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hfx_types.F
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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 and set/get functions for HFX
10!> \par History
11!> 04.2008 created [Manuel Guidon]
12!> 05.2019 Moved erfc_cutoff to common/mathlib (A. Bussy)
13!> \author Manuel Guidon
14! **************************************************************************************************
15MODULE hfx_types
16 USE atomic_kind_types, ONLY: atomic_kind_type,&
17 get_atomic_kind,&
18 get_atomic_kind_set
19 USE basis_set_types, ONLY: get_gto_basis_set,&
20 gto_basis_set_p_type,&
21 gto_basis_set_type
22 USE bibliography, ONLY: bussy2023,&
23 cite_reference,&
24 guidon2008,&
25 guidon2009
26 USE cell_types, ONLY: cell_type,&
27 get_cell,&
28 plane_distance,&
29 scaled_to_real
30 USE cp_array_utils, ONLY: cp_1d_logical_p_type
31 USE cp_control_types, ONLY: dft_control_type
32 USE cp_dbcsr_api, ONLY: dbcsr_release,&
33 dbcsr_type
34 USE cp_files, ONLY: close_file,&
35 file_exists,&
36 open_file
37 USE cp_log_handling, ONLY: cp_get_default_logger,&
38 cp_logger_type
39 USE cp_output_handling, ONLY: cp_print_key_finished_output,&
40 cp_print_key_unit_nr
41 USE cp_units, ONLY: cp_unit_from_cp2k
42 USE dbt_api, ONLY: &
43 dbt_create, dbt_default_distvec, dbt_destroy, dbt_distribution_destroy, &
44 dbt_distribution_new, dbt_distribution_type, dbt_mp_dims_create, dbt_pgrid_create, &
45 dbt_pgrid_destroy, dbt_pgrid_type, dbt_type
46 USE hfx_helpers, ONLY: count_cells_perd,&
47 next_image_cell_perd
48 USE input_constants, ONLY: &
49 do_hfx_auto_shells, do_potential_coulomb, do_potential_gaussian, do_potential_id, &
50 do_potential_long, do_potential_mix_cl, do_potential_mix_cl_trunc, do_potential_mix_lg, &
51 do_potential_short, do_potential_truncated, hfx_ri_do_2c_diag, hfx_ri_do_2c_iter
52 USE input_cp2k_hfx, ONLY: ri_mo,&
53 ri_pmat
54 USE input_section_types, ONLY: section_vals_get,&
55 section_vals_get_subs_vals,&
56 section_vals_type,&
57 section_vals_val_get
58 USE kinds, ONLY: default_path_length,&
59 default_string_length,&
60 dp,&
61 int_8
62 USE libint_2c_3c, ONLY: compare_potential_types,&
63 libint_potential_type
64 USE libint_wrapper, ONLY: &
65 cp_libint_cleanup_eri, cp_libint_cleanup_eri1, cp_libint_init_eri, cp_libint_init_eri1, &
66 cp_libint_set_contrdepth, cp_libint_static_cleanup, cp_libint_static_init, cp_libint_t, &
67 prim_data_f_size
68 USE machine, ONLY: m_chdir,&
69 m_getcwd
70 USE mathlib, ONLY: erfc_cutoff
71 USE message_passing, ONLY: mp_cart_type,&
72 mp_para_env_type
73 USE orbital_pointers, ONLY: nco,&
74 ncoset,&
75 nso
76 USE particle_methods, ONLY: get_particle_set
77 USE particle_types, ONLY: particle_type
78 USE physcon, ONLY: a_bohr
79 USE qs_integral_utils, ONLY: basis_set_list_setup
80 USE qs_kind_types, ONLY: get_qs_kind,&
81 get_qs_kind_set,&
82 qs_kind_type
83 USE qs_tensors_types, ONLY: &
84 create_2c_tensor, create_3c_tensor, create_tensor_batches, default_block_size, &
85 distribution_3d_create, distribution_3d_destroy, distribution_3d_type, pgf_block_sizes, &
86 split_block_sizes
87 USE string_utilities, ONLY: compress
88 USE t_c_g0, ONLY: free_c0
89
90!$ USE OMP_LIB, ONLY: omp_get_max_threads, omp_get_thread_num, omp_get_num_threads
91
92#include "./base/base_uses.f90"
93
94 IMPLICIT NONE
95 PRIVATE
96 PUBLIC :: hfx_type, hfx_create, hfx_release, &
97 hfx_set_distr_energy, &
98 hfx_set_distr_forces, &
99 hfx_cell_type, hfx_distribution, &
100 hfx_potential_type, hfx_screening_type, &
101 hfx_memory_type, hfx_load_balance_type, hfx_general_type, &
102 hfx_container_type, hfx_cache_type, &
103 hfx_basis_type, parse_memory_section, &
104 hfx_init_container, &
105 hfx_basis_info_type, hfx_screen_coeff_type, &
106 hfx_reset_memory_usage_counter, pair_list_type, pair_list_element_type, &
107 pair_set_list_type, hfx_p_kind, hfx_2d_map, hfx_pgf_list, &
108 hfx_pgf_product_list, hfx_block_range_type, &
109 alloc_containers, dealloc_containers, hfx_task_list_type, init_t_c_g0_lmax, &
110 hfx_create_neighbor_cells, hfx_create_basis_types, hfx_release_basis_types, &
111 hfx_ri_type, hfx_compression_type, block_ind_type, hfx_ri_init, hfx_ri_release, &
112 compare_hfx_sections
113
114#define CACHE_SIZE 1024
115#define BITS_MAX_VAL 6
116
117 CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'hfx_types'
118 INTEGER, PARAMETER, PUBLIC :: max_atom_block = 32
119 INTEGER, PARAMETER, PUBLIC :: max_images = 27
120 REAL(dp), PARAMETER, PUBLIC :: log_zero = -1000.0_dp
121 REAL(dp), PARAMETER, PUBLIC :: powell_min_log = -20.0_dp
122 REAL(kind=dp), DIMENSION(0:10), &
123 PARAMETER, PUBLIC :: mul_fact = [1.0_dp, &
124 1.1781_dp, &
125 1.3333_dp, &
126 1.4726_dp, &
127 1.6000_dp, &
128 1.7181_dp, &
129 1.8286_dp, &
130 1.9328_dp, &
131 2.0317_dp, &
132 2.1261_dp, &
133 2.2165_dp]
134
135 INTEGER, SAVE :: init_t_c_g0_lmax = -1
136
137!***
138
139! **************************************************************************************************
140 TYPE hfx_potential_type
141 INTEGER :: potential_type = do_potential_coulomb !! 1/r/ erfc(wr)/r ...
142 REAL(dp) :: omega = 0.0_dp !! w
143 REAL(dp) :: scale_coulomb = 0.0_dp !! scaling factor for mixed potential
144 REAL(dp) :: scale_longrange = 0.0_dp !! scaling factor for mixed potential
145 REAL(dp) :: scale_gaussian = 0.0_dp!! scaling factor for mixed potential
146 REAL(dp) :: cutoff_radius = 0.0_dp!! cutoff radius if cutoff potential in use
147 CHARACTER(default_path_length) :: filename = ""
148 END TYPE hfx_potential_type
149
150! **************************************************************************************************
151 TYPE hfx_screening_type
152 REAL(dp) :: eps_schwarz = 0.0_dp !! threshold
153 REAL(dp) :: eps_schwarz_forces = 0.0_dp !! threshold
154 LOGICAL :: do_p_screening_forces = .false. !! screen on P^2 ?
155 LOGICAL :: do_initial_p_screening = .false. !! screen on initial guess?
156 END TYPE hfx_screening_type
157
158! **************************************************************************************************
159 TYPE hfx_memory_type
160 INTEGER :: max_memory = 0 !! user def max memory MiB
161 INTEGER(int_8) :: max_compression_counter = 0_int_8 !! corresponding number of reals
162 INTEGER(int_8) :: final_comp_counter_energy = 0_int_8
163 LOGICAL :: do_all_on_the_fly = .false. !! max mem == 0 ?
164 REAL(dp) :: eps_storage_scaling = 0.0_dp
165 INTEGER :: cache_size = 0
166 INTEGER :: bits_max_val = 0
167 INTEGER :: actual_memory_usage = 0
168 INTEGER :: actual_memory_usage_disk = 0
169 INTEGER(int_8) :: max_compression_counter_disk = 0_int_8
170 LOGICAL :: do_disk_storage = .false.
171 CHARACTER(len=default_path_length) :: storage_location = ""
172 INTEGER(int_8) :: ram_counter = 0_int_8
173 INTEGER(int_8) :: ram_counter_forces = 0_int_8
174 INTEGER(int_8) :: size_p_screen = 0_int_8
175 LOGICAL :: treat_forces_in_core = .false.
176 LOGICAL :: recalc_forces = .false.
177 END TYPE hfx_memory_type
178
179! **************************************************************************************************
180 TYPE hfx_periodic_type
181 INTEGER :: number_of_shells = -1 !! number of periodic image cells
182 LOGICAL :: do_periodic = .false. !! periodic ?
183 INTEGER :: perd(3) = -1 !! x,xy,xyz,...
184 INTEGER :: mode = -1
185 REAL(dp) :: r_max_stress = 0.0_dp
186 INTEGER :: number_of_shells_from_input = 0
187 END TYPE hfx_periodic_type
188
189! **************************************************************************************************
190 TYPE hfx_load_balance_type
191 INTEGER :: nbins = 0
192 INTEGER :: block_size = 0
193 INTEGER :: nblocks = 0
194 LOGICAL :: rtp_redistribute = .false.
195 LOGICAL :: blocks_initialized = .false.
196 LOGICAL :: do_randomize = .false.
197 END TYPE hfx_load_balance_type
198
199! **************************************************************************************************
200 TYPE hfx_general_type
201 REAL(dp) :: fraction = 0.0_dp !! for hybrids
202 LOGICAL :: treat_lsd_in_core = .false.
203 END TYPE hfx_general_type
204
205! **************************************************************************************************
206 TYPE hfx_cell_type
207 REAL(dp) :: cell(3) = 0.0_dp
208 REAL(dp) :: cell_r(3) = 0.0_dp
209 END TYPE hfx_cell_type
210
211! **************************************************************************************************
212 TYPE hfx_distribution
213 INTEGER(int_8) :: istart = 0_int_8
214 INTEGER(int_8) :: number_of_atom_quartets = 0_int_8
215 INTEGER(int_8) :: cost = 0_int_8
216 REAL(kind=dp) :: time_first_scf = 0.0_dp
217 REAL(kind=dp) :: time_other_scf = 0.0_dp
218 REAL(kind=dp) :: time_forces = 0.0_dp
219 INTEGER(int_8) :: ram_counter = 0_int_8
220 END TYPE hfx_distribution
221
222! **************************************************************************************************
223 TYPE pair_list_element_type
224 INTEGER, DIMENSION(2) :: pair = 0
225 INTEGER, DIMENSION(2) :: set_bounds = 0
226 INTEGER, DIMENSION(2) :: kind_pair = 0
227 REAL(kind=dp) :: r1(3) = 0.0_dp, r2(3) = 0.0_dp
228 REAL(kind=dp) :: dist2 = 0.0_dp
229 END TYPE pair_list_element_type
230
231 ! **************************************************************************************************
232 TYPE pair_set_list_type
233 INTEGER, DIMENSION(2) :: pair = 0
234 END TYPE pair_set_list_type
235
236! **************************************************************************************************
237 TYPE pair_list_type
238 TYPE(pair_list_element_type), DIMENSION(max_atom_block**2) :: elements = pair_list_element_type()
239 INTEGER :: n_element = 0
240 END TYPE pair_list_type
241
242! **************************************************************************************************
243 TYPE hfx_cache_type
244 INTEGER(int_8), DIMENSION(CACHE_SIZE) :: data = 0_int_8
245 INTEGER :: element_counter = 0
246 END TYPE hfx_cache_type
247
248! **************************************************************************************************
249 TYPE hfx_container_node
250 TYPE(hfx_container_node), POINTER :: next => null(), prev => null()
251 INTEGER(int_8), DIMENSION(CACHE_SIZE) :: data = 0_int_8
252 END TYPE hfx_container_node
253
254! **************************************************************************************************
255 TYPE hfx_container_type
256 TYPE(hfx_container_node), POINTER :: first => null(), current => null()
257 INTEGER :: element_counter = 0
258 INTEGER(int_8) :: file_counter = 0
259 CHARACTER(LEN=5) :: desc = ""
260 INTEGER :: unit = -1
261 CHARACTER(default_path_length) :: filename = ""
262 END TYPE hfx_container_type
263
264! **************************************************************************************************
265 TYPE hfx_basis_type
266 INTEGER, DIMENSION(:), POINTER :: lmax => null()
267 INTEGER, DIMENSION(:), POINTER :: lmin => null()
268 INTEGER, DIMENSION(:), POINTER :: npgf => null()
269 INTEGER :: nset = 0
270 REAL(dp), DIMENSION(:, :), POINTER :: zet => null()
271 INTEGER, DIMENSION(:), POINTER :: nsgf => null()
272 INTEGER, DIMENSION(:, :), POINTER :: first_sgf => null()
273 REAL(dp), DIMENSION(:, :), POINTER :: sphi => null()
274 INTEGER :: nsgf_total = 0
275 INTEGER, DIMENSION(:, :), POINTER :: nl => null()
276 INTEGER, DIMENSION(:, :), POINTER :: nsgfl => null()
277 INTEGER, DIMENSION(:), POINTER :: nshell => null()
278 REAL(dp), DIMENSION(:, :, :, :), POINTER &
279 :: sphi_ext => null()
280 REAL(dp), DIMENSION(:), POINTER :: set_radius => null()
281 REAL(dp), DIMENSION(:, :), POINTER :: pgf_radius => null()
282 REAL(dp) :: kind_radius = 0.0_dp
283 END TYPE hfx_basis_type
284
285! **************************************************************************************************
286 TYPE hfx_basis_info_type
287 INTEGER :: max_set = 0
288 INTEGER :: max_sgf = 0
289 INTEGER :: max_am = 0
290 END TYPE hfx_basis_info_type
291
292! **************************************************************************************************
293 TYPE hfx_screen_coeff_type
294 REAL(dp) :: x(2) = 0.0_dp
295 END TYPE hfx_screen_coeff_type
296
297! **************************************************************************************************
298 TYPE hfx_p_kind
299 REAL(dp), DIMENSION(:, :, :, :), POINTER :: p_kind => null()
300 END TYPE hfx_p_kind
301
302! **************************************************************************************************
303 TYPE hfx_2d_map
304 INTEGER, DIMENSION(:), POINTER :: iatom_list => null()
305 INTEGER, DIMENSION(:), POINTER :: jatom_list => null()
306 END TYPE hfx_2d_map
307
308! **************************************************************************************************
309 TYPE hfx_pgf_image
310 REAL(dp) :: ra(3) = 0.0_dp, rb(3) = 0.0_dp
311 REAL(dp) :: rab2 = 0.0_dp
312 REAL(dp) :: s1234 = 0.0_dp
313 REAL(dp) :: p(3) = 0.0_dp
314 REAL(dp) :: r = 0.0_dp
315 REAL(dp) :: pgf_max = 0.0_dp
316 REAL(dp), DIMENSION(3) :: bcell = 0.0_dp
317 END TYPE hfx_pgf_image
318
319! **************************************************************************************************
320 TYPE hfx_pgf_list
321 TYPE(hfx_pgf_image), DIMENSION(:), POINTER &
322 :: image_list => null()
323 INTEGER :: nimages = 0
324 REAL(dp) :: zetapzetb = 0.0_dp
325 REAL(dp) :: zetainv = 0.0_dp
326 REAL(dp) :: zeta = 0.0_dp, zetb = 0.0_dp
327 INTEGER :: ipgf = 0, jpgf = 0
328 END TYPE hfx_pgf_list
329
330! **************************************************************************************************
331 TYPE hfx_pgf_product_list
332 REAL(dp) :: ra(3) = 0.0_dp, rb(3) = 0.0_dp, rc(3) = 0.0_dp, rd(3) = 0.0_dp
333 REAL(dp) :: zetapetainv = 0.0_dp
334 REAL(dp) :: rho = 0.0_dp, rhoinv = 0.0_dp
335 REAL(dp) :: p(3) = 0.0_dp, q(3) = 0.0_dp, w(3) = 0.0_dp
336 REAL(dp) :: ab(3) = 0.0_dp, cd(3) = 0.0_dp
337 REAL(dp) :: fm(prim_data_f_size) = 0.0_dp
338 END TYPE hfx_pgf_product_list
339
340! **************************************************************************************************
341 TYPE hfx_block_range_type
342 INTEGER :: istart = 0, iend = 0
343 INTEGER(int_8) :: cost = 0_int_8
344 END TYPE hfx_block_range_type
345
346! **************************************************************************************************
347 TYPE hfx_task_list_type
348 INTEGER :: thread_id = 0
349 INTEGER :: bin_id = 0
350 INTEGER(int_8) :: cost = 0_int_8
351 END TYPE hfx_task_list_type
352
353 TYPE :: hfx_compression_type
354 TYPE(hfx_container_type), DIMENSION(:), &
355 POINTER :: maxval_container => null()
356 TYPE(hfx_cache_type), DIMENSION(:), &
357 POINTER :: maxval_cache => null()
358 TYPE(hfx_container_type), DIMENSION(:, :), &
359 POINTER :: integral_containers => null()
360 TYPE(hfx_cache_type), DIMENSION(:, :), &
361 POINTER :: integral_caches => null()
362 TYPE(hfx_container_type), POINTER :: maxval_container_disk => null()
363 TYPE(hfx_cache_type) :: maxval_cache_disk = hfx_cache_type()
364 TYPE(hfx_cache_type) :: integral_caches_disk(64) = hfx_cache_type()
365 TYPE(hfx_container_type), POINTER, &
366 DIMENSION(:) :: integral_containers_disk => null()
367 END TYPE hfx_compression_type
368
369 TYPE :: block_ind_type
370 INTEGER, DIMENSION(:, :), ALLOCATABLE :: ind
371 END TYPE block_ind_type
372
373 TYPE hfx_ri_type
374 ! input parameters (see input_cp2k_hfx)
375 REAL(kind=dp) :: filter_eps = 0.0_dp, filter_eps_2c = 0.0_dp, filter_eps_storage = 0.0_dp, filter_eps_mo = 0.0_dp, &
376 eps_lanczos = 0.0_dp, eps_pgf_orb = 0.0_dp, eps_eigval = 0.0_dp, kp_ri_range = 0.0_dp, &
377 kp_image_range = 0.0_dp, kp_bump_rad = 0.0_dp
378 INTEGER :: t2c_sqrt_order = 0, max_iter_lanczos = 0, flavor = 0, unit_nr_dbcsr = -1, unit_nr = -1, &
379 min_bsize = 0, max_bsize_mo = 0, t2c_method = 0, nelectron_total = 0, input_flavor = 0, &
380 ncell_ri = 0, nimg = 0, kp_stack_size = 0, nimg_nze = 0, kp_ngroups = 1
381 LOGICAL :: check_2c_inv = .false., calc_condnum = .false.
382
383 TYPE(libint_potential_type) :: ri_metric = libint_potential_type()
384
385 ! input parameters from hfx
386 TYPE(libint_potential_type) :: hfx_pot = libint_potential_type() ! interaction potential
387 REAL(kind=dp) :: eps_schwarz = 0.0_dp ! integral screening threshold
388 REAL(kind=dp) :: eps_schwarz_forces = 0.0_dp ! integral derivatives screening threshold
389
390 LOGICAL :: same_op = .false. ! whether RI operator is same as HF potential
391
392 ! default process grid used for 3c tensors
393 TYPE(dbt_pgrid_type), POINTER :: pgrid => null()
394 TYPE(dbt_pgrid_type), POINTER :: pgrid_2d => null()
395
396 ! distributions for (RI | AO AO) 3c integral tensor (non split)
397 TYPE(distribution_3d_type) :: dist_3d = distribution_3d_type()
398 TYPE(dbt_distribution_type) :: dist
399
400 ! block sizes for RI and AO tensor dimensions (split)
401 INTEGER, DIMENSION(:), ALLOCATABLE :: bsizes_ri, bsizes_ao, bsizes_ri_split, bsizes_ao_split, &
402 bsizes_ri_fit, bsizes_ao_fit
403
404 ! KP RI-HFX basis info
405 INTEGER, DIMENSION(:), ALLOCATABLE :: img_to_ri_cell, present_images, idx_to_img, img_to_idx, &
406 ri_cell_to_img
407
408 ! KP RI-HFX cost information for a given atom pair i,j at a given cell b
409 REAL(dp), DIMENSION(:, :, :), ALLOCATABLE :: kp_cost
410
411 ! KP distribution of iatom (of i,j atom pairs) to subgroups
412 TYPE(cp_1d_logical_p_type), DIMENSION(:), ALLOCATABLE :: iatom_to_subgroup
413
414 ! KP 3c tensors replicated on the subgroups
415 TYPE(dbt_type), DIMENSION(:), ALLOCATABLE :: kp_t_3c_int
416
417 ! Note: changed static DIMENSION(1,1) of dbt_type to allocatables as workaround for gfortran 8.3.0,
418 ! with static dimension gfortran gets stuck during compilation
419
420 ! 2c tensors in (AO | AO) format
421 TYPE(dbt_type), DIMENSION(:, :), ALLOCATABLE :: rho_ao_t, ks_t
422
423 ! 2c tensors in (RI | RI) format for forces
424 TYPE(dbt_type), DIMENSION(:, :), ALLOCATABLE :: t_2c_inv
425 TYPE(dbt_type), DIMENSION(:, :), ALLOCATABLE :: t_2c_pot
426
427 ! 2c tensor in matrix format for K-points RI-HFX
428 TYPE(dbcsr_type), DIMENSION(:, :), ALLOCATABLE :: kp_mat_2c_pot
429
430 ! 2c tensor in (RI | RI) format for contraction
431 TYPE(dbt_type), DIMENSION(:, :), ALLOCATABLE :: t_2c_int
432
433 ! 3c integral tensor in (AO RI | AO) format for contraction
434 TYPE(dbt_type), DIMENSION(:, :), ALLOCATABLE :: t_3c_int_ctr_1
435 TYPE(block_ind_type), DIMENSION(:, :), ALLOCATABLE :: blk_indices
436 TYPE(dbt_pgrid_type), POINTER :: pgrid_1 => null()
437
438 ! 3c integral tensor in ( AO | RI AO) (MO) or (AO RI | AO) (RHO) format for contraction
439 TYPE(dbt_type), DIMENSION(:, :), ALLOCATABLE :: t_3c_int_ctr_2
440 TYPE(dbt_pgrid_type), POINTER :: pgrid_2 => null()
441
442 ! 3c integral tensor in ( RI | AO AO ) format for contraction
443 TYPE(dbt_type), DIMENSION(:, :), ALLOCATABLE :: t_3c_int_ctr_3
444
445 ! 3c integral tensor in (RI | MO AO ) format for contraction
446 TYPE(dbt_type), DIMENSION(:, :, :), ALLOCATABLE :: t_3c_int_mo
447 TYPE(dbt_type), DIMENSION(:, :, :), ALLOCATABLE :: t_3c_ctr_ri
448 TYPE(dbt_type), DIMENSION(:, :, :), ALLOCATABLE :: t_3c_ctr_ks
449 TYPE(dbt_type), DIMENSION(:, :, :), ALLOCATABLE :: t_3c_ctr_ks_copy
450
451 ! optional: sections for output handling
452 ! alternatively set unit_nr_dbcsr (for logging tensor operations) and unit_nr (for general
453 ! output) directly
454 TYPE(section_vals_type), POINTER :: ri_section => null(), hfx_section => null()
455
456 ! types of primary and auxiliary basis
457 CHARACTER(len=default_string_length) :: orb_basis_type = "", ri_basis_type = ""
458
459 ! memory reduction factor
460 INTEGER :: n_mem_input = 0, n_mem = 0, n_mem_ri = 0, n_mem_flavor_switch = 0
461
462 ! offsets for memory batches
463 INTEGER, DIMENSION(:), ALLOCATABLE :: starts_array_mem_block, ends_array_mem_block
464 INTEGER, DIMENSION(:), ALLOCATABLE :: starts_array_mem, ends_array_mem
465
466 INTEGER, DIMENSION(:), ALLOCATABLE :: starts_array_ri_mem_block, ends_array_ri_mem_block
467 INTEGER, DIMENSION(:), ALLOCATABLE :: starts_array_ri_mem, ends_array_ri_mem
468
469 INTEGER(int_8) :: dbcsr_nflop = 0_int_8
470 REAL(dp) :: dbcsr_time = 0.0_dp
471 INTEGER :: num_pe = 0
472 TYPE(hfx_compression_type), DIMENSION(:, :), ALLOCATABLE :: store_3c
473
474 END TYPE hfx_ri_type
475
476! **************************************************************************************************
477!> \brief stores some data used in construction of Kohn-Sham matrix
478!> \param potential_parameter stores information on the potential (1/r, erfc(wr)/r
479!> \param screening_parameter stores screening infos such as epsilon
480!> \param memory_parameter stores infos on memory used for in-core calculations
481!> \param periodic_parameter stores information on how to apply pbc
482!> \param load_balance_parameter contains infos for Monte Carlo simulated annealing
483!> \param general_paramter at the moment stores the fraction of HF amount to be included
484!> \param maxval_container stores the maxvals in compressed form
485!> \param maxval_cache cache for maxvals in decompressed form
486!> \param integral_containers 64 containers for compressed integrals
487!> \param integral_caches 64 caches for decompressed integrals
488!> \param neighbor_cells manages handling of periodic cells
489!> \param distribution_energy stores information on parallelization of energy
490!> \param distribution_forces stores information on parallelization of forces
491!> \param initial_p stores the initial guess if requested
492!> \param is_assoc_atomic_block reflects KS sparsity
493!> \param number_of_p_entries Size of P matrix
494!> \param n_rep_hf Number of HFX replicas
495!> \param b_first_load_balance_x flag to indicate if it is enough just to update
496!> the distribution of the integrals
497!> \param full_ks_x full ks matrices
498!> \param lib libint type for eris
499!> \param basis_info contains information for basis sets
500!> \param screen_funct_coeffs_pgf pgf based near field screening coefficients
501!> \param pair_dist_radii_pgf pgf based radii coefficients of pair distributions
502!> \param screen_funct_coeffs_set set based near field screening coefficients
503!> \param screen_funct_coeffs_kind kind based near field screening coefficients
504!> \param screen_funct_is_initialized flag that indicates if the coefficients
505!> have already been fitted
506!> \par History
507!> 11.2006 created [Manuel Guidon]
508!> 02.2009 completely rewritten due to new screening
509!> \author Manuel Guidon
510! **************************************************************************************************
511 TYPE hfx_type
512 TYPE(hfx_potential_type) :: potential_parameter = hfx_potential_type()
513 TYPE(hfx_screening_type) :: screening_parameter = hfx_screening_type()
514 TYPE(hfx_memory_type) :: memory_parameter = hfx_memory_type()
515 TYPE(hfx_periodic_type) :: periodic_parameter = hfx_periodic_type()
516 TYPE(hfx_load_balance_type) :: load_balance_parameter = hfx_load_balance_type()
517 TYPE(hfx_general_type) :: general_parameter = hfx_general_type()
518
519 TYPE(hfx_compression_type) :: store_ints = hfx_compression_type()
520 TYPE(hfx_compression_type) :: store_forces = hfx_compression_type()
521
522 TYPE(hfx_cell_type), DIMENSION(:), &
523 POINTER :: neighbor_cells => null()
524 TYPE(hfx_distribution), DIMENSION(:), &
525 POINTER :: distribution_energy => null()
526 TYPE(hfx_distribution), DIMENSION(:), &
527 POINTER :: distribution_forces => null()
528 INTEGER, DIMENSION(:, :), POINTER :: is_assoc_atomic_block => null()
529 INTEGER :: number_of_p_entries = 0
530 TYPE(hfx_basis_type), DIMENSION(:), &
531 POINTER :: basis_parameter => null()
532 INTEGER :: n_rep_hf = 0
533 LOGICAL :: b_first_load_balance_energy = .false., &
534 b_first_load_balance_forces = .false.
