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
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 : dbcsr_type
20 : USE cp_dbcsr_operations, ONLY: dbcsr_deallocate_matrix_set
21 : USE cp_fm_types, ONLY: cp_fm_release,&
22 : cp_fm_type
23 : USE dbt_api, ONLY: dbt_destroy,&
24 : dbt_type
25 : USE input_constants, ONLY: rtp_method_bse,&
26 : small_cell_full_kp
27 : USE kinds, ONLY: default_path_length,&
28 : default_string_length,&
29 : dp
30 : USE kpoint_types, ONLY: kpoint_release,&
31 : kpoint_type
32 : USE libint_2c_3c, ONLY: libint_potential_type
33 : USE message_passing, ONLY: mp_para_env_release,&
34 : mp_para_env_type
35 : USE qs_tensors_types, ONLY: neighbor_list_3c_type
36 : #include "./base/base_uses.f90"
37 :
38 : IMPLICIT NONE
39 :
40 : PRIVATE
41 :
42 : CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'post_scf_bandstructure_types'
43 :
44 : PUBLIC :: post_scf_bandstructure_type, band_edges_type, data_3_type, bs_env_release
45 :
46 : ! valence band maximum (VBM), conduction band minimum (CBM), direct band gap (DBG),
47 : ! indirect band gap (IDBG)
48 : TYPE band_edges_type
49 : REAL(KIND=dp) :: VBM = -1.0_dp, &
50 : CBM = -1.0_dp, &
51 : DBG = -1.0_dp, &
52 : IDBG = -1.0_dp
53 : END TYPE band_edges_type
54 :
55 : ! data type for storing 3-index quantities for small-cell, full-k-points GW code
56 : TYPE data_3_type
57 : REAL(KIND=dp), DIMENSION(:, :, :), ALLOCATABLE :: data_3
58 : END TYPE data_3_type
59 :
60 : ! data types for GW RI-RS code
61 : TYPE rirs_grid_type
62 : INTEGER :: npts = 0
63 : REAL(KIND=dp), ALLOCATABLE :: raw_points(:, :)
64 : END TYPE rirs_grid_type
65 :
66 : TYPE ri_rs_env
67 :
68 : ! Input parameters for RI-RS
69 : INTEGER :: grid_select = 1
70 : INTEGER :: chunk_size_dbcsr = 256
71 : REAL(KIND=dp) :: tikhonov = 1.0E-08_dp
72 : REAL(KIND=dp) :: cutoff_radius_ri_rs = 30.0_dp
73 :
74 : ! Data types for building grid points
75 : TYPE(rirs_grid_type), ALLOCATABLE :: grid_cache(:)
76 :
77 : ! Data types for storing RI-RS matrices
78 : TYPE(dbcsr_type) :: mat_phi_mu_l
79 : TYPE(dbcsr_type) :: mat_Z_lP
80 : REAL(KIND=dp), ALLOCATABLE :: grid_points(:, :)
81 : LOGICAL :: Z_lP_exists = .FALSE.
82 :
83 : END TYPE ri_rs_env
84 :
85 : TYPE post_scf_bandstructure_type
86 :
87 : ! decide which calculations will be done
88 : LOGICAL :: do_gw = .FALSE., &
89 : do_soc = .FALSE., &
90 : do_ldos = .FALSE., &
91 : do_gw_ri_rs = .FALSE., &
92 : do_dos_pdos = .FALSE., &
93 : do_floquet = .FALSE.
94 :
95 : ! various eigenvalues computed in GW code, some depend on k-points
96 : ! and have therefore three dimensions (band index, k-point, spin)
97 : REAL(KIND=dp), DIMENSION(:, :), ALLOCATABLE :: eigenval_scf_Gamma
98 : REAL(KIND=dp), DIMENSION(:, :, :), ALLOCATABLE :: eigenval_scf, &
99 : eigenval_G0W0, &
100 : eigenval_HF, &
101 : eigenval_scGW0
102 : REAL(KIND=dp), DIMENSION(:, :), ALLOCATABLE :: eigenval_scf_soc, &
103 : eigenval_G0W0_soc
104 : TYPE(band_edges_type), DIMENSION(2) :: band_edges_scf_Gamma = band_edges_type()
105 : TYPE(band_edges_type) :: band_edges_scf = band_edges_type(), &
106 : band_edges_G0W0 = band_edges_type(), &
107 : band_edges_HF = band_edges_type()
108 :
109 : ! parameters that influence the GW flavor
110 : LOGICAL :: do_hedin_shift = .FALSE.
