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(local_rho_type), POINTER :: local_rho_set => NULL()
76 : TYPE(local_rho_type), POINTER :: local_rho_set_admm => NULL()
77 : TYPE(wfn_history_type) :: wfn_history = wfn_history_type()
78 : TYPE(cp_fm_type), POINTER, DIMENSION(:, :) :: bse_w_matrix_MO => NULL()
79 : TYPE(cp_fm_type), POINTER, DIMENSION(:, :) :: bse_a_matrix_MO => NULL()
80 : REAL(kind=dp), ALLOCATABLE, DIMENSION(:) :: gw_eigen
81 : TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_ks => NULL()
82 : END TYPE excited_energy_type
83 :
84 : CONTAINS
85 :
86 : ! **************************************************************************************************
87 : !> \brief ...
88 : !> \param ex_env ...
89 : ! **************************************************************************************************
90 7722 : SUBROUTINE exstate_release(ex_env)
91 : TYPE(excited_energy_type), POINTER :: ex_env
92 :
93 7722 : IF (ASSOCIATED(ex_env)) THEN
94 :
95 7722 : CALL cp_fm_release(ex_env%evect)
96 7722 : CALL cp_fm_release(ex_env%cpmos)
97 : !
98 7722 : CALL cp_fm_release(ex_env%bse_w_matrix_MO)
99 7722 : CALL cp_fm_release(ex_env%bse_a_matrix_MO)
100 : !
101 7722 : CALL exstate_matrix_release(ex_env)
102 : !
103 7722 : CALL exstate_potential_release(ex_env)
104 : !
105 7722 : CALL cp_fm_release(ex_env%wfn_history%evect)
106 7722 : CALL cp_fm_release(ex_env%wfn_history%cpmos)
107 :
108 7722 : IF (ALLOCATED(ex_env%gw_eigen)) &
109 4 : DEALLOCATE (ex_env%gw_eigen)
110 :
111 7722 : DEALLOCATE (ex_env)
112 :
113 : END IF
114 :
115 7722 : END SUBROUTINE exstate_release
116 :
117 : ! **************************************************************************************************
118 : !> \brief ...
119 : !> \param ex_env ...
120 : ! **************************************************************************************************
121 7722 : SUBROUTINE exstate_matrix_release(ex_env)
122 : TYPE(excited_energy_type), POINTER :: ex_env
123 :
124 7722 : IF (ASSOCIATED(ex_env)) THEN
125 7722 : IF (ASSOCIATED(ex_env%matrix_ks)) CALL dbcsr_deallocate_matrix_set(ex_env%matrix_ks)
126 7722 : NULLIFY (ex_env%matrix_ks)
127 7722 : IF (ASSOCIATED(ex_env%matrix_pe)) CALL dbcsr_deallocate_matrix_set(ex_env%matrix_pe)
128 7722 : NULLIFY (ex_env%matrix_pe)
129 7722 : IF (ASSOCIATED(ex_env%matrix_hz)) CALL dbcsr_deallocate_matrix_set(ex_env%matrix_hz)
130 7722 : NULLIFY (ex_env%matrix_hz)
131 7722 : IF (ASSOCIATED(ex_env%matrix_pe_admm)) CALL dbcsr_deallocate_matrix_set(ex_env%matrix_pe_admm)
132 7722 : NULLIFY (ex_env%matrix_pe_admm)
133 7722 : IF (ASSOCIATED(ex_env%matrix_px1)) CALL dbcsr_deallocate_matrix_set(ex_env%matrix_px1)
134 7722 : NULLIFY (ex_env%matrix_px1)
135 7722 : IF (ASSOCIATED(ex_env%matrix_px1_admm)) CALL dbcsr_deallocate_matrix_set(ex_env%matrix_px1_admm)
136 7722 : NULLIFY (ex_env%matrix_px1_admm)
137 7722 : IF (ASSOCIATED(ex_env%matrix_px1_asymm)) CALL dbcsr_deallocate_matrix_set(ex_env%matrix_px1_asymm)
138 7722 : NULLIFY (ex_env%matrix_px1_asymm)
139 7722 : IF (ASSOCIATED(ex_env%matrix_px1_admm_asymm)) CALL dbcsr_deallocate_matrix_set(ex_env%matrix_px1_admm_asymm)
140 7722 : NULLIFY (ex_env%matrix_px1_admm_asymm)
141 7722 : IF (ASSOCIATED(ex_env%matrix_wx1)) CALL dbcsr_deallocate_matrix_set(ex_env%matrix_wx1)
142 7722 : NULLIFY (ex_env%matrix_wx1)
143 : END IF
144 :
145 7722 : END SUBROUTINE exstate_matrix_release
146 :
147 : ! **************************************************************************************************
148 : !> \brief ...
149 : !> \param ex_env ...
