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 : MODULE optimize_basis_types
8 :
9 : USE kinds, ONLY: default_path_length,&
10 : default_string_length,&
11 : dp
12 : USE powell, ONLY: opt_state_type
13 : #include "./base/base_uses.f90"
14 :
15 : IMPLICIT NONE
16 : PRIVATE
17 :
18 : CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'optimize_basis_types'
19 :
20 : PUBLIC :: basis_optimization_type, subset_type, flex_basis_type, &
21 : derived_basis_info, deallocate_basis_optimization_type
22 :
23 : ! constraint information for a single constraing. boundary is translateed into a fermi function
24 : ! like setting as for variational limited case
25 : TYPE exp_constraint_type
26 : INTEGER :: const_type = -1
27 : REAL(KIND=dp) :: llim = -1.0_dp, ulim = -1.0_dp
28 : REAL(KIND=dp) :: init = -1.0_dp, var_fac = -1.0_dp
29 : END TYPE exp_constraint_type
30 :
31 : ! Subset of a basis+ additional information on what to optimize.
32 : ! *_x_ind maps to the index in the optimization vector
33 : ! opt_* logical whether quantity ahould be optimized
34 : ! *_const information for exponents used to constrain them
35 : TYPE subset_type
36 : INTEGER :: lmin = -1, lmax = -1, nexp = -1
37 : INTEGER :: n = -1, ncon_tot = -1, nl = -1
38 : INTEGER, DIMENSION(:), ALLOCATABLE :: l
39 : REAL(KIND=dp), DIMENSION(:, :), ALLOCATABLE :: coeff
40 : LOGICAL, DIMENSION(:, :), ALLOCATABLE :: opt_coeff
41 : INTEGER, DIMENSION(:, :), ALLOCATABLE :: coeff_x_ind
42 : REAL(KIND=dp), DIMENSION(:), ALLOCATABLE :: exps
43 : LOGICAL, DIMENSION(:), ALLOCATABLE :: opt_exps
44 : INTEGER, DIMENSION(:), ALLOCATABLE :: exp_x_ind
45 : LOGICAL, DIMENSION(:), ALLOCATABLE :: exp_has_const
46 : TYPE(exp_constraint_type), DIMENSION(:), &
47 : ALLOCATABLE :: exp_const
48 : END TYPE subset_type
49 :
50 : ! Top level information for basis sets+ vector subset with the real information
51 : TYPE flex_basis_type
52 : CHARACTER(LEN=default_string_length) :: basis_name = ""
53 : INTEGER :: nopt = -1
54 : INTEGER :: nsets = -1
55 : TYPE(subset_type), DIMENSION(:), ALLOCATABLE :: subset
56 : END TYPE flex_basis_type
57 :
58 : ! information for optimization: whether coeff has to be optimized or not
59 : TYPE use_contr_type
60 : LOGICAL, DIMENSION(:), ALLOCATABLE :: in_use
61 : END TYPE use_contr_type
62 :
63 : ! information about how to generate the derived basis sets
64 : TYPE derived_basis_info
65 : CHARACTER(LEN=default_string_length) :: basis_name = ""
66 : INTEGER :: reference_set = -1
67 : INTEGER, DIMENSION(:, :), ALLOCATABLE :: remove_contr
68 : INTEGER :: nsets = -1, ncontr = -1
69 : INTEGER, DIMENSION(:), ALLOCATABLE :: remove_set
70 : LOGICAL, DIMENSION(:), ALLOCATABLE :: in_use_set
71 : TYPE(use_contr_type), DIMENSION(:), ALLOCATABLE :: use_contr
72 : END TYPE derived_basis_info
73 :
74 : ! some usual stuff for basis information and an info type containing the
75 : ! the translated input on how to genrate the derived basis sets
76 : ! a flexible basis type for every derived basis
77 : ! ATTENTION: both vectors go from 0:nbasis_deriv. entry 0 is the one specified
78 : ! in the template basis file
79 : TYPE kind_basis_type
80 : CHARACTER(LEN=default_string_length) :: basis_name = ""
81 : CHARACTER(LEN=default_string_length) :: element = ""
82 : INTEGER :: nbasis_deriv = -1
83 : TYPE(derived_basis_info), DIMENSION(:), &
84 : ALLOCATABLE :: deriv_info
85 : TYPE(flex_basis_type), DIMENSION(:), ALLOCATABLE :: flex_basis
86 : END TYPE kind_basis_type
87 :
88 : ! vector of length nparallel_groups containing the id's of the calculations in the group
89 : TYPE comp_group_type
90 : INTEGER, DIMENSION(:), ALLOCATABLE :: member_list
91 : END TYPE comp_group_type
92 :
93 : ! **************************************************************************************************
94 : !> \brief type containing all information needed for basis matching
95 : !> \author Florian Schiffmann
96 : ! **************************************************************************************************
97 : TYPE basis_optimization_type
98 : TYPE(comp_group_type), DIMENSION(:), ALLOCATABLE :: comp_group
99 : INTEGER :: ntraining_sets = -1
100 : INTEGER :: ncombinations = -1
101 : LOGICAL :: use_condition_number = .FALSE.