535 REAL(dp), DIMENSION(:, :), POINTER :: full_ks_alpha => null()
536 REAL(dp), DIMENSION(:, :), POINTER :: full_ks_beta => null()
537 TYPE(cp_libint_t) :: lib
538 TYPE(hfx_basis_info_type) :: basis_info = hfx_basis_info_type()
539 TYPE(hfx_screen_coeff_type), &
540 DIMENSION(:, :, :, :, :, :), POINTER :: screen_funct_coeffs_pgf => null(), &
541 pair_dist_radii_pgf => null()
542 TYPE(hfx_screen_coeff_type), &
543 DIMENSION(:, :, :, :), POINTER :: screen_funct_coeffs_set => null()
544 TYPE(hfx_screen_coeff_type), &
545 DIMENSION(:, :), POINTER :: screen_funct_coeffs_kind => null()
546 LOGICAL :: screen_funct_is_initialized = .false.
547 TYPE(hfx_p_kind), DIMENSION(:), POINTER :: initial_p => null()
548 TYPE(hfx_p_kind), DIMENSION(:), POINTER :: initial_p_forces => null()
549 INTEGER, DIMENSION(:), POINTER :: map_atom_to_kind_atom => null()
550 TYPE(hfx_2d_map), DIMENSION(:), POINTER :: map_atoms_to_cpus => null()
551 INTEGER, DIMENSION(:, :), POINTER :: atomic_block_offset => null()
552 INTEGER, DIMENSION(:, :, :, :), POINTER :: set_offset => null()
553 INTEGER, DIMENSION(:), POINTER :: block_offset => null()
554 TYPE(hfx_block_range_type), DIMENSION(:), &
555 POINTER :: blocks => null()
556 TYPE(hfx_task_list_type), DIMENSION(:), &
557 POINTER :: task_list => null()
558 REAL(dp), DIMENSION(:, :), POINTER :: pmax_atom => null(), pmax_atom_forces => null()
559 TYPE(cp_libint_t) :: lib_deriv
560 REAL(dp), DIMENSION(:, :), POINTER :: pmax_block => null()
561 LOGICAL, DIMENSION(:, :), POINTER :: atomic_pair_list => null()
562 LOGICAL, DIMENSION(:, :), POINTER :: atomic_pair_list_forces => null()
563 LOGICAL :: do_hfx_ri = .false.
564 TYPE(hfx_ri_type), POINTER :: ri_data => null()
565 END TYPE hfx_type
566
567CONTAINS
568
569! **************************************************************************************************
570!> \brief - This routine allocates and initializes all types in hfx_data
571!> \param x_data contains all relevant data structures for hfx runs
572!> \param para_env ...
573!> \param hfx_section input section
574!> \param atomic_kind_set ...
575!> \param qs_kind_set ...
576!> \param particle_set ...
577!> \param dft_control ...
578!> \param cell ...
579!> \param orb_basis ...
580!> \param ri_basis ...
581!> \param nelectron_total ...
582!> \param nkp_grid ...
583!> \par History
584!> 09.2007 created [Manuel Guidon]
585!> 01.2024 pushed basis set decision outside of routine, keeps default as
586!> orb_basis = "ORB" and ri_basis = "AUX_FIT"
587!> No more ADMM references!
588!> \author Manuel Guidon
589!> \note
590!> - All POINTERS and ALLOCATABLES are allocated, even if their size is
591!> unknown at invocation time
592! **************************************************************************************************
593 SUBROUTINE hfx_create(x_data, para_env, hfx_section, atomic_kind_set, qs_kind_set, &
594 particle_set, dft_control, cell, orb_basis, ri_basis, &
595 nelectron_total, nkp_grid)
596 TYPE(hfx_type), DIMENSION(:, :), POINTER :: x_data
597 TYPE(mp_para_env_type) :: para_env
598 TYPE(section_vals_type), POINTER :: hfx_section
599 TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
600 TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
601 TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
602 TYPE(dft_control_type), POINTER :: dft_control
603 TYPE(cell_type), POINTER :: cell
604 CHARACTER(LEN=*), OPTIONAL :: orb_basis, ri_basis
605 INTEGER, OPTIONAL :: nelectron_total
606 INTEGER, DIMENSION(3), OPTIONAL :: nkp_grid
607
608 CHARACTER(LEN=*), PARAMETER :: routinen = 'hfx_create'
609
610 CHARACTER(LEN=512) :: error_msg
611 CHARACTER(LEN=default_path_length) :: char_val
612 CHARACTER(LEN=default_string_length) :: orb_basis_type, ri_basis_type
613 INTEGER :: handle, i, i_thread, iatom, ikind, int_val, irep, jkind, max_set, n_rep_hf, &
614 n_threads, natom, natom_a, natom_b, nkind, nseta, nsetb, pbc_shells, storage_id
615 INTEGER, ALLOCATABLE, DIMENSION(:) :: atom2kind, kind_of
616 LOGICAL :: do_ri, explicit, logic_val
617 REAL(dp) :: real_val
618 TYPE(hfx_type), POINTER :: actual_x_data
619 TYPE(section_vals_type), POINTER :: hf_pbc_section, hf_sub_section, &
620 hfx_ri_section
621
622 CALL timeset(routinen, handle)
623
624 CALL cite_reference(guidon2008)
625 CALL cite_reference(guidon2009)
626
627 natom = SIZE(particle_set)
628
629 !! There might be 2 hf sections
630 CALL section_vals_get(hfx_section, n_repetition=n_rep_hf)
631 n_threads = 1
632!$ n_threads = omp_get_max_threads()
633
634 CALL section_vals_val_get(hfx_section, "RI%_SECTION_PARAMETERS_", l_val=do_ri)
635 IF (do_ri) n_threads = 1 ! RI implementation does not use threads
636
637 IF (PRESENT(orb_basis)) THEN
638 orb_basis_type = orb_basis
639 ELSE
640 orb_basis_type = "ORB"
641 END IF
642 IF (PRESENT(ri_basis)) THEN
643 ri_basis_type = ri_basis
644 ELSE
645 ri_basis_type = "RI_HFX"
646 END IF
647
648 ALLOCATE (x_data(n_rep_hf, n_threads))
649 DO i_thread = 1, n_threads
650 DO irep = 1, n_rep_hf
651 actual_x_data => x_data(irep, i_thread)
652 !! Get data from input file
653 !!
654 !! GENERAL params
655 CALL section_vals_val_get(hfx_section, "FRACTION", r_val=real_val, i_rep_section=irep)
656 actual_x_data%general_parameter%fraction = real_val
657 actual_x_data%n_rep_hf = n_rep_hf
658
659 NULLIFY (actual_x_data%map_atoms_to_cpus)
660
661 CALL section_vals_val_get(hfx_section, "TREAT_LSD_IN_CORE", l_val=logic_val, i_rep_section=irep)
662 actual_x_data%general_parameter%treat_lsd_in_core = logic_val
663
664 hfx_ri_section => section_vals_get_subs_vals(hfx_section, "RI")
665 CALL section_vals_val_get(hfx_ri_section, "_SECTION_PARAMETERS_", l_val=actual_x_data%do_hfx_ri)
666
667 !! MEMORY section
668 hf_sub_section => section_vals_get_subs_vals(hfx_section, "MEMORY", i_rep_section=irep)
669 CALL parse_memory_section(actual_x_data%memory_parameter, hf_sub_section, storage_id, i_thread, &
670 n_threads, para_env, irep, skip_disk=.false., skip_in_core_forces=.false.)
671
672 !! PERIODIC section
673 hf_sub_section => section_vals_get_subs_vals(hfx_section, "PERIODIC", i_rep_section=irep)
674 CALL section_vals_val_get(hf_sub_section, "NUMBER_OF_SHELLS", i_val=int_val)
675 actual_x_data%periodic_parameter%number_of_shells = int_val
676 actual_x_data%periodic_parameter%mode = int_val
677 CALL get_cell(cell=cell, periodic=actual_x_data%periodic_parameter%perd)
678 IF (sum(actual_x_data%periodic_parameter%perd) == 0) THEN
679 actual_x_data%periodic_parameter%do_periodic = .false.
680 ELSE
681 actual_x_data%periodic_parameter%do_periodic = .true.
682 END IF
683
684 !! SCREENING section
685 hf_sub_section => section_vals_get_subs_vals(hfx_section, "SCREENING", i_rep_section=irep)
686 CALL section_vals_val_get(hf_sub_section, "EPS_SCHWARZ", r_val=real_val)
687 actual_x_data%screening_parameter%eps_schwarz = real_val
688 CALL section_vals_val_get(hf_sub_section, "EPS_SCHWARZ_FORCES", r_val=real_val, explicit=explicit)
689 IF (explicit) THEN
690 actual_x_data%screening_parameter%eps_schwarz_forces = real_val
691 ELSE
692 actual_x_data%screening_parameter%eps_schwarz_forces = &
693 100._dp*actual_x_data%screening_parameter%eps_schwarz
694 END IF
695 CALL section_vals_val_get(hf_sub_section, "SCREEN_P_FORCES", l_val=logic_val)
696 actual_x_data%screening_parameter%do_p_screening_forces = logic_val
697 CALL section_vals_val_get(hf_sub_section, "SCREEN_ON_INITIAL_P", l_val=logic_val)
698 actual_x_data%screening_parameter%do_initial_p_screening = logic_val
699 actual_x_data%screen_funct_is_initialized = .false.
700
701 !! INTERACTION_POTENTIAL section
702 hf_sub_section => section_vals_get_subs_vals(hfx_section, "INTERACTION_POTENTIAL", i_rep_section=irep)
703 CALL section_vals_val_get(hf_sub_section, "POTENTIAL_TYPE", i_val=int_val)
704 actual_x_data%potential_parameter%potential_type = int_val
705 CALL section_vals_val_get(hf_sub_section, "OMEGA", r_val=real_val)
706 actual_x_data%potential_parameter%omega = real_val
707 CALL section_vals_val_get(hf_sub_section, "SCALE_COULOMB", r_val=real_val)
708 actual_x_data%potential_parameter%scale_coulomb = real_val
709 CALL section_vals_val_get(hf_sub_section, "SCALE_LONGRANGE", r_val=real_val)
710 actual_x_data%potential_parameter%scale_longrange = real_val
711 CALL section_vals_val_get(hf_sub_section, "SCALE_GAUSSIAN", r_val=real_val)
712 actual_x_data%potential_parameter%scale_gaussian = real_val
713 IF (actual_x_data%potential_parameter%potential_type == do_potential_truncated .OR. &
714 actual_x_data%potential_parameter%potential_type == do_potential_mix_cl_trunc) THEN
715 CALL section_vals_val_get(hf_sub_section, "CUTOFF_RADIUS", r_val=real_val)
716 actual_x_data%potential_parameter%cutoff_radius = real_val
717 CALL section_vals_val_get(hf_sub_section, "T_C_G_DATA", c_val=char_val)
718 CALL compress(char_val, .true.)
719 ! ** Check if file is there
720 IF (.NOT. file_exists(char_val)) THEN
721 WRITE (error_msg, '(A,A,A)') "Truncated hfx calculation requested. The file containing "// &
722 "the data could not be found at ", trim(char_val), " Please check T_C_G_DATA "// &
723 "in the INTERACTION_POTENTIAL section"
724 cpabort(error_msg)
725 ELSE
726 actual_x_data%potential_parameter%filename = char_val
727 END IF
728 END IF
729 IF (actual_x_data%potential_parameter%potential_type == do_potential_short) THEN
730 CALL erfc_cutoff(actual_x_data%screening_parameter%eps_schwarz, &
731 actual_x_data%potential_parameter%omega, &
732 actual_x_data%potential_parameter%cutoff_radius)
733 CALL section_vals_val_get(hf_sub_section, "CUTOFF_RADIUS", explicit=explicit)
734 IF (explicit) THEN
735 CALL section_vals_val_get(hf_sub_section, "CUTOFF_RADIUS", r_val=real_val)
736 IF (real_val < actual_x_data%potential_parameter%cutoff_radius .AND. &
737 i_thread == 1 .AND. irep == 1) THEN
738 WRITE (error_msg, '(A,F6.3,A,ES8.1,A,F6.3,A,F6.3,A)') &
739 "Periodic Hartree Fock calculation requested with the use "// &
740 "of a shortrange potential erfc(omega*r)/r. Given omega = ", &
741 actual_x_data%potential_parameter%omega, " and EPS_SCHWARZ = ", &
742 actual_x_data%screening_parameter%eps_schwarz, ", the requested "// &
743 "cutoff radius ", real_val*a_bohr*1e+10_dp, " A is smaller than "// &
744 "what is necessary to satisfy erfc(omega*r)/r = EPS_SCHWARZ at r = ", &
745 actual_x_data%potential_parameter%cutoff_radius*a_bohr*1e+10_dp, &
746 " A. Increase input value (or omit keyword to use program default) "// &
747 "to ensure accuracy."
748 cpwarn(error_msg)
749 END IF
750 actual_x_data%potential_parameter%cutoff_radius = real_val
751 END IF
752 END IF
753 IF (actual_x_data%potential_parameter%potential_type == do_potential_id) THEN
754 actual_x_data%potential_parameter%cutoff_radius = 0.0_dp
755 END IF
756
757 !! LOAD_BALANCE section
758 hf_sub_section => section_vals_get_subs_vals(hfx_section, "LOAD_BALANCE", i_rep_section=irep)
759 CALL section_vals_val_get(hf_sub_section, "NBINS", i_val=int_val)
760 actual_x_data%load_balance_parameter%nbins = max(1, int_val)
761 actual_x_data%load_balance_parameter%blocks_initialized = .false.
762
763 CALL section_vals_val_get(hf_sub_section, "RANDOMIZE", l_val=logic_val)
764 actual_x_data%load_balance_parameter%do_randomize = logic_val
765
766 actual_x_data%load_balance_parameter%rtp_redistribute = .false.
767 IF (ASSOCIATED(dft_control%rtp_control)) &
768 actual_x_data%load_balance_parameter%rtp_redistribute = dft_control%rtp_control%hfx_redistribute
769
770 CALL section_vals_val_get(hf_sub_section, "BLOCK_SIZE", i_val=int_val)
771 ! negative values ask for a computed default
772 IF (int_val <= 0) THEN
773 ! this gives a reasonable number of blocks for binning, yet typically results in blocking.
774 int_val = ceiling(0.1_dp*natom/ &
775 REAL(actual_x_data%load_balance_parameter%nbins*n_threads*para_env%num_pe, kind=dp)**(0.25_dp))
776 END IF
777 ! at least 1 atom per block, and avoid overly large blocks
778 actual_x_data%load_balance_parameter%block_size = min(max_atom_block, max(1, int_val))
779
780 CALL hfx_create_basis_types(actual_x_data%basis_parameter, actual_x_data%basis_info, qs_kind_set, &
781 orb_basis_type)
782
783!!**************************************************************************************************
784!! ** !! ** This code writes the contraction routines
785!! ** !! ** Very UGLY: BASIS_SET has to be 1 primitive and lmin=lmax=l. For g-functions
786!! ** !! **
787!! ** !! ** 1 4 4 1 1
788!! ** !! ** 1.0 1.0
789!! ** !! **
790!! ** k = max_am - 1
791!! ** write(filename,'(A,I0,A)') "sphi",k+1,"a"
792!! ** OPEN(UNIT=31415,FILE=filename)
793!! ** DO i=ncoset(k)+1,SIZE(sphi_a,1)
794!! ** DO j=1,SIZE(sphi_a,2)
795!! ** IF( sphi_a(i,j) /= 0.0_dp) THEN
796!! ** write(31415,'(A,I0,A,I0,A,I0,A,I0,A,I0,A)') "buffer1(i+imax*(",&
797!! ** j,&
798!! ** "-1)) = buffer1(i+imax*(",&
799!! ** j,&
800!! ** "-1)) + work(",&
801!! ** i-ncoset(k),&
802!! ** "+(i-1)*kmax) * sphi_a(",&
803!! ** i-ncoset(k),&
804!! ** ",",&
805!! ** j,&
806!! ** "+s_offset_a1)"
807!! ** END IF
808!! ** END DO
809!! ** END DO
810!! ** CLOSE(UNIT=31415)
811!! ** write(filename,'(A,I0,A)') "sphi",k+1,"b"
812!! ** OPEN(UNIT=31415,FILE=filename)
813!! ** DO i=ncoset(k)+1,SIZE(sphi_a,1)
814!! ** DO j=1,SIZE(sphi_a,2)
815!! ** IF( sphi_a(i,j) /= 0.0_dp) THEN
816!! ** write(31415,'(A,I0,A,I0,A,I0,A,I0,A,I0,A)') "buffer2(i+imax*(",&
817!! ** j,&
818!! ** "-1)) = buffer2(i+imax*(",&
819!! ** j,&
820!! ** "-1)) + buffer1(",&
821!! ** i-ncoset(k),&
822!! ** "+(i-1)*kmax) * sphi_b(",&
823!! ** i-ncoset(k),&
824!! ** ",",&
825!! ** j,&
826!! ** "+s_offset_b1)"
827!! **
828!! ** END IF
829!! ** END DO
830!! ** END DO
831!! ** CLOSE(UNIT=31415)
832!! ** write(filename,'(A,I0,A)') "sphi",k+1,"c"
833!! ** OPEN(UNIT=31415,FILE=filename)
834!! ** DO i=ncoset(k)+1,SIZE(sphi_a,1)
835!! ** DO j=1,SIZE(sphi_a,2)
836!! ** IF( sphi_a(i,j) /= 0.0_dp) THEN
837!! ** write(31415,'(A,I0,A,I0,A,I0,A,I0,A,I0,A)') "buffer1(i+imax*(",&
838!! ** j,&
839!! ** "-1)) = buffer1(i+imax*(",&
840!! ** j,&
841!! ** "-1)) + buffer2(",&
842!! ** i-ncoset(k),&
843!! ** "+(i-1)*kmax) * sphi_c(",&
844!! ** i-ncoset(k),&
845!! ** ",",&
846!! ** j,&
847!! ** "+s_offset_c1)"
848!! **
849!! ** END IF
850!! ** END DO
851!! ** END DO
852!! ** CLOSE(UNIT=31415)
853!! ** write(filename,'(A,I0,A)') "sphi",k+1,"d"
854!! ** OPEN(UNIT=31415,FILE=filename)
855!! ** DO i=ncoset(k)+1,SIZE(sphi_a,1)
856!! ** DO j=1,SIZE(sphi_a,2)
857!! ** IF( sphi_a(i,j) /= 0.0_dp) THEN
858!! **
859!! **
860!! ** write(31415,'(A,I0,A)') "primitives(s_offset_a1+i3, s_offset_b1+i2, s_offset_c1+i1, s_offset_d1+",&
861!! ** j,")= &"
862!! ** write(31415,'(A,I0,A)') "primitives(s_offset_a1+i3, s_offset_b1+i2, s_offset_c1+i1, s_offset_d1+",&
863!! ** j,")+ &"
864!! ** write(31415,'(A,I0,A,I0,A,I0,A)') "buffer1(",&
865!! ** i-ncoset(k),&
866!! ** "+(i-1)*kmax) * sphi_d(",&
867!! ** i-ncoset(k),&
868!! ** ",",&
869!! ** j,&
870!! ** "+s_offset_d1)"
871!! **
872!! **
873!! ** END IF
874!! ** END DO
875!! ** END DO
876!! ** CLOSE(UNIT=31415)
877!! ** stop
878!! *************************************************************************************************************************
879
880 IF (actual_x_data%periodic_parameter%do_periodic) THEN
881 hf_pbc_section => section_vals_get_subs_vals(hfx_section, "PERIODIC", i_rep_section=irep)
882 CALL section_vals_val_get(hf_pbc_section, "NUMBER_OF_SHELLS", i_val=pbc_shells)
883 actual_x_data%periodic_parameter%number_of_shells_from_input = pbc_shells
884 ALLOCATE (actual_x_data%neighbor_cells(1))
885 CALL hfx_create_neighbor_cells(actual_x_data, pbc_shells, cell, i_thread, nkp_grid=nkp_grid)
886 ELSE
887 ALLOCATE (actual_x_data%neighbor_cells(1))
888 ! ** Initialize this guy to enable non periodic stress regtests
889 actual_x_data%periodic_parameter%R_max_stress = 1.0_dp
890 END IF
891
892 nkind = SIZE(qs_kind_set, 1)
893 max_set = actual_x_data%basis_info%max_set
894
895 !! ** This guy is allocated on the master thread only
896 IF (i_thread == 1) THEN
897 ALLOCATE (actual_x_data%is_assoc_atomic_block(natom, natom))
898 ALLOCATE (actual_x_data%atomic_block_offset(natom, natom))
899 ALLOCATE (actual_x_data%set_offset(max_set, max_set, nkind, nkind))
900 ALLOCATE (actual_x_data%block_offset(para_env%num_pe + 1))
901 END IF
902
903 ALLOCATE (actual_x_data%distribution_forces(1))
904 ALLOCATE (actual_x_data%distribution_energy(1))
905
906 actual_x_data%memory_parameter%size_p_screen = 0_int_8
907 IF (i_thread == 1) THEN
908 ALLOCATE (actual_x_data%atomic_pair_list(natom, natom))
909 ALLOCATE (actual_x_data%atomic_pair_list_forces(natom, natom))
910 END IF
911
912 IF (actual_x_data%screening_parameter%do_initial_p_screening .OR. &
913 actual_x_data%screening_parameter%do_p_screening_forces) THEN
914 !! ** This guy is allocated on the master thread only
915 IF (i_thread == 1) THEN
916 ALLOCATE (actual_x_data%pmax_atom(natom, natom))
917 ALLOCATE (actual_x_data%initial_p(nkind*(nkind + 1)/2))
918 i = 1
919 DO ikind = 1, nkind
920 CALL get_atomic_kind(atomic_kind_set(ikind), natom=natom_a)
921 nseta = actual_x_data%basis_parameter(ikind)%nset
922 DO jkind = ikind, nkind
923 CALL get_atomic_kind(atomic_kind_set(jkind), natom=natom_b)
924 nsetb = actual_x_data%basis_parameter(jkind)%nset
925 ALLOCATE (actual_x_data%initial_p(i)%p_kind(nseta, nsetb, natom_a, natom_b))
926 actual_x_data%memory_parameter%size_p_screen = &
927 actual_x_data%memory_parameter%size_p_screen + nseta*nsetb*natom_a*natom_b
928 i = i + 1
929 END DO
930 END DO
931
932 ALLOCATE (actual_x_data%pmax_atom_forces(natom, natom))
933 ALLOCATE (actual_x_data%initial_p_forces(nkind*(nkind + 1)/2))
934 i = 1
935 DO ikind = 1, nkind
936 CALL get_atomic_kind(atomic_kind_set(ikind), natom=natom_a)
937 nseta = actual_x_data%basis_parameter(ikind)%nset
938 DO jkind = ikind, nkind
939 CALL get_atomic_kind(atomic_kind_set(jkind), natom=natom_b)
940 nsetb = actual_x_data%basis_parameter(jkind)%nset
941 ALLOCATE (actual_x_data%initial_p_forces(i)%p_kind(nseta, nsetb, natom_a, natom_b))
942 actual_x_data%memory_parameter%size_p_screen = &
943 actual_x_data%memory_parameter%size_p_screen + nseta*nsetb*natom_a*natom_b
944 i = i + 1
945 END DO
946 END DO
947 END IF
948 ALLOCATE (actual_x_data%map_atom_to_kind_atom(natom))
949 CALL get_atomic_kind_set(atomic_kind_set, kind_of=kind_of)
950
951 ALLOCATE (atom2kind(nkind))
952 atom2kind = 0
953 DO iatom = 1, natom
954 ikind = kind_of(iatom)
955 atom2kind(ikind) = atom2kind(ikind) + 1
956 actual_x_data%map_atom_to_kind_atom(iatom) = atom2kind(ikind)
957 END DO
958 DEALLOCATE (kind_of, atom2kind)
959 END IF
960
961 ! ** Initialize libint type
962 CALL cp_libint_static_init()
963 CALL cp_libint_init_eri(actual_x_data%lib, actual_x_data%basis_info%max_am)
964 CALL cp_libint_init_eri1(actual_x_data%lib_deriv, actual_x_data%basis_info%max_am)
965 CALL cp_libint_set_contrdepth(actual_x_data%lib, 1)
966 CALL cp_libint_set_contrdepth(actual_x_data%lib_deriv, 1)
967
968 CALL alloc_containers(actual_x_data%store_ints, 1)
969 CALL alloc_containers(actual_x_data%store_forces, 1)
970
971 actual_x_data%store_ints%maxval_cache_disk%element_counter = 1
972 ALLOCATE (actual_x_data%store_ints%maxval_container_disk)
973 ALLOCATE (actual_x_data%store_ints%maxval_container_disk%first)
974 actual_x_data%store_ints%maxval_container_disk%first%prev => null()
975 actual_x_data%store_ints%maxval_container_disk%first%next => null()
976 actual_x_data%store_ints%maxval_container_disk%current => actual_x_data%store_ints%maxval_container_disk%first
977 actual_x_data%store_ints%maxval_container_disk%current%data = 0
978 actual_x_data%store_ints%maxval_container_disk%element_counter = 1
979 actual_x_data%store_ints%maxval_container_disk%file_counter = 1
980 actual_x_data%store_ints%maxval_container_disk%desc = 'Max_'
981 actual_x_data%store_ints%maxval_container_disk%unit = -1
982 WRITE (actual_x_data%store_ints%maxval_container_disk%filename, '(A,I0,A,A,A)') &
983 trim(actual_x_data%memory_parameter%storage_location), &
984 storage_id, "_", actual_x_data%store_ints%maxval_container_disk%desc, "6"
