARACTER(LEN=default_path_length), PARAMETER, PUBLIC, DIMENSION(18) :: each_desc_labels = [ &
51 : "Iteration level for __ROOT__ (fictitious iteration level) ", &
52 : "Iteration level for an ENERGY/ENERGY_FORCE calculation. ", &
53 : "Iteration level for POWELL based optimization steps. ", &
54 : "Iteration level for the SCF steps. ", &
55 : "Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF steps. ", &
56 : "Iteration level for the MD steps. ", &
57 : "Iteration level for the Path integral md steps. ", &
58 : "Iteration level for the METADYNAMICS steps (number of hills added). ", &
59 : "Iteration level for the Geometry optimization steps. ", &
60 : "Iteration level for the Rotational optimization steps in the Dimer calculation.", &
61 : "Iteration level for the Cell optimization steps. ", &
62 : "Iteration level for the BAND calculation steps ", &
63 : "Iteration level for the Energy Perturbation (EP) linear solver ", &
64 : "Iteration level for the solution of the coefficients of the splines ", &
65 : "Iteration level for the evaluation of the Replica Environment ", &
66 : "Iteration level for the Basis Set Superposition Error (BSSE) calculation ", &
67 : "Iteration level for the Shell-Core distances optimization steps ", &
68 : "Iteration level for the Time-Dependent Density Functional Theory SCF steps. "]
69 :
70 : ! **************************************************************************************************
71 : !> \brief contains the information about the current state of the program
72 : !> to be able to decide if output is necessary
73 : !> \author fawzi
74 : ! **************************************************************************************************
75 : TYPE cp_iteration_info_type
76 : INTEGER :: ref_count = -1
77 : INTEGER :: print_level = -1, n_rlevel = -1
78 : INTEGER, DIMENSION(:), POINTER :: iteration => NULL()
79 : LOGICAL, DIMENSION(:), POINTER :: last_iter => NULL()
80 : CHARACTER(len=default_string_length) :: project_name = ""
81 : CHARACTER(LEN=default_string_length), &
82 : DIMENSION(:), POINTER :: level_name => NULL()
83 : END TYPE cp_iteration_info_type
84 :
85 : CONTAINS
86 :
87 : ! **************************************************************************************************
88 : !> \brief creates an output info object
89 : !> \param iteration_info the object to create
90 : !> \param project_name name of the project, used to create the filenames
91 : !> \author fawzi
92 : ! **************************************************************************************************
93 21090 : PURE SUBROUTINE cp_iteration_info_create(iteration_info, project_name)
94 : TYPE(cp_iteration_info_type), POINTER :: iteration_info
95 : CHARACTER(len=*), INTENT(in) :: project_name
96 :
97 0 : ALLOCATE (iteration_info)
98 :
99 21090 : iteration_info%ref_count = 1
100 21090 : iteration_info%print_level = 2
101 21090 : iteration_info%n_rlevel = 1
102 21090 : iteration_info%project_name = project_name
103 63270 : ALLOCATE (iteration_info%iteration(iteration_info%n_rlevel))
104 63270 : ALLOCATE (iteration_info%level_name(iteration_info%n_rlevel))
105 63270 : ALLOCATE (iteration_info%last_iter(iteration_info%n_rlevel))
106 21090 : iteration_info%iteration(iteration_info%n_rlevel) = 1
107 21090 : iteration_info%level_name(iteration_info%n_rlevel) = "__ROOT__"
108 21090 : iteration_info%last_iter(iteration_info%n_rlevel) = .FALSE.
