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 contains typo and related routines to handle parameters controlling the
10 : !> GEO_OPT module
11 : !> \par History
12 : !> none
13 : ! **************************************************************************************************
14 : MODULE gopt_param_types
15 :
16 : USE input_constants, ONLY: default_bfgs_method_id,&
17 : default_cell_method_id,&
18 : default_cg_method_id,&
19 : default_lbfgs_method_id,&
20 : default_minimization_method_id,&
21 : default_ts_method_id,&
22 : none_ts_method_id
23 : USE input_section_types, ONLY: 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 : LOGICAL, PRIVATE, PARAMETER :: debug_this_module = .TRUE.
32 : CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'gopt_param_types'
33 :
34 : PUBLIC :: gopt_param_type
35 : PUBLIC :: gopt_param_read
36 :
37 : ! **************************************************************************************************
38 : !> \brief stores the parameters nedeed for a geometry optimization
39 : !> \param method_id the optimization method
40 : !> \param wanted_proj_gradient the wanted accuracy on the projected gradient
41 : !> \param wanted_rel_f_error ...
42 : !> \param max_h_rank maximum rank of the hessian approximation
43 : !> \param max_f_per_iter maximum number of function evaluations per iteration
44 : !> \param max_iter maximum number of iterations
45 : !> \par History
46 : !> 08.2003 created [fawzi]
47 : !> \author Fawzi Mohamed
48 : ! **************************************************************************************************
49 : TYPE cg_ls_param_type
50 : INTEGER :: brent_max_iter = 0, type_id = default_cell_method_id
51 : REAL(KIND=dp) :: brent_tol = 0.0_dp, brack_limit = 0.0_dp, initial_step = 0.0_dp, max_step = 0.0_dp
52 : LOGICAL :: grad_only = .FALSE.
53 : END TYPE cg_ls_param_type
54 :
55 : ! **************************************************************************************************
56 : TYPE gopt_param_type
57 : LOGICAL :: Fletcher_Reeves = .FALSE.
58 : INTEGER :: method_id = default_cell_method_id, type_id = default_cell_method_id
59 : INTEGER :: ts_method_id = 0, cell_method_id = 0, shellcore_method_id = 0
60 : INTEGER :: max_f_per_iter = 0, max_iter = 0, max_h_rank = 0
61 : INTEGER :: max_steep_steps = 0
62 : REAL(KIND=dp) :: restart_limit = 0.0_dp
63 : REAL(KIND=dp) :: wanted_proj_gradient = 0.0_dp, wanted_rel_f_error = 0.0_dp
64 : REAL(KIND=dp) :: max_dr = 0.0_dp, max_force = 0.0_dp, rms_dr = 0.0_dp, rms_force = 0.0_dp
65 : REAL(KIND=dp) :: dimer_angle_tol = 0.0_dp
66 : TYPE(cg_ls_param_type) :: cg_ls = cg_ls_param_type()
67 : END TYPE gopt_param_type
68 :
69 : CONTAINS
70 :
71 : ! **************************************************************************************************
72 : !> \brief reads the parameters of the geopmetry optimizer
73 : !> \param gopt_param ...
74 : !> \param gopt_section ...
75 : !> \param type_id ...
