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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 END IF
734 IF (actual_x_data%potential_parameter%potential_type == do_potential_id) THEN
735 actual_x_data%potential_parameter%cutoff_radius = 0.0_dp
736 END IF
737
738 !! LOAD_BALANCE section
739 hf_sub_section => section_vals_get_subs_vals(hfx_section, "LOAD_BALANCE", i_rep_section=irep)
740 CALL section_vals_val_get(hf_sub_section, "NBINS", i_val=int_val)
741 actual_x_data%load_balance_parameter%nbins = max(1, int_val)
742 actual_x_data%load_balance_parameter%blocks_initialized = .false.
743
744 CALL section_vals_val_get(hf_sub_section, "RANDOMIZE", l_val=logic_val)
745 actual_x_data%load_balance_parameter%do_randomize = logic_val
746
747 actual_x_data%load_balance_parameter%rtp_redistribute = .false.
748 IF (ASSOCIATED(dft_control%rtp_control)) &
749 actual_x_data%load_balance_parameter%rtp_redistribute = dft_control%rtp_control%hfx_redistribute
750
751 CALL section_vals_val_get(hf_sub_section, "BLOCK_SIZE", i_val=int_val)
752 ! negative values ask for a computed default
753 IF (int_val <= 0) THEN
754 ! this gives a reasonable number of blocks for binning, yet typically results in blocking.
755 int_val = ceiling(0.1_dp*natom/ &
756 REAL(actual_x_data%load_balance_parameter%nbins*n_threads*para_env%num_pe, kind=dp)**(0.25_dp))
757 END IF
758 ! at least 1 atom per block, and avoid overly large blocks
759 actual_x_data%load_balance_parameter%block_size = min(max_atom_block, max(1, int_val))
760
761 CALL hfx_create_basis_types(actual_x_data%basis_parameter, actual_x_data%basis_info, qs_kind_set, &
762 orb_basis_type)
763
764!!**************************************************************************************************
765!! ** !! ** This code writes the contraction routines
766!! ** !! ** Very UGLY: BASIS_SET has to be 1 primitive and lmin=lmax=l. For g-functions
767!! ** !! **
768!! ** !! ** 1 4 4 1 1
769!! ** !! ** 1.0 1.0
770!! ** !! **
771!! ** k = max_am - 1
772!! ** write(filename,'(A,I0,A)') "sphi",k+1,"a"
773!! ** OPEN(UNIT=31415,FILE=filename)
774!! ** DO i=ncoset(k)+1,SIZE(sphi_a,1)
775!! ** DO j=1,SIZE(sphi_a,2)
776!! ** IF( sphi_a(i,j) /= 0.0_dp) THEN
777!! ** write(31415,'(A,I0,A,I0,A,I0,A,I0,A,I0,A)') "buffer1(i+imax*(",&
778!! ** j,&
779!! ** "-1)) = buffer1(i+imax*(",&
780!! ** j,&
781!! ** "-1)) + work(",&
782!! ** i-ncoset(k),&
783!! ** "+(i-1)*kmax) * sphi_a(",&
784!! ** i-ncoset(k),&
785!! ** ",",&
786!! ** j,&
787!! ** "+s_offset_a1)"
788!! ** END IF
789!! ** END DO
790!! ** END DO
791!! ** CLOSE(UNIT=31415)
792!! ** write(filename,'(A,I0,A)') "sphi",k+1,"b"
793!! ** OPEN(UNIT=31415,FILE=filename)
794!! ** DO i=ncoset(k)+1,SIZE(sphi_a,1)
795!! ** DO j=1,SIZE(sphi_a,2)
796!! ** IF( sphi_a(i,j) /= 0.0_dp) THEN
797!! ** write(31415,'(A,I0,A,I0,A,I0,A,I0,A,I0,A)') "buffer2(i+imax*(",&
798!! ** j,&
799!! ** "-1)) = buffer2(i+imax*(",&
800!! ** j,&
801!! ** "-1)) + buffer1(",&
802!! ** i-ncoset(k),&
803!! ** "+(i-1)*kmax) * sphi_b(",&
804!! ** i-ncoset(k),&
805!! ** ",",&
806!! ** j,&
807!! ** "+s_offset_b1)"
808!! **
809!! ** END IF
810!! ** END DO
811!! ** END DO
812!! ** CLOSE(UNIT=31415)
813!! ** write(filename,'(A,I0,A)') "sphi",k+1,"c"
814!! ** OPEN(UNIT=31415,FILE=filename)
815!! ** DO i=ncoset(k)+1,SIZE(sphi_a,1)
816!! ** DO j=1,SIZE(sphi_a,2)
817!! ** IF( sphi_a(i,j) /= 0.0_dp) THEN
818!! ** write(31415,'(A,I0,A,I0,A,I0,A,I0,A,I0,A)') "buffer1(i+imax*(",&
819!! ** j,&
820!! ** "-1)) = buffer1(i+imax*(",&
821!! ** j,&
822!! ** "-1)) + buffer2(",&
823!! ** i-ncoset(k),&
824!! ** "+(i-1)*kmax) * sphi_c(",&
825!! ** i-ncoset(k),&
826!! ** ",",&
827!! ** j,&
828!! ** "+s_offset_c1)"
829!! **
830!! ** END IF
831!! ** END DO
832!! ** END DO
833!! ** CLOSE(UNIT=31415)
834!! ** write(filename,'(A,I0,A)') "sphi",k+1,"d"
835!! ** OPEN(UNIT=31415,FILE=filename)
836!! ** DO i=ncoset(k)+1,SIZE(sphi_a,1)
837!! ** DO j=1,SIZE(sphi_a,2)
838!! ** IF( sphi_a(i,j) /= 0.0_dp) THEN
839!! **
840!! **
841!! ** write(31415,'(A,I0,A)') "primitives(s_offset_a1+i3, s_offset_b1+i2, s_offset_c1+i1, s_offset_d1+",&
842!! ** j,")= &"
843!! ** write(31415,'(A,I0,A)') "primitives(s_offset_a1+i3, s_offset_b1+i2, s_offset_c1+i1, s_offset_d1+",&
844!! ** j,")+ &"
845!! ** write(31415,'(A,I0,A,I0,A,I0,A)') "buffer1(",&
846!! ** i-ncoset(k),&
847!! ** "+(i-1)*kmax) * sphi_d(",&
848!! ** i-ncoset(k),&
849!! ** ",",&
850!! ** j,&
851!! ** "+s_offset_d1)"
852!! **
853!! **
854!! ** END IF
855!! ** END DO
856!! ** END DO
857!! ** CLOSE(UNIT=31415)
858!! ** stop
859!! *************************************************************************************************************************
860
861 IF (actual_x_data%periodic_parameter%do_periodic) THEN
862 hf_pbc_section => section_vals_get_subs_vals(hfx_section, "PERIODIC", i_rep_section=irep)
863 CALL section_vals_val_get(hf_pbc_section, "NUMBER_OF_SHELLS", i_val=pbc_shells)
864 actual_x_data%periodic_parameter%number_of_shells_from_input = pbc_shells
865 ALLOCATE (actual_x_data%neighbor_cells(1))
866 CALL hfx_create_neighbor_cells(actual_x_data, pbc_shells, cell, i_thread, nkp_grid=nkp_grid)
867 ELSE
868 ALLOCATE (actual_x_data%neighbor_cells(1))
869 ! ** Initialize this guy to enable non periodic stress regtests
870 actual_x_data%periodic_parameter%R_max_stress = 1.0_dp
871 END IF
872
873 nkind = SIZE(qs_kind_set, 1)
874 max_set = actual_x_data%basis_info%max_set
875
876 !! ** This guy is allocated on the master thread only
877 IF (i_thread == 1) THEN
878 ALLOCATE (actual_x_data%is_assoc_atomic_block(natom, natom))
879 ALLOCATE (actual_x_data%atomic_block_offset(natom, natom))
880 ALLOCATE (actual_x_data%set_offset(max_set, max_set, nkind, nkind))
881 ALLOCATE (actual_x_data%block_offset(para_env%num_pe + 1))
882 END IF
883
884 ALLOCATE (actual_x_data%distribution_forces(1))
885 ALLOCATE (actual_x_data%distribution_energy(1))
886
887 actual_x_data%memory_parameter%size_p_screen = 0_int_8
888 IF (i_thread == 1) THEN
889 ALLOCATE (actual_x_data%atomic_pair_list(natom, natom))
890 ALLOCATE (actual_x_data%atomic_pair_list_forces(natom, natom))
891 END IF
892
893 IF (actual_x_data%screening_parameter%do_initial_p_screening .OR. &
894 actual_x_data%screening_parameter%do_p_screening_forces) THEN
895 !! ** This guy is allocated on the master thread only
896 IF (i_thread == 1) THEN
897 ALLOCATE (actual_x_data%pmax_atom(natom, natom))
898 ALLOCATE (actual_x_data%initial_p(nkind*(nkind + 1)/2))
899 i = 1
900 DO ikind = 1, nkind
901 CALL get_atomic_kind(atomic_kind_set(ikind), natom=natom_a)
902 nseta = actual_x_data%basis_parameter(ikind)%nset
903 DO jkind = ikind, nkind
904 CALL get_atomic_kind(atomic_kind_set(jkind), natom=natom_b)
905 nsetb = actual_x_data%basis_parameter(jkind)%nset
906 ALLOCATE (actual_x_data%initial_p(i)%p_kind(nseta, nsetb, natom_a, natom_b))
907 actual_x_data%memory_parameter%size_p_screen = &
908 actual_x_data%memory_parameter%size_p_screen + nseta*nsetb*natom_a*natom_b
909 i = i + 1
910 END DO
911 END DO
912
913 ALLOCATE (actual_x_data%pmax_atom_forces(natom, natom))
914 ALLOCATE (actual_x_data%initial_p_forces(nkind*(nkind + 1)/2))
915 i = 1
916 DO ikind = 1, nkind
917 CALL get_atomic_kind(atomic_kind_set(ikind), natom=natom_a)
918 nseta = actual_x_data%basis_parameter(ikind)%nset
919 DO jkind = ikind, nkind
920 CALL get_atomic_kind(atomic_kind_set(jkind), natom=natom_b)
921 nsetb = actual_x_data%basis_parameter(jkind)%nset
922 ALLOCATE (actual_x_data%initial_p_forces(i)%p_kind(nseta, nsetb, natom_a, natom_b))
923 actual_x_data%memory_parameter%size_p_screen = &
924 actual_x_data%memory_parameter%size_p_screen + nseta*nsetb*natom_a*natom_b
925 i = i + 1
926 END DO
927 END DO
928 END IF
929 ALLOCATE (actual_x_data%map_atom_to_kind_atom(natom))
930 CALL get_atomic_kind_set(atomic_kind_set, kind_of=kind_of)
931
932 ALLOCATE (atom2kind(nkind))
933 atom2kind = 0
934 DO iatom = 1, natom
935 ikind = kind_of(iatom)
936 atom2kind(ikind) = atom2kind(ikind) + 1
937 actual_x_data%map_atom_to_kind_atom(iatom) = atom2kind(ikind)
938 END DO
939 DEALLOCATE (kind_of, atom2kind)
940 END IF
941
942 ! ** Initialize libint type
943 CALL cp_libint_static_init()
944 CALL cp_libint_init_eri(actual_x_data%lib, actual_x_data%basis_info%max_am)
945 CALL cp_libint_init_eri1(actual_x_data%lib_deriv, actual_x_data%basis_info%max_am)
946 CALL cp_libint_set_contrdepth(actual_x_data%lib, 1)
947 CALL cp_libint_set_contrdepth(actual_x_data%lib_deriv, 1)
948
949 CALL alloc_containers(actual_x_data%store_ints, 1)
950 CALL alloc_containers(actual_x_data%store_forces, 1)
951
952 actual_x_data%store_ints%maxval_cache_disk%element_counter = 1
953 ALLOCATE (actual_x_data%store_ints%maxval_container_disk)
954 ALLOCATE (actual_x_data%store_ints%maxval_container_disk%first)
955 actual_x_data%store_ints%maxval_container_disk%first%prev => null()
956 actual_x_data%store_ints%maxval_container_disk%first%next => null()
957 actual_x_data%store_ints%maxval_container_disk%current => actual_x_data%store_ints%maxval_container_disk%first
958 actual_x_data%store_ints%maxval_container_disk%current%data = 0
959 actual_x_data%store_ints%maxval_container_disk%element_counter = 1
960 actual_x_data%store_ints%maxval_container_disk%file_counter = 1
961 actual_x_data%store_ints%maxval_container_disk%desc = 'Max_'
962 actual_x_data%store_ints%maxval_container_disk%unit = -1
963 WRITE (actual_x_data%store_ints%maxval_container_disk%filename, '(A,I0,A,A,A)') &
964 trim(actual_x_data%memory_parameter%storage_location), &
965 storage_id, "_", actual_x_data%store_ints%maxval_container_disk%desc, "6"