109 :
110 21090 : END SUBROUTINE cp_iteration_info_create
111 :
112 : ! **************************************************************************************************
113 : !> \brief retains the iteration_info (see doc/ReferenceCounting.html)
114 : !> \param iteration_info the iteration_info to retain
115 : !> \author fawzi
116 : ! **************************************************************************************************
117 39997 : SUBROUTINE cp_iteration_info_retain(iteration_info)
118 : TYPE(cp_iteration_info_type), INTENT(INOUT) :: iteration_info
119 :
120 : CHARACTER(len=*), PARAMETER :: routineN = 'cp_iteration_info_retain', &
121 : routineP = moduleN//':'//routineN
122 :
123 39997 : IF (iteration_info%ref_count <= 0) THEN
124 0 : CPABORT(routineP//" iteration_info%ref_counf<=0")
125 : END IF
126 39997 : iteration_info%ref_count = iteration_info%ref_count + 1
127 39997 : END SUBROUTINE cp_iteration_info_retain
128 :
129 : ! **************************************************************************************************
130 : !> \brief releases the iteration_info (see doc/ReferenceCounting.html)
131 : !> \param iteration_info the iteration_info to release
132 : !> \author fawzi
133 : ! **************************************************************************************************
134 61087 : SUBROUTINE cp_iteration_info_release(iteration_info)
135 : TYPE(cp_iteration_info_type), POINTER :: iteration_info
136 :
137 : CHARACTER(len=*), PARAMETER :: routineN = 'cp_iteration_info_release', &
138 : routineP = moduleN//':'//routineN
139 :
140 61087 : IF (ASSOCIATED(iteration_info)) THEN
141 61087 : IF (iteration_info%ref_count <= 0) THEN
142 0 : CPABORT(routineP//" iteration_info%ref_counf<=0")
143 : END IF
144 61087 : iteration_info%ref_count = iteration_info%ref_count - 1
145 61087 : IF (iteration_info%ref_count == 0) THEN
146 21090 : IF (ASSOCIATED(iteration_info%iteration)) THEN
147 21090 : DEALLOCATE (iteration_info%iteration)
148 : END IF
149 21090 : IF (ASSOCIATED(iteration_info%last_iter)) THEN
150 21090 : DEALLOCATE (iteration_info%last_iter)
151 : END IF
152 21090 : IF (ASSOCIATED(iteration_info%level_name)) THEN
153 21090 : DEALLOCATE (iteration_info%level_name)
154 : END IF
155 21090 : DEALLOCATE (iteration_info)
156 : END IF
157 : END IF
158 61087 : END SUBROUTINE cp_iteration_info_release
159 :
160 : ! **************************************************************************************************
161 : !> \brief Copies iterations info of an iteration info into another iteration info
162 : !> \param iteration_info_in the iteration_info to be copied
163 : !> \param iteration_info_out the iteration_info results of the copy
164 : !> \author Teodoro Laino [tlaino]
165 : ! **************************************************************************************************
166 738 : SUBROUTINE cp_iteration_info_copy_iter(iteration_info_in, iteration_info_out)
167 : TYPE(cp_iteration_info_type), INTENT(INOUT) :: iteration_info_in, iteration_info_out
168 :
169 : CHARACTER(len=*), PARAMETER :: routineN = 'cp_iteration_info_copy_iter', &
170 : routineP = moduleN//':'//routineN
171 :
172 : INTEGER :: i
173 :
174 738 : IF (iteration_info_in%ref_count <= 0) THEN
175 0 : CPABORT(routineP//" iteration_info_in%ref_counf<=0")
176 : END IF
177 :
178 738 : iteration_info_out%n_rlevel = iteration_info_in%n_rlevel
179 :
180 738 : DEALLOCATE (iteration_info_out%iteration)
181 738 : i = SIZE(iteration_info_in%iteration)
182 2214 : ALLOCATE (iteration_info_out%iteration(i))
183 2214 : iteration_info_out%iteration = iteration_info_in%iteration
184 :
185 738 : DEALLOCATE (iteration_info_out%last_iter)
186 738 : i = SIZE(iteration_info_in%last_iter)
187 2214 : ALLOCATE (iteration_info_out%last_iter(i))
188 2214 : iteration_info_out%last_iter = iteration_info_in%last_iter
189 :
190 738 : DEALLOCATE (iteration_info_out%level_name)
191 738 : i = SIZE(iteration_info_in%level_name)
192 2214 : ALLOCATE (iteration_info_out%level_name(i))
193 2214 : iteration_info_out%level_name = iteration_info_in%level_name
194 :
195 738 : END SUBROUTINE cp_iteration_info_copy_iter
196 :
197 0 : END MODULE cp_iter_types
198 :
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