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free_energy_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 defines types for metadynamics calculation
10 !> \par History
11 !> 01.2007 created [tlaino] Teodoro Laino
12 ! **************************************************************************************************
13 MODULE free_energy_types
14 
15  USE input_constants, ONLY: do_fe_ac,&
16  do_fe_ui
17  USE input_section_types, ONLY: section_vals_get,&
18  section_vals_get_subs_vals,&
19  section_vals_type,&
20  section_vals_val_get
21  USE kinds, ONLY: default_string_length,&
22  dp
23 #include "./base/base_uses.f90"
24 
25  IMPLICIT NONE
26 
27  PRIVATE
28 
29  CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'free_energy_types'
30 
31  PUBLIC :: free_energy_type, &
32  fe_env_release, &
33  fe_env_create, &
34  ui_var_type
35 
36 ! **************************************************************************************************
37  TYPE ui_var_type
38  REAL(KIND=dp), DIMENSION(:), POINTER :: ss
39  INTEGER :: icolvar
40  END TYPE ui_var_type
41 
42 ! **************************************************************************************************
43  TYPE ui_conv_type
44  ! Specifying convergence parameters
45  INTEGER :: cg_width, max_cg_width
46  INTEGER :: cg_points
47  REAL(KIND=dp) :: eps_conv
48  REAL(KIND=dp) :: k_conf_lm
49  REAL(KIND=dp) :: sw_conf_lm
50  REAL(KIND=dp) :: vn_conf_lm
51  LOGICAL :: test_k, &
52  test_sw, &
53  test_vn
54  END TYPE ui_conv_type
55 
56 ! **************************************************************************************************
57  TYPE statistical_type
58  ! Collecting coarse grained data
59  REAL(KIND=dp), DIMENSION(:), POINTER :: avg
60  REAL(KIND=dp), DIMENSION(:, :), POINTER :: var
61  END TYPE statistical_type
62 
63 ! **************************************************************************************************
64  TYPE free_energy_type
65  INTEGER :: ncolvar
66  INTEGER :: TYPE
67  INTEGER :: nr_points, &
68  nr_rejected
69  TYPE(ui_conv_type), POINTER :: conv_par
70  TYPE(ui_var_type), POINTER, DIMENSION(:) :: uivar
71  TYPE(statistical_type), DIMENSION(:), POINTER :: cg_data
72  ! Old data
73  REAL(KIND=dp) :: eps_conv
74  REAL(KIND=dp), DIMENSION(:, :), POINTER :: covmx
75 
76  CHARACTER(len=default_string_length) :: plumed_input_file
77  END TYPE free_energy_type
78 
79 CONTAINS
80 
81 ! **************************************************************************************************
82 !> \brief creates the fe_env
83 !> \param fe_env ...
84 !> \param fe_section ...
85 !> \author Teodoro Laino 01.2007
86 ! **************************************************************************************************
87  SUBROUTINE fe_env_create(fe_env, fe_section)
88  TYPE(free_energy_type), POINTER :: fe_env
89  TYPE(section_vals_type), POINTER :: fe_section
90 
91  INTEGER :: i, id_method
92  LOGICAL :: explicit
93  TYPE(section_vals_type), POINTER :: ui_section, ui_var_section
94 
95  cpassert(.NOT. ASSOCIATED(fe_env))
96 
97  CALL section_vals_get(fe_section, explicit=explicit)
98  IF (explicit) THEN
99  CALL section_vals_val_get(fe_section, "METHOD", i_val=id_method)
100  SELECT CASE (id_method)
101  CASE (do_fe_ui)
102  ALLOCATE (fe_env)
103  NULLIFY (fe_env%covmx, fe_env%uivar, fe_env%conv_par, fe_env%cg_data)
104  fe_env%type = id_method
105  fe_env%nr_points = 0
106  fe_env%nr_rejected = 0
107  NULLIFY (fe_env%cg_data)
108  ui_section => section_vals_get_subs_vals(fe_section, "UMBRELLA_INTEGRATION")
109  ui_var_section => section_vals_get_subs_vals(ui_section, "UVAR")
110  CALL section_vals_get(ui_var_section, n_repetition=fe_env%ncolvar)
111  ! Convergence controlling parameters
112  ALLOCATE (fe_env%conv_par)
113  fe_env%conv_par%test_k = .false.
114  fe_env%conv_par%test_sw = .false.
115  fe_env%conv_par%test_vn = .false.