966 CALL compress(actual_x_data%store_ints%maxval_container_disk%filename, .true.)
967 ALLOCATE (actual_x_data%store_ints%integral_containers_disk(64))
968 DO i = 1, 64
969 actual_x_data%store_ints%integral_caches_disk(i)%element_counter = 1
970 actual_x_data%store_ints%integral_caches_disk(i)%data = 0
971 ALLOCATE (actual_x_data%store_ints%integral_containers_disk(i)%first)
972 actual_x_data%store_ints%integral_containers_disk(i)%first%prev => null()
973 actual_x_data%store_ints%integral_containers_disk(i)%first%next => null()
974 actual_x_data%store_ints%integral_containers_disk(i)%current => &
975 actual_x_data%store_ints%integral_containers_disk(i)%first
976 actual_x_data%store_ints%integral_containers_disk(i)%current%data = 0
977 actual_x_data%store_ints%integral_containers_disk(i)%element_counter = 1
978 actual_x_data%store_ints%integral_containers_disk(i)%file_counter = 1
979 actual_x_data%store_ints%integral_containers_disk(i)%desc = 'Int_'
980 actual_x_data%store_ints%integral_containers_disk(i)%unit = -1
981 WRITE (actual_x_data%store_ints%integral_containers_disk(i)%filename, '(A,I0,A,A,I0)') &
982 trim(actual_x_data%memory_parameter%storage_location), &
983 storage_id, "_", actual_x_data%store_ints%integral_containers_disk(i)%desc, i
984 CALL compress(actual_x_data%store_ints%integral_containers_disk(i)%filename, .true.)
985 END DO
986
987 actual_x_data%b_first_load_balance_energy = .true.
988 actual_x_data%b_first_load_balance_forces = .true.
989
990 hf_sub_section => section_vals_get_subs_vals(hfx_section, "RI", i_rep_section=irep)
991 IF (actual_x_data%do_hfx_ri) THEN
992 cpassert(PRESENT(nelectron_total))
993 ALLOCATE (actual_x_data%ri_data)
994 CALL hfx_ri_init_read_input_from_hfx(actual_x_data%ri_data, actual_x_data, hfx_section, &
995 hf_sub_section, qs_kind_set, &
996 particle_set, atomic_kind_set, dft_control, para_env, irep, &
997 nelectron_total, orb_basis_type, ri_basis_type)
998 END IF
999 END DO
1000 END DO
1001
1002 DO irep = 1, n_rep_hf
1003 actual_x_data => x_data(irep, 1)
1004 CALL hfx_print_info(actual_x_data, hfx_section, irep)
1005 END DO
1006
1007 CALL timestop(handle)
1008
1009 END SUBROUTINE hfx_create
1010
1011! **************************************************************************************************
1012!> \brief Read RI input and initialize RI data for use within Hartree-Fock
1013!> \param ri_data ...
1014!> \param x_data ...
1015!> \param hfx_section ...
1016!> \param ri_section ...
1017!> \param qs_kind_set ...
1018!> \param particle_set ...
1019!> \param atomic_kind_set ...
1020!> \param dft_control ...
1021!> \param para_env ...
1022!> \param irep ...
1023!> \param nelectron_total ...
1024!> \param orb_basis_type ...
1025!> \param ri_basis_type ...
1026! **************************************************************************************************
1027 SUBROUTINE hfx_ri_init_read_input_from_hfx(ri_data, x_data, hfx_section, ri_section, qs_kind_set, &
1028 particle_set, atomic_kind_set, dft_control, para_env, irep, &
1029 nelectron_total, orb_basis_type, ri_basis_type)
1030 TYPE(hfx_ri_type), INTENT(INOUT) :: ri_data
1031 TYPE(hfx_type), INTENT(INOUT) :: x_data
1032 TYPE(section_vals_type), POINTER :: hfx_section, ri_section
1033 TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
1034 TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
1035 TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
1036 TYPE(dft_control_type), POINTER :: dft_control
1037 TYPE(mp_para_env_type) :: para_env
1038 INTEGER, INTENT(IN) :: irep, nelectron_total
1039 CHARACTER(LEN=*) :: orb_basis_type, ri_basis_type
1040
1041 CHARACTER(LEN=*), PARAMETER :: routinen = 'hfx_ri_init_read_input_from_hfx'
1042
1043 CHARACTER(LEN=512) :: error_msg
1044 CHARACTER(LEN=default_path_length) :: char_val, t_c_filename
1045 INTEGER :: handle, unit_nr, unit_nr_dbcsr
1046 TYPE(cp_logger_type), POINTER :: logger
1047 TYPE(section_vals_type), POINTER :: hf_sub_section
1048
1049 CALL timeset(routinen, handle)
1050
1051 NULLIFY (hf_sub_section)
1052
1053 associate(hfx_pot => ri_data%hfx_pot)
1054 hfx_pot%potential_type = x_data%potential_parameter%potential_type
1055 hfx_pot%omega = x_data%potential_parameter%omega
1056 hfx_pot%cutoff_radius = x_data%potential_parameter%cutoff_radius
1057 hfx_pot%scale_coulomb = x_data%potential_parameter%scale_coulomb
1058 hfx_pot%scale_longrange = x_data%potential_parameter%scale_longrange
1059 END associate
1060 ri_data%ri_section => ri_section
1061 ri_data%hfx_section => hfx_section
1062 ri_data%eps_schwarz = x_data%screening_parameter%eps_schwarz
1063 ri_data%eps_schwarz_forces = x_data%screening_parameter%eps_schwarz_forces
1064
1065 logger => cp_get_default_logger()
1066 unit_nr_dbcsr = cp_print_key_unit_nr(logger, ri_data%ri_section, "PRINT%RI_INFO", &
1067 extension=".dbcsrLog")
1068
1069 unit_nr = cp_print_key_unit_nr(logger, ri_data%hfx_section, "HF_INFO", &
1070 extension=".scfLog")
1071
1072 hf_sub_section => section_vals_get_subs_vals(hfx_section, "INTERACTION_POTENTIAL", i_rep_section=irep)
1073 CALL section_vals_val_get(hf_sub_section, "T_C_G_DATA", c_val=char_val)
1074 CALL compress(char_val, .true.)
1075
1076 IF (.NOT. file_exists(char_val)) THEN
1077 WRITE (error_msg, '(A,A,A)') "File not found. Please check T_C_G_DATA "// &
1078 "in the INTERACTION_POTENTIAL section"
1079 cpabort(error_msg)
1080 ELSE
1081 t_c_filename = char_val
1082 END IF
1083
1084 CALL hfx_ri_init_read_input(ri_data, ri_section, qs_kind_set, particle_set, atomic_kind_set, &
1085 orb_basis_type, ri_basis_type, para_env, unit_nr, unit_nr_dbcsr, &
1086 nelectron_total, t_c_filename=t_c_filename)
1087
1088 IF (dft_control%smear .AND. ri_data%flavor == ri_mo) THEN
1089 cpabort("RI_FLAVOR MO is not consistent with smearing. Please use RI_FLAVOR RHO.")
1090 END IF
1091
1092 CALL timestop(handle)
1093
1094 END SUBROUTINE hfx_ri_init_read_input_from_hfx
1095
1096! **************************************************************************************************
1097!> \brief General routine for reading input of RI section and initializing RI data
1098!> \param ri_data ...
1099!> \param ri_section ...
1100!> \param qs_kind_set ...
1101!> \param particle_set ...
1102!> \param atomic_kind_set ...
1103!> \param orb_basis_type ...
1104!> \param ri_basis_type ...
1105!> \param para_env ...
1106!> \param unit_nr unit number of general output
1107!> \param unit_nr_dbcsr unit number for logging DBCSR tensor operations
1108!> \param nelectron_total ...
1109!> \param t_c_filename ...
