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 for a Energy Correction
10 : !> \par History
11 : !> 2019.09 created
12 : !> \author JGH
13 : ! **************************************************************************************************
14 : MODULE ec_env_types
15 : USE cp_dbcsr_api, ONLY: dbcsr_p_type
16 : USE cp_dbcsr_operations, ONLY: dbcsr_deallocate_matrix_set
17 : USE cp_fm_types, ONLY: cp_fm_release,&
18 : cp_fm_type
19 : USE dm_ls_scf_types, ONLY: ls_scf_env_type,&
20 : ls_scf_release
21 : USE hfx_types, ONLY: hfx_release,&
22 : hfx_type
23 : USE input_section_types, ONLY: section_vals_release,&
24 : section_vals_type
25 : USE kinds, ONLY: dp
26 : USE pw_types, ONLY: pw_r3d_rs_type
27 : USE qs_dispersion_types, ONLY: qs_dispersion_release,&
28 : qs_dispersion_type
29 : USE qs_force_types, ONLY: deallocate_qs_force,&
30 : qs_force_type
31 : USE qs_neighbor_list_types, ONLY: neighbor_list_set_p_type,&
32 : release_neighbor_list_sets
33 : USE qs_p_env_types, ONLY: p_env_release,&
34 : qs_p_env_type
35 : USE qs_period_efield_types, ONLY: efield_berry_release,&
36 : efield_berry_type
37 : USE task_list_types, ONLY: deallocate_task_list,&
38 : task_list_type
39 : #include "./base/base_uses.f90"
40 :
41 : IMPLICIT NONE
42 :
43 : PRIVATE
44 :
45 : CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'ec_env_types'
46 :
47 : PUBLIC :: energy_correction_type, ec_env_release
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 = 0
58 : INTEGER :: ks_solver = 0
59 : INTEGER :: factorization = 0
60 : INTEGER :: ec_initial_guess = 0
61 : REAL(KIND=dp) :: eps_default = 0.0_dp
62 : LOGICAL :: do_ec_admm = .FALSE.
63 : LOGICAL :: do_ec_hfx = .FALSE.
64 : LOGICAL :: should_update = .FALSE.
65 : LOGICAL :: use_ls_solver = .FALSE.
66 : LOGICAL :: reuse_hfx = .FALSE.
67 : LOGICAL :: basis_inconsistent = .FALSE.
68 : ! debug
69 : LOGICAL :: debug_forces = .FALSE.
70 : LOGICAL :: debug_stress = .FALSE.
71 : LOGICAL :: debug_external = .FALSE.
72 : ! basis set
73 : CHARACTER(len=20) :: basis = ""
74 : LOGICAL :: mao = .FALSE.
75 : ! Skip EC calculation if ground-state didnt converge
76 : LOGICAL :: do_skip = .FALSE., skip_ec = .FALSE.
77 : INTEGER :: mao_max_iter = 0
78 : REAL(KIND=dp) :: mao_eps_grad = 0.0_dp
79 : REAL(KIND=dp) :: mao_eps1 = 0.0_dp
80 : INTEGER :: mao_iolevel = 0
81 : ! energy components
82 : REAL(KIND=dp) :: etotal = 0.0_dp, old_etotal = 0.0_dp
83 : REAL(KIND=dp) :: eband = 0.0_dp, ecore = 0.0_dp, exc = 0.0_dp, &
84 : ehartree = 0.0_dp, vhxc = 0.0_dp
85 : REAL(KIND=dp) :: edispersion = 0.0_dp, efield_elec = 0.0_dp, &
86 : efield_nuclear = 0.0_dp, ex = 0.0_dp, exc_aux_fit = 0.0_dp
87 : ! forces
88 : TYPE(qs_force_type), DIMENSION(:), POINTER :: force => Null()
89 : ! full neighbor lists and corresponding task list
90 : TYPE(neighbor_list_set_p_type), &
91 : DIMENSION(:), POINTER :: sab_orb => Null(), sac_ppl => Null(), sap_ppnl => Null()
92 : TYPE(task_list_type), POINTER :: task_list => Null()
93 : ! the XC function to be used for the correction, dispersion info
94 : TYPE(section_vals_type), POINTER :: xc_section => Null()
95 : TYPE(qs_dispersion_type), POINTER :: dispersion_env => Null()