985 CALL compress(actual_x_data%store_ints%maxval_container_disk%filename, .true.)
986 ALLOCATE (actual_x_data%store_ints%integral_containers_disk(64))
987 DO i = 1, 64
988 actual_x_data%store_ints%integral_caches_disk(i)%element_counter = 1
989 actual_x_data%store_ints%integral_caches_disk(i)%data = 0
990 ALLOCATE (actual_x_data%store_ints%integral_containers_disk(i)%first)
991 actual_x_data%store_ints%integral_containers_disk(i)%first%prev => null()
992 actual_x_data%store_ints%integral_containers_disk(i)%first%next => null()
993 actual_x_data%store_ints%integral_containers_disk(i)%current => &
994 actual_x_data%store_ints%integral_containers_disk(i)%first
995 actual_x_data%store_ints%integral_containers_disk(i)%current%data = 0
996 actual_x_data%store_ints%integral_containers_disk(i)%element_counter = 1
997 actual_x_data%store_ints%integral_containers_disk(i)%file_counter = 1
998 actual_x_data%store_ints%integral_containers_disk(i)%desc = 'Int_'
999 actual_x_data%store_ints%integral_containers_disk(i)%unit = -1
1000 WRITE (actual_x_data%store_ints%integral_containers_disk(i)%filename, '(A,I0,A,A,I0)') &
1001 trim(actual_x_data%memory_parameter%storage_location), &
1002 storage_id, "_", actual_x_data%store_ints%integral_containers_disk(i)%desc, i
1003 CALL compress(actual_x_data%store_ints%integral_containers_disk(i)%filename, .true.)
1004 END DO
1005
1006 actual_x_data%b_first_load_balance_energy = .true.
1007 actual_x_data%b_first_load_balance_forces = .true.
1008
1009 hf_sub_section => section_vals_get_subs_vals(hfx_section, "RI", i_rep_section=irep)
1010 IF (actual_x_data%do_hfx_ri) THEN
1011 cpassert(PRESENT(nelectron_total))
1012 ALLOCATE (actual_x_data%ri_data)
1013 CALL hfx_ri_init_read_input_from_hfx(actual_x_data%ri_data, actual_x_data, hfx_section, &
1014 hf_sub_section, qs_kind_set, &
1015 particle_set, atomic_kind_set, dft_control, para_env, irep, &
1016 nelectron_total, orb_basis_type, ri_basis_type)
1017 END IF
1018 END DO
1019 END DO
1020
1021 DO irep = 1, n_rep_hf
1022 actual_x_data => x_data(irep, 1)
1023 CALL hfx_print_info(actual_x_data, hfx_section, irep)
1024 END DO
1025
1026 CALL timestop(handle)
1027
1028 END SUBROUTINE hfx_create
1029
1030! **************************************************************************************************
1031!> \brief Read RI input and initialize RI data for use within Hartree-Fock
1032!> \param ri_data ...
1033!> \param x_data ...
1034!> \param hfx_section ...
1035!> \param ri_section ...
1036!> \param qs_kind_set ...
1037!> \param particle_set ...
1038!> \param atomic_kind_set ...
1039!> \param dft_control ...
1040!> \param para_env ...
1041!> \param irep ...
1042!> \param nelectron_total ...
1043!> \param orb_basis_type ...
1044!> \param ri_basis_type ...
1045! **************************************************************************************************
1046 SUBROUTINE hfx_ri_init_read_input_from_hfx(ri_data, x_data, hfx_section, ri_section, qs_kind_set, &
1047 particle_set, atomic_kind_set, dft_control, para_env, irep, &
1048 nelectron_total, orb_basis_type, ri_basis_type)
1049 TYPE(hfx_ri_type), INTENT(INOUT) :: ri_data
1050 TYPE(hfx_type), INTENT(INOUT) :: x_data
1051 TYPE(section_vals_type), POINTER :: hfx_section, ri_section
1052 TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
1053 TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
1054 TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
1055 TYPE(dft_control_type), POINTER :: dft_control
1056 TYPE(mp_para_env_type) :: para_env
1057 INTEGER, INTENT(IN) :: irep, nelectron_total
1058 CHARACTER(LEN=*) :: orb_basis_type, ri_basis_type
1059
1060 CHARACTER(LEN=*), PARAMETER :: routinen = 'hfx_ri_init_read_input_from_hfx'
1061
1062 CHARACTER(LEN=512) :: error_msg
1063 CHARACTER(LEN=default_path_length) :: char_val, t_c_filename
1064 INTEGER :: handle, unit_nr, unit_nr_dbcsr
1065 TYPE(cp_logger_type), POINTER :: logger
1066 TYPE(section_vals_type), POINTER :: hf_sub_section
1067
1068 CALL timeset(routinen, handle)
1069
1070 NULLIFY (hf_sub_section)
1071
1072 associate(hfx_pot => ri_data%hfx_pot)
1073 hfx_pot%potential_type = x_data%potential_parameter%potential_type
1074 hfx_pot%omega = x_data%potential_parameter%omega
1075 hfx_pot%cutoff_radius = x_data%potential_parameter%cutoff_radius
1076 hfx_pot%scale_coulomb = x_data%potential_parameter%scale_coulomb
1077 hfx_pot%scale_longrange = x_data%potential_parameter%scale_longrange
1078 END associate
1079 ri_data%ri_section => ri_section
1080 ri_data%hfx_section => hfx_section
1081 ri_data%eps_schwarz = x_data%screening_parameter%eps_schwarz
1082 ri_data%eps_schwarz_forces = x_data%screening_parameter%eps_schwarz_forces
1083
1084 logger => cp_get_default_logger()
1085 unit_nr_dbcsr = cp_print_key_unit_nr(logger, ri_data%ri_section, "PRINT%RI_INFO", &
1086 extension=".dbcsrLog")
1087
1088 unit_nr = cp_print_key_unit_nr(logger, ri_data%hfx_section, "HF_INFO", &
1089 extension=".scfLog")
1090
1091 hf_sub_section => section_vals_get_subs_vals(hfx_section, "INTERACTION_POTENTIAL", i_rep_section=irep)
1092 CALL section_vals_val_get(hf_sub_section, "T_C_G_DATA", c_val=char_val)
1093 CALL compress(char_val, .true.)
1094
1095 IF (.NOT. file_exists(char_val)) THEN
1096 WRITE (error_msg, '(A,A,A)') "File not found. Please check T_C_G_DATA "// &
1097 "in the INTERACTION_POTENTIAL section"
1098 cpabort(error_msg)
1099 ELSE
1100 t_c_filename = char_val
1101 END IF
1102
1103 CALL hfx_ri_init_read_input(ri_data, ri_section, qs_kind_set, particle_set, atomic_kind_set, &
1104 orb_basis_type, ri_basis_type, para_env, unit_nr, unit_nr_dbcsr, &
1105 nelectron_total, t_c_filename=t_c_filename)
1106
1107 IF (dft_control%smear .AND. ri_data%flavor == ri_mo) THEN
1108 cpabort("RI_FLAVOR MO is not consistent with smearing. Please use RI_FLAVOR RHO.")
1109 END IF
1110
1111 CALL timestop(handle)
1112
1113 END SUBROUTINE hfx_ri_init_read_input_from_hfx
1114
1115! **************************************************************************************************
1116!> \brief General routine for reading input of RI section and initializing RI data
1117!> \param ri_data ...
1118!> \param ri_section ...
1119!> \param qs_kind_set ...
1120!> \param particle_set ...
1121!> \param atomic_kind_set ...
1122!> \param orb_basis_type ...
1123!> \param ri_basis_type ...
1124!> \param para_env ...
1125!> \param unit_nr unit number of general output
1126!> \param unit_nr_dbcsr unit number for logging DBCSR tensor operations
1127!> \param nelectron_total ...
1128!> \param t_c_filename ...
1129! **************************************************************************************************
1130 SUBROUTINE hfx_ri_init_read_input(ri_data, ri_section, qs_kind_set, &
1131 particle_set, atomic_kind_set, orb_basis_type, ri_basis_type, para_env, &
1132 unit_nr, unit_nr_dbcsr, nelectron_total, t_c_filename)
1133 TYPE(hfx_ri_type), INTENT(INOUT) :: ri_data
1134 TYPE(section_vals_type), POINTER :: ri_section
1135 TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
1136 TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
1137 TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
1138 CHARACTER(LEN=*), INTENT(IN) :: orb_basis_type, ri_basis_type
1139 TYPE(mp_para_env_type) :: para_env
1140 INTEGER, INTENT(IN) :: unit_nr, unit_nr_dbcsr, nelectron_total
1141 CHARACTER(len=*), INTENT(IN), OPTIONAL :: t_c_filename
1142
1143 CHARACTER(LEN=*), PARAMETER :: routinen = 'hfx_ri_init_read_input'
1144
1145 INTEGER :: handle
1146 LOGICAL :: explicit
1147 REAL(dp) :: eps_storage_scaling
1148
1149 CALL timeset(routinen, handle)
1150
1151 CALL section_vals_val_get(ri_section, "EPS_FILTER", r_val=ri_data%filter_eps)
1152 CALL section_vals_val_get(ri_section, "EPS_FILTER_2C", r_val=ri_data%filter_eps_2c)
1153 CALL section_vals_val_get(ri_section, "EPS_STORAGE_SCALING", r_val=eps_storage_scaling)
1154 ri_data%filter_eps_storage = ri_data%filter_eps*eps_storage_scaling
1155 CALL section_vals_val_get(ri_section, "EPS_FILTER_MO", r_val=ri_data%filter_eps_mo)
1156
1157 associate(ri_metric => ri_data%ri_metric, hfx_pot => ri_data%hfx_pot)
1158 CALL section_vals_val_get(ri_section, "RI_METRIC", i_val=ri_metric%potential_type, explicit=explicit)
1159 IF (.NOT. explicit .OR. ri_metric%potential_type == 0) THEN
1160 ri_metric%potential_type = hfx_pot%potential_type
1161 END IF
1162
1163 CALL section_vals_val_get(ri_section, "OMEGA", r_val=ri_metric%omega, explicit=explicit)
1164 IF (.NOT. explicit) THEN
1165 ri_metric%omega = hfx_pot%omega
1166 END IF
1167
1168 CALL section_vals_val_get(ri_section, "CUTOFF_RADIUS", r_val=ri_metric%cutoff_radius, explicit=explicit)
1169 IF (.NOT. explicit) THEN
1170 ri_metric%cutoff_radius = hfx_pot%cutoff_radius
1171 END IF
1172
1173 CALL section_vals_val_get(ri_section, "SCALE_COULOMB", r_val=ri_metric%scale_coulomb, explicit=explicit)
1174 IF (.NOT. explicit) THEN
1175 ri_metric%scale_coulomb = hfx_pot%scale_coulomb
1176 END IF
1177
1178 CALL section_vals_val_get(ri_section, "SCALE_LONGRANGE", r_val=ri_metric%scale_longrange, explicit=explicit)
1179 IF (.NOT. explicit) THEN
1180 ri_metric%scale_longrange = hfx_pot%scale_longrange
1181 END IF
1182
1183 IF (ri_metric%potential_type == do_potential_short) &
1184 CALL erfc_cutoff(ri_data%eps_schwarz, ri_metric%omega, ri_metric%cutoff_radius)
1185 IF (ri_metric%potential_type == do_potential_id) ri_metric%cutoff_radius = 0.0_dp
1186 END associate
1187
1188 CALL section_vals_val_get(ri_section, "2C_MATRIX_FUNCTIONS", i_val=ri_data%t2c_method)
1189 CALL section_vals_val_get(ri_section, "EPS_EIGVAL", r_val=ri_data%eps_eigval)
1190 CALL section_vals_val_get(ri_section, "CHECK_2C_MATRIX", l_val=ri_data%check_2c_inv)
1191 CALL section_vals_val_get(ri_section, "CALC_COND_NUM", l_val=ri_data%calc_condnum)
1192 CALL section_vals_val_get(ri_section, "SQRT_ORDER", i_val=ri_data%t2c_sqrt_order)
1193 CALL section_vals_val_get(ri_section, "EPS_LANCZOS", r_val=ri_data%eps_lanczos)
1194 CALL section_vals_val_get(ri_section, "MAX_ITER_LANCZOS", i_val=ri_data%max_iter_lanczos)
1195 CALL section_vals_val_get(ri_section, "RI_FLAVOR", i_val=ri_data%flavor)
1196 CALL section_vals_val_get(ri_section, "EPS_PGF_ORB", r_val=ri_data%eps_pgf_orb)
1197 CALL section_vals_val_get(ri_section, "MIN_BLOCK_SIZE", i_val=ri_data%min_bsize)
1198 CALL section_vals_val_get(ri_section, "MAX_BLOCK_SIZE_MO", i_val=ri_data%max_bsize_MO)
1199 CALL section_vals_val_get(ri_section, "MEMORY_CUT", i_val=ri_data%n_mem_input)
1200 CALL section_vals_val_get(ri_section, "FLAVOR_SWITCH_MEMORY_CUT", i_val=ri_data%n_mem_flavor_switch)
1201
1202 ri_data%orb_basis_type = orb_basis_type
1203 ri_data%ri_basis_type = ri_basis_type
1204 ri_data%nelectron_total = nelectron_total
1205 ri_data%input_flavor = ri_data%flavor
1206
1207 IF (PRESENT(t_c_filename)) THEN
1208 ri_data%ri_metric%filename = t_c_filename
1209 ri_data%hfx_pot%filename = t_c_filename
1210 END IF
1211
1212 ri_data%unit_nr_dbcsr = unit_nr_dbcsr
1213 ri_data%unit_nr = unit_nr
1214 ri_data%dbcsr_nflop = 0
1215 ri_data%dbcsr_time = 0.0_dp
1216
1217 CALL hfx_ri_init(ri_data, qs_kind_set, particle_set, atomic_kind_set, para_env)
1218
1219 CALL timestop(handle)
1220
1221 END SUBROUTINE hfx_ri_init_read_input
1222
1223! **************************************************************************************************
1224!> \brief ...
1225!> \param ri_data ...
1226!> \param qs_kind_set ...
1227!> \param particle_set ...
1228!> \param atomic_kind_set ...
1229!> \param para_env ...
1230! **************************************************************************************************
1231 SUBROUTINE hfx_ri_init(ri_data, qs_kind_set, particle_set, atomic_kind_set, para_env)
1232 TYPE(hfx_ri_type), INTENT(INOUT) :: ri_data
1233 TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
1234 TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
1235 TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
1236 TYPE(mp_para_env_type) :: para_env
1237
1238 CHARACTER(LEN=*), PARAMETER :: routinen = 'hfx_ri_init'
1239
1240 INTEGER :: handle, i_mem, j_mem, mo_dim, natom, &
1241 nkind, nproc
1242 INTEGER, ALLOCATABLE, DIMENSION(:) :: bsizes_ao_store, bsizes_ri_store, dist1, &
1243 dist2, dist3, dist_ao_1, dist_ao_2, &
1244 dist_ri
1245 INTEGER, DIMENSION(2) :: pdims_2d
1246 INTEGER, DIMENSION(3) :: pdims
1247 LOGICAL :: same_op
1248 TYPE(distribution_3d_type) :: dist_3d
1249 TYPE(gto_basis_set_p_type), ALLOCATABLE, &
1250 DIMENSION(:) :: basis_set_ao, basis_set_ri
1251 TYPE(mp_cart_type) :: mp_comm_3d
1252
1253 CALL cite_reference(bussy2023)
1254
1255 CALL timeset(routinen, handle)
1256
1257 ! initialize libint
1258 CALL cp_libint_static_init()
1259
1260 natom = SIZE(particle_set)
1261 nkind = SIZE(qs_kind_set, 1)
1262 nproc = para_env%num_pe
1263
1264 associate(ri_metric => ri_data%ri_metric, hfx_pot => ri_data%hfx_pot)
1265 IF (ri_metric%potential_type == do_potential_short) THEN
1266 CALL erfc_cutoff(ri_data%eps_schwarz, ri_metric%omega, ri_metric%cutoff_radius)
1267 END IF
1268
1269 IF (hfx_pot%potential_type == do_potential_short) THEN
1270 ! need a more accurate threshold for determining 2-center integral operator range
1271 ! because stability of matrix inversion/sqrt is sensitive to this
1272 CALL erfc_cutoff(ri_data%filter_eps_2c, hfx_pot%omega, hfx_pot%cutoff_radius)
1273 END IF
1274 ! determine whether RI metric is same operator as used in HFX
1275 same_op = compare_potential_types(ri_metric, hfx_pot)
1276 END associate
1277
1278 ri_data%same_op = same_op
1279
1280 pdims = 0
1281 CALL mp_comm_3d%create(para_env, 3, pdims)
1282
1283 ALLOCATE (ri_data%bsizes_RI(natom))
1284 ALLOCATE (ri_data%bsizes_AO(natom))
1285 ALLOCATE (basis_set_ri(nkind), basis_set_ao(nkind))
1286 CALL basis_set_list_setup(basis_set_ri, ri_data%ri_basis_type, qs_kind_set)
1287 CALL get_particle_set(particle_set, qs_kind_set, nsgf=ri_data%bsizes_RI, basis=basis_set_ri)
1288 CALL basis_set_list_setup(basis_set_ao, ri_data%orb_basis_type, qs_kind_set)
1289 CALL get_particle_set(particle_set, qs_kind_set, nsgf=ri_data%bsizes_AO, basis=basis_set_ao)
1290
1291 ALLOCATE (dist_ri(natom))
1292 ALLOCATE (dist_ao_1(natom))
1293 ALLOCATE (dist_ao_2(natom))
1294 CALL dbt_default_distvec(natom, pdims(1), ri_data%bsizes_RI, dist_ri)
1295 CALL dbt_default_distvec(natom, pdims(2), ri_data%bsizes_AO, dist_ao_1)
1296 CALL dbt_default_distvec(natom, pdims(3), ri_data%bsizes_AO, dist_ao_2)
1297 CALL distribution_3d_create(dist_3d, dist_ri, dist_ao_1, dist_ao_2, nkind, particle_set, &
1298 mp_comm_3d, own_comm=.true.)