111 :
112 : ! parameters for RI-RS implementation of GW
113 : TYPE(ri_rs_env) :: ri_rs
114 :
115 : ! general parameters on molecular orbitals and basis sets
116 : INTEGER :: n_ao = -1, &
117 : n_RI = -1, &
118 : n_spin = -1, &
119 : n_atom = -1, &
120 : max_AO_bf_per_atom = -1
121 : INTEGER, DIMENSION(:), ALLOCATABLE :: i_ao_start_from_atom, &
122 : i_ao_end_from_atom, &
123 : i_RI_start_from_atom, &
124 : i_RI_end_from_atom
125 : INTEGER, DIMENSION(:, :), ALLOCATABLE :: min_RI_idx_from_AO_AO_atom, &
126 : max_RI_idx_from_AO_AO_atom, &
127 : min_AO_idx_from_RI_AO_atom, &
128 : max_AO_idx_from_RI_AO_atom
129 : INTEGER, DIMENSION(2) :: n_occ = -1, &
130 : n_vir = -1
131 : REAL(KIND=dp) :: spin_degeneracy = -1.0_dp
132 : REAL(KIND=dp), DIMENSION(2) :: e_fermi = -1.0_dp
133 :
134 : ! kpoint mesh for chi, eps, W
135 : INTEGER, DIMENSION(:), POINTER :: nkp_grid_DOS_input => NULL(), &
136 : nkp_grid_chi_eps_W_input => NULL()
137 : INTEGER, DIMENSION(3) :: nkp_grid_chi_eps_W_orig = -1, &
138 : nkp_grid_chi_eps_W_extra = -1
139 : INTEGER :: nkp_chi_eps_W_orig = -1, &
140 : nkp_chi_eps_W_extra = -1, &
141 : nkp_chi_eps_W_orig_plus_extra = -1, &
142 : nkp_chi_eps_W_batch = -1, &
143 : num_chi_eps_W_batches = -1, &
144 : size_lattice_sum_V = -1
145 : TYPE(kpoint_type), POINTER :: kpoints_chi_eps_W => NULL(), &
146 : kpoints_DOS => NULL()
147 : LOGICAL :: approx_kp_extrapol = .FALSE.
148 :
149 : REAL(KIND=dp) :: wkp_orig = -1.0_dp
150 : REAL(KIND=dp), DIMENSION(:), ALLOCATABLE :: wkp_s_p, &
151 : wkp_no_extra
152 : INTEGER, DIMENSION(:), ALLOCATABLE :: l_RI
153 : INTEGER :: input_kp_bs_npoints = -1, &
154 : input_kp_bs_n_sp_pts = -1, &
155 : nkp_bs_and_DOS = -1, &
156 : nkp_only_bs = -1, &
157 : nkp_only_DOS = -1
158 : REAL(KIND=dp), DIMENSION(:, :), ALLOCATABLE :: xkp_special
159 :
160 : ! parameters for GW band structure calculation of small unit cell (with multiple unit cell)
161 : INTEGER :: small_cell_full_kp_or_large_cell_Gamma = -1, &
162 : nimages_scf = -1
163 : INTEGER, DIMENSION(3) :: periodic = -1
164 : REAL(KIND=dp), DIMENSION(3, 3) :: hmat = -1.0_dp
165 :
166 : ! imaginary time and frequency grids
167 : INTEGER :: num_time_freq_points = -1, &
168 : num_freq_points_fit = -1
169 : REAL(KIND=dp), DIMENSION(:), ALLOCATABLE :: imag_time_points, &
170 : imag_time_weights_freq_zero, &
171 : imag_freq_points, &
172 : imag_freq_points_fit
173 : REAL(KIND=dp), DIMENSION(:, :), ALLOCATABLE :: weights_cos_t_to_w, &
174 : weights_cos_w_to_t, &
175 : weights_sin_t_to_w
176 : INTEGER :: nparam_pade = -1, &
177 : num_points_per_magnitude = -1
178 : REAL(KIND=dp) :: freq_max_fit = -1.0_dp, &
179 : input_regularization_minimax = -1.0_dp, &
180 : regularization_minimax = -1.0_dp, &
181 : stabilize_exp = -1.0_dp
182 :
183 : ! filter threshold for matrix-tensor operations
184 : REAL(KIND=dp) :: eps_filter = -1.0_dp, &
185 : eps_atom_grid_2d_mat = -1.0_dp
186 :
187 : ! threshold for inverting ao overlap matrix, RI cfm_1d
188 : REAL(KIND=dp) :: eps_eigval_mat_s = -1.0_dp, &
189 : eps_eigval_mat_RI = -1.0_dp, &
190 : input_regularization_RI = -1.0_dp, &
191 : regularization_RI = -1.0_dp
192 :
193 : ! global full cfm_1d used in GW
194 : TYPE(cp_fm_type) :: fm_s_Gamma = cp_fm_type(), &
195 : fm_Gocc = cp_fm_type(), &
196 : fm_Gvir = cp_fm_type()
197 : TYPE(cp_fm_type), DIMENSION(2) :: fm_ks_Gamma = cp_fm_type(), &
198 : fm_V_xc_Gamma = cp_fm_type(), &
199 : fm_mo_coeff_Gamma = cp_fm_type()
200 : TYPE(cp_fm_type), DIMENSION(4) :: fm_work_mo = cp_fm_type()
201 : TYPE(cp_fm_type) :: fm_RI_RI = cp_fm_type(), &