1110! **************************************************************************************************
1111 SUBROUTINE hfx_ri_init_read_input(ri_data, ri_section, qs_kind_set, &
1112 particle_set, atomic_kind_set, orb_basis_type, ri_basis_type, para_env, &
1113 unit_nr, unit_nr_dbcsr, nelectron_total, t_c_filename)
1114 TYPE(hfx_ri_type), INTENT(INOUT) :: ri_data
1115 TYPE(section_vals_type), POINTER :: ri_section
1116 TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
1117 TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
1118 TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
1119 CHARACTER(LEN=*), INTENT(IN) :: orb_basis_type, ri_basis_type
1120 TYPE(mp_para_env_type) :: para_env
1121 INTEGER, INTENT(IN) :: unit_nr, unit_nr_dbcsr, nelectron_total
1122 CHARACTER(len=*), INTENT(IN), OPTIONAL :: t_c_filename
1123
1124 CHARACTER(LEN=*), PARAMETER :: routinen = 'hfx_ri_init_read_input'
1125
1126 INTEGER :: handle
1127 LOGICAL :: explicit
1128 REAL(dp) :: eps_storage_scaling
1129
1130 CALL timeset(routinen, handle)
1131
1132 CALL section_vals_val_get(ri_section, "EPS_FILTER", r_val=ri_data%filter_eps)
1133 CALL section_vals_val_get(ri_section, "EPS_FILTER_2C", r_val=ri_data%filter_eps_2c)
1134 CALL section_vals_val_get(ri_section, "EPS_STORAGE_SCALING", r_val=eps_storage_scaling)
1135 ri_data%filter_eps_storage = ri_data%filter_eps*eps_storage_scaling
1136 CALL section_vals_val_get(ri_section, "EPS_FILTER_MO", r_val=ri_data%filter_eps_mo)
1137
1138 associate(ri_metric => ri_data%ri_metric, hfx_pot => ri_data%hfx_pot)
1139 CALL section_vals_val_get(ri_section, "RI_METRIC", i_val=ri_metric%potential_type, explicit=explicit)
1140 IF (.NOT. explicit .OR. ri_metric%potential_type == 0) THEN
1141 ri_metric%potential_type = hfx_pot%potential_type
1142 END IF
1143
1144 CALL section_vals_val_get(ri_section, "OMEGA", r_val=ri_metric%omega, explicit=explicit)
1145 IF (.NOT. explicit) THEN
1146 ri_metric%omega = hfx_pot%omega
1147 END IF
1148
1149 CALL section_vals_val_get(ri_section, "CUTOFF_RADIUS", r_val=ri_metric%cutoff_radius, explicit=explicit)
1150 IF (.NOT. explicit) THEN
1151 ri_metric%cutoff_radius = hfx_pot%cutoff_radius
1152 END IF
1153
1154 CALL section_vals_val_get(ri_section, "SCALE_COULOMB", r_val=ri_metric%scale_coulomb, explicit=explicit)
1155 IF (.NOT. explicit) THEN
1156 ri_metric%scale_coulomb = hfx_pot%scale_coulomb
1157 END IF
1158
1159 CALL section_vals_val_get(ri_section, "SCALE_LONGRANGE", r_val=ri_metric%scale_longrange, explicit=explicit)
1160 IF (.NOT. explicit) THEN
1161 ri_metric%scale_longrange = hfx_pot%scale_longrange
1162 END IF
1163
1164 IF (ri_metric%potential_type == do_potential_short) &
1165 CALL erfc_cutoff(ri_data%eps_schwarz, ri_metric%omega, ri_metric%cutoff_radius)
1166 IF (ri_metric%potential_type == do_potential_id) ri_metric%cutoff_radius = 0.0_dp
1167 END associate
1168
1169 CALL section_vals_val_get(ri_section, "2C_MATRIX_FUNCTIONS", i_val=ri_data%t2c_method)
1170 CALL section_vals_val_get(ri_section, "EPS_EIGVAL", r_val=ri_data%eps_eigval)
1171 CALL section_vals_val_get(ri_section, "CHECK_2C_MATRIX", l_val=ri_data%check_2c_inv)
1172 CALL section_vals_val_get(ri_section, "CALC_COND_NUM", l_val=ri_data%calc_condnum)
1173 CALL section_vals_val_get(ri_section, "SQRT_ORDER", i_val=ri_data%t2c_sqrt_order)
1174 CALL section_vals_val_get(ri_section, "EPS_LANCZOS", r_val=ri_data%eps_lanczos)
1175 CALL section_vals_val_get(ri_section, "MAX_ITER_LANCZOS", i_val=ri_data%max_iter_lanczos)
1176 CALL section_vals_val_get(ri_section, "RI_FLAVOR", i_val=ri_data%flavor)
1177 CALL section_vals_val_get(ri_section, "EPS_PGF_ORB", r_val=ri_data%eps_pgf_orb)
1178 CALL section_vals_val_get(ri_section, "MIN_BLOCK_SIZE", i_val=ri_data%min_bsize)
1179 CALL section_vals_val_get(ri_section, "MAX_BLOCK_SIZE_MO", i_val=ri_data%max_bsize_MO)
1180 CALL section_vals_val_get(ri_section, "MEMORY_CUT", i_val=ri_data%n_mem_input)
1181 CALL section_vals_val_get(ri_section, "FLAVOR_SWITCH_MEMORY_CUT", i_val=ri_data%n_mem_flavor_switch)
1182
1183 ri_data%orb_basis_type = orb_basis_type
1184 ri_data%ri_basis_type = ri_basis_type
1185 ri_data%nelectron_total = nelectron_total
1186 ri_data%input_flavor = ri_data%flavor
1187
1188 IF (PRESENT(t_c_filename)) THEN
1189 ri_data%ri_metric%filename = t_c_filename
1190 ri_data%hfx_pot%filename = t_c_filename
1191 END IF
1192
1193 ri_data%unit_nr_dbcsr = unit_nr_dbcsr
1194 ri_data%unit_nr = unit_nr
1195 ri_data%dbcsr_nflop = 0
1196 ri_data%dbcsr_time = 0.0_dp
1197
1198 CALL hfx_ri_init(ri_data, qs_kind_set, particle_set, atomic_kind_set, para_env)
1199
1200 CALL timestop(handle)
1201
1202 END SUBROUTINE hfx_ri_init_read_input
1203
1204! **************************************************************************************************
1205!> \brief ...
1206!> \param ri_data ...
1207!> \param qs_kind_set ...
1208!> \param particle_set ...
1209!> \param atomic_kind_set ...
1210!> \param para_env ...
1211! **************************************************************************************************
1212 SUBROUTINE hfx_ri_init(ri_data, qs_kind_set, particle_set, atomic_kind_set, para_env)
1213 TYPE(hfx_ri_type), INTENT(INOUT) :: ri_data
1214 TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
1215 TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
1216 TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
1217 TYPE(mp_para_env_type) :: para_env
1218
1219 CHARACTER(LEN=*), PARAMETER :: routinen = 'hfx_ri_init'
1220
1221 INTEGER :: handle, i_mem, j_mem, mo_dim, natom, &
1222 nkind, nproc
1223 INTEGER, ALLOCATABLE, DIMENSION(:) :: bsizes_ao_store, bsizes_ri_store, dist1, &
1224 dist2, dist3, dist_ao_1, dist_ao_2, &
1225 dist_ri
1226 INTEGER, DIMENSION(2) :: pdims_2d
1227 INTEGER, DIMENSION(3) :: pdims
1228 LOGICAL :: same_op
1229 TYPE(distribution_3d_type) :: dist_3d
1230 TYPE(gto_basis_set_p_type), ALLOCATABLE, &
1231 DIMENSION(:) :: basis_set_ao, basis_set_ri
1232 TYPE(mp_cart_type) :: mp_comm_3d
1233
1234 CALL cite_reference(bussy2023)
1235
1236 CALL timeset(routinen, handle)
1237
1238 ! initialize libint
1239 CALL cp_libint_static_init()
1240
1241 natom = SIZE(particle_set)
1242 nkind = SIZE(qs_kind_set, 1)
1243 nproc = para_env%num_pe
1244
1245 associate(ri_metric => ri_data%ri_metric, hfx_pot => ri_data%hfx_pot)
1246 IF (ri_metric%potential_type == do_potential_short) THEN
1247 CALL erfc_cutoff(ri_data%eps_schwarz, ri_metric%omega, ri_metric%cutoff_radius)
1248 END IF
1249
1250 IF (hfx_pot%potential_type == do_potential_short) THEN
1251 ! need a more accurate threshold for determining 2-center integral operator range
1252 ! because stability of matrix inversion/sqrt is sensitive to this
1253 CALL erfc_cutoff(ri_data%filter_eps_2c, hfx_pot%omega, hfx_pot%cutoff_radius)
1254 END IF
1255 ! determine whether RI metric is same operator as used in HFX
1256 same_op = compare_potential_types(ri_metric, hfx_pot)
1257 END associate
1258
1259 ri_data%same_op = same_op
1260
1261 pdims = 0
1262 CALL mp_comm_3d%create(para_env, 3, pdims)
1263
1264 ALLOCATE (ri_data%bsizes_RI(natom))
1265 ALLOCATE (ri_data%bsizes_AO(natom))
1266 ALLOCATE (basis_set_ri(nkind), basis_set_ao(nkind))
1267 CALL basis_set_list_setup(basis_set_ri, ri_data%ri_basis_type, qs_kind_set)
1268 CALL get_particle_set(particle_set, qs_kind_set, nsgf=ri_data%bsizes_RI, basis=basis_set_ri)
1269 CALL basis_set_list_setup(basis_set_ao, ri_data%orb_basis_type, qs_kind_set)
1270 CALL get_particle_set(particle_set, qs_kind_set, nsgf=ri_data%bsizes_AO, basis=basis_set_ao)
1271
1272 ALLOCATE (dist_ri(natom))
1273 ALLOCATE (dist_ao_1(natom))
1274 ALLOCATE (dist_ao_2(natom))
1275 CALL dbt_default_distvec(natom, pdims(1), ri_data%bsizes_RI, dist_ri)
1276 CALL dbt_default_distvec(natom, pdims(2), ri_data%bsizes_AO, dist_ao_1)
1277 CALL dbt_default_distvec(natom, pdims(3), ri_data%bsizes_AO, dist_ao_2)
1278 CALL distribution_3d_create(dist_3d, dist_ri, dist_ao_1, dist_ao_2, nkind, particle_set, &
1279 mp_comm_3d, own_comm=.true.)
