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
10 : !> \author Jan Wilhelm
11 : !> \date 07.2023
12 : ! **************************************************************************************************
13 : MODULE post_scf_bandstructure_types
14 : USE basis_set_types, ONLY: gto_basis_set_p_type
15 : USE cp_cfm_types, ONLY: cp_cfm_release,&
16 : cp_cfm_type
17 : USE cp_dbcsr_api, ONLY: dbcsr_p_type,&
18 : dbcsr_release
19 : USE cp_dbcsr_operations, ONLY: dbcsr_deallocate_matrix_set
20 : USE cp_fm_types, ONLY: cp_fm_release,&
21 : cp_fm_type
22 : USE dbt_api, ONLY: dbt_destroy,&
23 : dbt_type
24 : USE input_constants, ONLY: rtp_method_bse,&
25 : small_cell_full_kp
26 : USE kinds, ONLY: default_string_length,&
27 : dp
28 : USE kpoint_types, ONLY: kpoint_release,&
29 : kpoint_type
30 : USE libint_2c_3c, ONLY: libint_potential_type
31 : USE message_passing, ONLY: mp_para_env_release,&
32 : mp_para_env_type
33 : USE qs_tensors_types, ONLY: neighbor_list_3c_type
34 : #include "./base/base_uses.f90"
35 :
36 : IMPLICIT NONE
37 :
38 : PRIVATE
39 :
40 : CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'post_scf_bandstructure_types'
41 :
42 : PUBLIC :: post_scf_bandstructure_type, band_edges_type, data_3_type, bs_env_release
43 :
44 : ! valence band maximum (VBM), conduction band minimum (CBM), direct band gap (DBG),
45 : ! indirect band gap (IDBG)
46 : TYPE band_edges_type
47 : REAL(KIND=dp) :: VBM = -1.0_dp, &
48 : CBM = -1.0_dp, &
49 : DBG = -1.0_dp, &
50 : IDBG = -1.0_dp
51 : END TYPE band_edges_type
52 :
53 : ! data type for storing 3-index quantities for small-cell, full-k-points GW code
54 : TYPE data_3_type
55 : REAL(KIND=dp), DIMENSION(:, :, :), ALLOCATABLE :: data_3
56 : END TYPE data_3_type
57 :
58 : TYPE post_scf_bandstructure_type
59 :
60 : ! decide which calculations will be done
61 : LOGICAL :: do_gw = .FALSE., &
62 : do_soc = .FALSE., &
63 : do_ldos = .FALSE.
64 :
65 : ! various eigenvalues computed in GW code, some depend on k-points
66 : ! and have therefore three dimensions (band index, k-point, spin)
67 : REAL(KIND=dp), DIMENSION(:, :), ALLOCATABLE :: eigenval_scf_Gamma
68 : REAL(KIND=dp), DIMENSION(:, :, :), ALLOCATABLE :: eigenval_scf, &
69 : eigenval_G0W0, &
70 : eigenval_HF, &
71 : eigenval_scGW0
72 : REAL(KIND=dp), DIMENSION(:, :), ALLOCATABLE :: eigenval_scf_soc, &
73 : eigenval_G0W0_soc
74 : TYPE(band_edges_type), DIMENSION(2) :: band_edges_scf_Gamma = band_edges_type()
75 : TYPE(band_edges_type) :: band_edges_scf = band_edges_type(), &
76 : band_edges_G0W0 = band_edges_type(), &
77 : band_edges_HF = band_edges_type()
78 :
79 : ! parameters that influence the GW flavor
80 : LOGICAL :: do_hedin_shift = .FALSE.
81 :
82 : ! general parameters on molecular orbitals and basis sets
83 : INTEGER :: n_ao = -1, &
84 : n_RI = -1, &
85 : n_spin = -1, &
86 : n_atom = -1, &
87 : max_AO_bf_per_atom = -1
88 : INTEGER, DIMENSION(:), ALLOCATABLE :: i_ao_start_from_atom, &
89 : i_ao_end_from_atom, &
90 : i_RI_start_from_atom, &
91 : i_RI_end_from_atom
92 : INTEGER, DIMENSION(2) :: n_occ = -1, &
93 : n_vir = -1
94 : REAL(KIND=dp) :: spin_degeneracy = -1.0_dp
95 : REAL(KIND=dp), DIMENSION(2) :: e_fermi = -1.0_dp
96 :
97 : ! kpoint mesh for chi, eps, W
98 : INTEGER, DIMENSION(:), POINTER :: nkp_grid_DOS_input => NULL(), &
99 : nkp_grid_chi_eps_W_input => NULL()
100 : INTEGER, DIMENSION(3) :: nkp_grid_chi_eps_W_orig = -1, &
101 : nkp_grid_chi_eps_W_extra = -1
102 : INTEGER :: nkp_chi_eps_W_orig = -1, &
103 : nkp_chi_eps_W_extra = -1, &
104 : nkp_chi_eps_W_orig_plus_extra = -1, &
105 : nkp_chi_eps_W_batch = -1, &
106 : num_chi_eps_W_batches = -1, &
107 : size_lattice_sum_V = -1
108 : TYPE(kpoint_type), POINTER :: kpoints_chi_eps_W => NULL(), &
109 : kpoints_DOS => NULL()
110 : LOGICAL :: approx_kp_extrapol = .FALSE.