102 : INTEGER, DIMENSION(:), POINTER :: group_partition => NULL()
103 : INTEGER :: n_groups_created = -1
104 : INTEGER, DIMENSION(:), ALLOCATABLE :: sub_sources
105 : INTEGER, DIMENSION(:, :), ALLOCATABLE :: combination
106 : REAL(KIND=dp), DIMENSION(:), ALLOCATABLE :: fval_weight
107 : REAL(KIND=dp), DIMENSION(:), ALLOCATABLE :: condition_weight
108 : INTEGER :: nkind = -1
109 : INTEGER :: write_frequency = -1
110 : INTEGER :: nbasis_deriv_types = -1
111 : REAL(KIND=dp), DIMENSION(:), ALLOCATABLE :: x_opt
112 : TYPE(opt_state_type) :: powell_param = opt_state_type()
113 : CHARACTER(LEN=default_path_length), DIMENSION(:), ALLOCATABLE :: training_input
114 : CHARACTER(LEN=default_path_length), DIMENSION(:), ALLOCATABLE :: training_dir
115 : CHARACTER(LEN=default_path_length) :: work_basis_file = ""
116 : CHARACTER(LEN=default_path_length) :: output_basis_file = ""
117 : CHARACTER(LEN=default_path_length) :: template_basis_file = ""
118 : TYPE(kind_basis_type), DIMENSION(:), ALLOCATABLE :: kind_basis
119 : INTEGER :: opt_id = -1
120 : END TYPE basis_optimization_type
121 :
122 : CONTAINS
123 :
124 : ! **************************************************************************************************
125 : !> \brief Deallocate everything which was allocated before.
126 : !> Note not all arrays are used depending on the type of basis
127 : !> i.e derived or reference basis set
128 : !> \param opt_bas ...
129 : !> \author Florian Schiffmann
130 : ! **************************************************************************************************
131 :
132 4 : SUBROUTINE deallocate_basis_optimization_type(opt_bas)
133 : TYPE(basis_optimization_type) :: opt_bas
134 :
135 : INTEGER :: igroup, ikind
136 :
137 4 : IF (ASSOCIATED(opt_bas%group_partition)) DEALLOCATE (opt_bas%group_partition)
138 4 : IF (ALLOCATED(opt_bas%sub_sources)) DEALLOCATE (opt_bas%sub_sources)
139 4 : IF (ALLOCATED(opt_bas%combination)) DEALLOCATE (opt_bas%combination)
140 4 : IF (ALLOCATED(opt_bas%x_opt)) DEALLOCATE (opt_bas%x_opt)
141 4 : IF (ALLOCATED(opt_bas%training_input)) DEALLOCATE (opt_bas%training_input)
142 4 : IF (ALLOCATED(opt_bas%training_dir)) DEALLOCATE (opt_bas%training_dir)
143 4 : IF (ALLOCATED(opt_bas%fval_weight)) DEALLOCATE (opt_bas%fval_weight)
144 4 : IF (ALLOCATED(opt_bas%condition_weight)) DEALLOCATE (opt_bas%condition_weight)
145 :
146 4 : IF (ALLOCATED(opt_bas%comp_group)) THEN
147 12 : DO igroup = 1, SIZE(opt_bas%comp_group)
148 12 : IF (ALLOCATED(opt_bas%comp_group(igroup)%member_list)) DEALLOCATE (opt_bas%comp_group(igroup)%member_list)
149 : END DO
150 12 : DEALLOCATE (opt_bas%comp_group)
151 : END IF
152 :
153 4 : IF (ALLOCATED(opt_bas%kind_basis)) THEN
154 12 : DO ikind = 1, SIZE(opt_bas%kind_basis)
155 12 : CALL deallocate_kind_basis(opt_bas%kind_basis(ikind))
156 : END DO
157 12 : DEALLOCATE (opt_bas%kind_basis)
158 : END IF
159 :
160 4 : END SUBROUTINE deallocate_basis_optimization_type
161 :
162 : ! **************************************************************************************************
163 : !> \brief Some more deallocation of the subtypes of optimize_absis type
164 : !> \param kind ...