1280
1281 ALLOCATE (ri_data%pgrid)
1282 CALL dbt_pgrid_create(para_env, pdims, ri_data%pgrid)
1283
1284 ALLOCATE (ri_data%pgrid_2d)
1285 pdims_2d = 0
1286 CALL dbt_pgrid_create(para_env, pdims_2d, ri_data%pgrid_2d)
1287
1288 ri_data%dist_3d = dist_3d
1289
1290 CALL dbt_distribution_new(ri_data%dist, ri_data%pgrid, &
1291 dist_ri, dist_ao_1, dist_ao_2)
1292
1293 DEALLOCATE (dist_ao_1, dist_ao_2, dist_ri)
1294
1295 ri_data%num_pe = para_env%num_pe
1296
1297 ! initialize tensors expressed in basis representation
1298 CALL pgf_block_sizes(atomic_kind_set, basis_set_ao, ri_data%min_bsize, ri_data%bsizes_AO_split)
1299 CALL pgf_block_sizes(atomic_kind_set, basis_set_ri, ri_data%min_bsize, ri_data%bsizes_RI_split)
1300
1301 CALL pgf_block_sizes(atomic_kind_set, basis_set_ao, 1, bsizes_ao_store)
1302 CALL pgf_block_sizes(atomic_kind_set, basis_set_ri, 1, bsizes_ri_store)
1303
1304 CALL split_block_sizes([sum(ri_data%bsizes_AO)], ri_data%bsizes_AO_fit, default_block_size)
1305 CALL split_block_sizes([sum(ri_data%bsizes_RI)], ri_data%bsizes_RI_fit, default_block_size)
1306
1307 IF (ri_data%flavor == ri_pmat) THEN
1308
1309 !2 batching loops in RHO flavor SCF calculations => need to take the square root of MEMORY_CUT
1310 ri_data%n_mem = ri_data%n_mem_input
1311 ri_data%n_mem_RI = ri_data%n_mem_input
1312
1313 CALL create_tensor_batches(ri_data%bsizes_AO_split, ri_data%n_mem, ri_data%starts_array_mem, &
1314 ri_data%ends_array_mem, ri_data%starts_array_mem_block, &
1315 ri_data%ends_array_mem_block)
1316
1317 CALL create_tensor_batches(ri_data%bsizes_RI_split, ri_data%n_mem_RI, &
1318 ri_data%starts_array_RI_mem, ri_data%ends_array_RI_mem, &
1319 ri_data%starts_array_RI_mem_block, ri_data%ends_array_RI_mem_block)
1320
1321 ALLOCATE (ri_data%pgrid_1)
1322 ALLOCATE (ri_data%pgrid_2)
1323 pdims = 0
1324
1325 CALL dbt_mp_dims_create(nproc, pdims, [SIZE(ri_data%bsizes_AO_split), SIZE(ri_data%bsizes_RI_split), &
1326 SIZE(ri_data%bsizes_AO_split)])
1327
1328 CALL dbt_pgrid_create(para_env, pdims, ri_data%pgrid_1)
1329
1330 pdims = pdims([2, 1, 3])
1331 CALL dbt_pgrid_create(para_env, pdims, ri_data%pgrid_2)
1332
1333 ALLOCATE (ri_data%t_3c_int_ctr_1(1, 1))
1334 CALL create_3c_tensor(ri_data%t_3c_int_ctr_1(1, 1), dist1, dist2, dist3, &
1335 ri_data%pgrid_1, ri_data%bsizes_AO_split, ri_data%bsizes_RI_split, &
1336 ri_data%bsizes_AO_split, [1, 2], [3], name="(AO RI | AO)")
1337 DEALLOCATE (dist1, dist2, dist3)
1338
1339 ALLOCATE (ri_data%blk_indices(ri_data%n_mem, ri_data%n_mem_RI))
1340 ALLOCATE (ri_data%store_3c(ri_data%n_mem, ri_data%n_mem_RI))
1341 DO i_mem = 1, ri_data%n_mem
1342 DO j_mem = 1, ri_data%n_mem_RI
1343 CALL alloc_containers(ri_data%store_3c(i_mem, j_mem), 1)
1344 END DO
1345 END DO
1346
1347 ALLOCATE (ri_data%t_3c_int_ctr_2(1, 1))
1348 CALL create_3c_tensor(ri_data%t_3c_int_ctr_2(1, 1), dist1, dist2, dist3, &
1349 ri_data%pgrid_1, ri_data%bsizes_AO_split, ri_data%bsizes_RI_split, &
1350 ri_data%bsizes_AO_split, [1, 2], [3], name="(AO RI | AO)")
1351 DEALLOCATE (dist1, dist2, dist3)
1352
1353 ALLOCATE (ri_data%t_3c_int_ctr_3(1, 1))
1354 CALL create_3c_tensor(ri_data%t_3c_int_ctr_3(1, 1), dist1, dist2, dist3, &
1355 ri_data%pgrid_2, ri_data%bsizes_RI_split, ri_data%bsizes_AO_split, &
1356 ri_data%bsizes_AO_split, [1], [2, 3], name="(RI | AO AO)")
1357 DEALLOCATE (dist1, dist2, dist3)
1358
1359 ALLOCATE (ri_data%t_2c_int(1, 1))
1360 CALL create_2c_tensor(ri_data%t_2c_int(1, 1), dist1, dist2, ri_data%pgrid_2d, &
1361 ri_data%bsizes_RI_split, ri_data%bsizes_RI_split, &
1362 name="(RI | RI)")
1363 DEALLOCATE (dist1, dist2)
1364
1365 !We store previous Pmat and KS mat, so that we can work with Delta P and gain sprasity as we go
1366 ALLOCATE (ri_data%rho_ao_t(2, 1))
1367 CALL create_2c_tensor(ri_data%rho_ao_t(1, 1), dist1, dist2, ri_data%pgrid_2d, &
1368 ri_data%bsizes_AO_split, ri_data%bsizes_AO_split, &
1369 name="(AO | AO)")
1370 DEALLOCATE (dist1, dist2)
1371 CALL dbt_create(ri_data%rho_ao_t(1, 1), ri_data%rho_ao_t(2, 1))
1372
1373 ALLOCATE (ri_data%ks_t(2, 1))
1374 CALL create_2c_tensor(ri_data%ks_t(1, 1), dist1, dist2, ri_data%pgrid_2d, &
1375 ri_data%bsizes_AO_split, ri_data%bsizes_AO_split, &
1376 name="(AO | AO)")
1377 DEALLOCATE (dist1, dist2)
1378 CALL dbt_create(ri_data%ks_t(1, 1), ri_data%ks_t(2, 1))
1379
1380 ELSEIF (ri_data%flavor == ri_mo) THEN
1381 ALLOCATE (ri_data%t_2c_int(2, 1))
1382
1383 CALL create_2c_tensor(ri_data%t_2c_int(1, 1), dist1, dist2, ri_data%pgrid_2d, &
1384 ri_data%bsizes_RI_fit, ri_data%bsizes_RI_fit, &
1385 name="(RI | RI)")
1386 CALL dbt_create(ri_data%t_2c_int(1, 1), ri_data%t_2c_int(2, 1))
1387
1388 DEALLOCATE (dist1, dist2)
1389
1390 ALLOCATE (ri_data%t_3c_int_ctr_1(1, 1))
1391
1392 ALLOCATE (ri_data%pgrid_1)
1393 ALLOCATE (ri_data%pgrid_2)
1394 pdims = 0
1395
1396 ri_data%n_mem = ri_data%n_mem_input**2
1397 IF (ri_data%n_mem > ri_data%nelectron_total/2) ri_data%n_mem = max(ri_data%nelectron_total/2, 1)
1398 ! Size of dimension corresponding to MOs is nelectron/2 and divided by the memory factor
1399 ! we are using ceiling of that division to make sure that no MO dimension (after memory cut)
1400 ! is larger than this (it is however not a problem for load balancing if actual MO dimension
1401 ! is slightly smaller)
1402 mo_dim = max((ri_data%nelectron_total/2 - 1)/ri_data%n_mem + 1, 1)
1403 mo_dim = (mo_dim - 1)/ri_data%max_bsize_MO + 1
1404
1405 pdims = 0
1406 CALL dbt_mp_dims_create(nproc, pdims, [SIZE(ri_data%bsizes_AO_split), SIZE(ri_data%bsizes_RI_split), mo_dim])
1407
1408 CALL dbt_pgrid_create(para_env, pdims, ri_data%pgrid_1)
1409
1410 pdims = pdims([3, 2, 1])
1411 CALL dbt_pgrid_create(para_env, pdims, ri_data%pgrid_2)
1412
1413 CALL create_3c_tensor(ri_data%t_3c_int_ctr_1(1, 1), dist1, dist2, dist3, &
1414 ri_data%pgrid_1, ri_data%bsizes_AO_split, ri_data%bsizes_RI_split, ri_data%bsizes_AO_split, &
1415 [1, 2], [3], name="(AO RI | AO)")
1416 DEALLOCATE (dist1, dist2, dist3)
1417
1418 ALLOCATE (ri_data%t_3c_int_ctr_2(1, 1))
1419 CALL create_3c_tensor(ri_data%t_3c_int_ctr_2(1, 1), dist1, dist2, dist3, &
1420 ri_data%pgrid_2, ri_data%bsizes_AO_split, ri_data%bsizes_RI_split, ri_data%bsizes_AO_split, &
1421 [1], [2, 3], name="(AO | RI AO)")
1422 DEALLOCATE (dist1, dist2, dist3)
1423
1424 END IF
1425
1426 !For forces
1427 ALLOCATE (ri_data%t_2c_inv(1, 1))
1428 CALL create_2c_tensor(ri_data%t_2c_inv(1, 1), dist1, dist2, ri_data%pgrid_2d, &
1429 ri_data%bsizes_RI_split, ri_data%bsizes_RI_split, &
1430 name="(RI | RI)")
1431 DEALLOCATE (dist1, dist2)
1432
1433 ALLOCATE (ri_data%t_2c_pot(1, 1))
1434 CALL create_2c_tensor(ri_data%t_2c_pot(1, 1), dist1, dist2, ri_data%pgrid_2d, &
1435 ri_data%bsizes_RI_split, ri_data%bsizes_RI_split, &
1436 name="(RI | RI)")
1437 DEALLOCATE (dist1, dist2)
1438
1439 CALL timestop(handle)
1440
1441 END SUBROUTINE hfx_ri_init
1442
1443! **************************************************************************************************
1444!> \brief ...
1445!> \param ri_data ...