1299
1300 ALLOCATE (ri_data%pgrid)
1301 CALL dbt_pgrid_create(para_env, pdims, ri_data%pgrid)
1302
1303 ALLOCATE (ri_data%pgrid_2d)
1304 pdims_2d = 0
1305 CALL dbt_pgrid_create(para_env, pdims_2d, ri_data%pgrid_2d)
1306
1307 ri_data%dist_3d = dist_3d
1308
1309 CALL dbt_distribution_new(ri_data%dist, ri_data%pgrid, &
1310 dist_ri, dist_ao_1, dist_ao_2)
1311
1312 DEALLOCATE (dist_ao_1, dist_ao_2, dist_ri)
1313
1314 ri_data%num_pe = para_env%num_pe
1315
1316 ! initialize tensors expressed in basis representation
1317 CALL pgf_block_sizes(atomic_kind_set, basis_set_ao, ri_data%min_bsize, ri_data%bsizes_AO_split)
1318 CALL pgf_block_sizes(atomic_kind_set, basis_set_ri, ri_data%min_bsize, ri_data%bsizes_RI_split)
1319
1320 CALL pgf_block_sizes(atomic_kind_set, basis_set_ao, 1, bsizes_ao_store)
1321 CALL pgf_block_sizes(atomic_kind_set, basis_set_ri, 1, bsizes_ri_store)
1322
1323 CALL split_block_sizes([sum(ri_data%bsizes_AO)], ri_data%bsizes_AO_fit, default_block_size)
1324 CALL split_block_sizes([sum(ri_data%bsizes_RI)], ri_data%bsizes_RI_fit, default_block_size)
1325
1326 IF (ri_data%flavor == ri_pmat) THEN
1327
1328 !2 batching loops in RHO flavor SCF calculations => need to take the square root of MEMORY_CUT
1329 ri_data%n_mem = ri_data%n_mem_input
1330 ri_data%n_mem_RI = ri_data%n_mem_input
1331
1332 CALL create_tensor_batches(ri_data%bsizes_AO_split, ri_data%n_mem, ri_data%starts_array_mem, &
1333 ri_data%ends_array_mem, ri_data%starts_array_mem_block, &
1334 ri_data%ends_array_mem_block)
1335
1336 CALL create_tensor_batches(ri_data%bsizes_RI_split, ri_data%n_mem_RI, &
1337 ri_data%starts_array_RI_mem, ri_data%ends_array_RI_mem, &
1338 ri_data%starts_array_RI_mem_block, ri_data%ends_array_RI_mem_block)
1339
1340 ALLOCATE (ri_data%pgrid_1)
1341 ALLOCATE (ri_data%pgrid_2)
1342 pdims = 0
1343
1344 CALL dbt_mp_dims_create(nproc, pdims, [SIZE(ri_data%bsizes_AO_split), SIZE(ri_data%bsizes_RI_split), &
1345 SIZE(ri_data%bsizes_AO_split)])
1346
1347 CALL dbt_pgrid_create(para_env, pdims, ri_data%pgrid_1)
1348
1349 pdims = pdims([2, 1, 3])
1350 CALL dbt_pgrid_create(para_env, pdims, ri_data%pgrid_2)
1351
1352 ALLOCATE (ri_data%t_3c_int_ctr_1(1, 1))
1353 CALL create_3c_tensor(ri_data%t_3c_int_ctr_1(1, 1), dist1, dist2, dist3, &
1354 ri_data%pgrid_1, ri_data%bsizes_AO_split, ri_data%bsizes_RI_split, &
1355 ri_data%bsizes_AO_split, [1, 2], [3], name="(AO RI | AO)")
1356 DEALLOCATE (dist1, dist2, dist3)
1357
1358 ALLOCATE (ri_data%blk_indices(ri_data%n_mem, ri_data%n_mem_RI))
1359 ALLOCATE (ri_data%store_3c(ri_data%n_mem, ri_data%n_mem_RI))
1360 DO i_mem = 1, ri_data%n_mem
1361 DO j_mem = 1, ri_data%n_mem_RI
1362 CALL alloc_containers(ri_data%store_3c(i_mem, j_mem), 1)
1363 END DO
1364 END DO
1365
1366 ALLOCATE (ri_data%t_3c_int_ctr_2(1, 1))
1367 CALL create_3c_tensor(ri_data%t_3c_int_ctr_2(1, 1), dist1, dist2, dist3, &
1368 ri_data%pgrid_1, ri_data%bsizes_AO_split, ri_data%bsizes_RI_split, &
1369 ri_data%bsizes_AO_split, [1, 2], [3], name="(AO RI | AO)")
1370 DEALLOCATE (dist1, dist2, dist3)
1371
1372 ALLOCATE (ri_data%t_3c_int_ctr_3(1, 1))
1373 CALL create_3c_tensor(ri_data%t_3c_int_ctr_3(1, 1), dist1, dist2, dist3, &
1374 ri_data%pgrid_2, ri_data%bsizes_RI_split, ri_data%bsizes_AO_split, &
1375 ri_data%bsizes_AO_split, [1], [2, 3], name="(RI | AO AO)")
1376 DEALLOCATE (dist1, dist2, dist3)
1377
1378 ALLOCATE (ri_data%t_2c_int(1, 1))
1379 CALL create_2c_tensor(ri_data%t_2c_int(1, 1), dist1, dist2, ri_data%pgrid_2d, &
1380 ri_data%bsizes_RI_split, ri_data%bsizes_RI_split, &
1381 name="(RI | RI)")
1382 DEALLOCATE (dist1, dist2)
1383
1384 !We store previous Pmat and KS mat, so that we can work with Delta P and gain sprasity as we go
1385 ALLOCATE (ri_data%rho_ao_t(2, 1))
1386 CALL create_2c_tensor(ri_data%rho_ao_t(1, 1), dist1, dist2, ri_data%pgrid_2d, &
1387 ri_data%bsizes_AO_split, ri_data%bsizes_AO_split, &
1388 name="(AO | AO)")
1389 DEALLOCATE (dist1, dist2)
1390 CALL dbt_create(ri_data%rho_ao_t(1, 1), ri_data%rho_ao_t(2, 1))
1391
1392 ALLOCATE (ri_data%ks_t(2, 1))
1393 CALL create_2c_tensor(ri_data%ks_t(1, 1), dist1, dist2, ri_data%pgrid_2d, &
1394 ri_data%bsizes_AO_split, ri_data%bsizes_AO_split, &
1395 name="(AO | AO)")
1396 DEALLOCATE (dist1, dist2)
1397 CALL dbt_create(ri_data%ks_t(1, 1), ri_data%ks_t(2, 1))
1398
1399 ELSEIF (ri_data%flavor == ri_mo) THEN
1400 ALLOCATE (ri_data%t_2c_int(2, 1))
1401
1402 CALL create_2c_tensor(ri_data%t_2c_int(1, 1), dist1, dist2, ri_data%pgrid_2d, &
1403 ri_data%bsizes_RI_fit, ri_data%bsizes_RI_fit, &
1404 name="(RI | RI)")
1405 CALL dbt_create(ri_data%t_2c_int(1, 1), ri_data%t_2c_int(2, 1))
1406
1407 DEALLOCATE (dist1, dist2)
1408
1409 ALLOCATE (ri_data%t_3c_int_ctr_1(1, 1))
1410
1411 ALLOCATE (ri_data%pgrid_1)
1412 ALLOCATE (ri_data%pgrid_2)
1413 pdims = 0
1414
1415 ri_data%n_mem = ri_data%n_mem_input**2
1416 IF (ri_data%n_mem > ri_data%nelectron_total/2) ri_data%n_mem = max(ri_data%nelectron_total/2, 1)
1417 ! Size of dimension corresponding to MOs is nelectron/2 and divided by the memory factor
1418 ! we are using ceiling of that division to make sure that no MO dimension (after memory cut)
1419 ! is larger than this (it is however not a problem for load balancing if actual MO dimension
1420 ! is slightly smaller)
1421 mo_dim = max((ri_data%nelectron_total/2 - 1)/ri_data%n_mem + 1, 1)
1422 mo_dim = (mo_dim - 1)/ri_data%max_bsize_MO + 1
1423
1424 pdims = 0
1425 CALL dbt_mp_dims_create(nproc, pdims, [SIZE(ri_data%bsizes_AO_split), SIZE(ri_data%bsizes_RI_split), mo_dim])
1426
1427 CALL dbt_pgrid_create(para_env, pdims, ri_data%pgrid_1)
1428
1429 pdims = pdims([3, 2, 1])
1430 CALL dbt_pgrid_create(para_env, pdims, ri_data%pgrid_2)
1431
1432 CALL create_3c_tensor(ri_data%t_3c_int_ctr_1(1, 1), dist1, dist2, dist3, &
1433 ri_data%pgrid_1, ri_data%bsizes_AO_split, ri_data%bsizes_RI_split, ri_data%bsizes_AO_split, &
1434 [1, 2], [3], name="(AO RI | AO)")
1435 DEALLOCATE (dist1, dist2, dist3)
1436
1437 ALLOCATE (ri_data%t_3c_int_ctr_2(1, 1))
1438 CALL create_3c_tensor(ri_data%t_3c_int_ctr_2(1, 1), dist1, dist2, dist3, &
1439 ri_data%pgrid_2, ri_data%bsizes_AO_split, ri_data%bsizes_RI_split, ri_data%bsizes_AO_split, &
1440 [1], [2, 3], name="(AO | RI AO)")
1441 DEALLOCATE (dist1, dist2, dist3)
1442
1443 END IF
1444
1445 !For forces
1446 ALLOCATE (ri_data%t_2c_inv(1, 1))
1447 CALL create_2c_tensor(ri_data%t_2c_inv(1, 1), dist1, dist2, ri_data%pgrid_2d, &
1448 ri_data%bsizes_RI_split, ri_data%bsizes_RI_split, &
1449 name="(RI | RI)")
1450 DEALLOCATE (dist1, dist2)
1451
1452 ALLOCATE (ri_data%t_2c_pot(1, 1))
1453 CALL create_2c_tensor(ri_data%t_2c_pot(1, 1), dist1, dist2, ri_data%pgrid_2d, &
1454 ri_data%bsizes_RI_split, ri_data%bsizes_RI_split, &
1455 name="(RI | RI)")
1456 DEALLOCATE (dist1, dist2)
1457
1458 CALL timestop(handle)
1459
1460 END SUBROUTINE hfx_ri_init
1461
1462! **************************************************************************************************
1463!> \brief ...
1464!> \param ri_data ...
1465! **************************************************************************************************
1466 SUBROUTINE hfx_ri_write_stats(ri_data)
1467 TYPE(hfx_ri_type), INTENT(IN) :: ri_data
1468
1469 REAL(dp) :: my_flop_rate
1470
1471 associate(unit_nr => ri_data%unit_nr, dbcsr_nflop => ri_data%dbcsr_nflop, &
1472 dbcsr_time => ri_data%dbcsr_time, num_pe => ri_data%num_pe)
1473 my_flop_rate = real(dbcsr_nflop, dp)/(1.0e09_dp*ri_data%dbcsr_time)
1474 IF (unit_nr > 0) WRITE (unit=unit_nr, fmt="(/T2,A,T73,ES8.2)") &
1475 "RI-HFX PERFORMANCE| DBT total number of flops:", real(dbcsr_nflop*num_pe, dp)
1476 IF (unit_nr > 0) WRITE (unit=unit_nr, fmt="(T2,A,T66,F15.2)") &
1477 "RI-HFX PERFORMANCE| DBT total execution time:", dbcsr_time
1478 IF (unit_nr > 0) WRITE (unit=unit_nr, fmt="(T2,A,T66,F15.2)") &
1479 "RI-HFX PERFORMANCE| DBT flop rate (Gflops / MPI rank):", my_flop_rate
1480 END associate
1481 END SUBROUTINE hfx_ri_write_stats
1482
1483! **************************************************************************************************
1484!> \brief ...
1485!> \param ri_data ...
1486!> \param write_stats ...
1487! **************************************************************************************************
1488 SUBROUTINE hfx_ri_release(ri_data, write_stats)
1489 TYPE(hfx_ri_type), INTENT(INOUT) :: ri_data
1490 LOGICAL, OPTIONAL :: write_stats
1491
1492 CHARACTER(LEN=*), PARAMETER :: routinen = 'hfx_ri_release'
1493
1494 INTEGER :: handle, i, i_mem, ispin, j, j_mem, unused
1495 LOGICAL :: my_write_stats
1496
1497 CALL timeset(routinen, handle)
1498
1499 ! cleanup libint
1500 CALL cp_libint_static_cleanup()
1501
1502 my_write_stats = .true.
1503 IF (PRESENT(write_stats)) my_write_stats = write_stats
1504 IF (my_write_stats) CALL hfx_ri_write_stats(ri_data)
1505
1506 IF (ASSOCIATED(ri_data%pgrid)) THEN
1507 CALL dbt_pgrid_destroy(ri_data%pgrid)
1508 DEALLOCATE (ri_data%pgrid)
1509 END IF
1510 IF (ASSOCIATED(ri_data%pgrid_1)) THEN
1511 CALL dbt_pgrid_destroy(ri_data%pgrid_1)
1512 DEALLOCATE (ri_data%pgrid_1)
1513 END IF
1514 IF (ASSOCIATED(ri_data%pgrid_2)) THEN
1515 CALL dbt_pgrid_destroy(ri_data%pgrid_2)
1516 DEALLOCATE (ri_data%pgrid_2)
1517 END IF
1518 IF (ASSOCIATED(ri_data%pgrid_2d)) THEN
1519 CALL dbt_pgrid_destroy(ri_data%pgrid_2d)
1520 DEALLOCATE (ri_data%pgrid_2d)
1521 END IF
1522
1523 CALL distribution_3d_destroy(ri_data%dist_3d)
1524 CALL dbt_distribution_destroy(ri_data%dist)
1525
1526 DEALLOCATE (ri_data%bsizes_RI)
1527 DEALLOCATE (ri_data%bsizes_AO)
1528 DEALLOCATE (ri_data%bsizes_AO_split)
1529 DEALLOCATE (ri_data%bsizes_RI_split)
1530 DEALLOCATE (ri_data%bsizes_AO_fit)
1531 DEALLOCATE (ri_data%bsizes_RI_fit)
1532
1533 IF (ri_data%flavor == ri_pmat) THEN
1534 DO i_mem = 1, ri_data%n_mem
1535 DO j_mem = 1, ri_data%n_mem_RI
1536 CALL dealloc_containers(ri_data%store_3c(i_mem, j_mem), unused)
1537 END DO
1538 END DO
1539
1540 DO j = 1, SIZE(ri_data%t_3c_int_ctr_1, 2)
1541 DO i = 1, SIZE(ri_data%t_3c_int_ctr_1, 1)
1542 CALL dbt_destroy(ri_data%t_3c_int_ctr_1(i, j))
1543 END DO
1544 END DO
1545 DEALLOCATE (ri_data%t_3c_int_ctr_1)
1546
1547 DO j = 1, SIZE(ri_data%t_3c_int_ctr_2, 2)
1548 DO i = 1, SIZE(ri_data%t_3c_int_ctr_2, 1)
1549 CALL dbt_destroy(ri_data%t_3c_int_ctr_2(i, j))
1550 END DO
1551 END DO
1552 DEALLOCATE (ri_data%t_3c_int_ctr_2)
1553
1554 DO j = 1, SIZE(ri_data%t_3c_int_ctr_3, 2)
1555 DO i = 1, SIZE(ri_data%t_3c_int_ctr_3, 1)
1556 CALL dbt_destroy(ri_data%t_3c_int_ctr_3(i, j))
1557 END DO
1558 END DO
1559 DEALLOCATE (ri_data%t_3c_int_ctr_3)
1560
1561 DO j = 1, SIZE(ri_data%t_2c_int, 2)
1562 DO i = 1, SIZE(ri_data%t_2c_int, 1)
1563 CALL dbt_destroy(ri_data%t_2c_int(i, j))
1564 END DO
1565 END DO
1566 DEALLOCATE (ri_data%t_2c_int)
1567
1568 DO j = 1, SIZE(ri_data%rho_ao_t, 2)
1569 DO i = 1, SIZE(ri_data%rho_ao_t, 1)
1570 CALL dbt_destroy(ri_data%rho_ao_t(i, j))
1571 END DO
1572 END DO
1573 DEALLOCATE (ri_data%rho_ao_t)
1574
1575 DO j = 1, SIZE(ri_data%ks_t, 2)
1576 DO i = 1, SIZE(ri_data%ks_t, 1)
1577 CALL dbt_destroy(ri_data%ks_t(i, j))
1578 END DO
1579 END DO
1580 DEALLOCATE (ri_data%ks_t)
1581
1582 DEALLOCATE (ri_data%starts_array_mem_block, ri_data%ends_array_mem_block, &
1583 ri_data%starts_array_mem, ri_data%ends_array_mem)
1584 DEALLOCATE (ri_data%starts_array_RI_mem_block, ri_data%ends_array_RI_mem_block, &
1585 ri_data%starts_array_RI_mem, ri_data%ends_array_RI_mem)
1586
1587 DEALLOCATE (ri_data%blk_indices)
1588 DEALLOCATE (ri_data%store_3c)
1589 ELSEIF (ri_data%flavor == ri_mo) THEN
1590 CALL dbt_destroy(ri_data%t_3c_int_ctr_1(1, 1))
1591 CALL dbt_destroy(ri_data%t_3c_int_ctr_2(1, 1))
1592 DEALLOCATE (ri_data%t_3c_int_ctr_1)
1593 DEALLOCATE (ri_data%t_3c_int_ctr_2)
1594
1595 DO ispin = 1, SIZE(ri_data%t_3c_int_mo, 1)
1596 CALL dbt_destroy(ri_data%t_3c_int_mo(ispin, 1, 1))
1597 CALL dbt_destroy(ri_data%t_3c_ctr_RI(ispin, 1, 1))
1598 CALL dbt_destroy(ri_data%t_3c_ctr_KS(ispin, 1, 1))
1599 CALL dbt_destroy(ri_data%t_3c_ctr_KS_copy(ispin, 1, 1))
1600 END DO
1601 DO ispin = 1, 2
1602 CALL dbt_destroy(ri_data%t_2c_int(ispin, 1))
1603 END DO
1604 DEALLOCATE (ri_data%t_2c_int)
1605 DEALLOCATE (ri_data%t_3c_int_mo)
1606 DEALLOCATE (ri_data%t_3c_ctr_RI)
1607 DEALLOCATE (ri_data%t_3c_ctr_KS)
1608 DEALLOCATE (ri_data%t_3c_ctr_KS_copy)
1609 END IF
1610
1611 DO j = 1, SIZE(ri_data%t_2c_inv, 2)
1612 DO i = 1, SIZE(ri_data%t_2c_inv, 1)
1613 CALL dbt_destroy(ri_data%t_2c_inv(i, j))
1614 END DO
1615 END DO
1616 DEALLOCATE (ri_data%t_2c_inv)
1617
1618 DO j = 1, SIZE(ri_data%t_2c_pot, 2)
1619 DO i = 1, SIZE(ri_data%t_2c_pot, 1)
1620 CALL dbt_destroy(ri_data%t_2c_pot(i, j))
1621 END DO
1622 END DO
1623 DEALLOCATE (ri_data%t_2c_pot)
1624
1625 IF (ALLOCATED(ri_data%kp_mat_2c_pot)) THEN
1626 DO j = 1, SIZE(ri_data%kp_mat_2c_pot, 2)
1627 DO i = 1, SIZE(ri_data%kp_mat_2c_pot, 1)
1628 CALL dbcsr_release(ri_data%kp_mat_2c_pot(i, j))
1629 END DO
1630 END DO
1631 DEALLOCATE (ri_data%kp_mat_2c_pot)
1632 END IF
1633
1634 IF (ALLOCATED(ri_data%kp_t_3c_int)) THEN
1635 DO i = 1, SIZE(ri_data%kp_t_3c_int)
1636 CALL dbt_destroy(ri_data%kp_t_3c_int(i))
1637 END DO
1638 DEALLOCATE (ri_data%kp_t_3c_int)
1639 END IF
1640
1641 IF (ALLOCATED(ri_data%rho_ao_t)) THEN
1642 DO j = 1, SIZE(ri_data%rho_ao_t, 2)
1643 DO i = 1, SIZE(ri_data%rho_ao_t, 1)
1644 CALL dbt_destroy(ri_data%rho_ao_t(i, j))
1645 END DO
1646 END DO
1647 DEALLOCATE (ri_data%rho_ao_t)
1648 END IF
1649
1650 IF (ALLOCATED(ri_data%ks_t)) THEN
1651 DO j = 1, SIZE(ri_data%ks_t, 2)
1652 DO i = 1, SIZE(ri_data%ks_t, 1)
1653 CALL dbt_destroy(ri_data%ks_t(i, j))
1654 END DO
1655 END DO
1656 DEALLOCATE (ri_data%ks_t)
1657 END IF
1658
1659 IF (ALLOCATED(ri_data%iatom_to_subgroup)) THEN
1660 DO i = 1, SIZE(ri_data%iatom_to_subgroup)
1661 DEALLOCATE (ri_data%iatom_to_subgroup(i)%array)
1662 END DO
1663 DEALLOCATE (ri_data%iatom_to_subgroup)
1664 END IF
1665
1666 CALL timestop(handle)
1667 END SUBROUTINE hfx_ri_release
1668
1669! **************************************************************************************************
1670!> \brief - This routine allocates and initializes the basis_info and basis_parameter types
1671!> \param basis_parameter ...
1672!> \param basis_info ...
1673!> \param qs_kind_set ...
1674!> \param basis_type ...
1675!> \par History
1676!> 07.2011 refactored
1677! **************************************************************************************************
1678 SUBROUTINE hfx_create_basis_types(basis_parameter, basis_info, qs_kind_set, &
1679 basis_type)
1680 TYPE(hfx_basis_type), DIMENSION(:), POINTER :: basis_parameter
1681 TYPE(hfx_basis_info_type) :: basis_info
1682 TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
1683 CHARACTER(LEN=*) :: basis_type
1684
1685 CHARACTER(LEN=*), PARAMETER :: routinen = 'hfx_create_basis_types'
1686
1687 INTEGER :: co_counter, handle, i, ikind, ipgf, iset, j, k, la, max_am_kind, max_coeff, &
1688 max_nsgfl, max_pgf, max_pgf_kind, max_set, nkind, nl_count, nset, nseta, offset_a, &
1689 offset_a1, s_offset_nl_a, sgfa, so_counter
1690 INTEGER, DIMENSION(:), POINTER :: la_max, la_min, npgfa, nshell
1691 INTEGER, DIMENSION(:, :), POINTER :: first_sgfa, nl_a
1692 REAL(dp), DIMENSION(:, :), POINTER :: sphi_a
1693 TYPE(gto_basis_set_type), POINTER :: orb_basis_a
1694
1695 CALL timeset(routinen, handle)
1696
1697 ! BASIS parameter
1698 nkind = SIZE(qs_kind_set, 1)
1699 !
1700 ALLOCATE (basis_parameter(nkind))
1701 max_set = 0
1702 DO ikind = 1, nkind
1703 CALL get_qs_kind(qs_kind_set(ikind), basis_set=orb_basis_a, basis_type=basis_type)
1704 CALL get_qs_kind_set(qs_kind_set, &
1705 maxsgf=basis_info%max_sgf, &
1706 maxnset=basis_info%max_set, &
1707 maxlgto=basis_info%max_am, &
1708 basis_type=basis_type)
1709 IF (basis_info%max_set < max_set) cpabort("UNEXPECTED MAX_SET")
1710 max_set = max(max_set, basis_info%max_set)
1711 CALL get_gto_basis_set(gto_basis_set=orb_basis_a, &
1712 lmax=basis_parameter(ikind)%lmax, &
1713 lmin=basis_parameter(ikind)%lmin, &
1714 npgf=basis_parameter(ikind)%npgf, &
1715 nset=basis_parameter(ikind)%nset, &
1716 zet=basis_parameter(ikind)%zet, &
1717 nsgf_set=basis_parameter(ikind)%nsgf, &
1718 first_sgf=basis_parameter(ikind)%first_sgf, &
1719 sphi=basis_parameter(ikind)%sphi, &
1720 nsgf=basis_parameter(ikind)%nsgf_total, &
1721 l=basis_parameter(ikind)%nl, &
1722 nshell=basis_parameter(ikind)%nshell, &
1723 set_radius=basis_parameter(ikind)%set_radius, &
1724 pgf_radius=basis_parameter(ikind)%pgf_radius, &
1725 kind_radius=basis_parameter(ikind)%kind_radius)
1726 END DO
1727 DO ikind = 1, nkind
1728 ALLOCATE (basis_parameter(ikind)%nsgfl(0:basis_info%max_am, max_set))
1729 basis_parameter(ikind)%nsgfl = 0
1730 nset = basis_parameter(ikind)%nset
1731 nshell => basis_parameter(ikind)%nshell
1732 DO iset = 1, nset
1733 DO i = 0, basis_info%max_am
1734 nl_count = 0
1735 DO j = 1, nshell(iset)
1736 IF (basis_parameter(ikind)%nl(j, iset) == i) nl_count = nl_count + 1
1737 END DO
1738 basis_parameter(ikind)%nsgfl(i, iset) = nl_count
1739 END DO
1740 END DO
1741 END DO
1742
1743 max_nsgfl = 0
1744 max_pgf = 0
1745 DO ikind = 1, nkind
1746 max_coeff = 0
1747 max_am_kind = 0
1748 max_pgf_kind = 0
1749 npgfa => basis_parameter(ikind)%npgf
1750 nseta = basis_parameter(ikind)%nset
1751 nl_a => basis_parameter(ikind)%nsgfl
1752 la_max => basis_parameter(ikind)%lmax
1753 la_min => basis_parameter(ikind)%lmin
1754 DO iset = 1, nseta
1755 max_pgf_kind = max(max_pgf_kind, npgfa(iset))
1756 max_pgf = max(max_pgf, npgfa(iset))
1757 DO la = la_min(iset), la_max(iset)
1758 max_nsgfl = max(max_nsgfl, nl_a(la, iset))
1759 max_coeff = max(max_coeff, nso(la)*nl_a(la, iset)*nco(la))
1760 max_am_kind = max(max_am_kind, la)
1761 END DO
1762 END DO
1763 ALLOCATE (basis_parameter(ikind)%sphi_ext(max_coeff, 0:max_am_kind, max_pgf_kind, nseta))
1764 basis_parameter(ikind)%sphi_ext = 0.0_dp
1765 END DO
1766
1767 DO ikind = 1, nkind
1768 sphi_a => basis_parameter(ikind)%sphi
1769 nseta = basis_parameter(ikind)%nset
1770 la_max => basis_parameter(ikind)%lmax
1771 la_min => basis_parameter(ikind)%lmin
1772 npgfa => basis_parameter(ikind)%npgf
1773 first_sgfa => basis_parameter(ikind)%first_sgf
1774 nl_a => basis_parameter(ikind)%nsgfl
1775 DO iset = 1, nseta
1776 sgfa = first_sgfa(1, iset)
1777 DO ipgf = 1, npgfa(iset)
1778 offset_a1 = (ipgf - 1)*ncoset(la_max(iset))
1779 s_offset_nl_a = 0
1780 DO la = la_min(iset), la_max(iset)
1781 offset_a = offset_a1 + ncoset(la - 1)
1782 co_counter = 0
1783 co_counter = co_counter + 1
1784 so_counter = 0
1785 DO k = sgfa + s_offset_nl_a, sgfa + s_offset_nl_a + nso(la)*nl_a(la, iset) - 1
1786 DO i = offset_a + 1, offset_a + nco(la)
1787 so_counter = so_counter + 1
1788 basis_parameter(ikind)%sphi_ext(so_counter, la, ipgf, iset) = sphi_a(i, k)
1789 END DO
1790 END DO
1791 s_offset_nl_a = s_offset_nl_a + nso(la)*(nl_a(la, iset))
1792 END DO
1793 END DO
1794 END DO
1795 END DO
1796
1797 CALL timestop(handle)
1798
1799 END SUBROUTINE hfx_create_basis_types
1800
1801! **************************************************************************************************
1802!> \brief ...