111 :
112 : REAL(KIND=dp) :: wkp_orig = -1.0_dp
113 : REAL(KIND=dp), DIMENSION(:), ALLOCATABLE :: wkp_s_p, &
114 : wkp_no_extra
115 : INTEGER, DIMENSION(:), ALLOCATABLE :: l_RI
116 : INTEGER :: input_kp_bs_npoints = -1, &
117 : input_kp_bs_n_sp_pts = -1, &
118 : nkp_bs_and_DOS = -1, &
119 : nkp_only_bs = -1, &
120 : nkp_only_DOS = -1
121 : REAL(KIND=dp), DIMENSION(:, :), ALLOCATABLE :: xkp_special
122 :
123 : ! parameters for GW band structure calculation of small unit cell (with multiple unit cell)
124 : INTEGER :: small_cell_full_kp_or_large_cell_Gamma = -1, &
125 : nimages_scf = -1
126 : INTEGER, DIMENSION(3) :: periodic = -1
127 : REAL(KIND=dp), DIMENSION(3, 3) :: hmat = -1.0_dp
128 :
129 : ! imaginary time and frequency grids
130 : INTEGER :: num_time_freq_points = -1, &
131 : num_freq_points_fit = -1
132 : REAL(KIND=dp), DIMENSION(:), ALLOCATABLE :: imag_time_points, &
133 : imag_time_weights_freq_zero, &
134 : imag_freq_points, &
135 : imag_freq_points_fit
136 : REAL(KIND=dp), DIMENSION(:, :), ALLOCATABLE :: weights_cos_t_to_w, &
137 : weights_cos_w_to_t, &
138 : weights_sin_t_to_w
139 : INTEGER :: nparam_pade = -1, &
140 : num_points_per_magnitude = -1
141 : REAL(KIND=dp) :: freq_max_fit = -1.0_dp, &
142 : input_regularization_minimax = -1.0_dp, &
143 : regularization_minimax = -1.0_dp, &
144 : stabilize_exp = -1.0_dp
145 :
146 : ! filter threshold for matrix-tensor operations
147 : REAL(KIND=dp) :: eps_filter = -1.0_dp, &
148 : eps_atom_grid_2d_mat = -1.0_dp
149 :
150 : ! threshold for inverting ao overlap matrix, RI cfm_1d
151 : REAL(KIND=dp) :: eps_eigval_mat_s = -1.0_dp, &
152 : eps_eigval_mat_RI = -1.0_dp, &
153 : input_regularization_RI = -1.0_dp, &
154 : regularization_RI = -1.0_dp
155 :
156 : ! global full cfm_1d used in GW
157 : TYPE(cp_fm_type) :: fm_s_Gamma = cp_fm_type(), &
158 : fm_Gocc = cp_fm_type(), &
159 : fm_Gvir = cp_fm_type()
160 : TYPE(cp_fm_type), DIMENSION(2) :: fm_ks_Gamma = cp_fm_type(), &
161 : fm_V_xc_Gamma = cp_fm_type(), &
162 : fm_mo_coeff_Gamma = cp_fm_type()
163 : TYPE(cp_fm_type), DIMENSION(4) :: fm_work_mo = cp_fm_type()
164 : TYPE(cp_fm_type) :: fm_RI_RI = cp_fm_type(), &
165 : fm_chi_Gamma_freq = cp_fm_type(), &
166 : fm_W_MIC_freq = cp_fm_type(), &
167 : fm_W_MIC_freq_1_extra = cp_fm_type(), &
168 : fm_W_MIC_freq_1_no_extra = cp_fm_type(), &
169 : fm_W_MIC_freq_zero = cp_fm_type(), &
170 : fm_h_G0W0_Gamma = cp_fm_type()
171 : TYPE(cp_cfm_type) :: cfm_work_mo = cp_cfm_type(), &
172 : cfm_work_mo_2 = cp_cfm_type()
173 :
174 : ! global dbcsr cfm_1d used in GW
175 : TYPE(dbcsr_p_type) :: mat_ao_ao = dbcsr_p_type(), &
176 : mat_RI_RI = dbcsr_p_type()
177 : TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: mat_chi_Gamma_tau => NULL()
178 :
179 : ! local dbcsr cfm_1d used in GW (local in tensor group)
180 : TYPE(dbcsr_p_type) :: mat_ao_ao_tensor = dbcsr_p_type(), &