1446! **************************************************************************************************
1447 SUBROUTINE hfx_ri_write_stats(ri_data)
1448 TYPE(hfx_ri_type), INTENT(IN) :: ri_data
1449
1450 REAL(dp) :: my_flop_rate
1451
1452 associate(unit_nr => ri_data%unit_nr, dbcsr_nflop => ri_data%dbcsr_nflop, &
1453 dbcsr_time => ri_data%dbcsr_time, num_pe => ri_data%num_pe)
1454 my_flop_rate = real(dbcsr_nflop, dp)/(1.0e09_dp*ri_data%dbcsr_time)
1455 IF (unit_nr > 0) WRITE (unit=unit_nr, fmt="(/T2,A,T73,ES8.2)") &
1456 "RI-HFX PERFORMANCE| DBT total number of flops:", real(dbcsr_nflop*num_pe, dp)
1457 IF (unit_nr > 0) WRITE (unit=unit_nr, fmt="(T2,A,T66,F15.2)") &
1458 "RI-HFX PERFORMANCE| DBT total execution time:", dbcsr_time
1459 IF (unit_nr > 0) WRITE (unit=unit_nr, fmt="(T2,A,T66,F15.2)") &
1460 "RI-HFX PERFORMANCE| DBT flop rate (Gflops / MPI rank):", my_flop_rate
1461 END associate
1462 END SUBROUTINE hfx_ri_write_stats
1463
1464! **************************************************************************************************
1465!> \brief ...
1466!> \param ri_data ...
1467!> \param write_stats ...
1468! **************************************************************************************************
1469 SUBROUTINE hfx_ri_release(ri_data, write_stats)
1470 TYPE(hfx_ri_type), INTENT(INOUT) :: ri_data
1471 LOGICAL, OPTIONAL :: write_stats
1472
1473 CHARACTER(LEN=*), PARAMETER :: routinen = 'hfx_ri_release'
1474
1475 INTEGER :: handle, i, i_mem, ispin, j, j_mem, unused
1476 LOGICAL :: my_write_stats
1477
1478 CALL timeset(routinen, handle)
1479
1480 ! cleanup libint
1481 CALL cp_libint_static_cleanup()
1482
1483 my_write_stats = .true.
1484 IF (PRESENT(write_stats)) my_write_stats = write_stats
1485 IF (my_write_stats) CALL hfx_ri_write_stats(ri_data)
1486
1487 IF (ASSOCIATED(ri_data%pgrid)) THEN
1488 CALL dbt_pgrid_destroy(ri_data%pgrid)
1489 DEALLOCATE (ri_data%pgrid)
1490 END IF
1491 IF (ASSOCIATED(ri_data%pgrid_1)) THEN
1492 CALL dbt_pgrid_destroy(ri_data%pgrid_1)
1493 DEALLOCATE (ri_data%pgrid_1)
1494 END IF
1495 IF (ASSOCIATED(ri_data%pgrid_2)) THEN
1496 CALL dbt_pgrid_destroy(ri_data%pgrid_2)
1497 DEALLOCATE (ri_data%pgrid_2)
1498 END IF
1499 IF (ASSOCIATED(ri_data%pgrid_2d)) THEN
1500 CALL dbt_pgrid_destroy(ri_data%pgrid_2d)
1501 DEALLOCATE (ri_data%pgrid_2d)
1502 END IF
1503
1504 CALL distribution_3d_destroy(ri_data%dist_3d)
1505 CALL dbt_distribution_destroy(ri_data%dist)
1506
1507 DEALLOCATE (ri_data%bsizes_RI)
1508 DEALLOCATE (ri_data%bsizes_AO)
1509 DEALLOCATE (ri_data%bsizes_AO_split)
1510 DEALLOCATE (ri_data%bsizes_RI_split)
1511 DEALLOCATE (ri_data%bsizes_AO_fit)
1512 DEALLOCATE (ri_data%bsizes_RI_fit)
1513
1514 IF (ri_data%flavor == ri_pmat) THEN
1515 DO i_mem = 1, ri_data%n_mem
1516 DO j_mem = 1, ri_data%n_mem_RI
1517 CALL dealloc_containers(ri_data%store_3c(i_mem, j_mem), unused)
1518 END DO
1519 END DO
1520
1521 DO j = 1, SIZE(ri_data%t_3c_int_ctr_1, 2)
1522 DO i = 1, SIZE(ri_data%t_3c_int_ctr_1, 1)
1523 CALL dbt_destroy(ri_data%t_3c_int_ctr_1(i, j))
1524 END DO
1525 END DO
1526 DEALLOCATE (ri_data%t_3c_int_ctr_1)
1527
1528 DO j = 1, SIZE(ri_data%t_3c_int_ctr_2, 2)
1529 DO i = 1, SIZE(ri_data%t_3c_int_ctr_2, 1)
1530 CALL dbt_destroy(ri_data%t_3c_int_ctr_2(i, j))
1531 END DO
1532 END DO
1533 DEALLOCATE (ri_data%t_3c_int_ctr_2)
1534
1535 DO j = 1, SIZE(ri_data%t_3c_int_ctr_3, 2)
1536 DO i = 1, SIZE(ri_data%t_3c_int_ctr_3, 1)
1537 CALL dbt_destroy(ri_data%t_3c_int_ctr_3(i, j))
1538 END DO
1539 END DO
1540 DEALLOCATE (ri_data%t_3c_int_ctr_3)
1541
1542 DO j = 1, SIZE(ri_data%t_2c_int, 2)
1543 DO i = 1, SIZE(ri_data%t_2c_int, 1)
1544 CALL dbt_destroy(ri_data%t_2c_int(i, j))
1545 END DO
1546 END DO
1547 DEALLOCATE (ri_data%t_2c_int)
1548
1549 DO j = 1, SIZE(ri_data%rho_ao_t, 2)
1550 DO i = 1, SIZE(ri_data%rho_ao_t, 1)
1551 CALL dbt_destroy(ri_data%rho_ao_t(i, j))
1552 END DO
1553 END DO
1554 DEALLOCATE (ri_data%rho_ao_t)
1555
1556 DO j = 1, SIZE(ri_data%ks_t, 2)
1557 DO i = 1, SIZE(ri_data%ks_t, 1)
1558 CALL dbt_destroy(ri_data%ks_t(i, j))
1559 END DO
1560 END DO
1561 DEALLOCATE (ri_data%ks_t)
1562
1563 DEALLOCATE (ri_data%starts_array_mem_block, ri_data%ends_array_mem_block, &
1564 ri_data%starts_array_mem, ri_data%ends_array_mem)
1565 DEALLOCATE (ri_data%starts_array_RI_mem_block, ri_data%ends_array_RI_mem_block, &
1566 ri_data%starts_array_RI_mem, ri_data%ends_array_RI_mem)
1567
1568 DEALLOCATE (ri_data%blk_indices)
1569 DEALLOCATE (ri_data%store_3c)
1570 ELSEIF (ri_data%flavor == ri_mo) THEN
1571 CALL dbt_destroy(ri_data%t_3c_int_ctr_1(1, 1))
1572 CALL dbt_destroy(ri_data%t_3c_int_ctr_2(1, 1))
1573 DEALLOCATE (ri_data%t_3c_int_ctr_1)
1574 DEALLOCATE (ri_data%t_3c_int_ctr_2)
1575
1576 DO ispin = 1, SIZE(ri_data%t_3c_int_mo, 1)
1577 CALL dbt_destroy(ri_data%t_3c_int_mo(ispin, 1, 1))
1578 CALL dbt_destroy(ri_data%t_3c_ctr_RI(ispin, 1, 1))
1579 CALL dbt_destroy(ri_data%t_3c_ctr_KS(ispin, 1, 1))
1580 CALL dbt_destroy(ri_data%t_3c_ctr_KS_copy(ispin, 1, 1))
1581 END DO
1582 DO ispin = 1, 2
1583 CALL dbt_destroy(ri_data%t_2c_int(ispin, 1))
1584 END DO
1585 DEALLOCATE (ri_data%t_2c_int)
1586 DEALLOCATE (ri_data%t_3c_int_mo)
1587 DEALLOCATE (ri_data%t_3c_ctr_RI)
1588 DEALLOCATE (ri_data%t_3c_ctr_KS)
1589 DEALLOCATE (ri_data%t_3c_ctr_KS_copy)
1590 END IF
1591
1592 DO j = 1, SIZE(ri_data%t_2c_inv, 2)
1593 DO i = 1, SIZE(ri_data%t_2c_inv, 1)
1594 CALL dbt_destroy(ri_data%t_2c_inv(i, j))
1595 END DO
1596 END DO
1597 DEALLOCATE (ri_data%t_2c_inv)
1598
1599 DO j = 1, SIZE(ri_data%t_2c_pot, 2)
1600 DO i = 1, SIZE(ri_data%t_2c_pot, 1)
1601 CALL dbt_destroy(ri_data%t_2c_pot(i, j))
1602 END DO
1603 END DO
1604 DEALLOCATE (ri_data%t_2c_pot)
1605
1606 IF (ALLOCATED(ri_data%kp_mat_2c_pot)) THEN
1607 DO j = 1, SIZE(ri_data%kp_mat_2c_pot, 2)
1608 DO i = 1, SIZE(ri_data%kp_mat_2c_pot, 1)
1609 CALL dbcsr_release(ri_data%kp_mat_2c_pot(i, j))
1610 END DO
1611 END DO
1612 DEALLOCATE (ri_data%kp_mat_2c_pot)
1613 END IF
1614
1615 IF (ALLOCATED(ri_data%kp_t_3c_int)) THEN
1616 DO i = 1, SIZE(ri_data%kp_t_3c_int)
1617 CALL dbt_destroy(ri_data%kp_t_3c_int(i))
1618 END DO
1619 DEALLOCATE (ri_data%kp_t_3c_int)
1620 END IF
1621
1622 IF (ALLOCATED(ri_data%rho_ao_t)) THEN
1623 DO j = 1, SIZE(ri_data%rho_ao_t, 2)
1624 DO i = 1, SIZE(ri_data%rho_ao_t, 1)
1625 CALL dbt_destroy(ri_data%rho_ao_t(i, j))
1626 END DO
1627 END DO
1628 DEALLOCATE (ri_data%rho_ao_t)
1629 END IF
1630
1631 IF (ALLOCATED(ri_data%ks_t)) THEN
1632 DO j = 1, SIZE(ri_data%ks_t, 2)
1633 DO i = 1, SIZE(ri_data%ks_t, 1)
1634 CALL dbt_destroy(ri_data%ks_t(i, j))
1635 END DO
1636 END DO
1637 DEALLOCATE (ri_data%ks_t)
1638 END IF
1639
1640 IF (ALLOCATED(ri_data%iatom_to_subgroup)) THEN
1641 DO i = 1, SIZE(ri_data%iatom_to_subgroup)
1642 DEALLOCATE (ri_data%iatom_to_subgroup(i)%array)
1643 END DO
1644 DEALLOCATE (ri_data%iatom_to_subgroup)
1645 END IF
1646
1647 CALL timestop(handle)
1648 END SUBROUTINE hfx_ri_release
1649
1650! **************************************************************************************************
1651!> \brief - This routine allocates and initializes the basis_info and basis_parameter types
1652!> \param basis_parameter ...
