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 linear scaling quickstep SCF run based on the density
10 : !> matrix
11 : !> \par History
12 : !> 2010.10 created [Joost VandeVondele]
13 : !> \author Joost VandeVondele
14 : ! **************************************************************************************************
15 : MODULE dm_ls_scf_types
16 : USE cp_dbcsr_api, ONLY: dbcsr_release,&
17 : dbcsr_type
18 : USE input_constants, ONLY: ls_cluster_atomic,&
19 : ls_cluster_molecular
20 : USE input_section_types, ONLY: section_vals_release,&
21 : section_vals_type
22 : USE kinds, ONLY: dp
23 : USE message_passing, ONLY: mp_para_env_release,&
24 : mp_para_env_type
25 : USE pao_types, ONLY: pao_env_type,&
26 : pao_finalize
27 : USE pexsi_types, ONLY: lib_pexsi_env,&
28 : lib_pexsi_finalize
29 : USE qs_density_mixing_types, ONLY: mixing_storage_release,&
30 : mixing_storage_type
31 : #include "./base/base_uses.f90"
32 :
33 : IMPLICIT NONE
34 :
35 : PRIVATE
36 :
37 : CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'dm_ls_scf_types'
38 :
39 : PUBLIC :: ls_scf_env_type, ls_mstruct_type, ls_cluster_atomic, ls_cluster_molecular, &
40 : ls_scf_curvy_type
41 :
42 : TYPE ls_mstruct_type
43 : INTEGER :: cluster_type = -1
44 : LOGICAL :: do_pao = .FALSE.
45 : INTEGER, DIMENSION(:), ALLOCATABLE :: atom_to_molecule
46 : TYPE(dbcsr_type) :: matrix_A = dbcsr_type()
47 : TYPE(dbcsr_type) :: matrix_B = dbcsr_type()
48 : END TYPE
49 :
50 : TYPE ls_mat_history_type
51 : INTEGER :: istore = 0, nstore = 0
52 : TYPE(dbcsr_type), DIMENSION(:, :), ALLOCATABLE :: matrix
53 : END TYPE
54 :
55 : TYPE ls_scf_curvy_type
56 : TYPE(dbcsr_type), DIMENSION(:), ALLOCATABLE :: matrix_dp
57 : TYPE(dbcsr_type), DIMENSION(:), ALLOCATABLE :: matrix_p
58 : TYPE(dbcsr_type), DIMENSION(:, :), ALLOCATABLE :: matrix_psave
59 : TYPE(dbcsr_type), DIMENSION(:, :), ALLOCATABLE :: matrix_BCH
60 : REAL(KIND=dp), DIMENSION(2) :: step_size = 0.0_dp
61 : REAL(KIND=dp), DIMENSION(2) :: shift = 0.0_dp
62 : REAL(KIND=dp), DIMENSION(2) :: cg_denom = 0.0_dp
63 : REAL(KIND=dp), DIMENSION(2) :: cg_numer = 0.0_dp
64 : REAL(KIND=dp), DIMENSION(6) :: energies = 0.0_dp
65 : INTEGER :: line_search_step = 0
66 : INTEGER, DIMENSION(2) :: BCH_saved = 0
67 : LOGICAL :: double_step_size = .FALSE.
68 : LOGICAL, DIMENSION(2) :: fix_shift = .FALSE.
69 :
70 : INTEGER :: line_search_type = 0
71 : INTEGER :: n_bch_hist = 0
72 : REAL(KIND=dp) :: scale_filter = 0.0_dp
73 : REAL(KIND=dp) :: filter_factor = 0.0_dp
74 : REAL(KIND=dp) :: min_shift = 0.0_dp
75 : REAL(KIND=dp) :: min_filter = 0.0_dp
76 : END TYPE
77 :
78 : TYPE chebyshev_type
79 : LOGICAL :: compute_chebyshev = .FALSE.