181 : mat_RI_RI_tensor = dbcsr_p_type()
182 :
183 : ! tensors for sparse matrix-tensor operations
184 : #if defined(FTN_NO_DEFAULT_INIT)
185 : TYPE(dbt_type) :: t_G, &
186 : t_chi, &
187 : t_W, &
188 : t_RI_AO__AO, &
189 : t_RI__AO_AO
190 : #else
191 : TYPE(dbt_type) :: t_G = dbt_type(), &
192 : t_chi = dbt_type(), &
193 : t_W = dbt_type(), &
194 : t_RI_AO__AO = dbt_type(), &
195 : t_RI__AO_AO = dbt_type()
196 : #endif
197 :
198 : ! parameters and data for parallelization
199 : INTEGER :: group_size_tensor = -1, &
200 : tensor_group_color = -1, &
201 : num_tensor_groups = -1
202 : REAL(KIND=dp) :: input_memory_per_proc_GB = -1.0_dp
203 : TYPE(mp_para_env_type), POINTER :: para_env => NULL(), &
204 : para_env_tensor => NULL()
205 : REAL(KIND=dp) :: occupation_3c_int = -1.0_dp, &
206 : max_dist_AO_atoms = -1.0_dp, &
207 : safety_factor_memory = -1.0_dp
208 :
209 : ! parallelization: atom range i and atom range j for tensor group
210 : INTEGER, DIMENSION(2) :: atoms_i = -1, &
211 : atoms_j = -1
212 : INTEGER :: n_atom_i = -1, &
213 : n_intervals_i = -1, &
214 : n_atom_j = -1, &
215 : n_intervals_j = -1, &
216 : n_atom_per_interval_ij = -1, &
217 : n_intervals_inner_loop_atoms = -1, &
218 : n_atom_per_IL_interval = -1
219 : INTEGER, DIMENSION(:, :), ALLOCATABLE :: i_atom_intervals, &
220 : j_atom_intervals, &
221 : inner_loop_atom_intervals, &
222 : atoms_i_t_group, &
223 : atoms_j_t_group
224 : LOGICAL, DIMENSION(:, :), ALLOCATABLE :: skip_Sigma_occ, &
225 : skip_Sigma_vir
226 : ! Marek : rtbse_method
227 : INTEGER :: rtp_method = rtp_method_bse
228 :
229 : ! check-arrays and names for restarting
230 : LOGICAL, DIMENSION(:), ALLOCATABLE :: read_chi, &
231 : calc_chi
232 : LOGICAL, DIMENSION(:, :), ALLOCATABLE :: Sigma_c_exists
233 : LOGICAL :: all_W_exist = .FALSE., &
234 : Sigma_x_exists = .FALSE.
235 : CHARACTER(LEN=3) :: chi_name = "chi"
236 : CHARACTER(LEN=6) :: W_time_name = "W_time"
237 : CHARACTER(LEN=7) :: Sigma_x_name = "Sigma_x"
238 : CHARACTER(LEN=13) :: Sigma_p_name = "Sigma_pos_tau", &
239 : Sigma_n_name = "Sigma_neg_tau"
240 : CHARACTER(LEN=default_string_length) :: prefix = ""
241 : INTEGER :: unit_nr = -1
242 :
243 : ! parameters and data for basis sets
244 : TYPE(gto_basis_set_p_type), &
245 : DIMENSION(:), ALLOCATABLE :: basis_set_AO, &
246 : basis_set_RI
247 : INTEGER, DIMENSION(:), ALLOCATABLE :: sizes_AO, &
248 : sizes_RI
249 : TYPE(neighbor_list_3c_type) :: nl_3c = neighbor_list_3c_type()
250 : TYPE(libint_potential_type) :: ri_metric = libint_potential_type(), &
251 : trunc_coulomb = libint_potential_type()
252 :
253 : ! parameters for SOC calculation
254 : REAL(KIND=dp) :: energy_window_soc = -1.0_dp
255 : ! sizes: mat_V_SOC_xyz: xyz, img
256 : TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: mat_V_SOC_xyz => NULL()