1653!> \param basis_info ...
1654!> \param qs_kind_set ...
1655!> \param basis_type ...
1656!> \par History
1657!> 07.2011 refactored
1658! **************************************************************************************************
1659 SUBROUTINE hfx_create_basis_types(basis_parameter, basis_info, qs_kind_set, &
1660 basis_type)
1661 TYPE(hfx_basis_type), DIMENSION(:), POINTER :: basis_parameter
1662 TYPE(hfx_basis_info_type) :: basis_info
1663 TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
1664 CHARACTER(LEN=*) :: basis_type
1665
1666 CHARACTER(LEN=*), PARAMETER :: routinen = 'hfx_create_basis_types'
1667
1668 INTEGER :: co_counter, handle, i, ikind, ipgf, iset, j, k, la, max_am_kind, max_coeff, &
1669 max_nsgfl, max_pgf, max_pgf_kind, max_set, nkind, nl_count, nset, nseta, offset_a, &
1670 offset_a1, s_offset_nl_a, sgfa, so_counter
1671 INTEGER, DIMENSION(:), POINTER :: la_max, la_min, npgfa, nshell
1672 INTEGER, DIMENSION(:, :), POINTER :: first_sgfa, nl_a
1673 REAL(dp), DIMENSION(:, :), POINTER :: sphi_a
1674 TYPE(gto_basis_set_type), POINTER :: orb_basis_a
1675
1676 CALL timeset(routinen, handle)
1677
1678 ! BASIS parameter
1679 nkind = SIZE(qs_kind_set, 1)
1680 !
1681 ALLOCATE (basis_parameter(nkind))
1682 max_set = 0
1683 DO ikind = 1, nkind
1684 CALL get_qs_kind(qs_kind_set(ikind), basis_set=orb_basis_a, basis_type=basis_type)
1685 CALL get_qs_kind_set(qs_kind_set, &
1686 maxsgf=basis_info%max_sgf, &
1687 maxnset=basis_info%max_set, &
1688 maxlgto=basis_info%max_am, &
1689 basis_type=basis_type)
1690 IF (basis_info%max_set < max_set) cpabort("UNEXPECTED MAX_SET")
1691 max_set = max(max_set, basis_info%max_set)
1692 CALL get_gto_basis_set(gto_basis_set=orb_basis_a, &
1693 lmax=basis_parameter(ikind)%lmax, &
1694 lmin=basis_parameter(ikind)%lmin, &
1695 npgf=basis_parameter(ikind)%npgf, &
1696 nset=basis_parameter(ikind)%nset, &
1697 zet=basis_parameter(ikind)%zet, &
1698 nsgf_set=basis_parameter(ikind)%nsgf, &
1699 first_sgf=basis_parameter(ikind)%first_sgf, &
1700 sphi=basis_parameter(ikind)%sphi, &
1701 nsgf=basis_parameter(ikind)%nsgf_total, &
1702 l=basis_parameter(ikind)%nl, &
1703 nshell=basis_parameter(ikind)%nshell, &
1704 set_radius=basis_parameter(ikind)%set_radius, &
1705 pgf_radius=basis_parameter(ikind)%pgf_radius, &
1706 kind_radius=basis_parameter(ikind)%kind_radius)
1707 END DO
1708 DO ikind = 1, nkind
1709 ALLOCATE (basis_parameter(ikind)%nsgfl(0:basis_info%max_am, max_set))
1710 basis_parameter(ikind)%nsgfl = 0
1711 nset = basis_parameter(ikind)%nset
1712 nshell => basis_parameter(ikind)%nshell
1713 DO iset = 1, nset
1714 DO i = 0, basis_info%max_am
1715 nl_count = 0
1716 DO j = 1, nshell(iset)
1717 IF (basis_parameter(ikind)%nl(j, iset) == i) nl_count = nl_count + 1
1718 END DO
1719 basis_parameter(ikind)%nsgfl(i, iset) = nl_count
1720 END DO
1721 END DO
1722 END DO
1723
1724 max_nsgfl = 0
1725 max_pgf = 0
1726 DO ikind = 1, nkind
1727 max_coeff = 0
1728 max_am_kind = 0
1729 max_pgf_kind = 0
1730 npgfa => basis_parameter(ikind)%npgf
1731 nseta = basis_parameter(ikind)%nset
1732 nl_a => basis_parameter(ikind)%nsgfl
1733 la_max => basis_parameter(ikind)%lmax
1734 la_min => basis_parameter(ikind)%lmin
1735 DO iset = 1, nseta
1736 max_pgf_kind = max(max_pgf_kind, npgfa(iset))
1737 max_pgf = max(max_pgf, npgfa(iset))
1738 DO la = la_min(iset), la_max(iset)
1739 max_nsgfl = max(max_nsgfl, nl_a(la, iset))
1740 max_coeff = max(max_coeff, nso(la)*nl_a(la, iset)*nco(la))
1741 max_am_kind = max(max_am_kind, la)
1742 END DO
1743 END DO
1744 ALLOCATE (basis_parameter(ikind)%sphi_ext(max_coeff, 0:max_am_kind, max_pgf_kind, nseta))
1745 basis_parameter(ikind)%sphi_ext = 0.0_dp
1746 END DO
1747
1748 DO ikind = 1, nkind
1749 sphi_a => basis_parameter(ikind)%sphi
1750 nseta = basis_parameter(ikind)%nset
1751 la_max => basis_parameter(ikind)%lmax
1752 la_min => basis_parameter(ikind)%lmin
1753 npgfa => basis_parameter(ikind)%npgf
1754 first_sgfa => basis_parameter(ikind)%first_sgf
1755 nl_a => basis_parameter(ikind)%nsgfl
1756 DO iset = 1, nseta
1757 sgfa = first_sgfa(1, iset)
1758 DO ipgf = 1, npgfa(iset)
1759 offset_a1 = (ipgf - 1)*ncoset(la_max(iset))
1760 s_offset_nl_a = 0
1761 DO la = la_min(iset), la_max(iset)
1762 offset_a = offset_a1 + ncoset(la - 1)
1763 co_counter = 0
1764 co_counter = co_counter + 1
1765 so_counter = 0
1766 DO k = sgfa + s_offset_nl_a, sgfa + s_offset_nl_a + nso(la)*nl_a(la, iset) - 1
1767 DO i = offset_a + 1, offset_a + nco(la)
1768 so_counter = so_counter + 1
1769 basis_parameter(ikind)%sphi_ext(so_counter, la, ipgf, iset) = sphi_a(i, k)
1770 END DO
1771 END DO
1772 s_offset_nl_a = s_offset_nl_a + nso(la)*(nl_a(la, iset))
1773 END DO
1774 END DO
1775 END DO
1776 END DO
1777
1778 CALL timestop(handle)
1779
1780 END SUBROUTINE hfx_create_basis_types
1781
1782! **************************************************************************************************
1783!> \brief ...
1784!> \param basis_parameter ...
1785! **************************************************************************************************
1786 SUBROUTINE hfx_release_basis_types(basis_parameter)
1787 TYPE(hfx_basis_type), DIMENSION(:), POINTER :: basis_parameter
1788
1789 CHARACTER(LEN=*), PARAMETER :: routinen = 'hfx_release_basis_types'
1790
1791 INTEGER :: handle, i
1792
1793 CALL timeset(routinen, handle)
1794
1795 !! BASIS parameter
1796 DO i = 1, SIZE(basis_parameter)
1797 DEALLOCATE (basis_parameter(i)%nsgfl)
1798 DEALLOCATE (basis_parameter(i)%sphi_ext)
1799 END DO
1800 DEALLOCATE (basis_parameter)
1801 CALL timestop(handle)
1802
1803 END SUBROUTINE hfx_release_basis_types
1804
1805! **************************************************************************************************
1806!> \brief - Parses the memory section
1807!> \param memory_parameter ...
1808!> \param hf_sub_section ...
1809!> \param storage_id ...
1810!> \param i_thread ...
1811!> \param n_threads ...
1812!> \param para_env ...
1813!> \param irep ...
1814!> \param skip_disk ...
1815!> \param skip_in_core_forces ...
1816! **************************************************************************************************
1817 SUBROUTINE parse_memory_section(memory_parameter, hf_sub_section, storage_id, &
1818 i_thread, n_threads, para_env, irep, skip_disk, skip_in_core_forces)
1819 TYPE(hfx_memory_type) :: memory_parameter
1820 TYPE(section_vals_type), POINTER :: hf_sub_section
1821 INTEGER, INTENT(OUT), OPTIONAL :: storage_id
1822 INTEGER, INTENT(IN), OPTIONAL :: i_thread, n_threads
1823 TYPE(mp_para_env_type), OPTIONAL :: para_env
1824 INTEGER, INTENT(IN), OPTIONAL :: irep
1825 LOGICAL, INTENT(IN) :: skip_disk, skip_in_core_forces
1826
1827 CHARACTER(LEN=512) :: error_msg
1828 CHARACTER(LEN=default_path_length) :: char_val, filename, orig_wd
1829 INTEGER :: int_val, stat
1830 LOGICAL :: check, logic_val
1831 REAL(dp) :: real_val
1832
1833 check = (PRESENT(storage_id) .EQV. PRESENT(i_thread)) .AND. &
1834 (PRESENT(storage_id) .EQV. PRESENT(n_threads)) .AND. &
1835 (PRESENT(storage_id) .EQV. PRESENT(para_env)) .AND. &
1836 (PRESENT(storage_id) .EQV. PRESENT(irep))
1837 cpassert(check)
1838
1839 ! Memory Storage
1840 CALL section_vals_val_get(hf_sub_section, "MAX_MEMORY", i_val=int_val)
1841 memory_parameter%max_memory = int_val
1842 memory_parameter%max_compression_counter = int_val*1024_int_8*128_int_8
1843 CALL section_vals_val_get(hf_sub_section, "EPS_STORAGE", r_val=real_val)
1844 memory_parameter%eps_storage_scaling = real_val
1845 IF (int_val == 0) THEN
1846 memory_parameter%do_all_on_the_fly = .true.
