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 Types needed for a Kim-Gordon-like partitioning into molecular
10 : !> subunits
11 : !> \par History
12 : !> 2012.07 created [Martin Haeufel]
13 : !> \author Martin Haeufel
14 : ! **************************************************************************************************
15 : MODULE kg_environment_types
16 : USE cp_dbcsr_api, ONLY: dbcsr_p_type
17 : USE cp_dbcsr_operations, ONLY: dbcsr_deallocate_matrix_set
18 : USE input_section_types, ONLY: section_vals_type
19 : USE integration_grid_types, ONLY: deallocate_intgrid,&
20 : integration_grid_type
21 : USE kinds, ONLY: dp
22 : USE lri_environment_types, ONLY: lri_density_release,&
23 : lri_density_type,&
24 : lri_env_release,&
25 : lri_environment_type
26 : USE molecule_types, ONLY: molecule_type
27 : USE qs_dispersion_types, ONLY: qs_dispersion_type
28 : USE qs_grid_atom, ONLY: atom_integration_grid_type,&
29 : deallocate_atom_int_grid
30 : USE qs_neighbor_list_types, ONLY: neighbor_list_set_p_type,&
31 : release_neighbor_list_sets
32 : USE task_list_types, ONLY: deallocate_task_list,&
33 : task_list_type
34 : #include "./base/base_uses.f90"
35 :
36 : IMPLICIT NONE
37 :
38 : PRIVATE
39 :
40 : CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'kg_environment_types'
41 :
42 : PUBLIC :: kg_environment_type, kg_env_release, energy_correction_type
43 :
44 : TYPE subset_type
45 : TYPE(neighbor_list_set_p_type), DIMENSION(:), POINTER :: sab_orb => NULL()
46 : TYPE(task_list_type), POINTER :: task_list => NULL()
47 : END TYPE subset_type
48 :
49 : ! *****************************************************************************
50 : !> \brief Contains information on the energy correction functional for KG
51 : !> \par History
52 : !> 03.2014 created
53 : !> \author JGH
54 : ! *****************************************************************************
55 : TYPE energy_correction_type
56 : CHARACTER(len=20) :: ec_name = ""
57 : INTEGER :: energy_functional = -1
58 : INTEGER :: ks_solver = -1
59 : INTEGER :: factorization = -1
60 : REAL(KIND=dp) :: eps_default = 0.0_dp
61 : ! basis set
62 : CHARACTER(len=20) :: basis = ""
63 : LOGICAL :: mao = .FALSE.
64 : INTEGER :: mao_max_iter = -1
65 : REAL(KIND=dp) :: mao_eps_grad = 0.0_dp
66 : ! energy components
67 : REAL(KIND=dp) :: etotal = 0.0_dp
68 : REAL(KIND=dp) :: eband = 0.0_dp, exc = 0.0_dp, ehartree = 0.0_dp, vhxc = 0.0_dp
69 : REAL(KIND=dp) :: edispersion = 0.0_dp
70 : ! full neighbor lists and corresponding task list
71 : TYPE(neighbor_list_set_p_type), &
72 : DIMENSION(:), POINTER :: sab_orb => NULL(), sac_ppl => NULL(), sap_ppnl => NULL()
73 : TYPE(task_list_type), POINTER :: task_list => NULL()
74 : ! the XC function to be used for the correction, dispersion info
75 : TYPE(section_vals_type), POINTER :: xc_section => NULL()
76 : TYPE(qs_dispersion_type), POINTER :: dispersion_env => NULL()
77 : ! matrices in complete basis
78 : ! KS: Kohn-Sham; H: Core; S: overlap; T: kinetic energy;
79 : TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: matrix_ks => NULL()
80 : TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: matrix_h => NULL()
81 : TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: matrix_s => NULL()
82 : TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: matrix_t => NULL()
83 : TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: matrix_p => NULL()
84 : ! reduce basis
85 : TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: mao_coef => NULL()
86 : END TYPE energy_correction_type
87 :
88 : ! **************************************************************************************************
89 : !> \brief Contains all the info needed for KG runs...
90 : !> \param xc_section_kg: XC section with only the KE functional
91 : !> \param molecule_set: set of molecular entities as in qs_env
92 : !> \param sab_orb_full: full neighborlist (build with molecular=.FALSE.)
93 : !> needed for the coloring
94 : !> \param subset_of_mol: ith entry contains the index of the subset, the ith
95 : !> molecule belongs to
96 : !> \param subset: task list and neighbor list of each subset of molecules
97 : !> \param nsubsets: number of subsets
98 : !> \par History
99 : !> 2012.07 created [Martin Haeufel]
100 : !> \author Martin Haeufel
101 : ! **************************************************************************************************
102 : TYPE kg_environment_type
103 : INTEGER :: nspins = -1
104 : INTEGER :: natom = -1
105 : TYPE(section_vals_type), POINTER :: xc_section_kg => NULL()
106 : INTEGER, ALLOCATABLE, DIMENSION(:) :: atom_to_molecule
107 : TYPE(molecule_type), DIMENSION(:), POINTER :: molecule_set => NULL()
108 : INTEGER :: tnadd_method = -1
109 : TYPE(neighbor_list_set_p_type), &
110 : DIMENSION(:), POINTER :: sab_orb_full => NULL(), sac_kin => NULL()
111 : !
