Line data Source code
1 : !--------------------------------------------------------------------------------------------------!
2 : ! CP2K: A general program to perform molecular dynamics simulations !
3 : ! Copyright 2000-2026 CP2K developers group <https://cp2k.org> !
4 : ! !
5 : ! SPDX-License-Identifier: GPL-2.0-or-later !
6 : !--------------------------------------------------------------------------------------------------!
7 :
8 : ! **************************************************************************************************
9 : !> \brief Types for excited states potential energies
10 : !> \par History
11 : !> 2020.01 created
12 : !> \author JGH
13 : ! **************************************************************************************************
14 : MODULE exstates_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 input_constants, ONLY: xc_kernel_method_best
20 : USE input_section_types, ONLY: section_vals_type,&
21 : section_vals_val_get
22 : USE kinds, ONLY: dp
23 : USE pw_types, ONLY: pw_r3d_rs_type
24 : USE qs_local_rho_types, ONLY: local_rho_set_release,&
25 : local_rho_type
26 : #include "./base/base_uses.f90"
27 :
28 : IMPLICIT NONE
29 :
30 : PRIVATE
31 :
32 : CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'exstates_types'
33 :
34 : PUBLIC :: excited_energy_type, exstate_release, exstate_create
35 : PUBLIC :: exstate_matrix_release, exstate_potential_release
36 : PUBLIC :: wfn_history_type
37 :
38 : ! *****************************************************************************
39 :
40 : TYPE wfn_history_type
41 : INTEGER :: state = -1
42 : REAL(KIND=dp) :: evalue = 0.0_dp
43 : TYPE(cp_fm_type), POINTER, DIMENSION(:) :: evect => NULL()
44 : TYPE(cp_fm_type), POINTER, DIMENSION(:) :: cpmos => NULL()
45 : REAL(KIND=dp) :: xsval = 0.0_dp, gsval = 0.0_dp, gsmin = 0.0_dp
46 : END TYPE wfn_history_type
47 :
48 : ! *****************************************************************************
49 : !> \brief Contains information on the excited states energy
50 : !> \par History
51 : !> 01.2020 created
52 : !> \author JGH
53 : ! *****************************************************************************
54 : TYPE excited_energy_type
55 : INTEGER :: state = -1
56 : REAL(KIND=dp) :: evalue = 0.0_dp
57 : INTEGER :: xc_kernel_method = -1
58 : REAL(KIND=dp) :: eps_delta_rho = 1.E-02_dp
59 : INTEGER :: diff_order = -1
60 : LOGICAL :: debug_forces = .FALSE.
61 : TYPE(cp_fm_type), POINTER, DIMENSION(:) :: evect => NULL()
62 : TYPE(cp_fm_type), POINTER, DIMENSION(:) :: cpmos => NULL()
63 : TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_pe => NULL()
64 : TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_hz => NULL()
65 : TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_pe_admm => NULL()
66 : TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_px1 => NULL()
67 : TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_px1_admm => NULL()
68 : TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_px1_asymm => NULL()
69 : TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_px1_admm_asymm => NULL()
70 : TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_wx1 => NULL()
71 : TYPE(pw_r3d_rs_type) :: vh_rspace = pw_r3d_rs_type()
72 : TYPE(pw_r3d_rs_type), DIMENSION(:), POINTER :: vxc_rspace => NULL()
73 : TYPE(pw_r3d_rs_type), DIMENSION(:), POINTER :: vtau_rspace => NULL()
74 : TYPE(pw_r3d_rs_type), DIMENSION(:), POINTER :: vadmm_rspace => NULL()
75 : TYPE(pw_r3d_rs_type), DIMENSION(:), POINTER :: vadmm_tau_rspace => NULL()
76 : TYPE(local_rho_type), POINTER :: local_rho_set => NULL()
77 : TYPE(local_rho_type), POINTER :: local_rho_set_admm => NULL()
78 : TYPE(wfn_history_type) :: wfn_history = wfn_history_type()
79 : TYPE(cp_fm_type), POINTER, DIMENSION(:, :) :: bse_w_matrix_MO => NULL()
80 : TYPE(cp_fm_type), POINTER, DIMENSION(:, :) :: bse_a_matrix_MO => NULL()
81 : REAL(kind=dp), ALLOCATABLE, DIMENSION(:) :: gw_eigen
82 : TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_ks => NULL()
83 : END TYPE excited_energy_type
84 :
85 : CONTAINS
86 :
87 : ! **************************************************************************************************
88 : !> \brief ...
89 : !> \param ex_env ...