202 : fm_chi_Gamma_freq = cp_fm_type(), &
203 : fm_W_MIC_freq = cp_fm_type(), &
204 : fm_W_MIC_freq_1_extra = cp_fm_type(), &
205 : fm_W_MIC_freq_1_no_extra = cp_fm_type(), &
206 : fm_W_MIC_freq_zero = cp_fm_type(), &
207 : fm_h_G0W0_Gamma = cp_fm_type()
208 : TYPE(cp_cfm_type) :: cfm_work_mo = cp_cfm_type(), &
209 : cfm_work_mo_2 = cp_cfm_type()
210 :
211 : ! global dbcsr cfm_1d used in GW
212 : TYPE(dbcsr_p_type) :: mat_ao_ao = dbcsr_p_type(), &
213 : mat_RI_RI = dbcsr_p_type()
214 : TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: mat_chi_Gamma_tau => NULL()
215 :
216 : ! local dbcsr cfm_1d used in GW (local in tensor group)
217 : TYPE(dbcsr_p_type) :: mat_ao_ao_tensor = dbcsr_p_type(), &
218 : mat_RI_RI_tensor = dbcsr_p_type()
219 :
220 : ! tensors for sparse matrix-tensor operations
221 : #if defined(FTN_NO_DEFAULT_INIT)
222 : TYPE(dbt_type) :: t_G, &
223 : t_chi, &
224 : t_W, &
225 : t_RI_AO__AO, &
226 : t_RI__AO_AO
227 : #else
228 : TYPE(dbt_type) :: t_G = dbt_type(), &
229 : t_chi = dbt_type(), &
230 : t_W = dbt_type(), &
231 : t_RI_AO__AO = dbt_type(), &
232 : t_RI__AO_AO = dbt_type()
233 : #endif
234 :
235 : ! parameters and data for parallelization
236 : INTEGER :: group_size_tensor = -1, &
237 : tensor_group_color = -1, &
238 : num_tensor_groups = -1
239 : REAL(KIND=dp) :: input_memory_per_proc_GB = -1.0_dp
240 : TYPE(mp_para_env_type), POINTER :: para_env => NULL(), &
241 : para_env_tensor => NULL()
242 : REAL(KIND=dp) :: occupation_3c_int = -1.0_dp, &
243 : max_dist_AO_atoms = -1.0_dp, &
244 : safety_factor_memory = -1.0_dp
245 :
246 : ! parallelization: atom range i and atom range j for tensor group
247 : INTEGER, DIMENSION(2) :: atoms_i = -1, &
248 : atoms_j = -1
249 : INTEGER :: n_atom_i = -1, &
250 : n_intervals_i = -1, &
251 : n_atom_j = -1, &
252 : n_intervals_j = -1, &
253 : n_atom_per_interval_ij = -1, &
254 : n_intervals_inner_loop_atoms = -1, &
255 : n_atom_per_IL_interval = -1, &
256 : n_skip_sigma = -1, &
257 : n_skip_chi = -1
258 : INTEGER, DIMENSION(:, :), ALLOCATABLE :: i_atom_intervals, &
259 : j_atom_intervals, &
260 : inner_loop_atom_intervals, &
261 : atoms_i_t_group, &
262 : atoms_j_t_group
263 : LOGICAL, DIMENSION(:, :), ALLOCATABLE :: skip_Sigma_occ, &
264 : skip_Sigma_vir, &
265 : skip_chi
266 : ! Marek : rtbse_method
267 : INTEGER :: rtp_method = rtp_method_bse
268 :
269 : ! check-arrays and names for restarting
270 : LOGICAL, DIMENSION(:), ALLOCATABLE :: read_chi, &
271 : calc_chi
272 : LOGICAL, DIMENSION(:, :), ALLOCATABLE :: Sigma_c_exists
273 : LOGICAL :: all_W_exist = .FALSE., &
274 : Sigma_x_exists = .FALSE.
275 : CHARACTER(LEN=3) :: chi_name = "chi"
276 : CHARACTER(LEN=6) :: W_time_name = "W_time"
277 : CHARACTER(LEN=7) :: Sigma_x_name = "Sigma_x"
278 : CHARACTER(LEN=13) :: Sigma_p_name = "Sigma_pos_tau", &
279 : Sigma_n_name = "Sigma_neg_tau"
280 : CHARACTER(LEN=default_path_length) :: prefix = ""
281 : INTEGER :: unit_nr = -1, &
282 : unit_nr_contract = -1
283 :
284 : ! parameters and data for basis sets
285 : TYPE(gto_basis_set_p_type), &
286 : DIMENSION(:), ALLOCATABLE :: basis_set_AO, &
287 : basis_set_RI
288 : INTEGER, DIMENSION(:), ALLOCATABLE :: sizes_AO, &
289 : sizes_RI
290 : TYPE(neighbor_list_3c_type) :: nl_3c = neighbor_list_3c_type()
291 : TYPE(libint_potential_type) :: ri_metric = libint_potential_type(), &
292 : trunc_coulomb = libint_potential_type()
293 :
294 : ! parameters for SOC calculation
295 : REAL(KIND=dp) :: energy_window_soc = -1.0_dp
296 : ! sizes: mat_V_SOC_xyz: xyz, img
297 : TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: mat_V_SOC_xyz => NULL()
