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fp_types.F
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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 types used in the flexible partitioning scheme
10!> \par History
11!> 04.2006 [Joost VandeVondele]
12!> \author Joost VandeVondele
13! **************************************************************************************************
14MODULE fp_types
15 USE cp_log_handling, ONLY: cp_get_default_logger,&
16 cp_logger_type
17 USE cp_output_handling, ONLY: cp_print_key_finished_output,&
18 cp_print_key_unit_nr
19 USE input_section_types, ONLY: section_vals_get,&
20 section_vals_get_subs_vals,&
21 section_vals_release,&
22 section_vals_retain,&
23 section_vals_type,&
24 section_vals_val_get
25 USE kinds, ONLY: dp
26#include "./base/base_uses.f90"
27
28 IMPLICIT NONE
29 PRIVATE
30
31 PUBLIC :: fp_type
32 PUBLIC :: fp_env_create, fp_env_release, fp_env_read, fp_env_write
33
34 CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'fp_types'
35
36! **************************************************************************************************
37 TYPE fp_type
38
39 ! input related objects
40 LOGICAL :: use_fp = .false.
41
42 INTEGER :: central_atom = -1
43 INTEGER, DIMENSION(:), POINTER :: inner_atoms => null(), outer_atoms => null()
44 REAL(kind=dp) :: inner_radius = 0.0_dp, outer_radius = 0.0_dp
45 REAL(kind=dp) :: strength = 0.0_dp, smooth_width = 0.0_dp
46 LOGICAL :: bias = .false.
47 REAL(kind=dp) :: temperature = 0.0_dp
48 TYPE(section_vals_type), POINTER :: print_section => null()
49
50 ! computed during runs
51 INTEGER :: i1 = -1, i2 = -1, o1 = -1, o2 = -1
52 REAL(kind=dp) :: ri1 = 0.0_dp, ri2 = 0.0_dp, ro1 = 0.0_dp, ro2 = 0.0_dp
53 REAL(kind=dp) :: weight = 0.0_dp, comb_weight = 0.0_dp, bias_weight = 0.0_dp
54 REAL(kind=dp) :: energy = 0.0_dp, bias_energy = 0.0_dp, restraint_energy = 0.0_dp
55 END TYPE fp_type
56
57CONTAINS
58
59! **************************************************************************************************
60!> \brief create retain release the flexible partitioning environment
61!> \param fp_env ...
62!> \par History
63!> 04.2006 created [Joost VandeVondele]
64! **************************************************************************************************
65 PURE SUBROUTINE fp_env_create(fp_env)
66 TYPE(fp_type), INTENT(OUT) :: fp_env
67
68 fp_env%use_fp = .false.
69 NULLIFY (fp_env%inner_atoms)
70 NULLIFY (fp_env%outer_atoms)
71 NULLIFY (fp_env%print_section)
72
73 END SUBROUTINE fp_env_create
74
75! **************************************************************************************************
76!> \brief ...
77!> \param fp_env ...
78! **************************************************************************************************
79 SUBROUTINE fp_env_release(fp_env)
80 TYPE(fp_type), INTENT(INOUT) :: fp_env
81
82 IF (ASSOCIATED(fp_env%inner_atoms)) DEALLOCATE (fp_env%inner_atoms)
83 IF (ASSOCIATED(fp_env%outer_atoms)) DEALLOCATE (fp_env%outer_atoms)
84 IF (ASSOCIATED(fp_env%print_section)) CALL section_vals_release(fp_env%print_section)
85 fp_env%use_fp = .false.
86
87 END SUBROUTINE fp_env_release
88
89! **************************************************************************************************
90!> \brief reads the corresponding input section and stores it in the fp_env
91!> \param fp_env ...
92!> \param fp_section ...
