Line data Source code
1 : !--------------------------------------------------------------------------------------------------!
2 : ! CP2K: A general program to perform molecular dynamics simulations !
3 : ! Copyright 2000-2024 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 : END TYPE excited_energy_type
79 :
80 : CONTAINS
81 :
82 : ! **************************************************************************************************
83 : !> \brief ...
84 : !> \param ex_env ...
85 : ! **************************************************************************************************
86 6686 : SUBROUTINE exstate_release(ex_env)
87 : TYPE(excited_energy_type), POINTER :: ex_env
88 :
89 6686 : IF (ASSOCIATED(ex_env)) THEN
90 :
91 6686 : CALL cp_fm_release(ex_env%evect)
92 6686 : CALL cp_fm_release(ex_env%cpmos)
93 : !
94 6686 : CALL exstate_matrix_release(ex_env)
95 : !
96 6686 : CALL exstate_potential_release(ex_env)
97 : !
98 6686 : CALL cp_fm_release(ex_env%wfn_history%evect)
99 6686 : CALL cp_fm_release(ex_env%wfn_history%cpmos)
100 :
101 6686 : DEALLOCATE (ex_env)
102 :
103 : END IF
104 :
105 6686 : END SUBROUTINE exstate_release
106 :
107 : ! **************************************************************************************************
108 : !> \brief ...
109 : !> \param ex_env ...
110 : ! **************************************************************************************************
111 6686 : SUBROUTINE exstate_matrix_release(ex_env)
112 : TYPE(excited_energy_type), POINTER :: ex_env
113 :
114 6686 : IF (ASSOCIATED(ex_env)) THEN
115 6686 : IF (ASSOCIATED(ex_env%matrix_pe)) CALL dbcsr_deallocate_matrix_set(ex_env%matrix_pe)
116 6686 : NULLIFY (ex_env%matrix_pe)
117 6686 : IF (ASSOCIATED(ex_env%matrix_hz)) CALL dbcsr_deallocate_matrix_set(ex_env%matrix_hz)
118 6686 : NULLIFY (ex_env%matrix_hz)
119 6686 : IF (ASSOCIATED(ex_env%matrix_pe_admm)) CALL dbcsr_deallocate_matrix_set(ex_env%matrix_pe_admm)
120 6686 : NULLIFY (ex_env%matrix_pe_admm)
121 6686 : IF (ASSOCIATED(ex_env%matrix_px1)) CALL dbcsr_deallocate_matrix_set(ex_env%matrix_px1)
122 6686 : NULLIFY (ex_env%matrix_px1)
123 6686 : IF (ASSOCIATED(ex_env%matrix_px1_admm)) CALL dbcsr_deallocate_matrix_set(ex_env%matrix_px1_admm)
124 6686 : NULLIFY (ex_env%matrix_px1_admm)
125 6686 : IF (ASSOCIATED(ex_env%matrix_px1_asymm)) CALL dbcsr_deallocate_matrix_set(ex_env%matrix_px1_asymm)
126 6686 : NULLIFY (ex_env%matrix_px1_asymm)
127 6686 : IF (ASSOCIATED(ex_env%matrix_px1_admm_asymm)) CALL dbcsr_deallocate_matrix_set(ex_env%matrix_px1_admm_asymm)
128 6686 : NULLIFY (ex_env%matrix_px1_admm_asymm)
129 6686 : IF (ASSOCIATED(ex_env%matrix_wx1)) CALL dbcsr_deallocate_matrix_set(ex_env%matrix_wx1)
130 6686 : NULLIFY (ex_env%matrix_wx1)
131 : END IF
132 :
133 6686 : END SUBROUTINE exstate_matrix_release
134 :
135 : ! **************************************************************************************************
136 : !> \brief ...
137 : !> \param ex_env ...