298 : TYPE(cp_fm_type), DIMENSION(3) :: fm_V_SOC_xyz_mo = cp_fm_type()
299 : ! small-cell GW: dimension = number of kpoints; large-cell GW: Gamma-point, dimension = 1
300 : TYPE(cp_cfm_type), DIMENSION(:), ALLOCATABLE :: cfm_SOC_spinor_ao
301 : TYPE(band_edges_type) :: band_edges_scf_SOC = band_edges_type(), &
302 : band_edges_G0W0_SOC = band_edges_type()
303 :
304 : ! parameters for DOS and PDOS calculation
305 : REAL(KIND=dp) :: energy_window_DOS = -1.0_dp, &
306 : energy_step_DOS = -1.0_dp, &
307 : broadening_DOS = -1.0_dp
308 :
309 : ! parameters for LDOS calculation (LDOS: local density of states)
310 : INTEGER :: int_ldos_xyz = -1
311 : INTEGER, DIMENSION(:), POINTER :: bin_mesh => NULL()
312 : INTEGER :: n_bins_max_for_printing = -1
313 : REAL(KIND=dp) :: unit_ldos_int_z_inv_Ang2_eV = -1.0_dp
314 :
315 : ! parameters for Floquet band structure calculations
316 : INTEGER :: max_floquet_index = -1
317 : REAL(KIND=dp), DIMENSION(:), POINTER :: floquet_polarisation => NULL(), &
318 : floquet_phi => NULL()
319 : REAL(KIND=dp) :: floquet_omega = -1.0_dp, &
320 : floquet_amplitude = -1.0_dp, &
321 : eps_floquet = -1.0_dp, &
322 : broadening_floquet = -1.0_dp, &
323 : energy_step_floquet = -1.0_dp, &
324 : energy_window_floquet = -1.0_dp
325 : CHARACTER(LEN=default_string_length) :: floquet_dos_file = "", &
326 : floquet_qe_file = ""
327 :
328 : ! quantities only needed for small cells and k-point sampling in DFT (small_cell_full_kp)
329 : INTEGER :: nkp_scf_desymm = -1, &
330 : nimages_3c = -1, &
331 : nimages_scf_desymm = -1, &
332 : nimages_Delta_R = -1
333 : TYPE(kpoint_type), POINTER :: kpoints_scf_desymm => NULL(), &
334 : kpoints_scf_desymm_2 => NULL()
335 : INTEGER, DIMENSION(3) :: cell_grid_scf_desymm = -1
336 : INTEGER, DIMENSION(:, :), ALLOCATABLE :: index_to_cell_3c, &
337 : index_to_cell_Delta_R
338 : INTEGER, DIMENSION(:, :, :), POINTER :: cell_to_index_3c => NULL(), &
339 : cell_to_index_Delta_R => NULL()
340 : REAL(KIND=dp) :: heuristic_filter_factor = -1.0_dp
341 :
342 : ! small_cell_full_kp parallelization
343 : INTEGER :: n_tasks_Delta_R_local = -1
344 : INTEGER, DIMENSION(:), ALLOCATABLE :: task_Delta_R
345 : INTEGER, DIMENSION(:, :), ALLOCATABLE :: nblocks_3c
346 : LOGICAL, DIMENSION(:), ALLOCATABLE :: skip_DR_chi, &
347 : skip_DR_Sigma
348 : LOGICAL, DIMENSION(:, :, :), ALLOCATABLE :: skip_DR_R_R2_MxM_chi, &
349 : skip_DR_R1_R_MxM_Sigma, &
350 : skip_DR_R12_S_Goccx3c_chi, &
351 : skip_DR_R12_S_Gvirx3c_chi, &
352 : skip_DR_R1_S2_Gx3c_Sigma
353 :
354 : ! cfm for k-dep overl mat S_µν(k), KS mat h_µν(k,spin) and mo coeff C_μn(k,spin) from SCF
355 : TYPE(cp_cfm_type), DIMENSION(:), ALLOCATABLE :: cfm_s_kp
356 : TYPE(cp_cfm_type), DIMENSION(:, :), ALLOCATABLE :: cfm_mo_coeff_kp, &
357 : cfm_ks_kp
358 : TYPE(cp_fm_type), DIMENSION(:), ALLOCATABLE :: fm_G_S, &
359 : fm_Sigma_x_R
360 : TYPE(cp_fm_type), DIMENSION(:, :), ALLOCATABLE :: fm_V_xc_R, &
361 : fm_chi_R_t, &
362 : fm_MWM_R_t
363 : TYPE(cp_fm_type), DIMENSION(:, :, :), ALLOCATABLE :: fm_Sigma_c_R_neg_tau, &
364 : fm_Sigma_c_R_pos_tau
365 : REAL(KIND=dp), DIMENSION(:, :, :), ALLOCATABLE :: v_xc_n
366 : TYPE(dbt_type), ALLOCATABLE, DIMENSION(:, :) :: t_3c_int
367 :
368 : !MG: Print options
369 : LOGICAL :: print_contract = .FALSE., &
370 : print_contract_verbose = .FALSE.
371 :
372 : END TYPE post_scf_bandstructure_type
373 :
374 : CONTAINS
375 :
376 : ! **************************************************************************************************
377 : !> \brief ...
378 : !> \param bs_env ...