1847 ELSE
1848 memory_parameter%do_all_on_the_fly = .false.
1849 END IF
1850 memory_parameter%cache_size = cache_size
1851 memory_parameter%bits_max_val = bits_max_val
1852 memory_parameter%actual_memory_usage = 1
1853 IF (.NOT. skip_in_core_forces) THEN
1854 CALL section_vals_val_get(hf_sub_section, "TREAT_FORCES_IN_CORE", l_val=logic_val)
1855 memory_parameter%treat_forces_in_core = logic_val
1856 END IF
1857
1858 ! ** IF MAX_MEM == 0 overwrite this flag to false
1859 IF (memory_parameter%do_all_on_the_fly) memory_parameter%treat_forces_in_core = .false.
1860
1861 ! Disk Storage
1862 IF (.NOT. skip_disk) THEN
1863 memory_parameter%actual_memory_usage_disk = 1
1864 CALL section_vals_val_get(hf_sub_section, "MAX_DISK_SPACE", i_val=int_val)
1865 memory_parameter%max_compression_counter_disk = int_val*1024_int_8*128_int_8
1866 IF (int_val == 0) THEN
1867 memory_parameter%do_disk_storage = .false.
1868 ELSE
1869 memory_parameter%do_disk_storage = .true.
1870 END IF
1871 CALL section_vals_val_get(hf_sub_section, "STORAGE_LOCATION", c_val=char_val)
1872 CALL compress(char_val, .true.)
1873 !! Add ending / if necessary
1874
1875 IF (scan(char_val, "/", .true.) /= len_trim(char_val)) THEN
1876 WRITE (filename, '(A,A)') trim(char_val), "/"
1877 CALL compress(filename)
1878 ELSE
1879 filename = trim(char_val)
1880 END IF
1881 CALL compress(filename, .true.)
1882
1883 !! quickly check if we can write on storage_location
1884 CALL m_getcwd(orig_wd)
1885 CALL m_chdir(trim(filename), stat)
1886 IF (stat /= 0) THEN
1887 WRITE (error_msg, '(A,A,A)') "Request for disk storage failed due to unknown error while writing to ", &
1888 trim(filename), ". Please check STORAGE_LOCATION"
1889 cpabort(error_msg)
1890 END IF
1891 CALL m_chdir(orig_wd, stat)
1892
1893 memory_parameter%storage_location = filename
1894 CALL compress(memory_parameter%storage_location, .true.)
1895 ELSE
1896 memory_parameter%do_disk_storage = .false.
1897 END IF
1898 IF (PRESENT(storage_id)) THEN
1899 storage_id = (irep - 1)*para_env%num_pe*n_threads + para_env%mepos*n_threads + i_thread - 1
1900 END IF
1901 END SUBROUTINE parse_memory_section
1902
1903! **************************************************************************************************
1904!> \brief - This routine deallocates all data structures
1905!> \param x_data contains all relevant data structures for hfx runs
1906!> \par History
1907!> 09.2007 created [Manuel Guidon]
1908!> \author Manuel Guidon
1909! **************************************************************************************************
1910 SUBROUTINE hfx_release(x_data)
1911 TYPE(hfx_type), DIMENSION(:, :), POINTER :: x_data
1912
1913 INTEGER :: i, i_thread, irep, n_rep_hf, n_threads
1914 TYPE(cp_logger_type), POINTER :: logger
1915 TYPE(hfx_type), POINTER :: actual_x_data
1916
1917!! There might be 2 hf sections
1918
1919 n_rep_hf = x_data(1, 1)%n_rep_hf
1920 n_threads = SIZE(x_data, 2)
1921
1922 IF (x_data(1, 1)%potential_parameter%potential_type == do_potential_truncated .OR. &
1923 x_data(1, 1)%potential_parameter%potential_type == do_potential_mix_cl_trunc) THEN
1924 init_t_c_g0_lmax = -1
1925 CALL free_c0()
1926 END IF
1927 DO i_thread = 1, n_threads
1928 DO irep = 1, n_rep_hf
1929 actual_x_data => x_data(irep, i_thread)
1930 DEALLOCATE (actual_x_data%neighbor_cells)
1931 DEALLOCATE (actual_x_data%distribution_energy)
1932 DEALLOCATE (actual_x_data%distribution_forces)
1933
1934 IF (actual_x_data%load_balance_parameter%blocks_initialized) THEN
1935 DEALLOCATE (actual_x_data%blocks)
1936 IF (i_thread == 1) THEN
1937 DEALLOCATE (actual_x_data%pmax_block)
1938 END IF
1939 END IF
1940
1941 IF (i_thread == 1) THEN
1942 DEALLOCATE (actual_x_data%atomic_pair_list)
1943 DEALLOCATE (actual_x_data%atomic_pair_list_forces)
1944 END IF
1945
1946 IF (actual_x_data%screening_parameter%do_initial_p_screening .OR. &
1947 actual_x_data%screening_parameter%do_p_screening_forces) THEN
1948 IF (i_thread == 1) THEN
1949 DEALLOCATE (actual_x_data%pmax_atom)
1950 DO i = 1, SIZE(actual_x_data%initial_p)
1951 DEALLOCATE (actual_x_data%initial_p(i)%p_kind)
1952 END DO
1953 DEALLOCATE (actual_x_data%initial_p)
1954
1955 DEALLOCATE (actual_x_data%pmax_atom_forces)
1956 DO i = 1, SIZE(actual_x_data%initial_p_forces)
1957 DEALLOCATE (actual_x_data%initial_p_forces(i)%p_kind)
1958 END DO
1959 DEALLOCATE (actual_x_data%initial_p_forces)
1960 END IF
1961 DEALLOCATE (actual_x_data%map_atom_to_kind_atom)
1962 END IF
1963 IF (i_thread == 1) THEN
1964 DEALLOCATE (actual_x_data%is_assoc_atomic_block)
1965 DEALLOCATE (actual_x_data%atomic_block_offset)
1966 DEALLOCATE (actual_x_data%set_offset)
1967 DEALLOCATE (actual_x_data%block_offset)
1968 END IF
1969
1970 !! BASIS parameter
1971 CALL hfx_release_basis_types(actual_x_data%basis_parameter)
1972
1973 !MK Release libint and libderiv data structure
1974 CALL cp_libint_cleanup_eri(actual_x_data%lib)
1975 CALL cp_libint_cleanup_eri1(actual_x_data%lib_deriv)
1976 CALL cp_libint_static_cleanup()
1977
1978 !! Deallocate containers
1979 CALL dealloc_containers(actual_x_data%store_ints, actual_x_data%memory_parameter%actual_memory_usage)
1980 CALL dealloc_containers(actual_x_data%store_forces, actual_x_data%memory_parameter%actual_memory_usage)
1981
1982 !! Deallocate containers
1983 CALL hfx_init_container(actual_x_data%store_ints%maxval_container_disk, &
1984 actual_x_data%memory_parameter%actual_memory_usage_disk, &
1985 .false.)
1986 IF (actual_x_data%memory_parameter%do_disk_storage) THEN
1987 CALL close_file(unit_number=actual_x_data%store_ints%maxval_container_disk%unit, file_status="DELETE")
1988 END IF
1989 DEALLOCATE (actual_x_data%store_ints%maxval_container_disk%first)
1990 DEALLOCATE (actual_x_data%store_ints%maxval_container_disk)
1991
1992 DO i = 1, 64
1993 CALL hfx_init_container(actual_x_data%store_ints%integral_containers_disk(i), &
1994 actual_x_data%memory_parameter%actual_memory_usage_disk, &
1995 .false.)
1996 IF (actual_x_data%memory_parameter%do_disk_storage) THEN
1997 CALL close_file(unit_number=actual_x_data%store_ints%integral_containers_disk(i)%unit, file_status="DELETE")
1998 END IF
1999 DEALLOCATE (actual_x_data%store_ints%integral_containers_disk(i)%first)
2000 END DO
2001 DEALLOCATE (actual_x_data%store_ints%integral_containers_disk)
2002
2003 ! ** screening functions
2004 IF (actual_x_data%screen_funct_is_initialized) THEN
2005 DEALLOCATE (actual_x_data%screen_funct_coeffs_set)
2006 DEALLOCATE (actual_x_data%screen_funct_coeffs_kind)
2007 DEALLOCATE (actual_x_data%pair_dist_radii_pgf)
2008 DEALLOCATE (actual_x_data%screen_funct_coeffs_pgf)
2009 actual_x_data%screen_funct_is_initialized = .false.
2010 END IF
2011
2012 ! ** maps
2013 IF (ASSOCIATED(actual_x_data%map_atoms_to_cpus)) THEN
2014 DO i = 1, SIZE(actual_x_data%map_atoms_to_cpus)
2015 DEALLOCATE (actual_x_data%map_atoms_to_cpus(i)%iatom_list)
2016 DEALLOCATE (actual_x_data%map_atoms_to_cpus(i)%jatom_list)
2017 END DO
2018 DEALLOCATE (actual_x_data%map_atoms_to_cpus)
2019 END IF
2020
2021 IF (actual_x_data%do_hfx_ri) THEN
2022 CALL hfx_ri_release(actual_x_data%ri_data)
2023 IF (ASSOCIATED(actual_x_data%ri_data%ri_section)) THEN
2024 logger => cp_get_default_logger()
2025 CALL cp_print_key_finished_output(actual_x_data%ri_data%unit_nr_dbcsr, logger, actual_x_data%ri_data%ri_section, &
2026 "PRINT%RI_INFO")
2027 END IF
2028 IF (ASSOCIATED(actual_x_data%ri_data%hfx_section)) THEN
2029 logger => cp_get_default_logger()
2030 CALL cp_print_key_finished_output(actual_x_data%ri_data%unit_nr, logger, actual_x_data%ri_data%hfx_section, &
2031 "HF_INFO")
2032 END IF
2033 DEALLOCATE (actual_x_data%ri_data)
2034 END IF
2035 END DO
2036
2037 END DO
2038
2039 DEALLOCATE (x_data)
2040 END SUBROUTINE hfx_release
2041
2042! **************************************************************************************************
2043!> \brief - This routine computes the neighbor cells that are taken into account
2044!> in periodic runs
2045!> \param x_data contains all relevant data structures for hfx runs
2046!> \param pbc_shells number of shells taken into account
2047!> \param cell cell
2048!> \param i_thread current thread ID
2049!> \param nkp_grid ...