165 : !> \author Florian Schiffmann
166 : ! **************************************************************************************************
167 :
168 8 : SUBROUTINE deallocate_kind_basis(kind)
169 : TYPE(kind_basis_type) :: kind
170 :
171 : INTEGER :: ibasis, icont, iinfo, iset
172 :
173 8 : IF (ALLOCATED(kind%deriv_info)) THEN
174 32 : DO iinfo = 0, SIZE(kind%deriv_info) - 1
175 24 : IF (ALLOCATED(kind%deriv_info(iinfo)%remove_contr)) DEALLOCATE (kind%deriv_info(iinfo)%remove_contr)
176 24 : IF (ALLOCATED(kind%deriv_info(iinfo)%remove_set)) DEALLOCATE (kind%deriv_info(iinfo)%remove_set)
177 24 : IF (ALLOCATED(kind%deriv_info(iinfo)%in_use_set)) DEALLOCATE (kind%deriv_info(iinfo)%in_use_set)
178 32 : IF (ALLOCATED(kind%deriv_info(iinfo)%use_contr)) THEN
179 48 : DO icont = 1, SIZE(kind%deriv_info(iinfo)%use_contr)
180 24 : IF (ALLOCATED(kind%deriv_info(iinfo)%use_contr(icont)%in_use)) &
181 48 : DEALLOCATE (kind%deriv_info(iinfo)%use_contr(icont)%in_use)
182 : END DO
183 48 : DEALLOCATE (kind%deriv_info(iinfo)%use_contr)
184 : END IF
185 : END DO
186 32 : DEALLOCATE (kind%deriv_info)
187 : END IF
188 :
189 8 : IF (ALLOCATED(kind%flex_basis)) THEN
190 32 : DO ibasis = 0, SIZE(kind%flex_basis) - 1
191 32 : IF (ALLOCATED(kind%flex_basis(ibasis)%subset)) THEN
192 48 : DO iset = 1, SIZE(kind%flex_basis(ibasis)%subset)
193 24 : IF (ALLOCATED(kind%flex_basis(ibasis)%subset(iset)%l)) &
194 24 : DEALLOCATE (kind%flex_basis(ibasis)%subset(iset)%l)
195 24 : IF (ALLOCATED(kind%flex_basis(ibasis)%subset(iset)%coeff)) &
196 24 : DEALLOCATE (kind%flex_basis(ibasis)%subset(iset)%coeff)
197 24 : IF (ALLOCATED(kind%flex_basis(ibasis)%subset(iset)%opt_coeff)) &
198 8 : DEALLOCATE (kind%flex_basis(ibasis)%subset(iset)%opt_coeff)
199 24 : IF (ALLOCATED(kind%flex_basis(ibasis)%subset(iset)%coeff_x_ind)) &
200 8 : DEALLOCATE (kind%flex_basis(ibasis)%subset(iset)%coeff_x_ind)
201 24 : IF (ALLOCATED(kind%flex_basis(ibasis)%subset(iset)%exps)) &
202 24 : DEALLOCATE (kind%flex_basis(ibasis)%subset(iset)%exps)
203 24 : IF (ALLOCATED(kind%flex_basis(ibasis)%subset(iset)%opt_exps)) &
204 8 : DEALLOCATE (kind%flex_basis(ibasis)%subset(iset)%opt_exps)
205 24 : IF (ALLOCATED(kind%flex_basis(ibasis)%subset(iset)%exp_x_ind)) &
206 8 : DEALLOCATE (kind%flex_basis(ibasis)%subset(iset)%exp_x_ind)
207 24 : IF (ALLOCATED(kind%flex_basis(ibasis)%subset(iset)%exp_const)) &
208 32 : DEALLOCATE (kind%flex_basis(ibasis)%subset(iset)%exp_const)
209 : END DO
210 48 : DEALLOCATE (kind%flex_basis(ibasis)%subset)
211 : END IF
212 : END DO
213 32 : DEALLOCATE (kind%flex_basis)
214 : END IF
215 :
216 8 : END SUBROUTINE deallocate_kind_basis
217 :
218 0 : END MODULE optimize_basis_types
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