379 : ! **************************************************************************************************
380 44 : SUBROUTINE bs_env_release(bs_env)
381 : TYPE(post_scf_bandstructure_type), POINTER :: bs_env
382 :
383 : CHARACTER(LEN=*), PARAMETER :: routineN = 'bs_env_release'
384 :
385 : INTEGER :: handle
386 :
387 44 : CALL timeset(routineN, handle)
388 :
389 44 : CPASSERT(ASSOCIATED(bs_env))
390 :
391 44 : CALL safe_kpoints_release(bs_env%kpoints_chi_eps_W)
392 44 : CALL safe_kpoints_release(bs_env%kpoints_DOS)
393 44 : CALL safe_kpoints_release(bs_env%kpoints_scf_desymm)
394 44 : CALL safe_kpoints_release(bs_env%kpoints_scf_desymm_2)
395 :
396 44 : IF (ALLOCATED(bs_env%wkp_s_p)) DEALLOCATE (bs_env%wkp_s_p)
397 44 : IF (ALLOCATED(bs_env%wkp_no_extra)) DEALLOCATE (bs_env%wkp_no_extra)
398 44 : IF (ALLOCATED(bs_env%l_RI)) DEALLOCATE (bs_env%l_RI)
399 44 : IF (ALLOCATED(bs_env%xkp_special)) DEALLOCATE (bs_env%xkp_special)
400 44 : IF (ALLOCATED(bs_env%imag_time_points)) DEALLOCATE (bs_env%imag_time_points)
401 44 : IF (ALLOCATED(bs_env%imag_time_weights_freq_zero)) DEALLOCATE (bs_env%imag_time_weights_freq_zero)
402 44 : IF (ALLOCATED(bs_env%imag_freq_points)) DEALLOCATE (bs_env%imag_freq_points)
403 44 : IF (ALLOCATED(bs_env%eigenval_scf_Gamma)) DEALLOCATE (bs_env%eigenval_scf_Gamma)
404 44 : IF (ALLOCATED(bs_env%eigenval_scf)) DEALLOCATE (bs_env%eigenval_scf)
405 44 : IF (ALLOCATED(bs_env%eigenval_G0W0)) DEALLOCATE (bs_env%eigenval_G0W0)
406 44 : IF (ALLOCATED(bs_env%eigenval_HF)) DEALLOCATE (bs_env%eigenval_HF)
407 44 : IF (ALLOCATED(bs_env%eigenval_scGW0)) DEALLOCATE (bs_env%eigenval_scGW0)
408 44 : IF (ALLOCATED(bs_env%eigenval_scf_soc)) DEALLOCATE (bs_env%eigenval_scf_soc)
409 44 : IF (ALLOCATED(bs_env%eigenval_G0W0_soc)) DEALLOCATE (bs_env%eigenval_G0W0_soc)
410 44 : IF (ALLOCATED(bs_env%i_ao_start_from_atom)) DEALLOCATE (bs_env%i_ao_start_from_atom)
411 44 : IF (ALLOCATED(bs_env%i_ao_end_from_atom)) DEALLOCATE (bs_env%i_ao_end_from_atom)
412 44 : IF (ALLOCATED(bs_env%i_RI_start_from_atom)) DEALLOCATE (bs_env%i_RI_start_from_atom)
413 44 : IF (ALLOCATED(bs_env%i_RI_end_from_atom)) DEALLOCATE (bs_env%i_RI_end_from_atom)
414 44 : IF (ALLOCATED(bs_env%min_RI_idx_from_AO_AO_atom)) DEALLOCATE (bs_env%min_RI_idx_from_AO_AO_atom)
415 44 : IF (ALLOCATED(bs_env%max_RI_idx_from_AO_AO_atom)) DEALLOCATE (bs_env%max_RI_idx_from_AO_AO_atom)
416 44 : IF (ALLOCATED(bs_env%min_AO_idx_from_RI_AO_atom)) DEALLOCATE (bs_env%min_AO_idx_from_RI_AO_atom)
417 44 : IF (ALLOCATED(bs_env%max_AO_idx_from_RI_AO_atom)) DEALLOCATE (bs_env%max_AO_idx_from_RI_AO_atom)
418 44 : IF (ALLOCATED(bs_env%i_atom_intervals)) DEALLOCATE (bs_env%i_atom_intervals)
419 44 : IF (ALLOCATED(bs_env%j_atom_intervals)) DEALLOCATE (bs_env%j_atom_intervals)
420 44 : IF (ALLOCATED(bs_env%atoms_i_t_group)) DEALLOCATE (bs_env%atoms_i_t_group)
421 44 : IF (ALLOCATED(bs_env%atoms_j_t_group)) DEALLOCATE (bs_env%atoms_j_t_group)
422 44 : IF (ALLOCATED(bs_env%skip_Sigma_occ)) DEALLOCATE (bs_env%skip_Sigma_occ)
423 44 : IF (ALLOCATED(bs_env%skip_Sigma_vir)) DEALLOCATE (bs_env%skip_Sigma_vir)
424 44 : IF (ALLOCATED(bs_env%skip_chi)) DEALLOCATE (bs_env%skip_chi)
425 44 : IF (ALLOCATED(bs_env%read_chi)) DEALLOCATE (bs_env%read_chi)
426 44 : IF (ALLOCATED(bs_env%calc_chi)) DEALLOCATE (bs_env%calc_chi)
427 44 : IF (ALLOCATED(bs_env%Sigma_c_exists)) DEALLOCATE (bs_env%Sigma_c_exists)
428 44 : IF (ALLOCATED(bs_env%sizes_AO)) DEALLOCATE (bs_env%sizes_AO)
429 44 : IF (ALLOCATED(bs_env%sizes_RI)) DEALLOCATE (bs_env%sizes_RI)
430 44 : IF (ALLOCATED(bs_env%index_to_cell_3c)) DEALLOCATE (bs_env%index_to_cell_3c)