1803!> \param basis_parameter ...
1804! **************************************************************************************************
1805 SUBROUTINE hfx_release_basis_types(basis_parameter)
1806 TYPE(hfx_basis_type), DIMENSION(:), POINTER :: basis_parameter
1807
1808 CHARACTER(LEN=*), PARAMETER :: routinen = 'hfx_release_basis_types'
1809
1810 INTEGER :: handle, i
1811
1812 CALL timeset(routinen, handle)
1813
1814 !! BASIS parameter
1815 DO i = 1, SIZE(basis_parameter)
1816 DEALLOCATE (basis_parameter(i)%nsgfl)
1817 DEALLOCATE (basis_parameter(i)%sphi_ext)
1818 END DO
1819 DEALLOCATE (basis_parameter)
1820 CALL timestop(handle)
1821
1822 END SUBROUTINE hfx_release_basis_types
1823
1824! **************************************************************************************************
1825!> \brief - Parses the memory section
1826!> \param memory_parameter ...
1827!> \param hf_sub_section ...
1828!> \param storage_id ...
1829!> \param i_thread ...
1830!> \param n_threads ...
1831!> \param para_env ...
1832!> \param irep ...
1833!> \param skip_disk ...
1834!> \param skip_in_core_forces ...
1835! **************************************************************************************************
1836 SUBROUTINE parse_memory_section(memory_parameter, hf_sub_section, storage_id, &
1837 i_thread, n_threads, para_env, irep, skip_disk, skip_in_core_forces)
1838 TYPE(hfx_memory_type) :: memory_parameter
1839 TYPE(section_vals_type), POINTER :: hf_sub_section
1840 INTEGER, INTENT(OUT), OPTIONAL :: storage_id
1841 INTEGER, INTENT(IN), OPTIONAL :: i_thread, n_threads
1842 TYPE(mp_para_env_type), OPTIONAL :: para_env
1843 INTEGER, INTENT(IN), OPTIONAL :: irep
1844 LOGICAL, INTENT(IN) :: skip_disk, skip_in_core_forces
1845
1846 CHARACTER(LEN=512) :: error_msg
1847 CHARACTER(LEN=default_path_length) :: char_val, filename, orig_wd
1848 INTEGER :: int_val, stat
1849 LOGICAL :: check, logic_val
1850 REAL(dp) :: real_val
1851
1852 check = (PRESENT(storage_id) .EQV. PRESENT(i_thread)) .AND. &
1853 (PRESENT(storage_id) .EQV. PRESENT(n_threads)) .AND. &
1854 (PRESENT(storage_id) .EQV. PRESENT(para_env)) .AND. &
1855 (PRESENT(storage_id) .EQV. PRESENT(irep))
1856 cpassert(check)
1857
1858 ! Memory Storage
1859 CALL section_vals_val_get(hf_sub_section, "MAX_MEMORY", i_val=int_val)
1860 memory_parameter%max_memory = int_val
1861 memory_parameter%max_compression_counter = int_val*1024_int_8*128_int_8
1862 CALL section_vals_val_get(hf_sub_section, "EPS_STORAGE", r_val=real_val)
1863 memory_parameter%eps_storage_scaling = real_val
1864 IF (int_val == 0) THEN
1865 memory_parameter%do_all_on_the_fly = .true.
1866 ELSE
1867 memory_parameter%do_all_on_the_fly = .false.
1868 END IF
1869 memory_parameter%cache_size = cache_size
1870 memory_parameter%bits_max_val = bits_max_val
1871 memory_parameter%actual_memory_usage = 1
1872 IF (.NOT. skip_in_core_forces) THEN
1873 CALL section_vals_val_get(hf_sub_section, "TREAT_FORCES_IN_CORE", l_val=logic_val)
1874 memory_parameter%treat_forces_in_core = logic_val
1875 END IF
1876
1877 ! ** IF MAX_MEM == 0 overwrite this flag to false
1878 IF (memory_parameter%do_all_on_the_fly) memory_parameter%treat_forces_in_core = .false.
1879
1880 ! Disk Storage
1881 IF (.NOT. skip_disk) THEN
1882 memory_parameter%actual_memory_usage_disk = 1
1883 CALL section_vals_val_get(hf_sub_section, "MAX_DISK_SPACE", i_val=int_val)
1884 memory_parameter%max_compression_counter_disk = int_val*1024_int_8*128_int_8
1885 IF (int_val == 0) THEN
1886 memory_parameter%do_disk_storage = .false.
1887 ELSE
1888 memory_parameter%do_disk_storage = .true.
1889 END IF
1890 CALL section_vals_val_get(hf_sub_section, "STORAGE_LOCATION", c_val=char_val)
1891 CALL compress(char_val, .true.)
1892 !! Add ending / if necessary
1893
1894 IF (scan(char_val, "/", .true.) /= len_trim(char_val)) THEN
1895 WRITE (filename, '(A,A)') trim(char_val), "/"
1896 CALL compress(filename)
1897 ELSE
1898 filename = trim(char_val)
1899 END IF
1900 CALL compress(filename, .true.)
1901
1902 !! quickly check if we can write on storage_location
1903 CALL m_getcwd(orig_wd)
1904 CALL m_chdir(trim(filename), stat)
1905 IF (stat /= 0) THEN
1906 WRITE (error_msg, '(A,A,A)') "Request for disk storage failed due to unknown error while writing to ", &
1907 trim(filename), ". Please check STORAGE_LOCATION"
1908 cpabort(error_msg)
1909 END IF
1910 CALL m_chdir(orig_wd, stat)
1911
1912 memory_parameter%storage_location = filename
1913 CALL compress(memory_parameter%storage_location, .true.)
1914 ELSE
1915 memory_parameter%do_disk_storage = .false.
1916 END IF
1917 IF (PRESENT(storage_id)) THEN
1918 storage_id = (irep - 1)*para_env%num_pe*n_threads + para_env%mepos*n_threads + i_thread - 1
1919 END IF
1920 END SUBROUTINE parse_memory_section
1921
1922! **************************************************************************************************
1923!> \brief - This routine deallocates all data structures
1924!> \param x_data contains all relevant data structures for hfx runs
1925!> \par History
1926!> 09.2007 created [Manuel Guidon]
1927!> \author Manuel Guidon
1928! **************************************************************************************************
1929 SUBROUTINE hfx_release(x_data)
1930 TYPE(hfx_type), DIMENSION(:, :), POINTER :: x_data
1931
1932 INTEGER :: i, i_thread, irep, n_rep_hf, n_threads
1933 TYPE(cp_logger_type), POINTER :: logger
1934 TYPE(hfx_type), POINTER :: actual_x_data
1935
1936!! There might be 2 hf sections
1937
1938 n_rep_hf = x_data(1, 1)%n_rep_hf
1939 n_threads = SIZE(x_data, 2)
1940
1941 IF (x_data(1, 1)%potential_parameter%potential_type == do_potential_truncated .OR. &
1942 x_data(1, 1)%potential_parameter%potential_type == do_potential_mix_cl_trunc) THEN
1943 init_t_c_g0_lmax = -1
1944 CALL free_c0()
1945 END IF
1946 DO i_thread = 1, n_threads
1947 DO irep = 1, n_rep_hf
1948 actual_x_data => x_data(irep, i_thread)
1949 DEALLOCATE (actual_x_data%neighbor_cells)
1950 DEALLOCATE (actual_x_data%distribution_energy)
1951 DEALLOCATE (actual_x_data%distribution_forces)
1952
1953 IF (actual_x_data%load_balance_parameter%blocks_initialized) THEN
1954 DEALLOCATE (actual_x_data%blocks)
1955 IF (i_thread == 1) THEN
1956 DEALLOCATE (actual_x_data%pmax_block)
1957 END IF
1958 END IF
1959
1960 IF (i_thread == 1) THEN
1961 DEALLOCATE (actual_x_data%atomic_pair_list)
1962 DEALLOCATE (actual_x_data%atomic_pair_list_forces)
1963 END IF
1964
1965 IF (actual_x_data%screening_parameter%do_initial_p_screening .OR. &
1966 actual_x_data%screening_parameter%do_p_screening_forces) THEN
1967 IF (i_thread == 1) THEN
1968 DEALLOCATE (actual_x_data%pmax_atom)
1969 DO i = 1, SIZE(actual_x_data%initial_p)
1970 DEALLOCATE (actual_x_data%initial_p(i)%p_kind)
1971 END DO
1972 DEALLOCATE (actual_x_data%initial_p)
1973
1974 DEALLOCATE (actual_x_data%pmax_atom_forces)
1975 DO i = 1, SIZE(actual_x_data%initial_p_forces)
1976 DEALLOCATE (actual_x_data%initial_p_forces(i)%p_kind)
1977 END DO
1978 DEALLOCATE (actual_x_data%initial_p_forces)
1979 END IF
1980 DEALLOCATE (actual_x_data%map_atom_to_kind_atom)
1981 END IF
1982 IF (i_thread == 1) THEN
1983 DEALLOCATE (actual_x_data%is_assoc_atomic_block)
1984 DEALLOCATE (actual_x_data%atomic_block_offset)
1985 DEALLOCATE (actual_x_data%set_offset)
1986 DEALLOCATE (actual_x_data%block_offset)
1987 END IF
1988
1989 !! BASIS parameter
1990 CALL hfx_release_basis_types(actual_x_data%basis_parameter)
1991
1992 !MK Release libint and libderiv data structure
1993 CALL cp_libint_cleanup_eri(actual_x_data%lib)
1994 CALL cp_libint_cleanup_eri1(actual_x_data%lib_deriv)
1995 CALL cp_libint_static_cleanup()
1996
1997 !! Deallocate containers
1998 CALL dealloc_containers(actual_x_data%store_ints, actual_x_data%memory_parameter%actual_memory_usage)
1999 CALL dealloc_containers(actual_x_data%store_forces, actual_x_data%memory_parameter%actual_memory_usage)
2000
2001 !! Deallocate containers
2002 CALL hfx_init_container(actual_x_data%store_ints%maxval_container_disk, &
2003 actual_x_data%memory_parameter%actual_memory_usage_disk, &
2004 .false.)
2005 IF (actual_x_data%memory_parameter%do_disk_storage) THEN
2006 CALL close_file(unit_number=actual_x_data%store_ints%maxval_container_disk%unit, file_status="DELETE")
2007 END IF
2008 DEALLOCATE (actual_x_data%store_ints%maxval_container_disk%first)
2009 DEALLOCATE (actual_x_data%store_ints%maxval_container_disk)
2010
2011 DO i = 1, 64
2012 CALL hfx_init_container(actual_x_data%store_ints%integral_containers_disk(i), &
2013 actual_x_data%memory_parameter%actual_memory_usage_disk, &
2014 .false.)
2015 IF (actual_x_data%memory_parameter%do_disk_storage) THEN
2016 CALL close_file(unit_number=actual_x_data%store_ints%integral_containers_disk(i)%unit, file_status="DELETE")
2017 END IF
2018 DEALLOCATE (actual_x_data%store_ints%integral_containers_disk(i)%first)
2019 END DO
2020 DEALLOCATE (actual_x_data%store_ints%integral_containers_disk)
2021
2022 ! ** screening functions
2023 IF (actual_x_data%screen_funct_is_initialized) THEN
2024 DEALLOCATE (actual_x_data%screen_funct_coeffs_set)
2025 DEALLOCATE (actual_x_data%screen_funct_coeffs_kind)
2026 DEALLOCATE (actual_x_data%pair_dist_radii_pgf)
2027 DEALLOCATE (actual_x_data%screen_funct_coeffs_pgf)
2028 actual_x_data%screen_funct_is_initialized = .false.
2029 END IF
2030
2031 ! ** maps
2032 IF (ASSOCIATED(actual_x_data%map_atoms_to_cpus)) THEN
2033 DO i = 1, SIZE(actual_x_data%map_atoms_to_cpus)
2034 DEALLOCATE (actual_x_data%map_atoms_to_cpus(i)%iatom_list)
2035 DEALLOCATE (actual_x_data%map_atoms_to_cpus(i)%jatom_list)
2036 END DO
2037 DEALLOCATE (actual_x_data%map_atoms_to_cpus)
2038 END IF
2039
2040 IF (actual_x_data%do_hfx_ri) THEN
2041 CALL hfx_ri_release(actual_x_data%ri_data)
2042 IF (ASSOCIATED(actual_x_data%ri_data%ri_section)) THEN
2043 logger => cp_get_default_logger()
2044 CALL cp_print_key_finished_output(actual_x_data%ri_data%unit_nr_dbcsr, logger, actual_x_data%ri_data%ri_section, &
2045 "PRINT%RI_INFO")
2046 END IF
2047 IF (ASSOCIATED(actual_x_data%ri_data%hfx_section)) THEN
2048 logger => cp_get_default_logger()
2049 CALL cp_print_key_finished_output(actual_x_data%ri_data%unit_nr, logger, actual_x_data%ri_data%hfx_section, &
2050 "HF_INFO")
2051 END IF
2052 DEALLOCATE (actual_x_data%ri_data)
2053 END IF
2054 END DO
2055
2056 END DO
2057
2058 DEALLOCATE (x_data)
2059 END SUBROUTINE hfx_release
2060
2061! **************************************************************************************************
2062!> \brief - This routine computes the neighbor cells that are taken into account
2063!> in periodic runs
2064!> \param x_data contains all relevant data structures for hfx runs
2065!> \param pbc_shells number of shells taken into account
2066!> \param cell cell
2067!> \param i_thread current thread ID
2068!> \param nkp_grid ...
2069!> \par History
2070!> 09.2007 created [Manuel Guidon]
2071!> \author Manuel Guidon
2072! **************************************************************************************************
2073 SUBROUTINE hfx_create_neighbor_cells(x_data, pbc_shells, cell, i_thread, nkp_grid)
2074 TYPE(hfx_type), POINTER :: x_data
2075 INTEGER, INTENT(INOUT) :: pbc_shells
2076 TYPE(cell_type), POINTER :: cell
2077 INTEGER, INTENT(IN) :: i_thread
2078 INTEGER, DIMENSION(3), OPTIONAL :: nkp_grid
2079
2080 CHARACTER(LEN=512) :: error_msg
2081 CHARACTER(LEN=64) :: char_nshells
2082 INTEGER :: i, idx, ikind, ipgf, iset, ishell, j, jkind, jpgf, jset, jshell, k, kshell, l, &
2083 m(3), max_shell, nkp(3), nseta, nsetb, perd(3), total_number_of_cells, ub, ub_max
2084 INTEGER, DIMENSION(:), POINTER :: la_max, lb_max, npgfa, npgfb
2085 LOGICAL :: do_kpoints, image_cell_found, &
2086 nothing_more_to_add
2087 REAL(dp) :: cross_product(3), dist_min, distance(14), l_min, normal(3, 6), p(3, 14), &
2088 plane_vector(3, 2), point_in_plane(3), r(3), r1, r_max, r_max_stress, s(3), x, y, z, zeta1
2089 REAL(dp), DIMENSION(:, :), POINTER :: zeta, zetb
2090 TYPE(hfx_cell_type), ALLOCATABLE, DIMENSION(:) :: tmp_neighbor_cells
2091
2092 total_number_of_cells = 0
2093
2094 nkp = 1
2095 IF (PRESENT(nkp_grid)) nkp = nkp_grid
2096 do_kpoints = any(nkp > 1)
2097
2098 ! ** Check some settings
2099 IF (i_thread == 1) THEN
2100 IF (x_data%potential_parameter%potential_type /= do_potential_truncated .AND. &
2101 x_data%potential_parameter%potential_type /= do_potential_short .AND. &
2102 x_data%potential_parameter%potential_type /= do_potential_mix_cl_trunc .AND. &
2103 x_data%potential_parameter%potential_type /= do_potential_id) THEN
2104 CALL cp_warn(__location__, &
2105 "Periodic Hartree Fock calculation requested without use "// &
2106 "of a truncated or shortrange potential. This may lead to unphysical total energies. "// &
2107 "Use a truncated potential to avoid possible problems.")
2108 ELSE IF (x_data%potential_parameter%potential_type /= do_potential_id) THEN
2109 !If k-points, use the Born-von Karman super cell as reference
2110 l_min = min(real(nkp(1), dp)*plane_distance(1, 0, 0, cell), &
2111 REAL(nkp(2), dp)*plane_distance(0, 1, 0, cell), &
2112 REAL(nkp(3), dp)*plane_distance(0, 0, 1, cell))
2113 l_min = 0.5_dp*l_min
2114 IF (x_data%potential_parameter%cutoff_radius >= l_min) THEN
2115 IF (.NOT. do_kpoints) THEN
2116 WRITE (error_msg, "(A,F6.3,A,F6.3,A)") &
2117 "Periodic Hartree Fock calculation requested with the use "// &
2118 "of a truncated or shortrange potential. "// &
2119 "The cutoff radius (", x_data%potential_parameter%cutoff_radius*a_bohr*1e+10_dp, &
2120 " A) is larger than half the minimal cell dimension (", &
2121 l_min*a_bohr*1e+10_dp, " A). This may lead to unphysical "// &
2122 "total energies. Reduce the cutoff radius in order to avoid "// &
2123 "possible problems."
2124 ELSE
2125 WRITE (error_msg, "(A,F6.3,A,F6.3,A)") &
2126 "K-point Hartree-Fock calculation requested with the use of a "// &
2127 "truncated or shortrange potential. The cutoff radius (", &
2128 x_data%potential_parameter%cutoff_radius*a_bohr*1e+10_dp, &
2129 " A) is larger than half the minimal Born-von Karman supercell dimension (", &
2130 l_min*a_bohr*1e+10_dp, " A). This may lead "// &
2131 "to unphysical total energies. Reduce the cutoff radius or increase "// &
2132 "the number of K-points in order to avoid possible problems."
2133 END IF
2134 CALL cp_warn(__location__, error_msg)
2135 END IF
2136 END IF
2137 END IF
2138
2139 SELECT CASE (x_data%potential_parameter%potential_type)
2140 CASE (do_potential_truncated, do_potential_mix_cl_trunc, do_potential_short)
2141 r_max = 0.0_dp
2142 DO ikind = 1, SIZE(x_data%basis_parameter)
2143 la_max => x_data%basis_parameter(ikind)%lmax
2144 zeta => x_data%basis_parameter(ikind)%zet
2145 nseta = x_data%basis_parameter(ikind)%nset
2146 npgfa => x_data%basis_parameter(ikind)%npgf
2147 DO jkind = 1, SIZE(x_data%basis_parameter)
2148 lb_max => x_data%basis_parameter(jkind)%lmax
2149 zetb => x_data%basis_parameter(jkind)%zet
2150 nsetb = x_data%basis_parameter(jkind)%nset
2151 npgfb => x_data%basis_parameter(jkind)%npgf
2152 DO iset = 1, nseta
2153 DO jset = 1, nsetb
2154 DO ipgf = 1, npgfa(iset)
2155 DO jpgf = 1, npgfb(jset)
2156 zeta1 = zeta(ipgf, iset) + zetb(jpgf, jset)
2157 r1 = 1.0_dp/sqrt(zeta1)*mul_fact(la_max(iset) + lb_max(jset))* &
2158 sqrt(-log(x_data%screening_parameter%eps_schwarz))
2159 r_max = max(r1, r_max)
2160 END DO
2161 END DO
2162 END DO
2163 END DO
2164 END DO
2165 END DO
2166
2167 r_max = 2.0_dp*r_max + x_data%potential_parameter%cutoff_radius
2168 nothing_more_to_add = .false.
2169 max_shell = 0
2170 total_number_of_cells = 0
2171 ub = 1
2172 DEALLOCATE (x_data%neighbor_cells)
2173 ALLOCATE (x_data%neighbor_cells(1))
2174 x_data%neighbor_cells(1)%cell = 0.0_dp
2175 x_data%neighbor_cells(1)%cell_r = 0.0_dp
2176
2177 ! ** What follows is kind of a ray tracing algorithm
2178 ! ** Given a image cell (ishell, jshell, kshell) we try to figure out the
2179 ! ** shortest distance of this image cell to the basic unit cell (0,0,0), i.e. the point
2180 ! ** (0.0, 0.0, 0.0)
2181 ! ** This is achieved by checking the 8 Corners of the cell, and, in addition, the shortest distance
2182 ! ** to all 6 faces. The faces are only taken into account if the penetration point of the normal
2183 ! ** to the plane defined by a face lies within this face.
2184 ! ** This is very fast, because no trigonometric functions are being used
2185 ! ** The points are defined as follows
2186 ! **
2187 ! **
2188 ! ** _________________________
2189 ! ** /P4____________________P8/|
2190 ! ** / / ___________________/ / |
2191 ! ** / / /| | / / | z
2192 ! ** / / / | | / / . | /|\ _ y
2193 ! ** / / /| | | / / /| | | /|
2194 ! ** / / / | | | / / / | | | /
2195 ! ** / / / | | | / / /| | | | /
2196 ! ** / /_/___| | |__________/ / / | | | |/
2197 ! ** /P2______| | |_________P6/ / | | | ----------> x
2198 ! ** | _______| | |_________| | | | | |
2199 ! ** | | | | | |________________| | |
2200 ! ** | | | |P3___________________P7 |
2201 ! ** | | | / / _________________ / /
2202 ! ** | | | / / / | | |/ / /
2203 ! ** | | | / / / | | | / /
2204 ! ** | | |/ / / | | |/ /
2205 ! ** | | | / / | | ' /
2206 ! ** | | |/_/_______________| | /
2207 ! ** | |____________________| | /
2208 ! ** |P1_____________________P5/
2209 ! **
2210 ! **
2211
2212 DO WHILE (.NOT. nothing_more_to_add)
2213 ! Calculate distances to the eight points P1 to P8
2214 image_cell_found = .false.
