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cp_iter_types.F
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1!--------------------------------------------------------------------------------------------------!
2! CP2K: A general program to perform molecular dynamics simulations !
3! Copyright 2000-2024 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! **************************************************************************************************
11MODULE 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
85CONTAINS
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 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 ALLOCATE (iteration_info)
98
99 iteration_info%ref_count = 1
100 iteration_info%print_level = 2
101 iteration_info%n_rlevel = 1
102 iteration_info%project_name = project_name
103 ALLOCATE (iteration_info%iteration(iteration_info%n_rlevel))
104 ALLOCATE (iteration_info%level_name(iteration_info%n_rlevel))
105 ALLOCATE (iteration_info%last_iter(iteration_info%n_rlevel))
106 iteration_info%iteration(iteration_info%n_rlevel) = 1
107 iteration_info%level_name(iteration_info%n_rlevel) = "__ROOT__"
108 iteration_info%last_iter(iteration_info%n_rlevel) = .false.
109
110 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 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 IF (iteration_info%ref_count <= 0) THEN
124 cpabort(routinep//" iteration_info%ref_counf<=0")
125 END IF
126 iteration_info%ref_count = iteration_info%ref_count + 1
127 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 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 IF (ASSOCIATED(iteration_info)) THEN
141 IF (iteration_info%ref_count <= 0) THEN
142 cpabort(routinep//" iteration_info%ref_counf<=0")
143 END IF
144 iteration_info%ref_count = iteration_info%ref_count - 1
145 IF (iteration_info%ref_count == 0) THEN
146 IF (ASSOCIATED(iteration_info%iteration)) THEN
147 DEALLOCATE (iteration_info%iteration)
148 END IF
149 IF (ASSOCIATED(iteration_info%last_iter)) THEN
150 DEALLOCATE (iteration_info%last_iter)
151 END IF
152 IF (ASSOCIATED(iteration_info%level_name)) THEN
153 DEALLOCATE (iteration_info%level_name)
154 END IF
155 DEALLOCATE (iteration_info)
156 END IF
157 END IF
158 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 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 IF (iteration_info_in%ref_count <= 0) THEN
175 cpabort(routinep//" iteration_info_in%ref_counf<=0")
176 END IF
177
178 iteration_info_out%n_rlevel = iteration_info_in%n_rlevel
179
180 DEALLOCATE (iteration_info_out%iteration)
181 i = SIZE(iteration_info_in%iteration)
182 ALLOCATE (iteration_info_out%iteration(i))
183 iteration_info_out%iteration = iteration_info_in%iteration
184
185 DEALLOCATE (iteration_info_out%last_iter)
186 i = SIZE(iteration_info_in%last_iter)
187 ALLOCATE (iteration_info_out%last_iter(i))
188 iteration_info_out%last_iter = iteration_info_in%last_iter
189
190 DEALLOCATE (iteration_info_out%level_name)
191 i = SIZE(iteration_info_in%level_name)
192 ALLOCATE (iteration_info_out%level_name(i))
193 iteration_info_out%level_name = iteration_info_in%level_name
194
195 END SUBROUTINE cp_iteration_info_copy_iter
196
197END MODULE cp_iter_types
198
cp_iter_types
Collection of routines to handle the iteration info.
Definition cp_iter_types.F:11
cp_iter_types::cp_iteration_info_copy_iter
subroutine, public cp_iteration_info_copy_iter(iteration_info_in, iteration_info_out)
Copies iterations info of an iteration info into another iteration info.
Definition cp_iter_types.F:167
cp_iter_types::cp_iteration_info_create
pure subroutine, public cp_iteration_info_create(iteration_info, project_name)
creates an output info object
Definition cp_iter_types.F:94
cp_iter_types::each_possible_labels
character(len=default_path_length), dimension(18), parameter, public each_possible_labels
Definition cp_iter_types.F:30
cp_iter_types::cp_iteration_info_retain
subroutine, public cp_iteration_info_retain(iteration_info)
retains the iteration_info (see doc/ReferenceCounting.html)
Definition cp_iter_types.F:118
cp_iter_types::cp_iteration_info_release
subroutine, public cp_iteration_info_release(iteration_info)
releases the iteration_info (see doc/ReferenceCounting.html)
Definition cp_iter_types.F:135
cp_iter_types::each_desc_labels
character(len=default_path_length), dimension(18), parameter, public each_desc_labels
Definition cp_iter_types.F:50
kinds
Defines the basic variable types.
Definition kinds.F:23
kinds::default_string_length
integer, parameter, public default_string_length
Definition kinds.F:57
kinds::default_path_length
integer, parameter, public default_path_length
Definition kinds.F:58
cp_iter_types::cp_iteration_info_type
contains the information about the current state of the program to be able to decide if output is nec...
Definition cp_iter_types.F:75