431 44 : IF (ALLOCATED(bs_env%index_to_cell_Delta_R)) DEALLOCATE (bs_env%index_to_cell_Delta_R)
432 44 : IF (ASSOCIATED(bs_env%cell_to_index_3c)) DEALLOCATE (bs_env%cell_to_index_3c)
433 44 : IF (ASSOCIATED(bs_env%cell_to_index_Delta_R)) DEALLOCATE (bs_env%cell_to_index_Delta_R)
434 44 : IF (ALLOCATED(bs_env%task_Delta_R)) DEALLOCATE (bs_env%task_Delta_R)
435 44 : IF (ALLOCATED(bs_env%nblocks_3c)) DEALLOCATE (bs_env%nblocks_3c)
436 44 : IF (ALLOCATED(bs_env%skip_DR_chi)) DEALLOCATE (bs_env%skip_DR_chi)
437 44 : IF (ALLOCATED(bs_env%skip_DR_Sigma)) DEALLOCATE (bs_env%skip_DR_Sigma)
438 44 : IF (ALLOCATED(bs_env%skip_DR_R_R2_MxM_chi)) DEALLOCATE (bs_env%skip_DR_R_R2_MxM_chi)
439 44 : IF (ALLOCATED(bs_env%skip_DR_R1_R_MxM_Sigma)) DEALLOCATE (bs_env%skip_DR_R1_R_MxM_Sigma)
440 44 : IF (ALLOCATED(bs_env%skip_DR_R12_S_Goccx3c_chi)) DEALLOCATE (bs_env%skip_DR_R12_S_Goccx3c_chi)
441 44 : IF (ALLOCATED(bs_env%skip_DR_R12_S_Gvirx3c_chi)) DEALLOCATE (bs_env%skip_DR_R12_S_Gvirx3c_chi)
442 44 : IF (ALLOCATED(bs_env%skip_DR_R1_S2_Gx3c_Sigma)) DEALLOCATE (bs_env%skip_DR_R1_S2_Gx3c_Sigma)
443 :
444 44 : CALL cp_fm_release(bs_env%fm_s_Gamma)
445 44 : CALL cp_fm_release(bs_env%fm_ks_Gamma(1))
446 44 : CALL cp_fm_release(bs_env%fm_ks_Gamma(2))
447 44 : CALL cp_fm_release(bs_env%fm_V_xc_Gamma(1))
448 44 : CALL cp_fm_release(bs_env%fm_V_xc_Gamma(2))
449 44 : CALL cp_fm_release(bs_env%fm_mo_coeff_Gamma(1))
450 44 : CALL cp_fm_release(bs_env%fm_mo_coeff_Gamma(2))
451 44 : CALL cp_fm_release(bs_env%fm_Gocc)
452 44 : CALL cp_fm_release(bs_env%fm_Gvir)
453 44 : CALL cp_fm_release(bs_env%fm_work_mo(1))
454 44 : CALL cp_fm_release(bs_env%fm_work_mo(2))
455 44 : CALL cp_fm_release(bs_env%fm_work_mo(3))
456 44 : CALL cp_fm_release(bs_env%fm_work_mo(4))
457 44 : CALL cp_fm_release(bs_env%fm_RI_RI)
458 44 : CALL cp_fm_release(bs_env%fm_chi_Gamma_freq)
459 44 : CALL cp_fm_release(bs_env%fm_W_MIC_freq)
460 44 : IF (bs_env%rtp_method == rtp_method_bse) CALL cp_fm_release(bs_env%fm_W_MIC_freq_zero)
461 44 : CALL cp_fm_release(bs_env%fm_W_MIC_freq_1_extra)
462 44 : CALL cp_fm_release(bs_env%fm_W_MIC_freq_1_no_extra)
463 44 : CALL cp_cfm_release(bs_env%cfm_work_mo)
464 44 : CALL cp_cfm_release(bs_env%cfm_work_mo_2)
465 :
466 44 : CALL safe_fm_destroy_1d(bs_env%fm_G_S)
467 44 : CALL safe_fm_destroy_1d(bs_env%fm_Sigma_x_R)
468 44 : CALL safe_fm_destroy_2d(bs_env%fm_V_xc_R)
469 44 : CALL safe_fm_destroy_2d(bs_env%fm_chi_R_t)
470 44 : CALL safe_fm_destroy_2d(bs_env%fm_MWM_R_t)
471 44 : CALL safe_fm_destroy_3d(bs_env%fm_Sigma_c_R_neg_tau)
472 44 : CALL safe_fm_destroy_3d(bs_env%fm_Sigma_c_R_pos_tau)
473 :
474 44 : CALL t_destroy_2d(bs_env%t_3c_int)
475 :
476 44 : CALL release_dbcsr_p_type(bs_env%mat_ao_ao)
477 44 : CALL release_dbcsr_p_type(bs_env%mat_RI_RI)
478 44 : CALL safe_dbcsr_deallocate_matrix_set_1d(bs_env%mat_chi_Gamma_tau)
479 :
480 44 : CALL release_dbcsr_p_type(bs_env%mat_ao_ao_tensor)
481 44 : CALL release_dbcsr_p_type(bs_env%mat_RI_RI_tensor)
482 :
483 44 : CALL safe_cfm_destroy_1d(bs_env%cfm_s_kp)
484 44 : CALL safe_cfm_destroy_2d(bs_env%cfm_ks_kp)
485 44 : CALL safe_cfm_destroy_2d(bs_env%cfm_mo_coeff_kp)
486 :
487 44 : CALL mp_para_env_release(bs_env%para_env)
488 44 : IF (ASSOCIATED(bs_env%para_env_tensor)) CALL mp_para_env_release(bs_env%para_env_tensor)
489 :
490 44 : CALL safe_dbt_destroy(bs_env%t_G)
491 44 : CALL safe_dbt_destroy(bs_env%t_chi)
492 44 : CALL safe_dbt_destroy(bs_env%t_W)
493 44 : CALL safe_dbt_destroy(bs_env%t_RI_AO__AO)
494 44 : CALL safe_dbt_destroy(bs_env%t_RI__AO_AO)
495 :
496 44 : IF (ALLOCATED(bs_env%basis_set_AO)) DEALLOCATE (bs_env%basis_set_AO)
497 44 : IF (ALLOCATED(bs_env%basis_set_RI)) DEALLOCATE (bs_env%basis_set_RI)