112 : INTEGER, DIMENSION(:), POINTER :: subset_of_mol => NULL()
113 : TYPE(subset_type), DIMENSION(:), POINTER :: subset => NULL()
114 : INTEGER :: nsubsets = -1
115 : INTEGER :: maxdegree = -1
116 : INTEGER :: coloring_method = -1
117 : !
118 : TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: tnadd_mat => NULL()
119 : ! LRI
120 : TYPE(lri_environment_type), POINTER :: lri_env => NULL(), lri_env1 => NULL()
121 : TYPE(lri_density_type), POINTER :: lri_density => NULL(), lri_rho1 => NULL()
122 : ! atomic grid
123 : TYPE(atom_integration_grid_type), POINTER :: int_grid_atom => NULL()
124 : TYPE(integration_grid_type), POINTER :: int_grid_molecules => NULL()
125 : TYPE(integration_grid_type), POINTER :: int_grid_full => NULL()
126 : END TYPE kg_environment_type
127 :
128 : CONTAINS
129 :
130 : ! **************************************************************************************************
131 : !> \brief ...
132 : !> \param kg_env ...
133 : ! **************************************************************************************************
134 66 : SUBROUTINE kg_env_release(kg_env)
135 : TYPE(kg_environment_type), POINTER :: kg_env
136 :
137 : CHARACTER(LEN=*), PARAMETER :: routineN = 'kg_env_release'
138 :
139 : INTEGER :: handle, isub
140 :
141 66 : CALL timeset(routineN, handle)
142 :
143 66 : CPASSERT(ASSOCIATED(kg_env))
144 :
145 66 : CALL release_neighbor_list_sets(kg_env%sab_orb_full)
146 66 : CALL release_neighbor_list_sets(kg_env%sac_kin)
147 :
148 66 : IF (ASSOCIATED(kg_env%tnadd_mat)) THEN
149 12 : CALL dbcsr_deallocate_matrix_set(kg_env%tnadd_mat)
150 : END IF
151 :
152 172 : DO isub = 1, kg_env%nsubsets
153 106 : CALL release_neighbor_list_sets(kg_env%subset(isub)%sab_orb)
154 172 : CALL deallocate_task_list(kg_env%subset(isub)%task_list)
155 : END DO
156 :
157 66 : IF (ASSOCIATED(kg_env%subset_of_mol)) DEALLOCATE (kg_env%subset_of_mol)
158 66 : IF (ASSOCIATED(kg_env%subset)) DEALLOCATE (kg_env%subset)
159 :
160 66 : IF (ALLOCATED(kg_env%atom_to_molecule)) DEALLOCATE (kg_env%atom_to_molecule)
161 :
162 : ! LRI
163 66 : IF (ASSOCIATED(kg_env%lri_env)) THEN
164 2 : CALL lri_env_release(kg_env%lri_env)
165 2 : DEALLOCATE (kg_env%lri_env)
166 : END IF
167 66 : IF (ASSOCIATED(kg_env%lri_density)) THEN
168 2 : CALL lri_density_release(kg_env%lri_density)
169 2 : DEALLOCATE (kg_env%lri_density)
170 : END IF
171 66 : IF (ASSOCIATED(kg_env%lri_env1)) THEN
172 2 : CALL lri_env_release(kg_env%lri_env1)
173 2 : DEALLOCATE (kg_env%lri_env1)
174 : END IF
175 66 : IF (ASSOCIATED(kg_env%lri_rho1)) THEN
176 0 : CALL lri_density_release(kg_env%lri_rho1)
177 0 : DEALLOCATE (kg_env%lri_rho1)
178 : END IF
179 : ! atom grids
180 66 : IF (ASSOCIATED(kg_env%int_grid_atom)) THEN
181 2 : CALL deallocate_atom_int_grid(kg_env%int_grid_atom)
182 : END IF
183 66 : IF (ASSOCIATED(kg_env%int_grid_molecules)) THEN
184 2 : CALL deallocate_intgrid(kg_env%int_grid_molecules)
185 : END IF
186 66 : IF (ASSOCIATED(kg_env%int_grid_full)) THEN
187 2 : CALL deallocate_intgrid(kg_env%int_grid_full)
188 : END IF
189 :
190 66 : DEALLOCATE (kg_env)
191 :
192 66 : CALL timestop(handle)
193 :
194 66 : END SUBROUTINE kg_env_release
195 :
196 0 : END MODULE kg_environment_types
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