76 : !> \par History
77 : !> 08.2003 created [fawzi]
78 : !> \author Fawzi Mohamed
79 : ! **************************************************************************************************
80 2017 : SUBROUTINE gopt_param_read(gopt_param, gopt_section, type_id)
81 : TYPE(gopt_param_type), INTENT(OUT) :: gopt_param
82 : TYPE(section_vals_type), POINTER :: gopt_section
83 : INTEGER, INTENT(IN), OPTIONAL :: type_id
84 :
85 2017 : CPASSERT(ASSOCIATED(gopt_section))
86 :
87 2017 : IF (PRESENT(type_id)) THEN
88 260 : gopt_param%type_id = type_id
89 : ELSE
90 1757 : CALL section_vals_val_get(gopt_section, "TYPE", i_val=gopt_param%type_id)
91 : END IF
92 2017 : CALL section_vals_val_get(gopt_section, "OPTIMIZER", i_val=gopt_param%method_id)
93 :
94 2017 : CALL section_vals_val_get(gopt_section, "MAX_ITER", i_val=gopt_param%max_iter)
95 2017 : CALL section_vals_val_get(gopt_section, "MAX_DR", r_val=gopt_param%max_dr)
96 2017 : CALL section_vals_val_get(gopt_section, "MAX_FORCE", r_val=gopt_param%max_force)
97 2017 : CALL section_vals_val_get(gopt_section, "RMS_DR", r_val=gopt_param%rms_dr)
98 2017 : CALL section_vals_val_get(gopt_section, "RMS_FORCE", r_val=gopt_param%rms_force)
99 :
100 2425 : SELECT CASE (gopt_param%method_id)
101 : CASE (default_lbfgs_method_id)
102 408 : CALL section_vals_val_get(gopt_section, "LBFGS%MAX_H_RANK", i_val=gopt_param%max_h_rank)
103 408 : CALL section_vals_val_get(gopt_section, "LBFGS%MAX_F_PER_ITER", i_val=gopt_param%max_f_per_iter)
104 408 : CALL section_vals_val_get(gopt_section, "LBFGS%WANTED_PROJ_GRADIENT", r_val=gopt_param%wanted_proj_gradient)
105 408 : CALL section_vals_val_get(gopt_section, "LBFGS%WANTED_REL_F_ERROR", r_val=gopt_param%wanted_rel_f_error)
106 : CASE (default_bfgs_method_id)
107 : ! Do nothing
108 : CASE (default_cg_method_id)
109 370 : CALL section_vals_val_get(gopt_section, "CG%FLETCHER_REEVES", l_val=gopt_param%Fletcher_Reeves)
110 370 : CALL section_vals_val_get(gopt_section, "CG%MAX_STEEP_STEPS", i_val=gopt_param%max_steep_steps)
111 370 : CALL section_vals_val_get(gopt_section, "CG%RESTART_LIMIT", r_val=gopt_param%restart_limit)
112 370 : CALL section_vals_val_get(gopt_section, "CG%LINE_SEARCH%TYPE", i_val=gopt_param%cg_ls%type_id)
113 : CALL section_vals_val_get(gopt_section, "CG%LINE_SEARCH%GOLD%INITIAL_STEP", &
114 370 : r_val=gopt_param%cg_ls%initial_step)
115 : CALL section_vals_val_get(gopt_section, "CG%LINE_SEARCH%GOLD%BRENT_TOL", &
116 370 : r_val=gopt_param%cg_ls%brent_tol)
117 : CALL section_vals_val_get(gopt_section, "CG%LINE_SEARCH%GOLD%BRENT_MAX_ITER", &
118 370 : i_val=gopt_param%cg_ls%brent_max_iter)
119 : CALL section_vals_val_get(gopt_section, "CG%LINE_SEARCH%GOLD%BRACK_LIMIT", &
120 370 : r_val=gopt_param%cg_ls%brack_limit)
121 : CALL section_vals_val_get(gopt_section, "CG%LINE_SEARCH%2PNT%MAX_ALLOWED_STEP", &
122 370 : r_val=gopt_param%cg_ls%max_step)
123 : CALL section_vals_val_get(gopt_section, "CG%LINE_SEARCH%2PNT%LINMIN_GRAD_ONLY", &
124 2387 : l_val=gopt_param%cg_ls%grad_only)
125 : END SELECT
126 :
127 3774 : SELECT CASE (gopt_param%type_id)
128 : CASE (default_minimization_method_id)
129 : ! Do Nothing
130 1757 : gopt_param%ts_method_id = none_ts_method_id
131 : CASE (default_ts_method_id)
132 22 : CALL section_vals_val_get(gopt_section, "TRANSITION_STATE%METHOD", i_val=gopt_param%ts_method_id)
133 : CASE (default_cell_method_id)
134 2017 : CALL section_vals_val_get(gopt_section, "TYPE", i_val=gopt_param%cell_method_id)
135 : END SELECT
136 :
137 2017 : END SUBROUTINE gopt_param_read
138 :
139 0 : END MODULE gopt_param_types
|