498 :
499 : ! SOC cfm_1d and arrays
500 44 : CALL safe_dbcsr_deallocate_matrix_set_2d(bs_env%mat_V_SOC_xyz)
501 44 : CALL cp_fm_release(bs_env%fm_V_SOC_xyz_mo(1))
502 44 : CALL cp_fm_release(bs_env%fm_V_SOC_xyz_mo(2))
503 44 : CALL cp_fm_release(bs_env%fm_V_SOC_xyz_mo(3))
504 44 : CALL safe_cfm_destroy_1d(bs_env%cfm_SOC_spinor_ao)
505 :
506 : ! Deallocate RI-RS matrices
507 44 : IF (bs_env%do_gw_ri_rs) CALL dbcsr_release(bs_env%ri_rs%mat_phi_mu_l)
508 44 : IF (bs_env%do_gw_ri_rs) CALL dbcsr_release(bs_env%ri_rs%mat_Z_lP)
509 44 : IF (ALLOCATED(bs_env%ri_rs%grid_points)) DEALLOCATE (bs_env%ri_rs%grid_points)
510 44 : IF (ALLOCATED(bs_env%ri_rs%grid_cache)) DEALLOCATE (bs_env%ri_rs%grid_cache)
511 :
512 44 : DEALLOCATE (bs_env)
513 :
514 44 : CALL timestop(handle)
515 :
516 44 : END SUBROUTINE bs_env_release
517 :
518 : ! **************************************************************************************************
519 : !> \brief ...
520 : !> \param kpoints ...
521 : ! **************************************************************************************************
522 176 : SUBROUTINE safe_kpoints_release(kpoints)
523 : TYPE(kpoint_type), POINTER :: kpoints
524 :
525 176 : IF (ASSOCIATED(kpoints)) CALL kpoint_release(kpoints)
526 :
527 176 : END SUBROUTINE safe_kpoints_release
528 :
529 : ! **************************************************************************************************
530 : !> \brief ...
531 : !> \param dbcsr_p_type_matrix ...
532 : ! **************************************************************************************************
533 176 : SUBROUTINE release_dbcsr_p_type(dbcsr_p_type_matrix)
534 : TYPE(dbcsr_p_type) :: dbcsr_p_type_matrix
535 :
536 176 : IF (ASSOCIATED(dbcsr_p_type_matrix%matrix)) THEN
537 170 : CALL dbcsr_release(dbcsr_p_type_matrix%matrix)
538 170 : DEALLOCATE (dbcsr_p_type_matrix%matrix)
539 : END IF
540 :
541 176 : END SUBROUTINE release_dbcsr_p_type
542 :
543 : ! **************************************************************************************************
544 : !> \brief ...
545 : !> \param t ...
546 : ! **************************************************************************************************
547 220 : SUBROUTINE safe_dbt_destroy(t)
548 : TYPE(dbt_type) :: t
549 :
550 220 : IF (ASSOCIATED(t%matrix_rep)) CALL dbt_destroy(t)
551 :
552 220 : END SUBROUTINE safe_dbt_destroy
553 :
554 : ! **************************************************************************************************
555 : !> \brief ...
556 : !> \param dbcsr_array ...
557 : ! **************************************************************************************************
558 44 : SUBROUTINE safe_dbcsr_deallocate_matrix_set_1d(dbcsr_array)
559 : TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: dbcsr_array
560 :
561 44 : IF (ASSOCIATED(dbcsr_array)) CALL dbcsr_deallocate_matrix_set(dbcsr_array)
562 :
563 44 : END SUBROUTINE safe_dbcsr_deallocate_matrix_set_1d
564 :
565 : ! **************************************************************************************************
566 : !> \brief ...
567 : !> \param dbcsr_array ...
568 : ! **************************************************************************************************
569 44 : SUBROUTINE safe_dbcsr_deallocate_matrix_set_2d(dbcsr_array)
570 : TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: dbcsr_array
571 :
572 44 : IF (ASSOCIATED(dbcsr_array)) CALL dbcsr_deallocate_matrix_set(dbcsr_array)
573 :
574 44 : END SUBROUTINE safe_dbcsr_deallocate_matrix_set_2d
575 :
576 : ! **************************************************************************************************
577 : !> \brief ...