150 : ! **************************************************************************************************
151 8358 : SUBROUTINE exstate_potential_release(ex_env)
152 : TYPE(excited_energy_type), POINTER :: ex_env
153 :
154 : INTEGER :: iab
155 :
156 8358 : IF (ASSOCIATED(ex_env)) THEN
157 8358 : IF (ASSOCIATED(ex_env%vh_rspace%pw_grid)) THEN
158 636 : CALL ex_env%vh_rspace%release()
159 : END IF
160 8358 : IF (ASSOCIATED(ex_env%vxc_rspace)) THEN
161 1380 : DO iab = 1, SIZE(ex_env%vxc_rspace)
162 1380 : CALL ex_env%vxc_rspace(iab)%release()
163 : END DO
164 636 : DEALLOCATE (ex_env%vxc_rspace)
165 636 : NULLIFY (ex_env%vxc_rspace)
166 : END IF
167 8358 : IF (ASSOCIATED(ex_env%vtau_rspace)) THEN
168 0 : DO iab = 1, SIZE(ex_env%vtau_rspace)
169 0 : CALL ex_env%vtau_rspace(iab)%release()
170 : END DO
171 0 : DEALLOCATE (ex_env%vtau_rspace)
172 0 : NULLIFY (ex_env%vtau_rspace)
173 : END IF
174 8358 : IF (ASSOCIATED(ex_env%vadmm_rspace)) THEN
175 176 : DO iab = 1, SIZE(ex_env%vadmm_rspace)
176 176 : CALL ex_env%vadmm_rspace(iab)%release()
177 : END DO
178 84 : DEALLOCATE (ex_env%vadmm_rspace)
179 84 : NULLIFY (ex_env%vadmm_rspace)
180 : END IF
181 8358 : IF (ASSOCIATED(ex_env%local_rho_set)) THEN
182 150 : CALL local_rho_set_release(ex_env%local_rho_set)
183 150 : NULLIFY (ex_env%local_rho_set)
184 : END IF
185 8358 : IF (ASSOCIATED(ex_env%local_rho_set_admm)) THEN
186 22 : CALL local_rho_set_release(ex_env%local_rho_set_admm)
187 22 : NULLIFY (ex_env%local_rho_set_admm)
188 : END IF
189 : END IF
190 :
191 8358 : END SUBROUTINE exstate_potential_release
192 :
193 : ! **************************************************************************************************
194 : !> \brief Allocates and intitializes exstate_env
195 : !> \param ex_env the object to create
196 : !> \param excited_state ...
197 : !> \param dft_section ...
198 : !> \par History
199 : !> 2020.01 created
200 : !> \author JGH
201 : ! **************************************************************************************************
202 7722 : SUBROUTINE exstate_create(ex_env, excited_state, dft_section)
203 : TYPE(excited_energy_type), POINTER :: ex_env
204 : LOGICAL, INTENT(IN) :: excited_state
205 : TYPE(section_vals_type), POINTER :: dft_section
206 :
207 7722 : CPASSERT(.NOT. ASSOCIATED(ex_env))
208 7722 : ALLOCATE (ex_env)
209 : ex_env%evalue = 0.0_dp
210 : NULLIFY (ex_env%evect)
211 : NULLIFY (ex_env%cpmos)
212 : NULLIFY (ex_env%bse_w_matrix_MO)
213 : NULLIFY (ex_env%bse_a_matrix_MO)
214 7722 : IF (excited_state) THEN
215 424 : CALL section_vals_val_get(dft_section, "EXCITED_STATES%STATE", i_val=ex_env%state)
216 : CALL section_vals_val_get(dft_section, "EXCITED_STATES%XC_KERNEL_METHOD", &
217 424 : i_val=ex_env%xc_kernel_method)
218 : CALL section_vals_val_get(dft_section, "EXCITED_STATES%DEBUG_FORCES", &
219 424 : l_val=ex_env%debug_forces)
220 : CALL section_vals_val_get(dft_section, "EXCITED_STATES%EPS_DELTA_RHO", &
221 424 : r_val=ex_env%eps_delta_rho)
222 : CALL section_vals_val_get(dft_section, "EXCITED_STATES%DIFF_ORDER", &
223 424 : i_val=ex_env%diff_order)
224 : ELSE
225 7298 : ex_env%state = 0
226 7298 : ex_env%xc_kernel_method = xc_kernel_method_best
227 : END IF
228 7722 : ex_env%wfn_history%evalue = 0.0_dp
229 7722 : ex_env%wfn_history%state = ex_env%state
230 7722 : ex_env%wfn_history%xsval = 1.0_dp
231 7722 : ex_env%wfn_history%gsval = 1.0_dp
232 7722 : ex_env%wfn_history%gsmin = 1.0_dp
233 7722 : NULLIFY (ex_env%wfn_history%cpmos)
234 7722 : NULLIFY (ex_env%wfn_history%evect)
235 :
236 7722 : END SUBROUTINE exstate_create
237 :
238 0 : END MODULE exstates_types
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