90 : ! **************************************************************************************************
91 7970 : SUBROUTINE exstate_release(ex_env)
92 : TYPE(excited_energy_type), POINTER :: ex_env
93 :
94 7970 : IF (ASSOCIATED(ex_env)) THEN
95 :
96 7970 : CALL cp_fm_release(ex_env%evect)
97 7970 : CALL cp_fm_release(ex_env%cpmos)
98 : !
99 7970 : CALL cp_fm_release(ex_env%bse_w_matrix_MO)
100 7970 : CALL cp_fm_release(ex_env%bse_a_matrix_MO)
101 : !
102 7970 : CALL exstate_matrix_release(ex_env)
103 : !
104 7970 : CALL exstate_potential_release(ex_env)
105 : !
106 7970 : CALL cp_fm_release(ex_env%wfn_history%evect)
107 7970 : CALL cp_fm_release(ex_env%wfn_history%cpmos)
108 :
109 7970 : IF (ALLOCATED(ex_env%gw_eigen)) &
110 4 : DEALLOCATE (ex_env%gw_eigen)
111 :
112 7970 : DEALLOCATE (ex_env)
113 :
114 : END IF
115 :
116 7970 : END SUBROUTINE exstate_release
117 :
118 : ! **************************************************************************************************
119 : !> \brief ...
120 : !> \param ex_env ...
121 : ! **************************************************************************************************
122 7970 : SUBROUTINE exstate_matrix_release(ex_env)
123 : TYPE(excited_energy_type), POINTER :: ex_env
124 :
125 7970 : IF (ASSOCIATED(ex_env)) THEN
126 7970 : IF (ASSOCIATED(ex_env%matrix_ks)) CALL dbcsr_deallocate_matrix_set(ex_env%matrix_ks)
127 7970 : NULLIFY (ex_env%matrix_ks)
128 7970 : IF (ASSOCIATED(ex_env%matrix_pe)) CALL dbcsr_deallocate_matrix_set(ex_env%matrix_pe)
129 7970 : NULLIFY (ex_env%matrix_pe)
130 7970 : IF (ASSOCIATED(ex_env%matrix_hz)) CALL dbcsr_deallocate_matrix_set(ex_env%matrix_hz)
131 7970 : NULLIFY (ex_env%matrix_hz)
132 7970 : IF (ASSOCIATED(ex_env%matrix_pe_admm)) CALL dbcsr_deallocate_matrix_set(ex_env%matrix_pe_admm)
133 7970 : NULLIFY (ex_env%matrix_pe_admm)
134 7970 : IF (ASSOCIATED(ex_env%matrix_px1)) CALL dbcsr_deallocate_matrix_set(ex_env%matrix_px1)
135 7970 : NULLIFY (ex_env%matrix_px1)
136 7970 : IF (ASSOCIATED(ex_env%matrix_px1_admm)) CALL dbcsr_deallocate_matrix_set(ex_env%matrix_px1_admm)
137 7970 : NULLIFY (ex_env%matrix_px1_admm)
138 7970 : IF (ASSOCIATED(ex_env%matrix_px1_asymm)) CALL dbcsr_deallocate_matrix_set(ex_env%matrix_px1_asymm)
139 7970 : NULLIFY (ex_env%matrix_px1_asymm)
140 7970 : IF (ASSOCIATED(ex_env%matrix_px1_admm_asymm)) CALL dbcsr_deallocate_matrix_set(ex_env%matrix_px1_admm_asymm)
141 7970 : NULLIFY (ex_env%matrix_px1_admm_asymm)
142 7970 : IF (ASSOCIATED(ex_env%matrix_wx1)) CALL dbcsr_deallocate_matrix_set(ex_env%matrix_wx1)
143 7970 : NULLIFY (ex_env%matrix_wx1)
144 : END IF
145 :
146 7970 : END SUBROUTINE exstate_matrix_release
147 :
148 : ! **************************************************************************************************
149 : !> \brief ...
150 : !> \param ex_env ...