578 : !> \param fm_1d ...
579 : ! **************************************************************************************************
580 88 : SUBROUTINE safe_fm_destroy_1d(fm_1d)
581 : TYPE(cp_fm_type), ALLOCATABLE, DIMENSION(:) :: fm_1d
582 :
583 : INTEGER :: i
584 :
585 88 : IF (ALLOCATED(fm_1d)) THEN
586 160 : DO i = 1, SIZE(fm_1d, 1)
587 160 : CALL cp_fm_release(fm_1d(i))
588 : END DO
589 16 : DEALLOCATE (fm_1d)
590 : END IF
591 :
592 88 : END SUBROUTINE safe_fm_destroy_1d
593 :
594 : ! **************************************************************************************************
595 : !> \brief ...
596 : !> \param fm_2d ...
597 : ! **************************************************************************************************
598 132 : SUBROUTINE safe_fm_destroy_2d(fm_2d)
599 : TYPE(cp_fm_type), ALLOCATABLE, DIMENSION(:, :) :: fm_2d
600 :
601 : INTEGER :: i, j
602 :
603 132 : IF (ALLOCATED(fm_2d)) THEN
604 416 : DO i = 1, SIZE(fm_2d, 1)
605 1672 : DO j = 1, SIZE(fm_2d, 2)
606 1648 : CALL cp_fm_release(fm_2d(i, j))
607 : END DO
608 : END DO
609 24 : DEALLOCATE (fm_2d)
610 : END IF
611 :
612 132 : END SUBROUTINE safe_fm_destroy_2d
613 :
614 : ! **************************************************************************************************
615 : !> \brief ...
616 : !> \param fm_3d ...
617 : ! **************************************************************************************************
618 88 : SUBROUTINE safe_fm_destroy_3d(fm_3d)
619 : TYPE(cp_fm_type), ALLOCATABLE, DIMENSION(:, :, :) :: fm_3d
620 :
621 : INTEGER :: i, j, k
622 :
623 88 : IF (ALLOCATED(fm_3d)) THEN
624 160 : DO i = 1, SIZE(fm_3d, 1)
625 1168 : DO j = 1, SIZE(fm_3d, 2)
626 2160 : DO k = 1, SIZE(fm_3d, 3)
627 2016 : CALL cp_fm_release(fm_3d(i, j, k))
628 : END DO
629 : END DO
630 : END DO
631 16 : DEALLOCATE (fm_3d)
632 : END IF
633 :
634 88 : END SUBROUTINE safe_fm_destroy_3d
635 :
636 : ! **************************************************************************************************
637 : !> \brief ...
638 : !> \param cfm_1d ...
639 : ! **************************************************************************************************
640 88 : SUBROUTINE safe_cfm_destroy_1d(cfm_1d)
641 : TYPE(cp_cfm_type), ALLOCATABLE, DIMENSION(:) :: cfm_1d
642 :
643 : INTEGER :: i
644 :
645 88 : IF (ALLOCATED(cfm_1d)) THEN
646 444 : DO i = 1, SIZE(cfm_1d, 1)
647 444 : CALL cp_cfm_release(cfm_1d(i))
648 : END DO
649 24 : DEALLOCATE (cfm_1d)
650 : END IF
651 :
652 88 : END SUBROUTINE safe_cfm_destroy_1d
653 :
654 : ! **************************************************************************************************
655 : !> \brief ...
656 : !> \param cfm_2d ...
657 : ! **************************************************************************************************
658 88 : SUBROUTINE safe_cfm_destroy_2d(cfm_2d)
659 : TYPE(cp_cfm_type), ALLOCATABLE, DIMENSION(:, :) :: cfm_2d
660 :
661 : INTEGER :: i, j
662 :
663 88 : IF (ALLOCATED(cfm_2d)) THEN
664 468 : DO i = 1, SIZE(cfm_2d, 1)
665 916 : DO j = 1, SIZE(cfm_2d, 2)
666 896 : CALL cp_cfm_release(cfm_2d(i, j))
667 : END DO
668 : END DO
669 20 : DEALLOCATE (cfm_2d)
670 : END IF
671 :
672 88 : END SUBROUTINE safe_cfm_destroy_2d
673 :
674 : ! **************************************************************************************************
675 : !> \brief ...
676 : !> \param t_2d ...
677 : ! **************************************************************************************************
678 44 : SUBROUTINE t_destroy_2d(t_2d)
679 : TYPE(dbt_type), ALLOCATABLE, DIMENSION(:, :) :: t_2d
680 :
681 : INTEGER :: i, j
682 :
683 44 : IF (ALLOCATED(t_2d)) THEN
684 90 : DO i = 1, SIZE(t_2d, 1)
685 1004 : DO j = 1, SIZE(t_2d, 2)
686 996 : CALL dbt_destroy(t_2d(i, j))
687 : END DO
688 : END DO
689 922 : DEALLOCATE (t_2d)
690 : END IF
691 :
692 44 : END SUBROUTINE t_destroy_2d
693 :
694 0 : END MODULE post_scf_bandstructure_types
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