2215 ALLOCATE (tmp_neighbor_cells(1:ub))
2216 DO i = 1, ub - 1
2217 tmp_neighbor_cells(i) = x_data%neighbor_cells(i)
2218 END DO
2219 ub_max = (2*max_shell + 1)**3
2220 DEALLOCATE (x_data%neighbor_cells)
2221 ALLOCATE (x_data%neighbor_cells(1:ub_max))
2222 DO i = 1, ub - 1
2223 x_data%neighbor_cells(i) = tmp_neighbor_cells(i)
2224 END DO
2225 DO i = ub, ub_max
2226 x_data%neighbor_cells(i)%cell = 0.0_dp
2227 x_data%neighbor_cells(i)%cell_r = 0.0_dp
2228 END DO
2229
2230 DEALLOCATE (tmp_neighbor_cells)
2231
2232 perd(1:3) = x_data%periodic_parameter%perd(1:3)
2233
2234 DO ishell = -max_shell*perd(1), max_shell*perd(1)
2235 DO jshell = -max_shell*perd(2), max_shell*perd(2)
2236 DO kshell = -max_shell*perd(3), max_shell*perd(3)
2237 IF (max(abs(ishell), abs(jshell), abs(kshell)) /= max_shell) cycle
2238 idx = 0
2239 DO j = 0, 1
2240 x = -1.0_dp/2.0_dp + j*1.0_dp
2241 DO k = 0, 1
2242 y = -1.0_dp/2.0_dp + k*1.0_dp
2243 DO l = 0, 1
2244 z = -1.0_dp/2.0_dp + l*1.0_dp
2245 idx = idx + 1
2246 p(1, idx) = x + ishell
2247 p(2, idx) = y + jshell
2248 p(3, idx) = z + kshell
2249 CALL scaled_to_real(r, p(:, idx), cell)
2250 distance(idx) = sqrt(sum(r**2))
2251 p(1:3, idx) = r
2252 END DO
2253 END DO
2254 END DO
2255 ! Now check distance to Faces and only take them into account if the base point lies within quadrilateral
2256
2257 ! Face A (1342) 1 is the reference
2258 idx = idx + 1
2259 plane_vector(:, 1) = p(:, 3) - p(:, 1)
2260 plane_vector(:, 2) = p(:, 2) - p(:, 1)
2261 cross_product(1) = plane_vector(2, 1)*plane_vector(3, 2) - plane_vector(3, 1)*plane_vector(2, 2)
2262 cross_product(2) = plane_vector(3, 1)*plane_vector(1, 2) - plane_vector(1, 1)*plane_vector(3, 2)
2263 cross_product(3) = plane_vector(1, 1)*plane_vector(2, 2) - plane_vector(2, 1)*plane_vector(1, 2)
2264 normal(:, 1) = cross_product/sqrt(sum(cross_product**2))
2265 point_in_plane = -normal(:, 1)*(normal(1, 1)*p(1, 1) + normal(2, 1)*p(2, 1) + normal(3, 1)*p(3, 1))
2266
2267 IF (point_is_in_quadrilateral(p(:, 1), p(:, 3), p(:, 4), p(:, 2), point_in_plane)) THEN
2268 distance(idx) = abs(normal(1, 1)*p(1, 1) + normal(2, 1)*p(2, 1) + normal(3, 1)*p(3, 1))
2269 ELSE
2270 distance(idx) = huge(distance(idx))
2271 END IF
2272
2273 ! Face B (1562) 1 is the reference
2274 idx = idx + 1
2275 plane_vector(:, 1) = p(:, 2) - p(:, 1)
2276 plane_vector(:, 2) = p(:, 5) - p(:, 1)
2277 cross_product(1) = plane_vector(2, 1)*plane_vector(3, 2) - plane_vector(3, 1)*plane_vector(2, 2)
2278 cross_product(2) = plane_vector(3, 1)*plane_vector(1, 2) - plane_vector(1, 1)*plane_vector(3, 2)
2279 cross_product(3) = plane_vector(1, 1)*plane_vector(2, 2) - plane_vector(2, 1)*plane_vector(1, 2)
2280 normal(:, 1) = cross_product/sqrt(sum(cross_product**2))
2281 point_in_plane = -normal(:, 1)*(normal(1, 1)*p(1, 1) + normal(2, 1)*p(2, 1) + normal(3, 1)*p(3, 1))
2282
2283 IF (point_is_in_quadrilateral(p(:, 1), p(:, 5), p(:, 6), p(:, 2), point_in_plane)) THEN
2284 distance(idx) = abs(normal(1, 1)*p(1, 1) + normal(2, 1)*p(2, 1) + normal(3, 1)*p(3, 1))
2285 ELSE
2286 distance(idx) = huge(distance(idx))
2287 END IF
2288
2289 ! Face C (5786) 5 is the reference
2290 idx = idx + 1
2291 plane_vector(:, 1) = p(:, 7) - p(:, 5)
2292 plane_vector(:, 2) = p(:, 6) - p(:, 5)
2293 cross_product(1) = plane_vector(2, 1)*plane_vector(3, 2) - plane_vector(3, 1)*plane_vector(2, 2)
2294 cross_product(2) = plane_vector(3, 1)*plane_vector(1, 2) - plane_vector(1, 1)*plane_vector(3, 2)
2295 cross_product(3) = plane_vector(1, 1)*plane_vector(2, 2) - plane_vector(2, 1)*plane_vector(1, 2)
2296 normal(:, 1) = cross_product/sqrt(sum(cross_product**2))
2297 point_in_plane = -normal(:, 1)*(normal(1, 1)*p(1, 5) + normal(2, 1)*p(2, 5) + normal(3, 1)*p(3, 5))
2298
2299 IF (point_is_in_quadrilateral(p(:, 5), p(:, 7), p(:, 8), p(:, 6), point_in_plane)) THEN
2300 distance(idx) = abs(normal(1, 1)*p(1, 5) + normal(2, 1)*p(2, 5) + normal(3, 1)*p(3, 5))
2301 ELSE
2302 distance(idx) = huge(distance(idx))
2303 END IF
2304
2305 ! Face D (3784) 3 is the reference
2306 idx = idx + 1
2307 plane_vector(:, 1) = p(:, 7) - p(:, 3)
2308 plane_vector(:, 2) = p(:, 4) - p(:, 3)
2309 cross_product(1) = plane_vector(2, 1)*plane_vector(3, 2) - plane_vector(3, 1)*plane_vector(2, 2)
2310 cross_product(2) = plane_vector(3, 1)*plane_vector(1, 2) - plane_vector(1, 1)*plane_vector(3, 2)
2311 cross_product(3) = plane_vector(1, 1)*plane_vector(2, 2) - plane_vector(2, 1)*plane_vector(1, 2)
2312 normal(:, 1) = cross_product/sqrt(sum(cross_product**2))
2313 point_in_plane = -normal(:, 1)*(normal(1, 1)*p(1, 3) + normal(2, 1)*p(2, 3) + normal(3, 1)*p(3, 3))
2314
2315 IF (point_is_in_quadrilateral(p(:, 3), p(:, 7), p(:, 8), p(:, 4), point_in_plane)) THEN
2316 distance(idx) = abs(normal(1, 1)*p(1, 3) + normal(2, 1)*p(2, 3) + normal(3, 1)*p(3, 3))
2317 ELSE
2318 distance(idx) = huge(distance(idx))
2319 END IF
2320
2321 ! Face E (2684) 2 is the reference
2322 idx = idx + 1
2323 plane_vector(:, 1) = p(:, 6) - p(:, 2)
2324 plane_vector(:, 2) = p(:, 4) - p(:, 2)
2325 cross_product(1) = plane_vector(2, 1)*plane_vector(3, 2) - plane_vector(3, 1)*plane_vector(2, 2)
2326 cross_product(2) = plane_vector(3, 1)*plane_vector(1, 2) - plane_vector(1, 1)*plane_vector(3, 2)
2327 cross_product(3) = plane_vector(1, 1)*plane_vector(2, 2) - plane_vector(2, 1)*plane_vector(1, 2)
2328 normal(:, 1) = cross_product/sqrt(sum(cross_product**2))
2329 point_in_plane = -normal(:, 1)*(normal(1, 1)*p(1, 2) + normal(2, 1)*p(2, 2) + normal(3, 1)*p(3, 2))
2330
2331 IF (point_is_in_quadrilateral(p(:, 2), p(:, 6), p(:, 8), p(:, 4), point_in_plane)) THEN
2332 distance(idx) = abs(normal(1, 1)*p(1, 2) + normal(2, 1)*p(2, 2) + normal(3, 1)*p(3, 2))
2333 ELSE
2334 distance(idx) = huge(distance(idx))
2335 END IF
2336
2337 ! Face F (1573) 1 is the reference
2338 idx = idx + 1
2339 plane_vector(:, 1) = p(:, 5) - p(:, 1)
2340 plane_vector(:, 2) = p(:, 3) - p(:, 1)
2341 cross_product(1) = plane_vector(2, 1)*plane_vector(3, 2) - plane_vector(3, 1)*plane_vector(2, 2)
2342 cross_product(2) = plane_vector(3, 1)*plane_vector(1, 2) - plane_vector(1, 1)*plane_vector(3, 2)
2343 cross_product(3) = plane_vector(1, 1)*plane_vector(2, 2) - plane_vector(2, 1)*plane_vector(1, 2)
2344 normal(:, 1) = cross_product/sqrt(sum(cross_product**2))
2345 point_in_plane = -normal(:, 1)*(normal(1, 1)*p(1, 1) + normal(2, 1)*p(2, 1) + normal(3, 1)*p(3, 1))
2346
2347 IF (point_is_in_quadrilateral(p(:, 1), p(:, 5), p(:, 7), p(:, 3), point_in_plane)) THEN
2348 distance(idx) = abs(normal(1, 1)*p(1, 1) + normal(2, 1)*p(2, 1) + normal(3, 1)*p(3, 1))
2349 ELSE
2350 distance(idx) = huge(distance(idx))
2351 END IF
2352
2353 dist_min = minval(distance)
2354 IF (max_shell == 0) THEN
2355 image_cell_found = .true.
2356 END IF
2357 IF (dist_min < r_max) THEN
2358 total_number_of_cells = total_number_of_cells + 1
2359 x_data%neighbor_cells(ub)%cell = real([ishell, jshell, kshell], dp)
2360 ub = ub + 1
2361 image_cell_found = .true.
2362 END IF
2363
2364 END DO
2365 END DO
2366 END DO
2367 IF (image_cell_found) THEN
2368 max_shell = max_shell + 1
2369 ELSE
2370 nothing_more_to_add = .true.
2371 END IF
2372 END DO
2373 ! now remove what is not needed
2374 ALLOCATE (tmp_neighbor_cells(total_number_of_cells))
2375 DO i = 1, ub - 1
2376 tmp_neighbor_cells(i) = x_data%neighbor_cells(i)
2377 END DO
2378 DEALLOCATE (x_data%neighbor_cells)
2379 ! If we only need the supercell, total_number_of_cells is still 0, repair
2380 IF (total_number_of_cells == 0) THEN
2381 total_number_of_cells = 1
2382 ALLOCATE (x_data%neighbor_cells(total_number_of_cells))
2383 DO i = 1, total_number_of_cells
2384 x_data%neighbor_cells(i)%cell = 0.0_dp
2385 x_data%neighbor_cells(i)%cell_r = 0.0_dp
2386 END DO
2387 ELSE
2388 ALLOCATE (x_data%neighbor_cells(total_number_of_cells))
2389 DO i = 1, total_number_of_cells
2390 x_data%neighbor_cells(i) = tmp_neighbor_cells(i)
2391 END DO
2392 END IF
2393 DEALLOCATE (tmp_neighbor_cells)
2394
2395 IF (x_data%periodic_parameter%number_of_shells == do_hfx_auto_shells) THEN
2396 ! Do nothing
2397 ELSE
2398 total_number_of_cells = 0
2399 DO i = 0, x_data%periodic_parameter%number_of_shells
2400 total_number_of_cells = total_number_of_cells + count_cells_perd(i, x_data%periodic_parameter%perd)
2401 END DO
2402 IF (total_number_of_cells < SIZE(x_data%neighbor_cells)) THEN
2403 IF (i_thread == 1) THEN
2404 WRITE (char_nshells, '(I3)') SIZE(x_data%neighbor_cells)
2405 WRITE (error_msg, '(A,A,A)') "Periodic Hartree Fock calculation requested with use "// &
2406 "of a truncated potential. The number of shells to be considered "// &
2407 "might be too small. CP2K conservatively estimates to need "//trim(char_nshells)//" periodic images "// &
2408 "Please carefully check if you get converged results."
2409 cpwarn(error_msg)
2410 END IF
2411 END IF
2412 total_number_of_cells = 0
2413 DO i = 0, x_data%periodic_parameter%number_of_shells
2414 total_number_of_cells = total_number_of_cells + count_cells_perd(i, x_data%periodic_parameter%perd)
2415 END DO
2416 DEALLOCATE (x_data%neighbor_cells)
2417
2418 ALLOCATE (x_data%neighbor_cells(total_number_of_cells))
2419 m = 0
2420 i = 1
2421 DO WHILE (sum(m**2) <= x_data%periodic_parameter%number_of_shells)
2422 x_data%neighbor_cells(i)%cell = real(m, dp)
2423 CALL next_image_cell_perd(m, x_data%periodic_parameter%perd)
2424 i = i + 1
2425 END DO
2426 END IF
2427 CASE DEFAULT
2428 total_number_of_cells = 0
2429 IF (pbc_shells == -1) pbc_shells = 0
2430 DO i = 0, pbc_shells
2431 total_number_of_cells = total_number_of_cells + count_cells_perd(i, x_data%periodic_parameter%perd)
2432 END DO
2433 DEALLOCATE (x_data%neighbor_cells)
2434
2435 ALLOCATE (x_data%neighbor_cells(total_number_of_cells))
2436
2437 m = 0
2438 i = 1
2439 DO WHILE (sum(m**2) <= pbc_shells)
2440 x_data%neighbor_cells(i)%cell = real(m, dp)
2441 CALL next_image_cell_perd(m, x_data%periodic_parameter%perd)
2442 i = i + 1
2443 END DO
2444 END SELECT
2445
2446 ! ** Transform into real coord
2447 DO i = 1, SIZE(x_data%neighbor_cells)
2448 r = 0.0_dp
2449 x_data%neighbor_cells(i)%cell_r(:) = 0.0_dp
2450 s = x_data%neighbor_cells(i)%cell(:)
2451 CALL scaled_to_real(x_data%neighbor_cells(i)%cell_r, s, cell)
2452 END DO
2453 x_data%periodic_parameter%number_of_shells = pbc_shells
2454
2455 r_max_stress = 0.0_dp
2456 DO i = 1, SIZE(x_data%neighbor_cells)
2457 r_max_stress = max(r_max_stress, maxval(abs(x_data%neighbor_cells(i)%cell_r(:))))
2458 END DO
2459 r_max_stress = r_max_stress + abs(maxval(cell%hmat(:, :)))
2460 x_data%periodic_parameter%R_max_stress = r_max_stress
2461
2462 END SUBROUTINE hfx_create_neighbor_cells
2463
2464 ! performs a fuzzy check of being in a quadrilateral
2465! **************************************************************************************************
2466!> \brief ...
2467!> \param A ...
2468!> \param B ...
2469!> \param C ...
2470!> \param D ...
2471!> \param P ...
2472!> \return ...
2473! **************************************************************************************************
2474 FUNCTION point_is_in_quadrilateral(A, B, C, D, P)
2475 REAL(dp) :: a(3), b(3), c(3), d(3), p(3)
2476 LOGICAL :: point_is_in_quadrilateral
2477
2478 REAL(dp), PARAMETER :: fuzzy = 1000.0_dp*epsilon(1.0_dp)
2479
2480 REAL(dp) :: dot00, dot01, dot02, dot11, dot12, &
2481 invdenom, u, v, v0(3), v1(3), v2(3)
2482
2483 point_is_in_quadrilateral = .false.
2484
2485 ! ** Check for both triangles ABC and ACD
2486 ! **
2487 ! ** D -------------- C
2488 ! ** / /
2489 ! ** / /
2490 ! ** A----------------B
2491 ! **
2492 ! **
2493 ! **
2494
2495 ! ** ABC
2496
2497 v0 = d - a
2498 v1 = c - a
2499 v2 = p - a
2500
2501 ! ** Compute dot products
2502 dot00 = dot_product(v0, v0)
2503 dot01 = dot_product(v0, v1)
2504 dot02 = dot_product(v0, v2)
2505 dot11 = dot_product(v1, v1)
2506 dot12 = dot_product(v1, v2)
2507
2508 ! ** Compute barycentric coordinates
2509 invdenom = 1/(dot00*dot11 - dot01*dot01)
2510 u = (dot11*dot02 - dot01*dot12)*invdenom
2511 v = (dot00*dot12 - dot01*dot02)*invdenom
2512 ! ** Check if point is in triangle
2513 IF ((u >= 0 - fuzzy) .AND. (v >= 0 - fuzzy) .AND. (u + v <= 1 + fuzzy)) THEN
2514 point_is_in_quadrilateral = .true.
2515 RETURN
2516 END IF
2517 v0 = c - a
2518 v1 = b - a
2519 v2 = p - a
2520
2521 ! ** Compute dot products
2522 dot00 = dot_product(v0, v0)
2523 dot01 = dot_product(v0, v1)
2524 dot02 = dot_product(v0, v2)
2525 dot11 = dot_product(v1, v1)
2526 dot12 = dot_product(v1, v2)
2527
2528 ! ** Compute barycentric coordinates
2529 invdenom = 1/(dot00*dot11 - dot01*dot01)
2530 u = (dot11*dot02 - dot01*dot12)*invdenom
2531 v = (dot00*dot12 - dot01*dot02)*invdenom
2532
2533 ! ** Check if point is in triangle
2534 IF ((u >= 0 - fuzzy) .AND. (v >= 0 - fuzzy) .AND. (u + v <= 1 + fuzzy)) THEN
2535 point_is_in_quadrilateral = .true.
2536 RETURN
2537 END IF
2538
2539 END FUNCTION point_is_in_quadrilateral
2540
2541! **************************************************************************************************
2542!> \brief - This routine deletes all list entries in a container in order to
2543!> deallocate the memory.
2544!> \param container container that contains the compressed elements
2545!> \param memory_usage ...
2546!> \param do_disk_storage ...
2547!> \par History
2548!> 10.2007 created [Manuel Guidon]
2549!> \author Manuel Guidon
2550! **************************************************************************************************
2551 SUBROUTINE hfx_init_container(container, memory_usage, do_disk_storage)
2552 TYPE(hfx_container_type) :: container
2553 INTEGER :: memory_usage
2554 LOGICAL :: do_disk_storage
2555
2556 TYPE(hfx_container_node), POINTER :: current, next
2557
2558!! DEALLOCATE memory
2559
2560 current => container%first
2561 DO WHILE (ASSOCIATED(current))
2562 next => current%next
2563 DEALLOCATE (current)
2564 current => next
2565 END DO
2566
2567 !! Allocate first list entry, init members
2568 ALLOCATE (container%first)
2569 container%first%prev => null()
2570 container%first%next => null()
2571 container%current => container%first
2572 container%current%data = 0
2573 container%element_counter = 1
2574 memory_usage = 1
2575
2576 IF (do_disk_storage) THEN
2577 !! close the file, if this is no the first time
2578 IF (container%unit /= -1) THEN
2579 CALL close_file(unit_number=container%unit)
2580 END IF
2581 CALL open_file(file_name=trim(container%filename), file_status="UNKNOWN", file_form="UNFORMATTED", file_action="WRITE", &
2582 unit_number=container%unit)
2583 END IF
2584
2585 END SUBROUTINE hfx_init_container
2586
2587! **************************************************************************************************
2588!> \brief - This routine stores the data obtained from the load balance routine
2589!> for the energy
2590!> \param ptr_to_distr contains data to store
2591!> \param x_data contains all relevant data structures for hfx runs
2592!> \par History
2593!> 09.2007 created [Manuel Guidon]
2594!> \author Manuel Guidon
2595! **************************************************************************************************
2596 SUBROUTINE hfx_set_distr_energy(ptr_to_distr, x_data)
2597 TYPE(hfx_distribution), DIMENSION(:), POINTER :: ptr_to_distr
2598 TYPE(hfx_type), POINTER :: x_data
2599
2600 DEALLOCATE (x_data%distribution_energy)
2601
2602 ALLOCATE (x_data%distribution_energy(SIZE(ptr_to_distr)))
2603 x_data%distribution_energy = ptr_to_distr
2604
2605 END SUBROUTINE hfx_set_distr_energy
2606
2607! **************************************************************************************************
2608!> \brief - This routine stores the data obtained from the load balance routine
2609!> for the forces
2610!> \param ptr_to_distr contains data to store
2611!> \param x_data contains all relevant data structures for hfx runs
2612!> \par History
2613!> 09.2007 created [Manuel Guidon]
2614!> \author Manuel Guidon
2615! **************************************************************************************************
2616 SUBROUTINE hfx_set_distr_forces(ptr_to_distr, x_data)
2617 TYPE(hfx_distribution), DIMENSION(:), POINTER :: ptr_to_distr
2618 TYPE(hfx_type), POINTER :: x_data
2619
2620 DEALLOCATE (x_data%distribution_forces)
2621
2622 ALLOCATE (x_data%distribution_forces(SIZE(ptr_to_distr)))
2623 x_data%distribution_forces = ptr_to_distr
2624
2625 END SUBROUTINE hfx_set_distr_forces
2626
2627! **************************************************************************************************
2628!> \brief - resets the maximum memory usage for a HFX calculation subtracting
2629!> all relevant buffers from the input MAX_MEM value and add 10% of
2630!> safety margin
2631!> \param memory_parameter Memory information
2632!> \param subtr_size_mb size of buffers in MiB
2633!> \par History
2634!> 02.2009 created [Manuel Guidon]
2635!> \author Manuel Guidon
2636! **************************************************************************************************
2637 SUBROUTINE hfx_reset_memory_usage_counter(memory_parameter, subtr_size_mb)
2638
2639 TYPE(hfx_memory_type) :: memory_parameter
2640 INTEGER(int_8), INTENT(IN) :: subtr_size_mb
2641
2642 INTEGER(int_8) :: max_memory
2643
2644 max_memory = memory_parameter%max_memory
2645 max_memory = max_memory - subtr_size_mb
2646 IF (max_memory <= 0) THEN
2647 memory_parameter%do_all_on_the_fly = .true.
2648 memory_parameter%max_compression_counter = 0
2649 ELSE
2650 memory_parameter%do_all_on_the_fly = .false.
2651 memory_parameter%max_compression_counter = max_memory*1024_int_8*128_int_8
2652 END IF
2653 END SUBROUTINE hfx_reset_memory_usage_counter
2654
2655! **************************************************************************************************
2656!> \brief - This routine prints some information on HFX
2657!> \param x_data contains all relevant data structures for hfx runs
2658!> \param hfx_section HFX input section
2659!> \par History
2660!> 03.2008 created [Manuel Guidon]
2661!> \author Manuel Guidon
2662! **************************************************************************************************
2663 SUBROUTINE hfx_print_std_info(x_data, hfx_section)
2664 TYPE(hfx_type), POINTER :: x_data
2665 TYPE(section_vals_type), POINTER :: hfx_section
2666
2667 INTEGER :: iw
2668 TYPE(cp_logger_type), POINTER :: logger
2669
2670 NULLIFY (logger)
2671 logger => cp_get_default_logger()
2672
2673 iw = cp_print_key_unit_nr(logger, hfx_section, "HF_INFO", &
2674 extension=".scfLog")
2675
2676 IF (iw > 0) THEN
2677 WRITE (unit=iw, fmt="((T3,A,T73,ES8.1))") &
2678 "HFX_INFO| EPS_SCHWARZ: ", x_data%screening_parameter%eps_schwarz
2679 WRITE (unit=iw, fmt="((T3,A,T73,ES8.1))") &
2680 "HFX_INFO| EPS_SCHWARZ_FORCES ", x_data%screening_parameter%eps_schwarz_forces
2681 WRITE (unit=iw, fmt="((T3,A,T73,ES8.1))") &
2682 "HFX_INFO| EPS_STORAGE_SCALING: ", x_data%memory_parameter%eps_storage_scaling
2683 WRITE (unit=iw, fmt="((T3,A,T61,I20))") &
2684 "HFX_INFO| NBINS: ", x_data%load_balance_parameter%nbins
2685 WRITE (unit=iw, fmt="((T3,A,T61,I20))") &
2686 "HFX_INFO| BLOCK_SIZE: ", x_data%load_balance_parameter%block_size
2687 IF (x_data%periodic_parameter%do_periodic) THEN
2688 IF (x_data%periodic_parameter%mode == -1) THEN
2689 WRITE (unit=iw, fmt="((T3,A,T77,A))") &
2690 "HFX_INFO| NUMBER_OF_SHELLS: ", "AUTO"
2691 ELSE
2692 WRITE (unit=iw, fmt="((T3,A,T61,I20))") &
2693 "HFX_INFO| NUMBER_OF_SHELLS: ", x_data%periodic_parameter%mode
2694 END IF
2695 WRITE (unit=iw, fmt="((T3,A,T61,I20))") &
2696 "HFX_INFO| Number of periodic shells considered: ", x_data%periodic_parameter%number_of_shells
2697 WRITE (unit=iw, fmt="((T3,A,T61,I20),/)") &
2698 "HFX_INFO| Number of periodic cells considered: ", SIZE(x_data%neighbor_cells)
2699 ELSE
2700 WRITE (unit=iw, fmt="((T3,A,T77,A))") &
2701 "HFX_INFO| Number of periodic shells considered: ", "NONE"
2702 WRITE (unit=iw, fmt="((T3,A,T77,A),/)") &
2703 "HFX_INFO| Number of periodic cells considered: ", "NONE"
2704 END IF
2705 END IF
2706 END SUBROUTINE hfx_print_std_info
2707
2708! **************************************************************************************************
2709!> \brief ...
2710!> \param ri_data ...
2711!> \param hfx_section ...