80 : INTEGER :: n_chebyshev = 0
81 : INTEGER :: n_gridpoint_dos = 0
82 : REAL(KIND=dp), DIMENSION(:), POINTER :: min_energy => NULL()
83 : REAL(KIND=dp), DIMENSION(:), POINTER :: max_energy => NULL()
84 : TYPE(section_vals_type), POINTER :: print_key_dos => NULL()
85 : TYPE(section_vals_type), POINTER :: print_key_cube => NULL()
86 : END TYPE
87 :
88 : TYPE ls_scf_env_type
89 : INTEGER :: nspins = 0, natoms = 0
90 : INTEGER :: nelectron_total = 0
91 : INTEGER, DIMENSION(2) :: nelectron_spin = 0
92 : REAL(KIND=dp), DIMENSION(2) :: mu_spin = 0.0_dp
93 : REAL(KIND=dp), DIMENSION(2) :: homo_spin = 0.0_dp
94 : REAL(KIND=dp), DIMENSION(2) :: lumo_spin = 0.0_dp
95 :
96 : #if defined(FTN_NO_DEFAULT_INIT)
97 : TYPE(ls_mat_history_type) :: scf_history = ls_mat_history_type(matrix=null())
98 : #else
99 : TYPE(ls_mat_history_type) :: scf_history = ls_mat_history_type()
100 : #endif
101 : INTEGER :: extrapolation_order = -1
102 :
103 : LOGICAL :: has_unit_metric = .FALSE.
104 :
105 : LOGICAL :: curvy_steps = .FALSE.
106 : INTEGER :: s_preconditioner_type = 0
107 : INTEGER :: s_inversion_type = 0
108 : INTEGER :: purification_method = 0
109 : INTEGER :: sign_method = 0
110 : INTEGER :: sign_order = 0
111 : LOGICAL :: sign_symmetric = .FALSE.
112 : INTEGER :: submatrix_sign_method = -1
113 : INTEGER :: s_sqrt_method = 0
114 : INTEGER :: s_sqrt_order = 0
115 :
116 : LOGICAL :: needs_s_inv = .FALSE., has_s_preconditioner = .FALSE., fixed_mu = .FALSE., &
117 : dynamic_threshold = .FALSE., check_s_inv = .FALSE.
118 : LOGICAL :: restart_read = .FALSE., restart_write = .FALSE., non_monotonic = .FALSE.
119 : REAL(KIND=dp) :: eps_filter = 0.0_dp, eps_scf = 0.0_dp
120 :
121 : REAL(KIND=dp) :: eps_lanczos = 0.0_dp
122 : INTEGER :: max_iter_lanczos = 0
123 :
124 : REAL(KIND=dp) :: mixing_fraction = 0.0_dp
125 : INTEGER :: max_scf = 0
126 : LOGICAL :: ls_diis = .FALSE.
127 : INTEGER :: iter_ini_diis = 0
128 : INTEGER :: nmixing = 0, max_diis = 0
129 : REAL(KIND=dp) :: eps_diis = 0.0_dp
130 : REAL(KIND=dp) :: energy_init = 0.0_dp
131 :
132 : TYPE(dbcsr_type) :: matrix_s_inv = dbcsr_type()
133 : TYPE(dbcsr_type) :: matrix_s = dbcsr_type()
134 : TYPE(dbcsr_type) :: matrix_bs_sqrt = dbcsr_type(), matrix_bs_sqrt_inv = dbcsr_type()
135 : TYPE(dbcsr_type) :: matrix_s_sqrt = dbcsr_type(), matrix_s_sqrt_inv = dbcsr_type()
136 : TYPE(dbcsr_type), DIMENSION(:), ALLOCATABLE :: matrix_ks
137 : TYPE(dbcsr_type), DIMENSION(:), ALLOCATABLE :: matrix_p
138 :
139 : LOGICAL :: report_all_sparsities = .FALSE., perform_mu_scan = .FALSE., use_s_sqrt = .FALSE.
140 :
141 : #if defined(FTN_NO_DEFAULT_INIT)
142 : TYPE(ls_mstruct_type) :: ls_mstruct = ls_mstruct_type(atom_to_molecule=NULL())
143 : TYPE(ls_scf_curvy_type) :: curvy_data = ls_scf_curvy_type(matrix_dp=null(), matrix_p=null(), &
144 : matrix_psave=null(), matrix_bch=null())
145 : #else
146 : TYPE(ls_mstruct_type) :: ls_mstruct = ls_mstruct_type()
147 : TYPE(ls_scf_curvy_type) :: curvy_data = ls_scf_curvy_type()
148 : #endif
149 :
150 : TYPE(chebyshev_type) :: chebyshev = chebyshev_type()
151 :
152 : LOGICAL :: do_rho_mixing = .FALSE.