138 : ! **************************************************************************************************
139 7236 : SUBROUTINE exstate_potential_release(ex_env)
140 : TYPE(excited_energy_type), POINTER :: ex_env
141 :
142 : INTEGER :: iab
143 :
144 7236 : IF (ASSOCIATED(ex_env)) THEN
145 7236 : IF (ASSOCIATED(ex_env%vh_rspace%pw_grid)) THEN
146 550 : CALL ex_env%vh_rspace%release()
147 : END IF
148 7236 : IF (ASSOCIATED(ex_env%vxc_rspace)) THEN
149 1196 : DO iab = 1, SIZE(ex_env%vxc_rspace)
150 1196 : CALL ex_env%vxc_rspace(iab)%release()
151 : END DO
152 550 : DEALLOCATE (ex_env%vxc_rspace)
153 550 : NULLIFY (ex_env%vxc_rspace)
154 : END IF
155 7236 : IF (ASSOCIATED(ex_env%vtau_rspace)) THEN
156 0 : DO iab = 1, SIZE(ex_env%vtau_rspace)
157 0 : CALL ex_env%vtau_rspace(iab)%release()
158 : END DO
159 0 : DEALLOCATE (ex_env%vtau_rspace)
160 0 : NULLIFY (ex_env%vtau_rspace)
161 : END IF
162 7236 : IF (ASSOCIATED(ex_env%vadmm_rspace)) THEN
163 164 : DO iab = 1, SIZE(ex_env%vadmm_rspace)
164 164 : CALL ex_env%vadmm_rspace(iab)%release()
165 : END DO
166 78 : DEALLOCATE (ex_env%vadmm_rspace)
167 78 : NULLIFY (ex_env%vadmm_rspace)
168 : END IF
169 7236 : IF (ASSOCIATED(ex_env%local_rho_set)) THEN
170 76 : CALL local_rho_set_release(ex_env%local_rho_set)
171 76 : NULLIFY (ex_env%local_rho_set)
172 : END IF
173 7236 : IF (ASSOCIATED(ex_env%local_rho_set_admm)) THEN
174 10 : CALL local_rho_set_release(ex_env%local_rho_set_admm)
175 10 : NULLIFY (ex_env%local_rho_set_admm)
176 : END IF
177 : END IF
178 :
179 7236 : END SUBROUTINE exstate_potential_release
180 :
181 : ! **************************************************************************************************
182 : !> \brief Allocates and intitializes exstate_env
183 : !> \param ex_env the object to create
184 : !> \param excited_state ...
185 : !> \param dft_section ...
186 : !> \par History
187 : !> 2020.01 created
188 : !> \author JGH
189 : ! **************************************************************************************************
190 6686 : SUBROUTINE exstate_create(ex_env, excited_state, dft_section)
191 : TYPE(excited_energy_type), POINTER :: ex_env
192 : LOGICAL, INTENT(IN) :: excited_state
193 : TYPE(section_vals_type), POINTER :: dft_section
194 :
195 6686 : CPASSERT(.NOT. ASSOCIATED(ex_env))
196 6686 : ALLOCATE (ex_env)
197 : ex_env%evalue = 0.0_dp
198 : NULLIFY (ex_env%evect)
199 6686 : IF (excited_state) THEN
200 342 : CALL section_vals_val_get(dft_section, "EXCITED_STATES%STATE", i_val=ex_env%state)
201 : CALL section_vals_val_get(dft_section, "EXCITED_STATES%XC_KERNEL_METHOD", &
202 342 : i_val=ex_env%xc_kernel_method)
203 : CALL section_vals_val_get(dft_section, "EXCITED_STATES%DEBUG_FORCES", &
204 342 : l_val=ex_env%debug_forces)
205 : CALL section_vals_val_get(dft_section, "EXCITED_STATES%EPS_DELTA_RHO", &
206 342 : r_val=ex_env%eps_delta_rho)
207 : CALL section_vals_val_get(dft_section, "EXCITED_STATES%DIFF_ORDER", &
208 342 : i_val=ex_env%diff_order)
209 : ELSE
210 6344 : ex_env%state = 0
211 6344 : ex_env%xc_kernel_method = xc_kernel_method_best
212 : END IF
213 6686 : ex_env%wfn_history%evalue = 0.0_dp
214 6686 : ex_env%wfn_history%state = ex_env%state
215 6686 : ex_env%wfn_history%xsval = 1.0_dp
216 6686 : ex_env%wfn_history%gsval = 1.0_dp
217 6686 : ex_env%wfn_history%gsmin = 1.0_dp
218 6686 : NULLIFY (ex_env%wfn_history%cpmos)
219 6686 : NULLIFY (ex_env%wfn_history%evect)
220 :
221 6686 : END SUBROUTINE exstate_create
222 :
223 0 : END MODULE exstates_types
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