93!> \par History
94!> 04.2006 created [Joost VandeVondele]
95! **************************************************************************************************
96 SUBROUTINE fp_env_read(fp_env, fp_section)
97 TYPE(fp_type), INTENT(INOUT) :: fp_env
98 TYPE(section_vals_type), POINTER :: fp_section
99
100 CHARACTER(len=*), PARAMETER :: routinen = 'fp_env_read'
101
102 INTEGER :: handle
103 INTEGER, DIMENSION(:), POINTER :: tmplist
104
105 CALL timeset(routinen, handle)
106 CALL section_vals_get(fp_section, explicit=fp_env%use_fp)
107 IF (fp_env%use_fp) THEN
108 CALL section_vals_val_get(fp_section, "CENTRAL_ATOM", i_val=fp_env%central_atom)
109
110 CALL section_vals_val_get(fp_section, "INNER_ATOMS", i_vals=tmplist)
111 ALLOCATE (fp_env%inner_atoms(SIZE(tmplist, 1)))
112 fp_env%inner_atoms = tmplist
113
114 CALL section_vals_val_get(fp_section, "OUTER_ATOMS", i_vals=tmplist)
115 ALLOCATE (fp_env%outer_atoms(SIZE(tmplist, 1)))
116 fp_env%outer_atoms = tmplist
117
118 CALL section_vals_val_get(fp_section, "INNER_RADIUS", r_val=fp_env%inner_radius)
119 CALL section_vals_val_get(fp_section, "OUTER_RADIUS", r_val=fp_env%outer_radius)
120 CALL section_vals_val_get(fp_section, "STRENGTH", r_val=fp_env%strength)
121 CALL section_vals_val_get(fp_section, "SMOOTH_WIDTH", r_val=fp_env%smooth_width)
122 CALL section_vals_val_get(fp_section, "BIAS", l_val=fp_env%bias)
123 CALL section_vals_val_get(fp_section, "TEMPERATURE", r_val=fp_env%temperature)
124
125 fp_env%print_section => section_vals_get_subs_vals(fp_section, "WEIGHTS")
126 CALL section_vals_retain(fp_env%print_section)
127 END IF
128 CALL timestop(handle)
129
130 END SUBROUTINE fp_env_read
131
132! **************************************************************************************************
133!> \brief writes information concerning the fp_env to the output
134!> \param fp_env ...
135!> \param fp_section ...
136!> \par History
137!> 04.2006 created [Joost VandeVondele]
138! **************************************************************************************************
139 SUBROUTINE fp_env_write(fp_env, fp_section)
140 TYPE(fp_type), INTENT(IN) :: fp_env
141 TYPE(section_vals_type), POINTER :: fp_section
142
143 CHARACTER(len=*), PARAMETER :: routinen = 'fp_env_write'
144
145 INTEGER :: handle, output_unit
146 TYPE(cp_logger_type), POINTER :: logger
147 TYPE(section_vals_type), POINTER :: print
148
149 CALL timeset(routinen, handle)
150 logger => cp_get_default_logger()
151
152 IF (fp_env%use_fp) THEN
153 print => section_vals_get_subs_vals(fp_section, "CONTROL")
154 output_unit = cp_print_key_unit_nr(logger, print, "", extension=".Log")
155 IF (output_unit > 0) THEN
156 WRITE (unit=output_unit, fmt="(T2,A,T79,A)") &
157 "FP| Flexible partitioning is ", "ON"
158 WRITE (unit=output_unit, fmt="(T2,A,T71,I10)") &
159 "FP| Central atom ", fp_env%central_atom
160 WRITE (unit=output_unit, fmt="(T2,A,T71,I10)") &
161 "FP| number of inner atoms", SIZE(fp_env%inner_atoms, 1)
162 WRITE (unit=output_unit, fmt="(1(T2,8I8))") fp_env%inner_atoms
163 WRITE (unit=output_unit, fmt="(T2,A,T71,I10)") &
164 "FP| number of outer atoms", SIZE(fp_env%outer_atoms, 1)
165 WRITE (unit=output_unit, fmt="(1(T2,8I8))") fp_env%outer_atoms
166 WRITE (unit=output_unit, fmt="(T2,A,T61,F20.10)") &
167 "FP| inner radius [a.u.] ", fp_env%inner_radius
168 WRITE (unit=output_unit, fmt="(T2,A,T61,F20.10)") &
169 "FP| outer radius [a.u.] ", fp_env%outer_radius
170 WRITE (unit=output_unit, fmt="(T2,A,T61,F20.10)") &
171 "FP| reflecting restraint strength ", fp_env%strength
172 IF (fp_env%bias) THEN
173 WRITE (unit=output_unit, fmt="(T2,A,T79,A)") &
174 "FP| Flexible partitioning bias is ", "ON"
175 WRITE (unit=output_unit, fmt="(T2,A,T61,F20.10)") &
176 "FP| bias temperature [kT a.u.]", fp_env%temperature
177 WRITE (unit=output_unit, fmt="(T2,A,T61,F20.10)") &
178 "FP| smooth width [a.u.] ", fp_env%smooth_width
179 ELSE
180 WRITE (unit=output_unit, fmt="(T2,A,T78,A)") &
181 "FP| Flexible partitioning bias is", "OFF"
182 END IF
183 END IF
184 CALL cp_print_key_finished_output(output_unit, logger, print, "")
185 END IF
186 CALL timestop(handle)
187
188 END SUBROUTINE fp_env_write
189
190END MODULE fp_types
cp_log_handling
various routines to log and control the output. The idea is that decisions about where to log should ...