257 : TYPE(cp_fm_type), DIMENSION(3) :: fm_V_SOC_xyz_mo = cp_fm_type()
258 : ! small-cell GW: dimension = number of kpoints; large-cell GW: Gamma-point, dimension = 1
259 : TYPE(cp_cfm_type), DIMENSION(:), ALLOCATABLE :: cfm_SOC_spinor_ao
260 : TYPE(band_edges_type) :: band_edges_scf_SOC = band_edges_type(), &
261 : band_edges_G0W0_SOC = band_edges_type()
262 :
263 : ! parameters for DOS and PDOS calculation
264 : REAL(KIND=dp) :: energy_window_DOS = -1.0_dp, &
265 : energy_step_DOS = -1.0_dp, &
266 : broadening_DOS = -1.0_dp
267 :
268 : ! parameters for LDOS calculation (LDOS: local density of states)
269 : INTEGER :: int_ldos_xyz = -1
270 : INTEGER, DIMENSION(:), POINTER :: bin_mesh => NULL()
271 : INTEGER :: n_bins_max_for_printing = -1
272 : REAL(KIND=dp) :: unit_ldos_int_z_inv_Ang2_eV = -1.0_dp
273 :
274 : ! quantities only needed for small cells and k-point sampling in DFT (small_cell_full_kp)
275 : INTEGER :: nkp_scf_desymm = -1, &
276 : nimages_3c = -1, &
277 : nimages_scf_desymm = -1, &
278 : nimages_Delta_R = -1
279 : TYPE(kpoint_type), POINTER :: kpoints_scf_desymm => NULL(), &
280 : kpoints_scf_desymm_2 => NULL()
281 : INTEGER, DIMENSION(3) :: cell_grid_scf_desymm = -1
282 : INTEGER, DIMENSION(:, :), ALLOCATABLE :: index_to_cell_3c, &
283 : index_to_cell_Delta_R
284 : INTEGER, DIMENSION(:, :, :), POINTER :: cell_to_index_3c => NULL(), &
285 : cell_to_index_Delta_R => NULL()
286 : REAL(KIND=dp) :: heuristic_filter_factor = -1.0_dp
287 :
288 : ! small_cell_full_kp parallelization
289 : INTEGER :: n_tasks_Delta_R_local = -1
290 : INTEGER, DIMENSION(:), ALLOCATABLE :: task_Delta_R
291 : INTEGER, DIMENSION(:, :), ALLOCATABLE :: nblocks_3c
292 : LOGICAL, DIMENSION(:), ALLOCATABLE :: skip_DR_chi, &
293 : skip_DR_Sigma
294 : LOGICAL, DIMENSION(:, :, :), ALLOCATABLE :: skip_DR_R_R2_MxM_chi, &
295 : skip_DR_R1_R_MxM_Sigma, &
296 : skip_DR_R12_S_Goccx3c_chi, &
297 : skip_DR_R12_S_Gvirx3c_chi, &
298 : skip_DR_R1_S2_Gx3c_Sigma
299 :
300 : ! cfm for k-dep overl mat S_µν(k), KS mat h_µν(k,spin) and mo coeff C_μn(k,spin) from SCF
301 : TYPE(cp_cfm_type), DIMENSION(:), ALLOCATABLE :: cfm_s_kp
302 : TYPE(cp_cfm_type), DIMENSION(:, :), ALLOCATABLE :: cfm_mo_coeff_kp, &
303 : cfm_ks_kp
304 : TYPE(cp_fm_type), DIMENSION(:), ALLOCATABLE :: fm_G_S, &
305 : fm_Sigma_x_R
306 : TYPE(cp_fm_type), DIMENSION(:, :), ALLOCATABLE :: fm_V_xc_R, &
307 : fm_chi_R_t, &
308 : fm_MWM_R_t
309 : TYPE(cp_fm_type), DIMENSION(:, :, :), ALLOCATABLE :: fm_Sigma_c_R_neg_tau, &
310 : fm_Sigma_c_R_pos_tau
311 : REAL(KIND=dp), DIMENSION(:, :, :), ALLOCATABLE :: v_xc_n
312 : TYPE(dbt_type), ALLOCATABLE, DIMENSION(:, :) :: t_3c_int
313 :
314 : END TYPE post_scf_bandstructure_type
315 :
316 : CONTAINS
317 :
318 : ! **************************************************************************************************
319 : !> \brief ...
320 : !> \param bs_env ...