153 : INTEGER :: density_mixing_method = 0
154 : TYPE(mixing_storage_type), POINTER :: mixing_store => NULL()
155 :
156 : LOGICAL :: do_transport = .FALSE.
157 : LOGICAL :: do_pexsi = .FALSE.
158 :
159 : LOGICAL :: calculate_forces = .FALSE.
160 :
161 : #if defined(__PEXSI)
162 : TYPE(lib_pexsi_env) :: pexsi
163 : #else
164 : TYPE(lib_pexsi_env) :: pexsi = lib_pexsi_env()
165 : #endif
166 :
167 : TYPE(mp_para_env_type), POINTER :: para_env => NULL()
168 : LOGICAL :: do_pao = .FALSE.
169 : TYPE(pao_env_type) :: pao_env
170 : END TYPE ls_scf_env_type
171 :
172 : PUBLIC :: ls_scf_release
173 :
174 : CONTAINS
175 :
176 : ! **************************************************************************************************
177 : !> \brief release the LS type.
178 : !> \param ls_scf_env ...
179 : !> \par History
180 : !> 2012.11 created [Joost VandeVondele]
181 : !> \author Joost VandeVondele
182 : ! **************************************************************************************************
183 358 : SUBROUTINE ls_scf_release(ls_scf_env)
184 : TYPE(ls_scf_env_type), POINTER :: ls_scf_env
185 :
186 : CHARACTER(len=*), PARAMETER :: routineN = 'ls_scf_release'
187 :
188 : INTEGER :: handle, ispin, istore
189 :
190 358 : CALL timeset(routineN, handle)
191 :
192 358 : CALL mp_para_env_release(ls_scf_env%para_env)
193 :
194 358 : DEALLOCATE (ls_scf_env%ls_mstruct%atom_to_molecule)
195 :
196 : ! set up the buffer for the history of matrices
197 766 : DO istore = 1, MIN(ls_scf_env%scf_history%istore, ls_scf_env%scf_history%nstore)
198 1194 : DO ispin = 1, SIZE(ls_scf_env%scf_history%matrix, 1)
199 836 : CALL dbcsr_release(ls_scf_env%scf_history%matrix(ispin, istore))
200 : END DO
201 : END DO
202 358 : DEALLOCATE (ls_scf_env%scf_history%matrix)
203 :
204 358 : IF (ALLOCATED(ls_scf_env%matrix_p)) THEN
205 730 : DO ispin = 1, SIZE(ls_scf_env%matrix_p)
206 730 : CALL dbcsr_release(ls_scf_env%matrix_p(ispin))
207 : END DO
208 358 : DEALLOCATE (ls_scf_env%matrix_p)
209 : END IF
210 :
211 358 : IF (ASSOCIATED(ls_scf_env%chebyshev%print_key_dos)) &
212 6 : CALL section_vals_release(ls_scf_env%chebyshev%print_key_dos)
213 358 : IF (ASSOCIATED(ls_scf_env%chebyshev%print_key_cube)) &
214 6 : CALL section_vals_release(ls_scf_env%chebyshev%print_key_cube)
215 358 : IF (ASSOCIATED(ls_scf_env%chebyshev%min_energy)) THEN
216 2 : DEALLOCATE (ls_scf_env%chebyshev%min_energy)
217 : END IF
218 358 : IF (ASSOCIATED(ls_scf_env%chebyshev%max_energy)) THEN
219 2 : DEALLOCATE (ls_scf_env%chebyshev%max_energy)
220 : END IF
221 :
222 358 : IF (ASSOCIATED(ls_scf_env%mixing_store)) THEN
223 336 : CALL mixing_storage_release(ls_scf_env%mixing_store)
224 336 : DEALLOCATE (ls_scf_env%mixing_store)
225 : END IF
226 :
227 358 : IF (ls_scf_env%do_pexsi) THEN
228 0 : CALL lib_pexsi_finalize(ls_scf_env%pexsi)
229 : END IF
230 :
231 358 : IF (ls_scf_env%do_pao) &
232 98 : CALL pao_finalize(ls_scf_env%pao_env)
233 :
234 358 : DEALLOCATE (ls_scf_env)
235 :
236 358 : CALL timestop(handle)
237 :
238 358 : END SUBROUTINE ls_scf_release
239 :
240 0 : END MODULE dm_ls_scf_types
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