Definition cp_log_handling.F:41
cp_log_handling::cp_get_default_logger
type(cp_logger_type) function, pointer, public cp_get_default_logger()
returns the default logger
Definition cp_log_handling.F:234
cp_output_handling
routines to handle the output, The idea is to remove the decision of wheter to output and what to out...
Definition cp_output_handling.F:25
cp_output_handling::cp_print_key_unit_nr
integer function, public cp_print_key_unit_nr(logger, basis_section, print_key_path, extension, middle_name, local, log_filename, ignore_should_output, file_form, file_position, file_action, file_status, do_backup, on_file, is_new_file, mpi_io, fout)
...
Definition cp_output_handling.F:853
cp_output_handling::cp_print_key_finished_output
subroutine, public cp_print_key_finished_output(unit_nr, logger, basis_section, print_key_path, local, ignore_should_output, on_file, mpi_io)
should be called after you finish working with a unit obtained with cp_print_key_unit_nr,...
Definition cp_output_handling.F:1063
fp_types
types used in the flexible partitioning scheme
Definition fp_types.F:14
fp_types::fp_env_write
subroutine, public fp_env_write(fp_env, fp_section)
writes information concerning the fp_env to the output
Definition fp_types.F:140
fp_types::fp_env_release
subroutine, public fp_env_release(fp_env)
...
Definition fp_types.F:80
fp_types::fp_env_read
subroutine, public fp_env_read(fp_env, fp_section)
reads the corresponding input section and stores it in the fp_env
Definition fp_types.F:97
fp_types::fp_env_create
pure subroutine, public fp_env_create(fp_env)
create retain release the flexible partitioning environment
Definition fp_types.F:66
input_section_types
objects that represent the structure of input sections and the data contained in an input section
Definition input_section_types.F:15
input_section_types::section_vals_retain
subroutine, public section_vals_retain(section_vals)
retains the given section values (see doc/ReferenceCounting.html)
Definition input_section_types.F:638
input_section_types::section_vals_get_subs_vals
recursive type(section_vals_type) function, pointer, public section_vals_get_subs_vals(section_vals, subsection_name, i_rep_section, can_return_null)
returns the values of the requested subsection
Definition input_section_types.F:731
input_section_types::section_vals_get
subroutine, public section_vals_get(section_vals, ref_count, n_repetition, n_subs_vals_rep, section, explicit)
returns various attributes about the section_vals
Definition input_section_types.F:704
input_section_types::section_vals_val_get
subroutine, public section_vals_val_get(section_vals, keyword_name, i_rep_section, i_rep_val, n_rep_val, val, l_val, i_val, r_val, c_val, l_vals, i_vals, r_vals, c_vals, explicit)
returns the requested value
Definition input_section_types.F:1047
input_section_types::section_vals_release
recursive subroutine, public section_vals_release(section_vals)
releases the given object
Definition input_section_types.F:653
kinds
Defines the basic variable types.
Definition kinds.F:23
kinds::dp
integer, parameter, public dp
Definition kinds.F:34
cp_log_handling::cp_logger_type
type of a logger, at the moment it contains just a print level starting at which level it should be l...
Definition cp_log_handling.F:140
fp_types::fp_type
Definition fp_types.F:37
input_section_types::section_vals_type
stores the values of a section
Definition input_section_types.F:127