96 : ! matrices in complete basis
97 : ! KS: Kohn-Sham; H: Core; S: overlap; T: kinetic energy;
98 : ! P: Harris density, W: Harris energy weighted density
99 : TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: matrix_ks => Null(), &
100 : matrix_h => Null(), &
101 : matrix_s => Null(), &
102 : matrix_t => Null(), &
103 : matrix_p => Null(), &
104 : matrix_w => Null()
105 : ! reduce basis
106 : TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: mao_coef => Null()
107 : ! external energy calclulation
108 : TYPE(cp_fm_type), DIMENSION(:), POINTER :: mo_occ => NULL()
109 : TYPE(cp_fm_type), DIMENSION(:), POINTER :: cpmos => NULL()
110 : ! CP equations
111 : TYPE(qs_p_env_type), POINTER :: p_env => Null()
112 : TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_hz => Null(), matrix_wz => Null(), &
113 : matrix_z => Null(), z_admm => Null()
114 : ! Harris (rhoout), and response density (rhoz) on grid
115 : TYPE(pw_r3d_rs_type), DIMENSION(:), POINTER :: rhoout_r => Null(), &
116 : rhoz_r => Null()
117 : ! potentials from input density
118 : TYPE(pw_r3d_rs_type) :: vh_rspace = pw_r3d_rs_type()
119 : TYPE(pw_r3d_rs_type), DIMENSION(:), POINTER :: vxc_rspace => Null(), &
120 : vtau_rspace => Null(), &
121 : vadmm_rspace => Null()
122 : ! efield
123 : TYPE(efield_berry_type), POINTER :: efield => NULL()
124 : ! LS matrices and types
125 : TYPE(ls_scf_env_type), POINTER :: ls_env => Null()
126 : ! Environment for Hartree-Fock exchange
127 : TYPE(hfx_type), DIMENSION(:, :), POINTER :: x_data => Null()
128 : ! ADMM XC environments
129 : TYPE(section_vals_type), POINTER :: xc_section_primary => Null(), &
130 : xc_section_aux => Null()
131 : ! External
132 : CHARACTER(len=40) :: exresp_fn = ""
133 : CHARACTER(len=40) :: exresult_fn = ""
134 : LOGICAL :: do_error = .FALSE.
135 : REAL(KIND=dp), DIMENSION(3, 3) :: rpv = 0.0_dp, rpverror = 0.0_dp
136 : REAL(KIND=dp), DIMENSION(:, :), POINTER :: rf => NULL(), &
137 : rferror => NULL()
138 : END TYPE energy_correction_type
139 :
140 : CONTAINS
141 :
142 : ! **************************************************************************************************
143 : !> \brief ...
144 : !> \param ec_env ...
145 : ! **************************************************************************************************
146 7366 : SUBROUTINE ec_env_release(ec_env)
147 : TYPE(energy_correction_type), POINTER :: ec_env
148 :
149 : CHARACTER(LEN=*), PARAMETER :: routineN = 'ec_env_release'
150 :
151 : INTEGER :: handle, iab
152 :
153 7366 : CALL timeset(routineN, handle)
154 :
155 7366 : IF (ASSOCIATED(ec_env)) THEN
156 : ! neighbor lists
157 7366 : CALL release_neighbor_list_sets(ec_env%sab_orb)
158 7366 : CALL release_neighbor_list_sets(ec_env%sac_ppl)
159 7366 : CALL release_neighbor_list_sets(ec_env%sap_ppnl)
160 : ! forces
161 7366 : IF (ASSOCIATED(ec_env%force)) CALL deallocate_qs_force(ec_env%force)
162 : ! operator matrices
163 7366 : IF (ASSOCIATED(ec_env%matrix_ks)) CALL dbcsr_deallocate_matrix_set(ec_env%matrix_ks)
164 7366 : IF (ASSOCIATED(ec_env%matrix_h)) CALL dbcsr_deallocate_matrix_set(ec_env%matrix_h)
165 7366 : IF (ASSOCIATED(ec_env%matrix_s)) CALL dbcsr_deallocate_matrix_set(ec_env%matrix_s)