2712! **************************************************************************************************
2713 SUBROUTINE hfx_print_ri_info(ri_data, hfx_section)
2714 TYPE(hfx_ri_type), POINTER :: ri_data
2715 TYPE(section_vals_type), POINTER :: hfx_section
2716
2717 INTEGER :: iw
2718 REAL(dp) :: rc_ang
2719 TYPE(cp_logger_type), POINTER :: logger
2720 TYPE(section_vals_type), POINTER :: ri_section
2721
2722 NULLIFY (logger, ri_section)
2723 logger => cp_get_default_logger()
2724
2725 ri_section => ri_data%ri_section
2726
2727 iw = cp_print_key_unit_nr(logger, hfx_section, "HF_INFO", &
2728 extension=".scfLog")
2729
2730 IF (iw > 0) THEN
2731
2732 associate(ri_metric => ri_data%ri_metric, hfx_pot => ri_data%hfx_pot)
2733 SELECT CASE (ri_metric%potential_type)
2734 CASE (do_potential_coulomb)
2735 WRITE (unit=iw, fmt="(/T3,A,T74,A)") &
2736 "HFX_RI_INFO| RI metric: ", "COULOMB"
2737 CASE (do_potential_short)
2738 WRITE (unit=iw, fmt="(T3,A,T71,A)") &
2739 "HFX_RI_INFO| RI metric: ", "SHORTRANGE"
2740 WRITE (iw, '(T3,A,T61,F20.10)') &
2741 "HFX_RI_INFO| Omega: ", ri_metric%omega
2742 rc_ang = cp_unit_from_cp2k(ri_metric%cutoff_radius, "angstrom")
2743 WRITE (iw, '(T3,A,T61,F20.10)') &
2744 "HFX_RI_INFO| Cutoff Radius [angstrom]: ", rc_ang
2745 CASE (do_potential_long)
2746 WRITE (unit=iw, fmt="(T3,A,T72,A)") &
2747 "HFX_RI_INFO| RI metric: ", "LONGRANGE"
2748 WRITE (iw, '(T3,A,T61,F20.10)') &
2749 "HFX_RI_INFO| Omega: ", ri_metric%omega
2750 CASE (do_potential_id)
2751 WRITE (unit=iw, fmt="(T3,A,T74,A)") &
2752 "HFX_RI_INFO| RI metric: ", "OVERLAP"
2753 CASE (do_potential_truncated)
2754 WRITE (unit=iw, fmt="(T3,A,T64,A)") &
2755 "HFX_RI_INFO| RI metric: ", "TRUNCATED COULOMB"
2756 rc_ang = cp_unit_from_cp2k(ri_metric%cutoff_radius, "angstrom")
2757 WRITE (iw, '(T3,A,T61,F20.10)') &
2758 "HFX_RI_INFO| Cutoff Radius [angstrom]: ", rc_ang
2759 END SELECT
2760
2761 END associate
2762 SELECT CASE (ri_data%flavor)
2763 CASE (ri_mo)
2764 WRITE (unit=iw, fmt="(T3, A, T79, A)") &
2765 "HFX_RI_INFO| RI flavor: ", "MO"
2766 CASE (ri_pmat)
2767 WRITE (unit=iw, fmt="(T3, A, T78, A)") &
2768 "HFX_RI_INFO| RI flavor: ", "RHO"
2769 END SELECT
2770 SELECT CASE (ri_data%t2c_method)
2771 CASE (hfx_ri_do_2c_iter)
2772 WRITE (unit=iw, fmt="(T3, A, T69, A)") &
2773 "HFX_RI_INFO| Matrix SQRT/INV", "DBCSR / iter"
2774 CASE (hfx_ri_do_2c_diag)
2775 WRITE (unit=iw, fmt="(T3, A, T65, A)") &
2776 "HFX_RI_INFO| Matrix SQRT/INV", "Dense / diag"
2777 END SELECT
2778 WRITE (unit=iw, fmt="(T3, A, T73, ES8.1)") &
2779 "HFX_RI_INFO| EPS_FILTER", ri_data%filter_eps
2780 WRITE (unit=iw, fmt="(T3, A, T73, ES8.1)") &
2781 "HFX_RI_INFO| EPS_FILTER 2-center", ri_data%filter_eps_2c
2782 WRITE (unit=iw, fmt="(T3, A, T73, ES8.1)") &
2783 "HFX_RI_INFO| EPS_FILTER storage", ri_data%filter_eps_storage
2784 WRITE (unit=iw, fmt="(T3, A, T73, ES8.1)") &
2785 "HFX_RI_INFO| EPS_FILTER MO", ri_data%filter_eps_mo
2786 WRITE (unit=iw, fmt="(T3, A, T73, ES8.1)") &
2787 "HFX_RI_INFO| EPS_PGF_ORB", ri_data%eps_pgf_orb
2788 WRITE (unit=iw, fmt="((T3, A, T73, ES8.1))") &
2789 "HFX_RI_INFO| EPS_SCHWARZ: ", ri_data%eps_schwarz
2790 WRITE (unit=iw, fmt="((T3, A, T73, ES8.1))") &
2791 "HFX_RI_INFO| EPS_SCHWARZ_FORCES: ", ri_data%eps_schwarz_forces
2792 WRITE (unit=iw, fmt="(T3, A, T78, I3)") &
2793 "HFX_RI_INFO| Minimum block size", ri_data%min_bsize
2794 WRITE (unit=iw, fmt="(T3, A, T78, I3)") &
2795 "HFX_RI_INFO| MO block size", ri_data%max_bsize_MO
2796 WRITE (unit=iw, fmt="(T3, A, T79, I2)") &
2797 "HFX_RI_INFO| Memory reduction factor", ri_data%n_mem_input
2798 END IF
2799
2800 END SUBROUTINE hfx_print_ri_info
2801
2802! **************************************************************************************************
2803!> \brief ...
2804!> \param x_data ...
2805!> \param hfx_section ...
2806!> \param i_rep ...
2807! **************************************************************************************************
2808 SUBROUTINE hfx_print_info(x_data, hfx_section, i_rep)
2809 TYPE(hfx_type), POINTER :: x_data
2810 TYPE(section_vals_type), POINTER :: hfx_section
2811 INTEGER, INTENT(IN) :: i_rep
2812
2813 INTEGER :: iw
2814 REAL(dp) :: rc_ang
2815 TYPE(cp_logger_type), POINTER :: logger
2816
2817 NULLIFY (logger)
2818 logger => cp_get_default_logger()
2819
2820 iw = cp_print_key_unit_nr(logger, hfx_section, "HF_INFO", &
2821 extension=".scfLog")
2822
2823 IF (iw > 0) THEN
2824 WRITE (unit=iw, fmt="(/,(T3,A,T61,I20))") &
2825 "HFX_INFO| Replica ID: ", i_rep
2826
2827 WRITE (iw, '(T3,A,T61,F20.10)') &
2828 "HFX_INFO| FRACTION: ", x_data%general_parameter%fraction
2829 SELECT CASE (x_data%potential_parameter%potential_type)
2830 CASE (do_potential_coulomb)
2831 WRITE (unit=iw, fmt="((T3,A,T74,A))") &
2832 "HFX_INFO| Interaction Potential: ", "COULOMB"
2833 CASE (do_potential_short)
2834 WRITE (unit=iw, fmt="((T3,A,T71,A))") &
2835 "HFX_INFO| Interaction Potential: ", "SHORTRANGE"
2836 WRITE (iw, '(T3,A,T61,F20.10)') &
2837 "HFX_INFO| Omega: ", x_data%potential_parameter%omega
2838 rc_ang = cp_unit_from_cp2k(x_data%potential_parameter%cutoff_radius, "angstrom")
2839 WRITE (iw, '(T3,A,T61,F20.10)') &
2840 "HFX_INFO| Cutoff Radius [angstrom]: ", rc_ang
2841 CASE (do_potential_long)
2842 WRITE (unit=iw, fmt="((T3,A,T72,A))") &
2843 "HFX_INFO| Interaction Potential: ", "LONGRANGE"
2844 WRITE (iw, '(T3,A,T61,F20.10)') &
2845 "HFX_INFO| Omega: ", x_data%potential_parameter%omega
2846 CASE (do_potential_mix_cl)
2847 WRITE (unit=iw, fmt="((T3,A,T75,A))") &
2848 "HFX_INFO| Interaction Potential: ", "MIX_CL"
2849 WRITE (iw, '(T3,A,T61,F20.10)') &
2850 "HFX_INFO| Omega: ", x_data%potential_parameter%omega
2851 WRITE (iw, '(T3,A,T61,F20.10)') &
2852 "HFX_INFO| SCALE_COULOMB: ", x_data%potential_parameter%scale_coulomb
2853 WRITE (iw, '(T3,A,T61,F20.10)') &
2854 "HFX_INFO| SCALE_LONGRANGE: ", x_data%potential_parameter%scale_longrange
2855 CASE (do_potential_gaussian)
2856 WRITE (unit=iw, fmt="((T3,A,T73,A))") &
2857 "HFX_INFO| Interaction Potential: ", "GAUSSIAN"
2858 WRITE (iw, '(T3,A,T61,F20.10)') &
2859 "HFX_INFO| Omega: ", x_data%potential_parameter%omega
2860 CASE (do_potential_mix_lg)
2861 WRITE (unit=iw, fmt="((T3,A,T75,A))") &
2862 "HFX_INFO| Interaction Potential: ", "MIX_LG"
2863 WRITE (iw, '(T3,A,T61,F20.10)') &
2864 "HFX_INFO| Omega: ", x_data%potential_parameter%omega
2865 WRITE (iw, '(T3,A,T61,F20.10)') &
2866 "HFX_INFO| SCALE_LONGRANGE: ", x_data%potential_parameter%scale_longrange
2867 WRITE (iw, '(T3,A,T61,F20.10)') &
2868 "HFX_INFO| SCALE_GAUSSIAN: ", x_data%potential_parameter%scale_gaussian
2869 CASE (do_potential_id)
2870 WRITE (unit=iw, fmt="((T3,A,T73,A))") &
2871 "HFX_INFO| Interaction Potential: ", "IDENTITY"
2872 CASE (do_potential_truncated)
2873 WRITE (unit=iw, fmt="((T3,A,T72,A))") &
2874 "HFX_INFO| Interaction Potential: ", "TRUNCATED"
2875 rc_ang = cp_unit_from_cp2k(x_data%potential_parameter%cutoff_radius, "angstrom")
2876 WRITE (iw, '(T3,A,T61,F20.10)') &
2877 "HFX_INFO| Cutoff Radius [angstrom]: ", rc_ang
2878 CASE (do_potential_mix_cl_trunc)
2879 WRITE (unit=iw, fmt="((T3,A,T65,A))") &
2880 "HFX_INFO| Interaction Potential: ", "TRUNCATED MIX_CL"
2881 rc_ang = cp_unit_from_cp2k(x_data%potential_parameter%cutoff_radius, "angstrom")
2882 WRITE (iw, '(T3,A,T61,F20.10)') &
2883 "HFX_INFO| Cutoff Radius [angstrom]: ", rc_ang
2884 END SELECT
2885
2886 END IF
2887 IF (x_data%do_hfx_ri) THEN
2888 CALL hfx_print_ri_info(x_data%ri_data, hfx_section)
2889 ELSE
2890 CALL hfx_print_std_info(x_data, hfx_section)
2891 END IF
2892
2893 CALL cp_print_key_finished_output(iw, logger, hfx_section, &
2894 "HF_INFO")
2895 END SUBROUTINE hfx_print_info
2896
2897! **************************************************************************************************
2898!> \brief ...
2899!> \param DATA ...
2900!> \param memory_usage ...
2901! **************************************************************************************************
2902 SUBROUTINE dealloc_containers(DATA, memory_usage)
2903 TYPE(hfx_compression_type) :: data
2904 INTEGER :: memory_usage
2905
2906 INTEGER :: bin, i
2907
2908 DO bin = 1, SIZE(data%maxval_container)
2909 CALL hfx_init_container(data%maxval_container(bin), memory_usage, &
2910 .false.)
2911 DEALLOCATE (data%maxval_container(bin)%first)
2912 END DO
2913 DEALLOCATE (data%maxval_container)
2914 DEALLOCATE (data%maxval_cache)
2915
2916 DO bin = 1, SIZE(data%integral_containers, 2)
2917 DO i = 1, 64
2918 CALL hfx_init_container(data%integral_containers(i, bin), memory_usage, &
2919 .false.)
2920 DEALLOCATE (data%integral_containers(i, bin)%first)
2921 END DO
2922 END DO
2923 DEALLOCATE (data%integral_containers)
2924
2925 DEALLOCATE (data%integral_caches)
2926
2927 END SUBROUTINE dealloc_containers
2928
2929! **************************************************************************************************
2930!> \brief ...
2931!> \param DATA ...
2932!> \param bin_size ...
2933! **************************************************************************************************
2934 SUBROUTINE alloc_containers(DATA, bin_size)
2935 TYPE(hfx_compression_type) :: data
2936 INTEGER, INTENT(IN) :: bin_size
2937
2938 INTEGER :: bin, i
2939
2940 ALLOCATE (data%maxval_cache(bin_size))
2941 DO bin = 1, bin_size
2942 data%maxval_cache(bin)%element_counter = 1
2943 END DO
2944 ALLOCATE (data%maxval_container(bin_size))
2945 DO bin = 1, bin_size
2946 ALLOCATE (data%maxval_container(bin)%first)
2947 data%maxval_container(bin)%first%prev => null()
2948 data%maxval_container(bin)%first%next => null()
2949 data%maxval_container(bin)%current => data%maxval_container(bin)%first
2950 data%maxval_container(bin)%current%data = 0
2951 data%maxval_container(bin)%element_counter = 1
2952 END DO
2953
2954 ALLOCATE (data%integral_containers(64, bin_size))
2955 ALLOCATE (data%integral_caches(64, bin_size))
2956
2957 DO bin = 1, bin_size
2958 DO i = 1, 64
2959 data%integral_caches(i, bin)%element_counter = 1
2960 data%integral_caches(i, bin)%data = 0
2961 ALLOCATE (data%integral_containers(i, bin)%first)
2962 data%integral_containers(i, bin)%first%prev => null()
2963 data%integral_containers(i, bin)%first%next => null()
2964 data%integral_containers(i, bin)%current => data%integral_containers(i, bin)%first
2965 data%integral_containers(i, bin)%current%data = 0
2966 data%integral_containers(i, bin)%element_counter = 1
2967 END DO
2968 END DO
2969
2970 END SUBROUTINE alloc_containers
2971
2972! **************************************************************************************************
2973!> \brief Compares the non-technical parts of two HFX input section and check whether they are the same
2974!> Ignore things that would not change results (MEMORY, LOAD_BALANCE)
2975!> \param hfx_section1 ...
2976!> \param hfx_section2 ...
2977!> \param is_identical ...
2978!> \param same_except_frac ...
2979!> \return ...
2980! **************************************************************************************************
2981 SUBROUTINE compare_hfx_sections(hfx_section1, hfx_section2, is_identical, same_except_frac)
2982
2983 TYPE(section_vals_type), POINTER :: hfx_section1, hfx_section2
2984 LOGICAL, INTENT(OUT) :: is_identical
2985 LOGICAL, INTENT(OUT), OPTIONAL :: same_except_frac
2986
2987 CHARACTER(LEN=default_path_length) :: cval1, cval2
2988 INTEGER :: irep, ival1, ival2, n_rep_hf1, n_rep_hf2
2989 LOGICAL :: lval1, lval2
2990 REAL(dp) :: rval1, rval2
2991 TYPE(section_vals_type), POINTER :: hfx_sub_section1, hfx_sub_section2
2992
2993 is_identical = .true.
2994 IF (PRESENT(same_except_frac)) same_except_frac = .false.
2995
2996 CALL section_vals_get(hfx_section1, n_repetition=n_rep_hf1)
2997 CALL section_vals_get(hfx_section2, n_repetition=n_rep_hf2)
2998 is_identical = n_rep_hf1 == n_rep_hf2
2999 IF (.NOT. is_identical) RETURN
3000
3001 DO irep = 1, n_rep_hf1
3002 CALL section_vals_val_get(hfx_section1, "PW_HFX", l_val=lval1, i_rep_section=irep)
3003 CALL section_vals_val_get(hfx_section2, "PW_HFX", l_val=lval2, i_rep_section=irep)
3004 IF (lval1 .NEQV. lval2) is_identical = .false.
3005
3006 CALL section_vals_val_get(hfx_section1, "PW_HFX_BLOCKSIZE", i_val=ival1, i_rep_section=irep)
3007 CALL section_vals_val_get(hfx_section2, "PW_HFX_BLOCKSIZE", i_val=ival2, i_rep_section=irep)
3008 IF (ival1 /= ival2) is_identical = .false.
3009
3010 CALL section_vals_val_get(hfx_section1, "TREAT_LSD_IN_CORE", l_val=lval1, i_rep_section=irep)
3011 CALL section_vals_val_get(hfx_section2, "TREAT_LSD_IN_CORE", l_val=lval2, i_rep_section=irep)
3012 IF (lval1 .NEQV. lval2) is_identical = .false.
3013
3014 hfx_sub_section1 => section_vals_get_subs_vals(hfx_section1, "INTERACTION_POTENTIAL", i_rep_section=irep)
3015 hfx_sub_section2 => section_vals_get_subs_vals(hfx_section2, "INTERACTION_POTENTIAL", i_rep_section=irep)
3016
3017 CALL section_vals_val_get(hfx_sub_section1, "OMEGA", r_val=rval1, i_rep_section=irep)
3018 CALL section_vals_val_get(hfx_sub_section2, "OMEGA", r_val=rval2, i_rep_section=irep)
3019 IF (abs(rval1 - rval2) > epsilon(1.0_dp)) is_identical = .false.
3020
3021 CALL section_vals_val_get(hfx_sub_section1, "POTENTIAL_TYPE", i_val=ival1, i_rep_section=irep)
3022 CALL section_vals_val_get(hfx_sub_section2, "POTENTIAL_TYPE", i_val=ival2, i_rep_section=irep)
3023 IF (ival1 /= ival2) is_identical = .false.
3024 IF (.NOT. is_identical) RETURN
3025
3026 IF (ival1 == do_potential_truncated .OR. ival1 == do_potential_mix_cl_trunc) THEN
3027 CALL section_vals_val_get(hfx_sub_section1, "CUTOFF_RADIUS", r_val=rval1, i_rep_section=irep)
3028 CALL section_vals_val_get(hfx_sub_section2, "CUTOFF_RADIUS", r_val=rval2, i_rep_section=irep)
3029 IF (abs(rval1 - rval2) > epsilon(1.0_dp)) is_identical = .false.
3030
3031 CALL section_vals_val_get(hfx_sub_section1, "T_C_G_DATA", c_val=cval1, i_rep_section=irep)
3032 CALL section_vals_val_get(hfx_sub_section2, "T_C_G_DATA", c_val=cval2, i_rep_section=irep)
3033 IF (cval1 /= cval2) is_identical = .false.
3034 END IF
3035
3036 CALL section_vals_val_get(hfx_sub_section1, "SCALE_COULOMB", r_val=rval1, i_rep_section=irep)
3037 CALL section_vals_val_get(hfx_sub_section2, "SCALE_COULOMB", r_val=rval2, i_rep_section=irep)
3038 IF (abs(rval1 - rval2) > epsilon(1.0_dp)) is_identical = .false.
3039
3040 CALL section_vals_val_get(hfx_sub_section1, "SCALE_GAUSSIAN", r_val=rval1, i_rep_section=irep)
3041 CALL section_vals_val_get(hfx_sub_section2, "SCALE_GAUSSIAN", r_val=rval2, i_rep_section=irep)
3042 IF (abs(rval1 - rval2) > epsilon(1.0_dp)) is_identical = .false.
3043
3044 CALL section_vals_val_get(hfx_sub_section1, "SCALE_LONGRANGE", r_val=rval1, i_rep_section=irep)
3045 CALL section_vals_val_get(hfx_sub_section2, "SCALE_LONGRANGE", r_val=rval2, i_rep_section=irep)
3046 IF (abs(rval1 - rval2) > epsilon(1.0_dp)) is_identical = .false.
3047
3048 hfx_sub_section1 => section_vals_get_subs_vals(hfx_section1, "PERIODIC", i_rep_section=irep)
3049 hfx_sub_section2 => section_vals_get_subs_vals(hfx_section2, "PERIODIC", i_rep_section=irep)
3050
3051 CALL section_vals_val_get(hfx_sub_section1, "NUMBER_OF_SHELLS", i_val=ival1, i_rep_section=irep)
3052 CALL section_vals_val_get(hfx_sub_section2, "NUMBER_OF_SHELLS", i_val=ival2, i_rep_section=irep)
3053 IF (ival1 /= ival2) is_identical = .false.
3054
3055 hfx_sub_section1 => section_vals_get_subs_vals(hfx_section1, "RI", i_rep_section=irep)
3056 hfx_sub_section2 => section_vals_get_subs_vals(hfx_section2, "RI", i_rep_section=irep)
3057
3058 CALL section_vals_val_get(hfx_sub_section1, "_SECTION_PARAMETERS_", l_val=lval1, i_rep_section=irep)
3059 CALL section_vals_val_get(hfx_sub_section2, "_SECTION_PARAMETERS_", l_val=lval2, i_rep_section=irep)
3060 IF (lval1 .NEQV. lval2) is_identical = .false.
3061
3062 CALL section_vals_val_get(hfx_sub_section1, "CUTOFF_RADIUS", r_val=rval1, i_rep_section=irep)
3063 CALL section_vals_val_get(hfx_sub_section2, "CUTOFF_RADIUS", r_val=rval2, i_rep_section=irep)
3064 IF (abs(rval1 - rval2) > epsilon(1.0_dp)) is_identical = .false.
3065
3066 CALL section_vals_val_get(hfx_sub_section1, "EPS_EIGVAL", r_val=rval1, i_rep_section=irep)
3067 CALL section_vals_val_get(hfx_sub_section2, "EPS_EIGVAL", r_val=rval2, i_rep_section=irep)
3068 IF (abs(rval1 - rval2) > epsilon(1.0_dp)) is_identical = .false.
3069
3070 CALL section_vals_val_get(hfx_sub_section1, "EPS_FILTER", r_val=rval1, i_rep_section=irep)
3071 CALL section_vals_val_get(hfx_sub_section2, "EPS_FILTER", r_val=rval2, i_rep_section=irep)
3072 IF (abs(rval1 - rval2) > epsilon(1.0_dp)) is_identical = .false.
3073
3074 CALL section_vals_val_get(hfx_sub_section1, "EPS_FILTER_2C", r_val=rval1, i_rep_section=irep)
3075 CALL section_vals_val_get(hfx_sub_section2, "EPS_FILTER_2C", r_val=rval2, i_rep_section=irep)
3076 IF (abs(rval1 - rval2) > epsilon(1.0_dp)) is_identical = .false.
3077
3078 CALL section_vals_val_get(hfx_sub_section1, "EPS_FILTER_MO", r_val=rval1, i_rep_section=irep)
3079 CALL section_vals_val_get(hfx_sub_section2, "EPS_FILTER_MO", r_val=rval2, i_rep_section=irep)
3080 IF (abs(rval1 - rval2) > epsilon(1.0_dp)) is_identical = .false.
3081
3082 CALL section_vals_val_get(hfx_sub_section1, "EPS_PGF_ORB", r_val=rval1, i_rep_section=irep)
3083 CALL section_vals_val_get(hfx_sub_section2, "EPS_PGF_ORB", r_val=rval2, i_rep_section=irep)
3084 IF (abs(rval1 - rval2) > epsilon(1.0_dp)) is_identical = .false.
3085
3086 CALL section_vals_val_get(hfx_sub_section1, "MAX_BLOCK_SIZE_MO", i_val=ival1, i_rep_section=irep)
3087 CALL section_vals_val_get(hfx_sub_section2, "MAX_BLOCK_SIZE_MO", i_val=ival2, i_rep_section=irep)
3088 IF (ival1 /= ival2) is_identical = .false.
3089
3090 CALL section_vals_val_get(hfx_sub_section1, "MIN_BLOCK_SIZE", i_val=ival1, i_rep_section=irep)
3091 CALL section_vals_val_get(hfx_sub_section2, "MIN_BLOCK_SIZE", i_val=ival2, i_rep_section=irep)
3092 IF (ival1 /= ival2) is_identical = .false.
3093
3094 CALL section_vals_val_get(hfx_sub_section1, "OMEGA", r_val=rval1, i_rep_section=irep)
3095 CALL section_vals_val_get(hfx_sub_section2, "OMEGA", r_val=rval2, i_rep_section=irep)
3096 IF (abs(rval1 - rval2) > epsilon(1.0_dp)) is_identical = .false.
3097
3098 CALL section_vals_val_get(hfx_sub_section1, "RI_FLAVOR", i_val=ival1, i_rep_section=irep)
3099 CALL section_vals_val_get(hfx_sub_section2, "RI_FLAVOR", i_val=ival2, i_rep_section=irep)
3100 IF (ival1 /= ival2) is_identical = .false.
3101
3102 CALL section_vals_val_get(hfx_sub_section1, "RI_METRIC", i_val=ival1, i_rep_section=irep)
3103 CALL section_vals_val_get(hfx_sub_section2, "RI_METRIC", i_val=ival2, i_rep_section=irep)
3104 IF (ival1 /= ival2) is_identical = .false.
3105
3106 hfx_sub_section1 => section_vals_get_subs_vals(hfx_section1, "SCREENING", i_rep_section=irep)
3107 hfx_sub_section2 => section_vals_get_subs_vals(hfx_section2, "SCREENING", i_rep_section=irep)
3108
3109 CALL section_vals_val_get(hfx_sub_section1, "EPS_SCHWARZ", r_val=rval1, i_rep_section=irep)
3110 CALL section_vals_val_get(hfx_sub_section2, "EPS_SCHWARZ", r_val=rval2, i_rep_section=irep)
3111 IF (abs(rval1 - rval2) > epsilon(1.0_dp)) is_identical = .false.
3112
3113 CALL section_vals_val_get(hfx_sub_section1, "EPS_SCHWARZ_FORCES", r_val=rval1, i_rep_section=irep)
3114 CALL section_vals_val_get(hfx_sub_section2, "EPS_SCHWARZ_FORCES", r_val=rval2, i_rep_section=irep)
3115 IF (abs(rval1 - rval2) > epsilon(1.0_dp)) is_identical = .false.
3116
3117 CALL section_vals_val_get(hfx_sub_section1, "P_SCREEN_CORRECTION_FACTOR", r_val=rval1, i_rep_section=irep)
3118 CALL section_vals_val_get(hfx_sub_section2, "P_SCREEN_CORRECTION_FACTOR", r_val=rval2, i_rep_section=irep)
3119 IF (abs(rval1 - rval2) > epsilon(1.0_dp)) is_identical = .false.
3120
3121 CALL section_vals_val_get(hfx_sub_section1, "SCREEN_ON_INITIAL_P", l_val=lval1, i_rep_section=irep)
3122 CALL section_vals_val_get(hfx_sub_section2, "SCREEN_ON_INITIAL_P", l_val=lval2, i_rep_section=irep)
3123 IF (lval1 .NEQV. lval2) is_identical = .false.
3124
3125 CALL section_vals_val_get(hfx_sub_section1, "SCREEN_P_FORCES", l_val=lval1, i_rep_section=irep)
3126 CALL section_vals_val_get(hfx_sub_section2, "SCREEN_P_FORCES", l_val=lval2, i_rep_section=irep)
3127 IF (lval1 .NEQV. lval2) is_identical = .false.
3128
3129 END DO
3130
3131 !Test of the fraction
3132 IF (is_identical) THEN
3133 DO irep = 1, n_rep_hf1
3134 CALL section_vals_val_get(hfx_section1, "FRACTION", r_val=rval1, i_rep_section=irep)
3135 CALL section_vals_val_get(hfx_section2, "FRACTION", r_val=rval2, i_rep_section=irep)
3136 IF (abs(rval1 - rval2) > epsilon(1.0_dp)) is_identical = .false.
3137 END DO
3138
3139 IF (PRESENT(same_except_frac)) THEN
3140 IF (.NOT. is_identical) same_except_frac = .true.
3141 END IF
3142 END IF
3143
3144 END SUBROUTINE compare_hfx_sections
3145
3146END MODULE hfx_types
3147
ncoset
static GRID_HOST_DEVICE int ncoset(const int l)
Number of Cartesian orbitals up to given angular momentum quantum.