151 : ! **************************************************************************************************
152 8612 : SUBROUTINE exstate_potential_release(ex_env)
153 : TYPE(excited_energy_type), POINTER :: ex_env
154 :
155 : INTEGER :: iab
156 :
157 8612 : IF (ASSOCIATED(ex_env)) THEN
158 8612 : IF (ASSOCIATED(ex_env%vh_rspace%pw_grid)) THEN
159 642 : CALL ex_env%vh_rspace%release()
160 : END IF
161 8612 : IF (ASSOCIATED(ex_env%vxc_rspace)) THEN
162 1392 : DO iab = 1, SIZE(ex_env%vxc_rspace)
163 1392 : CALL ex_env%vxc_rspace(iab)%release()
164 : END DO
165 642 : DEALLOCATE (ex_env%vxc_rspace)
166 642 : NULLIFY (ex_env%vxc_rspace)
167 : END IF
168 8612 : IF (ASSOCIATED(ex_env%vtau_rspace)) THEN
169 0 : DO iab = 1, SIZE(ex_env%vtau_rspace)
170 0 : CALL ex_env%vtau_rspace(iab)%release()
171 : END DO
172 0 : DEALLOCATE (ex_env%vtau_rspace)
173 0 : NULLIFY (ex_env%vtau_rspace)
174 : END IF
175 8612 : IF (ASSOCIATED(ex_env%vadmm_rspace)) THEN
176 180 : DO iab = 1, SIZE(ex_env%vadmm_rspace)
177 180 : CALL ex_env%vadmm_rspace(iab)%release()
178 : END DO
179 86 : DEALLOCATE (ex_env%vadmm_rspace)
180 86 : NULLIFY (ex_env%vadmm_rspace)
181 : END IF
182 8612 : IF (ASSOCIATED(ex_env%vadmm_tau_rspace)) THEN
183 0 : DO iab = 1, SIZE(ex_env%vadmm_tau_rspace)
184 0 : CALL ex_env%vadmm_tau_rspace(iab)%release()
185 : END DO
186 0 : DEALLOCATE (ex_env%vadmm_tau_rspace)
187 0 : NULLIFY (ex_env%vadmm_tau_rspace)
188 : END IF
189 8612 : IF (ASSOCIATED(ex_env%local_rho_set)) THEN
190 156 : CALL local_rho_set_release(ex_env%local_rho_set)
191 156 : NULLIFY (ex_env%local_rho_set)
192 : END IF
193 8612 : IF (ASSOCIATED(ex_env%local_rho_set_admm)) THEN
194 24 : CALL local_rho_set_release(ex_env%local_rho_set_admm)
195 24 : NULLIFY (ex_env%local_rho_set_admm)
196 : END IF
197 : END IF
198 :
199 8612 : END SUBROUTINE exstate_potential_release
200 :
201 : ! **************************************************************************************************
202 : !> \brief Allocates and intitializes exstate_env
203 : !> \param ex_env the object to create
204 : !> \param excited_state ...
205 : !> \param dft_section ...
206 : !> \par History
207 : !> 2020.01 created
208 : !> \author JGH
209 : ! **************************************************************************************************
210 7971 : SUBROUTINE exstate_create(ex_env, excited_state, dft_section)
211 : TYPE(excited_energy_type), POINTER :: ex_env
212 : LOGICAL, INTENT(IN) :: excited_state
213 : TYPE(section_vals_type), POINTER :: dft_section
214 :
215 7971 : CPASSERT(.NOT. ASSOCIATED(ex_env))
216 7971 : ALLOCATE (ex_env)
217 : ex_env%evalue = 0.0_dp
218 : NULLIFY (ex_env%evect)
219 : NULLIFY (ex_env%cpmos)
220 : NULLIFY (ex_env%bse_w_matrix_MO)
221 : NULLIFY (ex_env%bse_a_matrix_MO)
222 7971 : IF (excited_state) THEN
223 430 : CALL section_vals_val_get(dft_section, "EXCITED_STATES%STATE", i_val=ex_env%state)
224 : CALL section_vals_val_get(dft_section, "EXCITED_STATES%XC_KERNEL_METHOD", &
225 430 : i_val=ex_env%xc_kernel_method)
226 : CALL section_vals_val_get(dft_section, "EXCITED_STATES%DEBUG_FORCES", &
227 430 : l_val=ex_env%debug_forces)
228 : CALL section_vals_val_get(dft_section, "EXCITED_STATES%EPS_DELTA_RHO", &
229 430 : r_val=ex_env%eps_delta_rho)
230 : CALL section_vals_val_get(dft_section, "EXCITED_STATES%DIFF_ORDER", &
231 430 : i_val=ex_env%diff_order)
232 : ELSE
233 7541 : ex_env%state = 0
234 7541 : ex_env%xc_kernel_method = xc_kernel_method_best
235 : END IF
236 7971 : ex_env%wfn_history%evalue = 0.0_dp
237 7971 : ex_env%wfn_history%state = ex_env%state
238 7971 : ex_env%wfn_history%xsval = 1.0_dp
239 7971 : ex_env%wfn_history%gsval = 1.0_dp
240 7971 : ex_env%wfn_history%gsmin = 1.0_dp
241 7971 : NULLIFY (ex_env%wfn_history%cpmos)
242 7971 : NULLIFY (ex_env%wfn_history%evect)
243 :
244 7971 : END SUBROUTINE exstate_create
245 :
246 0 : END MODULE exstates_types
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