116  CALL section_vals_val_get(ui_section, "CONVERGENCE_CONTROL%COARSE_GRAINED_WIDTH", &
117  i_val=fe_env%conv_par%cg_width)
118  CALL section_vals_val_get(ui_section, "CONVERGENCE_CONTROL%MAX_COARSE_GRAINED_WIDTH", &
119  i_val=fe_env%conv_par%max_cg_width)
120  CALL section_vals_val_get(ui_section, "CONVERGENCE_CONTROL%COARSE_GRAINED_POINTS", &
121  i_val=fe_env%conv_par%cg_points)
122  CALL section_vals_val_get(ui_section, "CONVERGENCE_CONTROL%EPS_CONV", &
123  r_val=fe_env%conv_par%eps_conv)
124  CALL section_vals_val_get(ui_section, "CONVERGENCE_CONTROL%K_CONFIDENCE_LIMIT", &
125  r_val=fe_env%conv_par%k_conf_lm)
126  CALL section_vals_val_get(ui_section, "CONVERGENCE_CONTROL%SW_CONFIDENCE_LIMIT", &
127  r_val=fe_env%conv_par%sw_conf_lm)
128  CALL section_vals_val_get(ui_section, "CONVERGENCE_CONTROL%VN_CONFIDENCE_LIMIT", &
129  r_val=fe_env%conv_par%vn_conf_lm)
130  ! Umbrella Integration variables
131  ALLOCATE (fe_env%uivar(fe_env%ncolvar))
132  DO i = 1, fe_env%ncolvar
133  ! Read Umbrella Integration Variable definition
134  CALL section_vals_val_get(ui_var_section, "COLVAR", &
135  i_val=fe_env%uivar(i)%icolvar, i_rep_section=i)
136  NULLIFY (fe_env%uivar(i)%ss)
137  END DO
138  CASE (do_fe_ac)
139  ALLOCATE (fe_env)
140  NULLIFY (fe_env%covmx, fe_env%uivar, fe_env%conv_par, fe_env%cg_data)
141  ALLOCATE (fe_env%covmx(3, 0))
142  fe_env%type = id_method
143  CALL section_vals_val_get(fe_section, "ALCHEMICAL_CHANGE%EPS_CONV", r_val=fe_env%eps_conv)
144  CASE DEFAULT
145  ! Do Nothing
146  END SELECT
147  END IF
148  END SUBROUTINE fe_env_create
149 
150 ! **************************************************************************************************
151 !> \brief releases the fe_env
152 !> \param fe_env ...
153 !> \author Laino Teodoro 01.2007
154 ! **************************************************************************************************
155  SUBROUTINE fe_env_release(fe_env)
156  TYPE(free_energy_type), POINTER :: fe_env
157 
158  INTEGER :: i
159 
160  IF (ASSOCIATED(fe_env)) THEN
161  IF (ASSOCIATED(fe_env%covmx)) THEN
162  DEALLOCATE (fe_env%covmx)
163  END IF
164  IF (ASSOCIATED(fe_env%cg_data)) THEN
165  DO i = 1, SIZE(fe_env%cg_data)
166  IF (ASSOCIATED(fe_env%cg_data(i)%avg)) THEN
167  DEALLOCATE (fe_env%cg_data(i)%avg)
168  END IF
169  IF (ASSOCIATED(fe_env%cg_data(i)%var)) THEN
170  DEALLOCATE (fe_env%cg_data(i)%var)
171  END IF
172  END DO
173  DEALLOCATE (fe_env%cg_data)
174  END IF
175  IF (ASSOCIATED(fe_env%conv_par)) THEN
176  DEALLOCATE (fe_env%conv_par)
177  END IF
178  IF (ASSOCIATED(fe_env%uivar)) THEN
179  DO i = 1, SIZE(fe_env%uivar)
180  IF (ASSOCIATED(fe_env%uivar(i)%ss)) THEN
181  DEALLOCATE (fe_env%uivar(i)%ss)
182  END IF
183  END DO
184  DEALLOCATE (fe_env%uivar)
185  END IF
186  DEALLOCATE (fe_env)
187  END IF
188  END SUBROUTINE fe_env_release
189 
190 END MODULE free_energy_types
free_energy_types
defines types for metadynamics calculation
Definition: free_energy_types.F:13
free_energy_types::fe_env_create
subroutine, public fe_env_create(fe_env, fe_section)
creates the fe_env
Definition: free_energy_types.F:88
free_energy_types::fe_env_release
subroutine, public fe_env_release(fe_env)
releases the fe_env
Definition: free_energy_types.F:156
input_constants
collects all constants needed in input so that they can be used without circular dependencies
Definition: input_constants.F:17
input_constants::do_fe_ac
integer, parameter, public do_fe_ac
Definition: input_constants.F:362
input_constants::do_fe_ui
integer, parameter, public do_fe_ui
Definition: input_constants.F:362
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_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:724
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:697
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:1040
kinds
Defines the basic variable types.
Definition: kinds.F:23
kinds::dp
integer, parameter, public dp
Definition: kinds.F:34
kinds::default_string_length
integer, parameter, public default_string_length
Definition: kinds.F:57