321 : ! **************************************************************************************************
322 28 : SUBROUTINE bs_env_release(bs_env)
323 : TYPE(post_scf_bandstructure_type), POINTER :: bs_env
324 :
325 : CHARACTER(LEN=*), PARAMETER :: routineN = 'bs_env_release'
326 :
327 : INTEGER :: handle
328 :
329 28 : CALL timeset(routineN, handle)
330 :
331 28 : CPASSERT(ASSOCIATED(bs_env))
332 :
333 28 : CALL safe_kpoints_release(bs_env%kpoints_chi_eps_W)
334 28 : CALL safe_kpoints_release(bs_env%kpoints_DOS)
335 28 : CALL safe_kpoints_release(bs_env%kpoints_scf_desymm)
336 28 : CALL safe_kpoints_release(bs_env%kpoints_scf_desymm_2)
337 :
338 28 : IF (ALLOCATED(bs_env%wkp_s_p)) DEALLOCATE (bs_env%wkp_s_p)
339 28 : IF (ALLOCATED(bs_env%wkp_no_extra)) DEALLOCATE (bs_env%wkp_no_extra)
340 28 : IF (ALLOCATED(bs_env%l_RI)) DEALLOCATE (bs_env%l_RI)
341 28 : IF (ALLOCATED(bs_env%xkp_special)) DEALLOCATE (bs_env%xkp_special)
342 28 : IF (ALLOCATED(bs_env%imag_time_points)) DEALLOCATE (bs_env%imag_time_points)
343 28 : IF (ALLOCATED(bs_env%imag_time_weights_freq_zero)) DEALLOCATE (bs_env%imag_time_weights_freq_zero)
344 28 : IF (ALLOCATED(bs_env%imag_freq_points)) DEALLOCATE (bs_env%imag_freq_points)
345 28 : IF (ALLOCATED(bs_env%eigenval_scf_Gamma)) DEALLOCATE (bs_env%eigenval_scf_Gamma)
346 28 : IF (ALLOCATED(bs_env%eigenval_scf)) DEALLOCATE (bs_env%eigenval_scf)
347 28 : IF (ALLOCATED(bs_env%eigenval_G0W0)) DEALLOCATE (bs_env%eigenval_G0W0)
348 28 : IF (ALLOCATED(bs_env%eigenval_HF)) DEALLOCATE (bs_env%eigenval_HF)
349 28 : IF (ALLOCATED(bs_env%eigenval_scGW0)) DEALLOCATE (bs_env%eigenval_scGW0)
350 28 : IF (ALLOCATED(bs_env%eigenval_scf_soc)) DEALLOCATE (bs_env%eigenval_scf_soc)
351 28 : IF (ALLOCATED(bs_env%eigenval_G0W0_soc)) DEALLOCATE (bs_env%eigenval_G0W0_soc)
352 28 : IF (ALLOCATED(bs_env%i_ao_start_from_atom)) DEALLOCATE (bs_env%i_ao_start_from_atom)
353 28 : IF (ALLOCATED(bs_env%i_ao_end_from_atom)) DEALLOCATE (bs_env%i_ao_end_from_atom)
354 28 : IF (ALLOCATED(bs_env%i_RI_start_from_atom)) DEALLOCATE (bs_env%i_RI_start_from_atom)
355 28 : IF (ALLOCATED(bs_env%i_RI_end_from_atom)) DEALLOCATE (bs_env%i_RI_end_from_atom)
356 28 : IF (ALLOCATED(bs_env%i_atom_intervals)) DEALLOCATE (bs_env%i_atom_intervals)
357 28 : IF (ALLOCATED(bs_env%j_atom_intervals)) DEALLOCATE (bs_env%j_atom_intervals)
358 28 : IF (ALLOCATED(bs_env%atoms_i_t_group)) DEALLOCATE (bs_env%atoms_i_t_group)
359 28 : IF (ALLOCATED(bs_env%atoms_j_t_group)) DEALLOCATE (bs_env%atoms_j_t_group)
360 28 : IF (ALLOCATED(bs_env%skip_Sigma_occ)) DEALLOCATE (bs_env%skip_Sigma_occ)
361 28 : IF (ALLOCATED(bs_env%skip_Sigma_vir)) DEALLOCATE (bs_env%skip_Sigma_vir)
362 28 : IF (ALLOCATED(bs_env%read_chi)) DEALLOCATE (bs_env%read_chi)
363 28 : IF (ALLOCATED(bs_env%calc_chi)) DEALLOCATE (bs_env%calc_chi)
364 28 : IF (ALLOCATED(bs_env%Sigma_c_exists)) DEALLOCATE (bs_env%Sigma_c_exists)
365 28 : IF (ALLOCATED(bs_env%sizes_AO)) DEALLOCATE (bs_env%sizes_AO)
366 28 : IF (ALLOCATED(bs_env%sizes_RI)) DEALLOCATE (bs_env%sizes_RI)
367 28 : IF (ALLOCATED(bs_env%index_to_cell_3c)) DEALLOCATE (bs_env%index_to_cell_3c)
368 28 : IF (ALLOCATED(bs_env%index_to_cell_Delta_R)) DEALLOCATE (bs_env%index_to_cell_Delta_R)
369 28 : IF (ASSOCIATED(bs_env%cell_to_index_3c)) DEALLOCATE (bs_env%cell_to_index_3c)
370 28 : IF (ASSOCIATED(bs_env%cell_to_index_Delta_R)) DEALLOCATE (bs_env%cell_to_index_Delta_R)