166 7366 : IF (ASSOCIATED(ec_env%matrix_t)) CALL dbcsr_deallocate_matrix_set(ec_env%matrix_t)
167 7366 : IF (ASSOCIATED(ec_env%matrix_p)) CALL dbcsr_deallocate_matrix_set(ec_env%matrix_p)
168 7366 : IF (ASSOCIATED(ec_env%matrix_w)) CALL dbcsr_deallocate_matrix_set(ec_env%matrix_w)
169 7366 : IF (ASSOCIATED(ec_env%task_list)) THEN
170 236 : CALL deallocate_task_list(ec_env%task_list)
171 : END IF
172 : ! reduced basis
173 7366 : IF (ASSOCIATED(ec_env%mao_coef)) CALL dbcsr_deallocate_matrix_set(ec_env%mao_coef)
174 : ! dispersion environment
175 7366 : IF (ASSOCIATED(ec_env%dispersion_env)) THEN
176 236 : CALL qs_dispersion_release(ec_env%dispersion_env)
177 : END IF
178 :
179 7366 : IF (ASSOCIATED(ec_env%matrix_hz)) CALL dbcsr_deallocate_matrix_set(ec_env%matrix_hz)
180 7366 : IF (ASSOCIATED(ec_env%matrix_wz)) CALL dbcsr_deallocate_matrix_set(ec_env%matrix_wz)
181 7366 : IF (ASSOCIATED(ec_env%matrix_z)) CALL dbcsr_deallocate_matrix_set(ec_env%matrix_z)
182 7366 : IF (ASSOCIATED(ec_env%z_admm)) CALL dbcsr_deallocate_matrix_set(ec_env%z_admm)
183 7366 : NULLIFY (ec_env%matrix_z, ec_env%matrix_hz, ec_env%matrix_wz)
184 7366 : NULLIFY (ec_env%z_admm)
185 :
186 7366 : IF (ASSOCIATED(ec_env%p_env)) THEN
187 216 : CALL p_env_release(ec_env%p_env)
188 216 : DEALLOCATE (ec_env%p_env)
189 : END IF
190 : ! potential
191 7366 : IF (ASSOCIATED(ec_env%vh_rspace%pw_grid)) THEN
192 236 : CALL ec_env%vh_rspace%release()
193 : END IF
194 7366 : IF (ASSOCIATED(ec_env%vxc_rspace)) THEN
195 472 : DO iab = 1, SIZE(ec_env%vxc_rspace)
196 472 : CALL ec_env%vxc_rspace(iab)%release()
197 : END DO
198 236 : DEALLOCATE (ec_env%vxc_rspace)
199 : END IF
200 7366 : IF (ASSOCIATED(ec_env%vtau_rspace)) THEN
201 32 : DO iab = 1, SIZE(ec_env%vtau_rspace)
202 32 : CALL ec_env%vtau_rspace(iab)%release()
203 : END DO
204 16 : DEALLOCATE (ec_env%vtau_rspace)
205 : END IF
206 7366 : IF (ASSOCIATED(ec_env%vadmm_rspace)) THEN
207 48 : DO iab = 1, SIZE(ec_env%vadmm_rspace)
208 48 : CALL ec_env%vadmm_rspace(iab)%release()
209 : END DO
210 24 : DEALLOCATE (ec_env%vadmm_rspace)
211 : END IF
212 7366 : CALL efield_berry_release(ec_env%efield)
213 :
214 7366 : IF (ASSOCIATED(ec_env%ls_env)) THEN
215 22 : CALL ls_scf_release(ec_env%ls_env)
216 : END IF
217 :
218 7366 : IF (.NOT. ec_env%reuse_hfx) THEN
219 7356 : IF (ASSOCIATED(ec_env%x_data)) CALL hfx_release(ec_env%x_data)
220 : END IF
221 :
222 7366 : IF (ASSOCIATED(ec_env%xc_section_aux)) CALL section_vals_release(ec_env%xc_section_aux)
223 7366 : IF (ASSOCIATED(ec_env%xc_section_primary)) CALL section_vals_release(ec_env%xc_section_primary)
224 :
225 7366 : CALL cp_fm_release(ec_env%mo_occ)
226 7366 : CALL cp_fm_release(ec_env%cpmos)
227 :
228 7366 : IF (ASSOCIATED(ec_env%rf)) THEN
229 4 : DEALLOCATE (ec_env%rf)
230 : END IF
231 7366 : IF (ASSOCIATED(ec_env%rferror)) THEN
232 4 : DEALLOCATE (ec_env%rferror)
233 : END IF
234 :
235 7366 : DEALLOCATE (ec_env)
236 :
237 : END IF
238 :
239 7366 : NULLIFY (ec_env)
240 :
241 7366 : CALL timestop(handle)
242 :
243 7366 : END SUBROUTINE ec_env_release
244 :
245 0 : END MODULE ec_env_types
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