Definition grid_common.h:76
idx
static GRID_HOST_DEVICE int idx(const orbital a)
Return coset index of given orbital angular momentum.
Definition grid_common.h:156
atomic_kind_types
Define the atomic kind types and their sub types.
Definition atomic_kind_types.F:23
atomic_kind_types::get_atomic_kind_set
subroutine, public get_atomic_kind_set(atomic_kind_set, atom_of_kind, kind_of, natom_of_kind, maxatom, natom, nshell, fist_potential_present, shell_present, shell_adiabatic, shell_check_distance, damping_present)
Get attributes of an atomic kind set.
Definition atomic_kind_types.F:223
atomic_kind_types::get_atomic_kind
subroutine, public get_atomic_kind(atomic_kind, fist_potential, element_symbol, name, mass, kind_number, natom, atom_list, rcov, rvdw, z, qeff, apol, cpol, mm_radius, shell, shell_active, damping)
Get attributes of an atomic kind.
Definition atomic_kind_types.F:138
basis_set_types
Definition basis_set_types.F:15
basis_set_types::get_gto_basis_set
subroutine, public get_gto_basis_set(gto_basis_set, name, aliases, norm_type, kind_radius, ncgf, nset, nsgf, cgf_symbol, sgf_symbol, norm_cgf, set_radius, lmax, lmin, lx, ly, lz, m, ncgf_set, npgf, nsgf_set, nshell, cphi, pgf_radius, sphi, scon, zet, first_cgf, first_sgf, l, last_cgf, last_sgf, n, gcc, maxco, maxl, maxpgf, maxsgf_set, maxshell, maxso, nco_sum, npgf_sum, nshell_sum, maxder, short_kind_radius, npgf_seg_sum)
...
Definition basis_set_types.F:631
bibliography
collects all references to literature in CP2K as new algorithms / method are included from literature...
Definition bibliography.F:21
bibliography::guidon2008
integer, save, public guidon2008
Definition bibliography.F:36
bibliography::guidon2009
integer, save, public guidon2009
Definition bibliography.F:36
bibliography::bussy2023
integer, save, public bussy2023
Definition bibliography.F:36
cell_types
Handles all functions related to the CELL.
Definition cell_types.F:15
cell_types::scaled_to_real
subroutine, public scaled_to_real(r, s, cell)
Transform scaled cell coordinates real coordinates. r=h*s.
Definition cell_types.F:521
cell_types::get_cell
subroutine, public get_cell(cell, alpha, beta, gamma, deth, orthorhombic, abc, periodic, h, h_inv, symmetry_id, tag)
Get informations about a simulation cell.
Definition cell_types.F:200
cell_types::plane_distance
real(kind=dp) function, public plane_distance(h, k, l, cell)
Calculate the distance between two lattice planes as defined by a triple of Miller indices (hkl).
Definition cell_types.F:257
cp_array_utils
various utilities that regard array of different kinds: output, allocation,... maybe it is not a good...
Definition cp_array_utils.F:18
cp_control_types
Defines control structures, which contain the parameters and the settings for the DFT-based calculati...
Definition cp_control_types.F:12
cp_dbcsr_api
Definition cp_dbcsr_api.F:8
cp_dbcsr_api::dbcsr_release
subroutine, public dbcsr_release(matrix)
...
Definition cp_dbcsr_api.F:1132
cp_files
Utility routines to open and close files. Tracking of preconnections.
Definition cp_files.F:16
cp_files::open_file
subroutine, public open_file(file_name, file_status, file_form, file_action, file_position, file_pad, unit_number, debug, skip_get_unit_number, file_access)
Opens the requested file using a free unit number.
Definition cp_files.F:311
cp_files::close_file
subroutine, public close_file(unit_number, file_status, keep_preconnection)
Close an open file given by its logical unit number. Optionally, keep the file and unit preconnected.
Definition cp_files.F:122
cp_files::file_exists
logical function, public file_exists(file_name)
Checks if file exists, considering also the file discovery mechanism.
Definition cp_files.F:504
cp_log_handling
various routines to log and control the output. The idea is that decisions about where to log should ...
Definition cp_log_handling.F:41
cp_log_handling::cp_get_default_logger
type(cp_logger_type) function, pointer, public cp_get_default_logger()
returns the default logger
Definition cp_log_handling.F:234
cp_output_handling
routines to handle the output, The idea is to remove the decision of wheter to output and what to out...
Definition cp_output_handling.F:25
cp_output_handling::cp_print_key_unit_nr
integer function, public cp_print_key_unit_nr(logger, basis_section, print_key_path, extension, middle_name, local, log_filename, ignore_should_output, file_form, file_position, file_action, file_status, do_backup, on_file, is_new_file, mpi_io, fout)
...
Definition cp_output_handling.F:853
cp_output_handling::cp_print_key_finished_output
subroutine, public cp_print_key_finished_output(unit_nr, logger, basis_section, print_key_path, local, ignore_should_output, on_file, mpi_io)
should be called after you finish working with a unit obtained with cp_print_key_unit_nr,...
Definition cp_output_handling.F:1063
cp_units
unit conversion facility
Definition cp_units.F:30
cp_units::cp_unit_from_cp2k
real(kind=dp) function, public cp_unit_from_cp2k(value, unit_str, defaults, power)
converts from the internal cp2k units to the given unit
Definition cp_units.F:1178
dbt_api
This is the start of a dbt_api, all publically needed functions are exported here....
Definition dbt_api.F:17
hfx_helpers
Some auxiliary functions and subroutines needed for HFX calculations.
Definition hfx_helpers.F:14
hfx_helpers::count_cells_perd
integer function, public count_cells_perd(shell, perd)
Auxiliary function for creating periodic neighbor cells
Definition hfx_helpers.F:38
hfx_helpers::next_image_cell_perd
subroutine, public next_image_cell_perd(m, perd)
Auxiliary function for creating periodic neighbor cells
Definition hfx_helpers.F:62
hfx_types
Types and set/get functions for HFX.
Definition hfx_types.F:15
hfx_types::hfx_create
subroutine, public hfx_create(x_data, para_env, hfx_section, atomic_kind_set, qs_kind_set, particle_set, dft_control, cell, orb_basis, ri_basis, nelectron_total, nkp_grid)
This routine allocates and initializes all types in hfx_data
Definition hfx_types.F:596
hfx_types::hfx_init_container
subroutine, public hfx_init_container(container, memory_usage, do_disk_storage)
This routine deletes all list entries in a container in order to deallocate the memory.
Definition hfx_types.F:2552
hfx_types::hfx_set_distr_energy
subroutine, public hfx_set_distr_energy(ptr_to_distr, x_data)
This routine stores the data obtained from the load balance routine for the energy
Definition hfx_types.F:2597
hfx_types::hfx_set_distr_forces
subroutine, public hfx_set_distr_forces(ptr_to_distr, x_data)
This routine stores the data obtained from the load balance routine for the forces
Definition hfx_types.F:2617
hfx_types::max_atom_block
integer, parameter, public max_atom_block
Definition hfx_types.F:118
hfx_types::parse_memory_section
subroutine, public parse_memory_section(memory_parameter, hf_sub_section, storage_id, i_thread, n_threads, para_env, irep, skip_disk, skip_in_core_forces)
Parses the memory section
Definition hfx_types.F:1838
hfx_types::hfx_release_basis_types
subroutine, public hfx_release_basis_types(basis_parameter)
...
Definition hfx_types.F:1806
hfx_types::init_t_c_g0_lmax
integer, save, public init_t_c_g0_lmax
Definition hfx_types.F:135
hfx_types::log_zero
real(dp), parameter, public log_zero
Definition hfx_types.F:120
hfx_types::max_images
integer, parameter, public max_images
Definition hfx_types.F:119
hfx_types::hfx_release
subroutine, public hfx_release(x_data)
This routine deallocates all data structures
Definition hfx_types.F:1930
hfx_types::alloc_containers
subroutine, public alloc_containers(data, bin_size)
...
Definition hfx_types.F:2935
hfx_types::hfx_create_neighbor_cells
subroutine, public hfx_create_neighbor_cells(x_data, pbc_shells, cell, i_thread, nkp_grid)
This routine computes the neighbor cells that are taken into account in periodic runs
Definition hfx_types.F:2074
hfx_types::dealloc_containers
subroutine, public dealloc_containers(data, memory_usage)
...
Definition hfx_types.F:2903
hfx_types::hfx_create_basis_types
subroutine, public hfx_create_basis_types(basis_parameter, basis_info, qs_kind_set, basis_type)
This routine allocates and initializes the basis_info and basis_parameter types
Definition hfx_types.F:1680
hfx_types::hfx_ri_init
subroutine, public hfx_ri_init(ri_data, qs_kind_set, particle_set, atomic_kind_set, para_env)
...
Definition hfx_types.F:1232
hfx_types::compare_hfx_sections
subroutine, public compare_hfx_sections(hfx_section1, hfx_section2, is_identical, same_except_frac)
Compares the non-technical parts of two HFX input section and check whether they are the same Ignore ...
Definition hfx_types.F:2982
hfx_types::mul_fact
real(kind=dp), dimension(0:10), parameter, public mul_fact
Definition hfx_types.F:122
hfx_types::powell_min_log
real(dp), parameter, public powell_min_log
Definition hfx_types.F:121
hfx_types::hfx_reset_memory_usage_counter
subroutine, public hfx_reset_memory_usage_counter(memory_parameter, subtr_size_mb)
resets the maximum memory usage for a HFX calculation subtracting all relevant buffers from the input...
Definition hfx_types.F:2638
hfx_types::hfx_ri_release
subroutine, public hfx_ri_release(ri_data, write_stats)
...
Definition hfx_types.F:1489
input_constants
collects all constants needed in input so that they can be used without circular dependencies
Definition input_constants.F:17
input_constants::hfx_ri_do_2c_diag
integer, parameter, public hfx_ri_do_2c_diag
Definition input_constants.F:844
input_constants::do_potential_mix_cl
integer, parameter, public do_potential_mix_cl
Definition input_constants.F:818
input_constants::do_potential_gaussian
integer, parameter, public do_potential_gaussian
Definition input_constants.F:818
input_constants::do_potential_truncated
integer, parameter, public do_potential_truncated
Definition input_constants.F:818
input_constants::do_potential_mix_lg
integer, parameter, public do_potential_mix_lg
Definition input_constants.F:818
input_constants::do_potential_id
integer, parameter, public do_potential_id
Definition input_constants.F:818
input_constants::hfx_ri_do_2c_iter
integer, parameter, public hfx_ri_do_2c_iter
Definition input_constants.F:844
input_constants::do_hfx_auto_shells
integer, parameter, public do_hfx_auto_shells
Definition input_constants.F:831
input_constants::do_potential_coulomb
integer, parameter, public do_potential_coulomb
Definition input_constants.F:818
input_constants::do_potential_short
integer, parameter, public do_potential_short
Definition input_constants.F:818
input_constants::do_potential_mix_cl_trunc
integer, parameter, public do_potential_mix_cl_trunc
Definition input_constants.F:818
input_constants::do_potential_long
integer, parameter, public do_potential_long
Definition input_constants.F:818
input_cp2k_hfx
function that builds the hartree fock exchange section of the input
Definition input_cp2k_hfx.F:14
input_cp2k_hfx::ri_pmat
integer, parameter, public ri_pmat
Definition input_cp2k_hfx.F:44
input_cp2k_hfx::ri_mo
integer, parameter, public ri_mo
Definition input_cp2k_hfx.F:44
input_section_types
objects that represent the structure of input sections and the data contained in an input section
Definition input_section_types.F:15
input_section_types::section_vals_get_subs_vals
recursive type(section_vals_type) function, pointer, public section_vals_get_subs_vals(section_vals, subsection_name, i_rep_section, can_return_null)
returns the values of the requested subsection
Definition input_section_types.F:731
input_section_types::section_vals_get
subroutine, public section_vals_get(section_vals, ref_count, n_repetition, n_subs_vals_rep, section, explicit)
returns various attributes about the section_vals
Definition input_section_types.F:704
input_section_types::section_vals_val_get
subroutine, public section_vals_val_get(section_vals, keyword_name, i_rep_section, i_rep_val, n_rep_val, val, l_val, i_val, r_val, c_val, l_vals, i_vals, r_vals, c_vals, explicit)
returns the requested value
Definition input_section_types.F:1047
kinds
Defines the basic variable types.
Definition kinds.F:23
kinds::int_8
integer, parameter, public int_8
Definition kinds.F:54
kinds::dp
integer, parameter, public dp
Definition kinds.F:34
kinds::default_string_length
integer, parameter, public default_string_length
Definition kinds.F:57
kinds::default_path_length
integer, parameter, public default_path_length
Definition kinds.F:58
libint_2c_3c
2- and 3-center electron repulsion integral routines based on libint2 Currently available operators: ...
Definition libint_2c_3c.F:14
libint_2c_3c::compare_potential_types
pure logical function, public compare_potential_types(potential1, potential2)
Helper function to compare libint_potential_types.
Definition libint_2c_3c.F:1062
libint_wrapper
Interface to the Libint-Library or a c++ wrapper.
Definition libint_wrapper.F:15
libint_wrapper::cp_libint_init_eri1
subroutine, public cp_libint_init_eri1(lib, max_am)
Definition libint_wrapper.F:1116
libint_wrapper::prim_data_f_size
integer, parameter, public prim_data_f_size
Definition libint_wrapper.F:63
libint_wrapper::cp_libint_cleanup_eri1
subroutine, public cp_libint_cleanup_eri1(lib)
Definition libint_wrapper.F:1186
libint_wrapper::cp_libint_static_cleanup
subroutine, public cp_libint_static_cleanup()
Definition libint_wrapper.F:1244
libint_wrapper::cp_libint_init_eri
subroutine, public cp_libint_init_eri(lib, max_am)
Definition libint_wrapper.F:1086
libint_wrapper::cp_libint_static_init
subroutine, public cp_libint_static_init()
Definition libint_wrapper.F:1236
libint_wrapper::cp_libint_cleanup_eri
subroutine, public cp_libint_cleanup_eri(lib)
Definition libint_wrapper.F:1176
libint_wrapper::cp_libint_set_contrdepth
subroutine, public cp_libint_set_contrdepth(lib, contrdepth)
Definition libint_wrapper.F:1098
machine
Machine interface based on Fortran 2003 and POSIX.
Definition machine.F:17
machine::m_getcwd
subroutine, public m_getcwd(curdir)
...
Definition machine.F:619
machine::m_chdir
subroutine, public m_chdir(dir, ierror)
...
Definition machine.F:648
mathlib
Collection of simple mathematical functions and subroutines.
Definition mathlib.F:15
mathlib::erfc_cutoff
subroutine, public erfc_cutoff(eps, omg, r_cutoff)
compute a truncation radius for the shortrange operator
Definition mathlib.F:1694
message_passing
Interface to the message passing library MPI.
Definition message_passing.F:23
orbital_pointers
Provides Cartesian and spherical orbital pointers and indices.
Definition orbital_pointers.F:15
orbital_pointers::nco
integer, dimension(:), allocatable, public nco
Definition orbital_pointers.F:42
orbital_pointers::ncoset
integer, dimension(:), allocatable, public ncoset
Definition orbital_pointers.F:42
orbital_pointers::nso
integer, dimension(:), allocatable, public nso
Definition orbital_pointers.F:42
particle_methods
Define methods related to particle_type.
Definition particle_methods.F:14
particle_methods::get_particle_set
subroutine, public get_particle_set(particle_set, qs_kind_set, first_sgf, last_sgf, nsgf, nmao, basis)
Get the components of a particle set.
Definition particle_methods.F:99
particle_types
Define the data structure for the particle information.
Definition particle_types.F:19
physcon
Definition of physical constants:
Definition physcon.F:68
physcon::a_bohr
real(kind=dp), parameter, public a_bohr
Definition physcon.F:136
qs_integral_utils
Some utility functions for the calculation of integrals.
Definition qs_integral_utils.F:14
qs_integral_utils::basis_set_list_setup
subroutine, public basis_set_list_setup(basis_set_list, basis_type, qs_kind_set)
Set up an easy accessible list of the basis sets for all kinds.
Definition qs_integral_utils.F:149
qs_kind_types
Define the quickstep kind type and their sub types.
Definition qs_kind_types.F:23
qs_kind_types::get_qs_kind
subroutine, public get_qs_kind(qs_kind, basis_set, basis_type, ncgf, nsgf, all_potential, tnadd_potential, gth_potential, sgp_potential, upf_potential, cneo_potential, se_parameter, dftb_parameter, xtb_parameter, dftb3_param, zatom, zeff, elec_conf, mao, lmax_dftb, alpha_core_charge, ccore_charge, core_charge, core_charge_radius, paw_proj_set, paw_atom, hard_radius, hard0_radius, max_rad_local, covalent_radius, vdw_radius, gpw_type_forced, harmonics, max_iso_not0, max_s_harm, grid_atom, ngrid_ang, ngrid_rad, lmax_rho0, dft_plus_u_atom, l_of_dft_plus_u, n_of_dft_plus_u, u_minus_j, u_of_dft_plus_u, j_of_dft_plus_u, alpha_of_dft_plus_u, beta_of_dft_plus_u, j0_of_dft_plus_u, occupation_of_dft_plus_u, dispersion, bs_occupation, magnetization, no_optimize, addel, laddel, naddel, orbitals, max_scf, eps_scf, smear, u_ramping, u_minus_j_target, eps_u_ramping, init_u_ramping_each_scf, reltmat, ghost, monovalent, floating, name, element_symbol, pao_basis_size, pao_model_file, pao_potentials, pao_descriptors, nelec)
Get attributes of an atomic kind.
Definition qs_kind_types.F:468
qs_kind_types::get_qs_kind_set
subroutine, public get_qs_kind_set(qs_kind_set, all_potential_present, tnadd_potential_present, gth_potential_present, sgp_potential_present, paw_atom_present, dft_plus_u_atom_present, maxcgf, maxsgf, maxco, maxco_proj, maxgtops, maxlgto, maxlprj, maxnset, maxsgf_set, ncgf, npgf, nset, nsgf, nshell, maxpol, maxlppl, maxlppnl, maxppnl, nelectron, maxder, max_ngrid_rad, max_sph_harm, maxg_iso_not0, lmax_rho0, basis_rcut, basis_type, total_zeff_corr, npgf_seg, cneo_potential_present, nkind_q, natom_q)
Get attributes of an atomic kind set.
Definition qs_kind_types.F:913
qs_tensors_types
Utility methods to build 3-center integral tensors of various types.
Definition qs_tensors_types.F:12
qs_tensors_types::distribution_3d_create
subroutine, public distribution_3d_create(dist_3d, dist1, dist2, dist3, nkind, particle_set, mp_comm_3d, own_comm)
Create a 3d distribution.
Definition qs_tensors_types.F:91
qs_tensors_types::default_block_size
integer, parameter, public default_block_size
Definition qs_tensors_types.F:54
qs_tensors_types::create_2c_tensor
subroutine, public create_2c_tensor(t2c, dist_1, dist_2, pgrid, sizes_1, sizes_2, order, name)
...
Definition qs_tensors_types.F:382
qs_tensors_types::split_block_sizes
subroutine, public split_block_sizes(blk_sizes, blk_sizes_split, max_size)
...
Definition qs_tensors_types.F:428
qs_tensors_types::pgf_block_sizes
subroutine, public pgf_block_sizes(atomic_kind_set, basis, min_blk_size, pgf_blk_sizes)
...
Definition qs_tensors_types.F:464
qs_tensors_types::distribution_3d_destroy
subroutine, public distribution_3d_destroy(dist)
Destroy a 3d distribution.
Definition qs_tensors_types.F:135
qs_tensors_types::create_tensor_batches
subroutine, public create_tensor_batches(sizes, nbatches, starts_array, ends_array, starts_array_block, ends_array_block)
...
Definition qs_tensors_types.F:522
qs_tensors_types::create_3c_tensor
subroutine, public create_3c_tensor(t3c, dist_1, dist_2, dist_3, pgrid, sizes_1, sizes_2, sizes_3, map1, map2, name)
...
Definition qs_tensors_types.F:335
string_utilities
Utilities for string manipulations.
Definition string_utilities.F:16
string_utilities::compress
subroutine, public compress(string, full)
Eliminate multiple space characters in a string. If full is .TRUE., then all spaces are eliminated.
Definition string_utilities.F:3191
t_c_g0
This module computes the basic integrals for the truncated coulomb operator.
Definition t_c_g0.F:57
t_c_g0::free_c0
subroutine, public free_c0()
...
Definition t_c_g0.F:1388
atomic_kind_types::atomic_kind_type
Provides all information about an atomic kind.
Definition atomic_kind_types.F:45
basis_set_types::gto_basis_set_p_type
Definition basis_set_types.F:94
basis_set_types::gto_basis_set_type
Definition basis_set_types.F:72
cell_types::cell_type
Type defining parameters related to the simulation cell.
Definition cell_types.F:60
cp_array_utils::cp_1d_logical_p_type
represent a pointer to a 1d array
Definition cp_array_utils.F:282
cp_control_types::dft_control_type
Definition cp_control_types.F:633
cp_dbcsr_api::dbcsr_type
Definition cp_dbcsr_api.F:176
cp_log_handling::cp_logger_type
type of a logger, at the moment it contains just a print level starting at which level it should be l...
Definition cp_log_handling.F:140
hfx_types::block_ind_type
Definition hfx_types.F:369
hfx_types::hfx_2d_map
Definition hfx_types.F:303
hfx_types::hfx_basis_info_type
Definition hfx_types.F:286
hfx_types::hfx_basis_type
Definition hfx_types.F:265
hfx_types::hfx_block_range_type
Definition hfx_types.F:341
hfx_types::hfx_cache_type
Definition hfx_types.F:243
hfx_types::hfx_cell_type
Definition hfx_types.F:206
hfx_types::hfx_compression_type
Definition hfx_types.F:353
hfx_types::hfx_container_type
Definition hfx_types.F:255
hfx_types::hfx_distribution
Definition hfx_types.F:212
hfx_types::hfx_general_type
Definition hfx_types.F:200
hfx_types::hfx_load_balance_type
Definition hfx_types.F:190
hfx_types::hfx_memory_type
Definition hfx_types.F:159
hfx_types::hfx_p_kind
Definition hfx_types.F:298
hfx_types::hfx_pgf_list
Definition hfx_types.F:320
hfx_types::hfx_pgf_product_list
Definition hfx_types.F:331
hfx_types::hfx_potential_type
Definition hfx_types.F:140
hfx_types::hfx_ri_type
Definition hfx_types.F:373
hfx_types::hfx_screen_coeff_type
Definition hfx_types.F:293
hfx_types::hfx_screening_type
Definition hfx_types.F:151
hfx_types::hfx_task_list_type
Definition hfx_types.F:347
hfx_types::hfx_type
stores some data used in construction of Kohn-Sham matrix
Definition hfx_types.F:511
hfx_types::pair_list_element_type
Definition hfx_types.F:223
hfx_types::pair_list_type
Definition hfx_types.F:237
hfx_types::pair_set_list_type
Definition hfx_types.F:232
input_section_types::section_vals_type
stores the values of a section
Definition input_section_types.F:127
libint_2c_3c::libint_potential_type
Definition libint_2c_3c.F:67
libint_wrapper::cp_libint_t
Definition libint_wrapper.F:69
message_passing::mp_cart_type
Definition message_passing.F:720
message_passing::mp_para_env_type
stores all the informations relevant to an mpi environment
Definition message_passing.F:743
particle_types::particle_type
Definition particle_types.F:35
qs_kind_types::qs_kind_type
Provides all information about a quickstep kind.
Definition qs_kind_types.F:177
qs_tensors_types::distribution_3d_type
Definition qs_tensors_types.F:57