371 28 : IF (ALLOCATED(bs_env%task_Delta_R)) DEALLOCATE (bs_env%task_Delta_R)
372 28 : IF (ALLOCATED(bs_env%nblocks_3c)) DEALLOCATE (bs_env%nblocks_3c)
373 28 : IF (ALLOCATED(bs_env%skip_DR_chi)) DEALLOCATE (bs_env%skip_DR_chi)
374 28 : IF (ALLOCATED(bs_env%skip_DR_Sigma)) DEALLOCATE (bs_env%skip_DR_Sigma)
375 28 : IF (ALLOCATED(bs_env%skip_DR_R_R2_MxM_chi)) DEALLOCATE (bs_env%skip_DR_R_R2_MxM_chi)
376 28 : IF (ALLOCATED(bs_env%skip_DR_R1_R_MxM_Sigma)) DEALLOCATE (bs_env%skip_DR_R1_R_MxM_Sigma)
377 28 : IF (ALLOCATED(bs_env%skip_DR_R12_S_Goccx3c_chi)) DEALLOCATE (bs_env%skip_DR_R12_S_Goccx3c_chi)
378 28 : IF (ALLOCATED(bs_env%skip_DR_R12_S_Gvirx3c_chi)) DEALLOCATE (bs_env%skip_DR_R12_S_Gvirx3c_chi)
379 28 : IF (ALLOCATED(bs_env%skip_DR_R1_S2_Gx3c_Sigma)) DEALLOCATE (bs_env%skip_DR_R1_S2_Gx3c_Sigma)
380 :
381 28 : CALL cp_fm_release(bs_env%fm_s_Gamma)
382 28 : CALL cp_fm_release(bs_env%fm_ks_Gamma(1))
383 28 : CALL cp_fm_release(bs_env%fm_ks_Gamma(2))
384 28 : CALL cp_fm_release(bs_env%fm_V_xc_Gamma(1))
385 28 : CALL cp_fm_release(bs_env%fm_V_xc_Gamma(2))
386 28 : CALL cp_fm_release(bs_env%fm_mo_coeff_Gamma(1))
387 28 : CALL cp_fm_release(bs_env%fm_mo_coeff_Gamma(2))
388 28 : CALL cp_fm_release(bs_env%fm_Gocc)
389 28 : CALL cp_fm_release(bs_env%fm_Gvir)
390 28 : CALL cp_fm_release(bs_env%fm_work_mo(1))
391 28 : CALL cp_fm_release(bs_env%fm_work_mo(2))
392 28 : CALL cp_fm_release(bs_env%fm_work_mo(3))
393 28 : CALL cp_fm_release(bs_env%fm_work_mo(4))
394 28 : CALL cp_fm_release(bs_env%fm_RI_RI)
395 28 : CALL cp_fm_release(bs_env%fm_chi_Gamma_freq)
396 28 : CALL cp_fm_release(bs_env%fm_W_MIC_freq)
397 28 : IF (bs_env%rtp_method == rtp_method_bse) CALL cp_fm_release(bs_env%fm_W_MIC_freq_zero)
398 28 : CALL cp_fm_release(bs_env%fm_W_MIC_freq_1_extra)
399 28 : CALL cp_fm_release(bs_env%fm_W_MIC_freq_1_no_extra)
400 28 : CALL cp_cfm_release(bs_env%cfm_work_mo)
401 28 : CALL cp_cfm_release(bs_env%cfm_work_mo_2)
402 :
403 28 : CALL safe_fm_destroy_1d(bs_env%fm_G_S)
404 28 : CALL safe_fm_destroy_1d(bs_env%fm_Sigma_x_R)
405 28 : CALL safe_fm_destroy_2d(bs_env%fm_V_xc_R)
406 28 : CALL safe_fm_destroy_2d(bs_env%fm_chi_R_t)
407 28 : CALL safe_fm_destroy_2d(bs_env%fm_MWM_R_t)
408 28 : CALL safe_fm_destroy_3d(bs_env%fm_Sigma_c_R_neg_tau)
409 28 : CALL safe_fm_destroy_3d(bs_env%fm_Sigma_c_R_pos_tau)
410 :
411 28 : CALL t_destroy_2d(bs_env%t_3c_int)
412 :
413 28 : CALL release_dbcsr_p_type(bs_env%mat_ao_ao)
414 28 : CALL release_dbcsr_p_type(bs_env%mat_RI_RI)
415 28 : CALL safe_dbcsr_deallocate_matrix_set_1d(bs_env%mat_chi_Gamma_tau)
416 :
417 28 : CALL release_dbcsr_p_type(bs_env%mat_ao_ao_tensor)
418 28 : CALL release_dbcsr_p_type(bs_env%mat_RI_RI_tensor)
419 :
420 28 : CALL safe_cfm_destroy_1d(bs_env%cfm_s_kp)
421 28 : CALL safe_cfm_destroy_2d(bs_env%cfm_ks_kp)
422 28 : CALL safe_cfm_destroy_2d(bs_env%cfm_mo_coeff_kp)
423 :
424 28 : CALL mp_para_env_release(bs_env%para_env)
425 28 : IF (ASSOCIATED(bs_env%para_env_tensor)) CALL mp_para_env_release(bs_env%para_env_tensor)
426 :
427 28 : CALL safe_dbt_destroy(bs_env%t_G)
428 28 : CALL safe_dbt_destroy(bs_env%t_chi)
429 28 : CALL safe_dbt_destroy(bs_env%t_W)
430 28 : CALL safe_dbt_destroy(bs_env%t_RI_AO__AO)
431 28 : CALL safe_dbt_destroy(bs_env%t_RI__AO_AO)
432 :
433 28 : IF (ALLOCATED(bs_env%basis_set_AO)) DEALLOCATE (bs_env%basis_set_AO)
