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 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 : REAL(kind=dp), ALLOCATABLE, DIMENSION(:) :: gw_eigen
80 : TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_ks => NULL()
81 : END TYPE excited_energy_type
82 :
83 : CONTAINS
84 :
85 : ! **************************************************************************************************
86 : !> \brief ...
87 : !> \param ex_env ...
88 : ! **************************************************************************************************
89 7444 : SUBROUTINE exstate_release(ex_env)
90 : TYPE(excited_energy_type), POINTER :: ex_env
91 :
92 7444 : IF (ASSOCIATED(ex_env)) THEN
93 :
94 7444 : CALL cp_fm_release(ex_env%evect)
95 7444 : CALL cp_fm_release(ex_env%cpmos)
96 : !
97 7444 : CALL cp_fm_release(ex_env%bse_w_matrix_MO)
98 : !
99 7444 : CALL exstate_matrix_release(ex_env)
100 : !
101 7444 : CALL exstate_potential_release(ex_env)
102 : !
103 7444 : CALL cp_fm_release(ex_env%wfn_history%evect)
104 7444 : CALL cp_fm_release(ex_env%wfn_history%cpmos)
105 :
106 7444 : IF (ALLOCATED(ex_env%gw_eigen)) &
107 0 : DEALLOCATE (ex_env%gw_eigen)
108 :
109 7444 : DEALLOCATE (ex_env)
110 :
111 : END IF
112 :
113 7444 : END SUBROUTINE exstate_release
114 :
115 : ! **************************************************************************************************
116 : !> \brief ...
117 : !> \param ex_env ...
118 : ! **************************************************************************************************
119 7444 : SUBROUTINE exstate_matrix_release(ex_env)
120 : TYPE(excited_energy_type), POINTER :: ex_env
121 :
122 7444 : IF (ASSOCIATED(ex_env)) THEN
123 7444 : IF (ASSOCIATED(ex_env%matrix_ks)) CALL dbcsr_deallocate_matrix_set(ex_env%matrix_ks)
124 7444 : NULLIFY (ex_env%matrix_ks)
125 7444 : IF (ASSOCIATED(ex_env%matrix_pe)) CALL dbcsr_deallocate_matrix_set(ex_env%matrix_pe)
126 7444 : NULLIFY (ex_env%matrix_pe)
127 7444 : IF (ASSOCIATED(ex_env%matrix_hz)) CALL dbcsr_deallocate_matrix_set(ex_env%matrix_hz)
128 7444 : NULLIFY (ex_env%matrix_hz)
129 7444 : IF (ASSOCIATED(ex_env%matrix_pe_admm)) CALL dbcsr_deallocate_matrix_set(ex_env%matrix_pe_admm)
130 7444 : NULLIFY (ex_env%matrix_pe_admm)
131 7444 : IF (ASSOCIATED(ex_env%matrix_px1)) CALL dbcsr_deallocate_matrix_set(ex_env%matrix_px1)
132 7444 : NULLIFY (ex_env%matrix_px1)
133 7444 : IF (ASSOCIATED(ex_env%matrix_px1_admm)) CALL dbcsr_deallocate_matrix_set(ex_env%matrix_px1_admm)
134 7444 : NULLIFY (ex_env%matrix_px1_admm)
135 7444 : IF (ASSOCIATED(ex_env%matrix_px1_asymm)) CALL dbcsr_deallocate_matrix_set(ex_env%matrix_px1_asymm)
136 7444 : NULLIFY (ex_env%matrix_px1_asymm)
137 7444 : IF (ASSOCIATED(ex_env%matrix_px1_admm_asymm)) CALL dbcsr_deallocate_matrix_set(ex_env%matrix_px1_admm_asymm)
138 7444 : NULLIFY (ex_env%matrix_px1_admm_asymm)
139 7444 : IF (ASSOCIATED(ex_env%matrix_wx1)) CALL dbcsr_deallocate_matrix_set(ex_env%matrix_wx1)
140 7444 : NULLIFY (ex_env%matrix_wx1)
141 : END IF
142 :
143 7444 : END SUBROUTINE exstate_matrix_release
144 :
145 : ! **************************************************************************************************
146 : !> \brief ...
147 : !> \param ex_env ...
148 : ! **************************************************************************************************
149 8008 : SUBROUTINE exstate_potential_release(ex_env)
150 : TYPE(excited_energy_type), POINTER :: ex_env
151 :
152 : INTEGER :: iab
153 :
154 8008 : IF (ASSOCIATED(ex_env)) THEN
155 8008 : IF (ASSOCIATED(ex_env%vh_rspace%pw_grid)) THEN
156 564 : CALL ex_env%vh_rspace%release()
157 : END IF
158 8008 : IF (ASSOCIATED(ex_env%vxc_rspace)) THEN
159 1236 : DO iab = 1, SIZE(ex_env%vxc_rspace)
160 1236 : CALL ex_env%vxc_rspace(iab)%release()
161 : END DO
162 564 : DEALLOCATE (ex_env%vxc_rspace)
163 564 : NULLIFY (ex_env%vxc_rspace)
164 : END IF
165 8008 : IF (ASSOCIATED(ex_env%vtau_rspace)) THEN
166 0 : DO iab = 1, SIZE(ex_env%vtau_rspace)
167 0 : CALL ex_env%vtau_rspace(iab)%release()
168 : END DO
169 0 : DEALLOCATE (ex_env%vtau_rspace)
170 0 : NULLIFY (ex_env%vtau_rspace)
171 : END IF
172 8008 : IF (ASSOCIATED(ex_env%vadmm_rspace)) THEN
173 164 : DO iab = 1, SIZE(ex_env%vadmm_rspace)
174 164 : CALL ex_env%vadmm_rspace(iab)%release()
175 : END DO
176 78 : DEALLOCATE (ex_env%vadmm_rspace)
177 78 : NULLIFY (ex_env%vadmm_rspace)
178 : END IF
179 8008 : IF (ASSOCIATED(ex_env%local_rho_set)) THEN
180 78 : CALL local_rho_set_release(ex_env%local_rho_set)
181 78 : NULLIFY (ex_env%local_rho_set)
182 : END IF
183 8008 : IF (ASSOCIATED(ex_env%local_rho_set_admm)) THEN
184 10 : CALL local_rho_set_release(ex_env%local_rho_set_admm)
185 10 : NULLIFY (ex_env%local_rho_set_admm)
186 : END IF
187 : END IF
188 :
189 8008 : END SUBROUTINE exstate_potential_release
190 :
191 : ! **************************************************************************************************
192 : !> \brief Allocates and intitializes exstate_env
193 : !> \param ex_env the object to create
194 : !> \param excited_state ...
195 : !> \param dft_section ...
196 : !> \par History
197 : !> 2020.01 created
198 : !> \author JGH
199 : ! **************************************************************************************************
200 7444 : SUBROUTINE exstate_create(ex_env, excited_state, dft_section)
201 : TYPE(excited_energy_type), POINTER :: ex_env
202 : LOGICAL, INTENT(IN) :: excited_state
203 : TYPE(section_vals_type), POINTER :: dft_section
204 :
205 7444 : CPASSERT(.NOT. ASSOCIATED(ex_env))
206 7444 : ALLOCATE (ex_env)
207 : ex_env%evalue = 0.0_dp
208 : NULLIFY (ex_env%evect)
209 : NULLIFY (ex_env%cpmos)
210 : NULLIFY (ex_env%bse_w_matrix_MO)
211 7444 : IF (excited_state) THEN
212 352 : CALL section_vals_val_get(dft_section, "EXCITED_STATES%STATE", i_val=ex_env%state)
213 : CALL section_vals_val_get(dft_section, "EXCITED_STATES%XC_KERNEL_METHOD", &
214 352 : i_val=ex_env%xc_kernel_method)
215 : CALL section_vals_val_get(dft_section, "EXCITED_STATES%DEBUG_FORCES", &
216 352 : l_val=ex_env%debug_forces)
217 : CALL section_vals_val_get(dft_section, "EXCITED_STATES%EPS_DELTA_RHO", &
218 352 : r_val=ex_env%eps_delta_rho)
219 : CALL section_vals_val_get(dft_section, "EXCITED_STATES%DIFF_ORDER", &
220 352 : i_val=ex_env%diff_order)
221 : ELSE
222 7092 : ex_env%state = 0
223 7092 : ex_env%xc_kernel_method = xc_kernel_method_best
224 : END IF
225 7444 : ex_env%wfn_history%evalue = 0.0_dp
226 7444 : ex_env%wfn_history%state = ex_env%state
227 7444 : ex_env%wfn_history%xsval = 1.0_dp
228 7444 : ex_env%wfn_history%gsval = 1.0_dp
229 7444 : ex_env%wfn_history%gsmin = 1.0_dp
230 7444 : NULLIFY (ex_env%wfn_history%cpmos)
231 7444 : NULLIFY (ex_env%wfn_history%evect)
232 :
233 7444 : END SUBROUTINE exstate_create
234 :
235 0 : END MODULE exstates_types
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