434 28 : IF (ALLOCATED(bs_env%basis_set_RI)) DEALLOCATE (bs_env%basis_set_RI)
435 :
436 : ! SOC cfm_1d and arrays
437 28 : CALL safe_dbcsr_deallocate_matrix_set_2d(bs_env%mat_V_SOC_xyz)
438 28 : CALL cp_fm_release(bs_env%fm_V_SOC_xyz_mo(1))
439 28 : CALL cp_fm_release(bs_env%fm_V_SOC_xyz_mo(2))
440 28 : CALL cp_fm_release(bs_env%fm_V_SOC_xyz_mo(3))
441 28 : CALL safe_cfm_destroy_1d(bs_env%cfm_SOC_spinor_ao)
442 :
443 28 : DEALLOCATE (bs_env)
444 :
445 28 : CALL timestop(handle)
446 :
447 28 : END SUBROUTINE bs_env_release
448 :
449 : ! **************************************************************************************************
450 : !> \brief ...
451 : !> \param kpoints ...
452 : ! **************************************************************************************************
453 112 : SUBROUTINE safe_kpoints_release(kpoints)
454 : TYPE(kpoint_type), POINTER :: kpoints
455 :
456 112 : IF (ASSOCIATED(kpoints)) CALL kpoint_release(kpoints)
457 :
458 112 : END SUBROUTINE safe_kpoints_release
459 :
460 : ! **************************************************************************************************
461 : !> \brief ...
462 : !> \param dbcsr_p_type_matrix ...
463 : ! **************************************************************************************************
464 112 : SUBROUTINE release_dbcsr_p_type(dbcsr_p_type_matrix)
465 : TYPE(dbcsr_p_type) :: dbcsr_p_type_matrix
466 :
467 112 : IF (ASSOCIATED(dbcsr_p_type_matrix%matrix)) THEN
468 112 : CALL dbcsr_release(dbcsr_p_type_matrix%matrix)
469 112 : DEALLOCATE (dbcsr_p_type_matrix%matrix)
470 : END IF
471 :
472 112 : END SUBROUTINE release_dbcsr_p_type
473 :
474 : ! **************************************************************************************************
475 : !> \brief ...
476 : !> \param t ...
477 : ! **************************************************************************************************
478 140 : SUBROUTINE safe_dbt_destroy(t)
479 : TYPE(dbt_type) :: t
480 :
481 140 : IF (ASSOCIATED(t%matrix_rep)) CALL dbt_destroy(t)
482 :
483 140 : END SUBROUTINE safe_dbt_destroy
484 :
485 : ! **************************************************************************************************
486 : !> \brief ...
487 : !> \param dbcsr_array ...
488 : ! **************************************************************************************************
489 28 : SUBROUTINE safe_dbcsr_deallocate_matrix_set_1d(dbcsr_array)
490 : TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: dbcsr_array
491 :
492 28 : IF (ASSOCIATED(dbcsr_array)) CALL dbcsr_deallocate_matrix_set(dbcsr_array)
493 :
494 28 : END SUBROUTINE safe_dbcsr_deallocate_matrix_set_1d
495 :
496 : ! **************************************************************************************************
497 : !> \brief ...
498 : !> \param dbcsr_array ...
499 : ! **************************************************************************************************
500 28 : SUBROUTINE safe_dbcsr_deallocate_matrix_set_2d(dbcsr_array)
501 : TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: dbcsr_array
502 :
503 28 : IF (ASSOCIATED(dbcsr_array)) CALL dbcsr_deallocate_matrix_set(dbcsr_array)
504 :
505 28 : END SUBROUTINE safe_dbcsr_deallocate_matrix_set_2d
506 :
507 : ! **************************************************************************************************
508 : !> \brief ...
509 : !> \param fm_1d ...
510 : ! **************************************************************************************************
511 56 : SUBROUTINE safe_fm_destroy_1d(fm_1d)
512 : TYPE(cp_fm_type), ALLOCATABLE, DIMENSION(:) :: fm_1d
513 :
514 : INTEGER :: i
515 :
516 56 : IF (ALLOCATED(fm_1d)) THEN
517 120 : DO i = 1, SIZE(fm_1d, 1)
518 120 : CALL cp_fm_release(fm_1d(i))
519 : END DO
520 12 : DEALLOCATE (fm_1d)
521 : END IF
522 :
523 56 : END SUBROUTINE safe_fm_destroy_1d
524 :
525 : ! **************************************************************************************************
526 : !> \brief ...
527 : !> \param fm_2d ...
528 : ! **************************************************************************************************
529 84 : SUBROUTINE safe_fm_destroy_2d(fm_2d)
530 : TYPE(cp_fm_type), ALLOCATABLE, DIMENSION(:, :) :: fm_2d
531 :
532 : INTEGER :: i, j
533 :
534 84 : IF (ALLOCATED(fm_2d)) THEN
535 304 : DO i = 1, SIZE(fm_2d, 1)
536 1274 : DO j = 1, SIZE(fm_2d, 2)
537 1256 : CALL cp_fm_release(fm_2d(i, j))
538 : END DO
539 : END DO
540 18 : DEALLOCATE (fm_2d)
541 : END IF
542 :
543 84 : END SUBROUTINE safe_fm_destroy_2d
544 :
545 : ! **************************************************************************************************
546 : !> \brief ...
547 : !> \param fm_3d ...
548 : ! **************************************************************************************************
549 56 : SUBROUTINE safe_fm_destroy_3d(fm_3d)
550 : TYPE(cp_fm_type), ALLOCATABLE, DIMENSION(:, :, :) :: fm_3d
551 :
552 : INTEGER :: i, j, k
553 :
554 56 : IF (ALLOCATED(fm_3d)) THEN
555 120 : DO i = 1, SIZE(fm_3d, 1)
556 912 : DO j = 1, SIZE(fm_3d, 2)
557 1692 : DO k = 1, SIZE(fm_3d, 3)
558 1584 : CALL cp_fm_release(fm_3d(i, j, k))
559 : END DO
560 : END DO
561 : END DO
562 12 : DEALLOCATE (fm_3d)
563 : END IF
564 :
565 56 : END SUBROUTINE safe_fm_destroy_3d
566 :
567 : ! **************************************************************************************************
568 : !> \brief ...
569 : !> \param cfm_1d ...
570 : ! **************************************************************************************************
571 56 : SUBROUTINE safe_cfm_destroy_1d(cfm_1d)
572 : TYPE(cp_cfm_type), ALLOCATABLE, DIMENSION(:) :: cfm_1d
573 :
574 : INTEGER :: i
575 :
576 56 : IF (ALLOCATED(cfm_1d)) THEN
577 340 : DO i = 1, SIZE(cfm_1d, 1)
578 340 : CALL cp_cfm_release(cfm_1d(i))
579 : END DO
580 18 : DEALLOCATE (cfm_1d)
581 : END IF
582 :
583 56 : END SUBROUTINE safe_cfm_destroy_1d
584 :
585 : ! **************************************************************************************************
586 : !> \brief ...
587 : !> \param cfm_2d ...
588 : ! **************************************************************************************************
589 56 : SUBROUTINE safe_cfm_destroy_2d(cfm_2d)
590 : TYPE(cp_cfm_type), ALLOCATABLE, DIMENSION(:, :) :: cfm_2d
591 :
592 : INTEGER :: i, j
593 :
594 56 : IF (ALLOCATED(cfm_2d)) THEN
595 328 : DO i = 1, SIZE(cfm_2d, 1)
596 644 : DO j = 1, SIZE(cfm_2d, 2)
597 632 : CALL cp_cfm_release(cfm_2d(i, j))
598 : END DO
599 : END DO
600 12 : DEALLOCATE (cfm_2d)
601 : END IF
602 :
603 56 : END SUBROUTINE safe_cfm_destroy_2d
604 :
605 : ! **************************************************************************************************
606 : !> \brief ...
607 : !> \param t_2d ...
608 : ! **************************************************************************************************
609 28 : SUBROUTINE t_destroy_2d(t_2d)
610 : TYPE(dbt_type), ALLOCATABLE, DIMENSION(:, :) :: t_2d
611 :
612 : INTEGER :: i, j
613 :
614 28 : IF (ALLOCATED(t_2d)) THEN
615 64 : DO i = 1, SIZE(t_2d, 1)
616 690 : DO j = 1, SIZE(t_2d, 2)
617 684 : CALL dbt_destroy(t_2d(i, j))
618 : END DO
619 : END DO
620 632 : DEALLOCATE (t_2d)
621 : END IF
622 :
623 28 : END SUBROUTINE t_destroy_2d
624 :
625 0 : END MODULE post_scf_bandstructure_types
|