2050!> \par History
2051!> 09.2007 created [Manuel Guidon]
2052!> \author Manuel Guidon
2053! **************************************************************************************************
2054 SUBROUTINE hfx_create_neighbor_cells(x_data, pbc_shells, cell, i_thread, nkp_grid)
2055 TYPE(hfx_type), POINTER :: x_data
2056 INTEGER, INTENT(INOUT) :: pbc_shells
2057 TYPE(cell_type), POINTER :: cell
2058 INTEGER, INTENT(IN) :: i_thread
2059 INTEGER, DIMENSION(3), OPTIONAL :: nkp_grid
2060
2061 CHARACTER(LEN=512) :: error_msg
2062 CHARACTER(LEN=64) :: char_nshells
2063 INTEGER :: i, idx, ikind, ipgf, iset, ishell, j, jkind, jpgf, jset, jshell, k, kshell, l, &
2064 m(3), max_shell, nkp(3), nseta, nsetb, perd(3), total_number_of_cells, ub, ub_max
2065 INTEGER, DIMENSION(:), POINTER :: la_max, lb_max, npgfa, npgfb
2066 LOGICAL :: do_kpoints, image_cell_found, &
2067 nothing_more_to_add
2068 REAL(dp) :: cross_product(3), dist_min, distance(14), l_min, normal(3, 6), p(3, 14), &
2069 plane_vector(3, 2), point_in_plane(3), r(3), r1, r_max, r_max_stress, s(3), x, y, z, zeta1
2070 REAL(dp), DIMENSION(:, :), POINTER :: zeta, zetb
2071 TYPE(hfx_cell_type), ALLOCATABLE, DIMENSION(:) :: tmp_neighbor_cells
2072
2073 total_number_of_cells = 0
2074
2075 nkp = 1
2076 IF (PRESENT(nkp_grid)) nkp = nkp_grid
2077 do_kpoints = any(nkp > 1)
2078
2079 ! ** Check some settings
2080 IF (i_thread == 1) THEN
2081 IF (x_data%potential_parameter%potential_type /= do_potential_truncated .AND. &
2082 x_data%potential_parameter%potential_type /= do_potential_short .AND. &
2083 x_data%potential_parameter%potential_type /= do_potential_mix_cl_trunc .AND. &
2084 x_data%potential_parameter%potential_type /= do_potential_id) THEN
2085 CALL cp_warn(__location__, &
2086 "Periodic Hartree Fock calculation requested without use "// &
2087 "of a truncated or shortrange potential. This may lead to unphysical total energies. "// &
2088 "Use a truncated potential to avoid possible problems.")
2089 ELSE IF (x_data%potential_parameter%potential_type /= do_potential_id) THEN
2090 !If k-points, use the Born-von Karman super cell as reference
2091 l_min = min(real(nkp(1), dp)*plane_distance(1, 0, 0, cell), &
2092 REAL(nkp(2), dp)*plane_distance(0, 1, 0, cell), &
2093 REAL(nkp(3), dp)*plane_distance(0, 0, 1, cell))
2094 l_min = 0.5_dp*l_min
2095 IF (x_data%potential_parameter%cutoff_radius >= l_min) THEN
2096 IF (.NOT. do_kpoints) THEN
2097 WRITE (error_msg, "(A,F6.3,A,F6.3,A)") &
2098 "Periodic Hartree Fock calculation requested with the use "// &
2099 "of a truncated or shortrange potential. "// &
2100 "The cutoff radius (", x_data%potential_parameter%cutoff_radius/a_bohr*1e-10_dp, &
2101 " A) is larger than half the minimal cell dimension (", &
2102 l_min/a_bohr*1e-10_dp, " A). This may lead to unphysical "// &
2103 "total energies. Reduce the cutoff radius in order to avoid "// &
2104 "possible problems."
2105 ELSE
2106 WRITE (error_msg, "(A,F6.3,A,F6.3,A)") &
2107 "K-point Hartree-Fock calculation requested with the use of a "// &
2108 "truncated or shortrange potential. The cutoff radius (", &
2109 x_data%potential_parameter%cutoff_radius/a_bohr*1e-10_dp, &
2110 " A) is larger than half the minimal Born-von Karman supercell dimension (", &
2111 l_min/a_bohr*1e-10_dp, " A). This may lead "// &
2112 "to unphysical total energies. Reduce the cutoff radius or increase "// &
2113 "the number of K-points in order to avoid possible problems."
2114 END IF
2115 CALL cp_warn(__location__, error_msg)
2116 END IF
2117 END IF
2118 END IF
2119
2120 SELECT CASE (x_data%potential_parameter%potential_type)
2121 CASE (do_potential_truncated, do_potential_mix_cl_trunc, do_potential_short)
2122 r_max = 0.0_dp
2123 DO ikind = 1, SIZE(x_data%basis_parameter)
2124 la_max => x_data%basis_parameter(ikind)%lmax
2125 zeta => x_data%basis_parameter(ikind)%zet
2126 nseta = x_data%basis_parameter(ikind)%nset
2127 npgfa => x_data%basis_parameter(ikind)%npgf
2128 DO jkind = 1, SIZE(x_data%basis_parameter)
2129 lb_max => x_data%basis_parameter(jkind)%lmax
2130 zetb => x_data%basis_parameter(jkind)%zet
2131 nsetb = x_data%basis_parameter(jkind)%nset
2132 npgfb => x_data%basis_parameter(jkind)%npgf
2133 DO iset = 1, nseta
2134 DO jset = 1, nsetb
2135 DO ipgf = 1, npgfa(iset)
2136 DO jpgf = 1, npgfb(jset)
2137 zeta1 = zeta(ipgf, iset) + zetb(jpgf, jset)
2138 r1 = 1.0_dp/sqrt(zeta1)*mul_fact(la_max(iset) + lb_max(jset))* &
2139 sqrt(-log(x_data%screening_parameter%eps_schwarz))
2140 r_max = max(r1, r_max)
2141 END DO
2142 END DO
2143 END DO
2144 END DO
2145 END DO
2146 END DO
2147
2148 r_max = 2.0_dp*r_max + x_data%potential_parameter%cutoff_radius
2149 nothing_more_to_add = .false.
2150 max_shell = 0
2151 total_number_of_cells = 0
2152 ub = 1
2153 DEALLOCATE (x_data%neighbor_cells)
2154 ALLOCATE (x_data%neighbor_cells(1))
2155 x_data%neighbor_cells(1)%cell = 0.0_dp
2156 x_data%neighbor_cells(1)%cell_r = 0.0_dp
2157
2158 ! ** What follows is kind of a ray tracing algorithm
2159 ! ** Given a image cell (ishell, jshell, kshell) we try to figure out the
2160 ! ** shortest distance of this image cell to the basic unit cell (0,0,0), i.e. the point
2161 ! ** (0.0, 0.0, 0.0)
2162 ! ** This is achieved by checking the 8 Corners of the cell, and, in addition, the shortest distance
2163 ! ** to all 6 faces. The faces are only taken into account if the penetration point of the normal
2164 ! ** to the plane defined by a face lies within this face.
2165 ! ** This is very fast, because no trigonometric functions are being used
2166 ! ** The points are defined as follows
2167 ! **
2168 ! **
2169 ! ** _________________________
2170 ! ** /P4____________________P8/|
2171 ! ** / / ___________________/ / |
2172 ! ** / / /| | / / | z
2173 ! ** / / / | | / / . | /|\ _ y
2174 ! ** / / /| | | / / /| | | /|
2175 ! ** / / / | | | / / / | | | /
2176 ! ** / / / | | | / / /| | | | /
2177 ! ** / /_/___| | |__________/ / / | | | |/
2178 ! ** /P2______| | |_________P6/ / | | | ----------> x
2179 ! ** | _______| | |_________| | | | | |
2180 ! ** | | | | | |________________| | |
2181 ! ** | | | |P3___________________P7 |
2182 ! ** | | | / / _________________ / /
2183 ! ** | | | / / / | | |/ / /
2184 ! ** | | | / / / | | | / /
2185 ! ** | | |/ / / | | |/ /
2186 ! ** | | | / / | | ' /
2187 ! ** | | |/_/_______________| | /
2188 ! ** | |____________________| | /
2189 ! ** |P1_____________________P5/
2190 ! **
2191 ! **
2192
2193 DO WHILE (.NOT. nothing_more_to_add)
2194 ! Calculate distances to the eight points P1 to P8
2195 image_cell_found = .false.
2196 ALLOCATE (tmp_neighbor_cells(1:ub))
2197 DO i = 1, ub - 1
2198 tmp_neighbor_cells(i) = x_data%neighbor_cells(i)
2199 END DO
2200 ub_max = (2*max_shell + 1)**3
2201 DEALLOCATE (x_data%neighbor_cells)
2202 ALLOCATE (x_data%neighbor_cells(1:ub_max))
2203 DO i = 1, ub - 1
2204 x_data%neighbor_cells(i) = tmp_neighbor_cells(i)
2205 END DO
2206 DO i = ub, ub_max
2207 x_data%neighbor_cells(i)%cell = 0.0_dp
2208 x_data%neighbor_cells(i)%cell_r = 0.0_dp
2209 END DO
2210
2211 DEALLOCATE (tmp_neighbor_cells)
2212
2213 perd(1:3) = x_data%periodic_parameter%perd(1:3)
2214
2215 DO ishell = -max_shell*perd(1), max_shell*perd(1)
2216 DO jshell = -max_shell*perd(2), max_shell*perd(2)
2217 DO kshell = -max_shell*perd(3), max_shell*perd(3)
2218 IF (max(abs(ishell), abs(jshell), abs(kshell)) /= max_shell) cycle
2219 idx = 0
2220 DO j = 0, 1
2221 x = -1.0_dp/2.0_dp + j*1.0_dp
2222 DO k = 0, 1
2223 y = -1.0_dp/2.0_dp + k*1.0_dp
2224 DO l = 0, 1
2225 z = -1.0_dp/2.0_dp + l*1.0_dp
2226 idx = idx + 1
2227 p(1, idx) = x + ishell
2228 p(2, idx) = y + jshell
2229 p(3, idx) = z + kshell
2230 CALL scaled_to_real(r, p(:, idx), cell)
2231 distance(idx) = sqrt(sum(r**2))
2232 p(1:3, idx) = r
2233 END DO
2234 END DO
2235 END DO
2236 ! Now check distance to Faces and only take them into account if the base point lies within quadrilateral
2237
2238 ! Face A (1342) 1 is the reference
2239 idx = idx + 1
2240 plane_vector(:, 1) = p(:, 3) - p(:, 1)
2241 plane_vector(:, 2) = p(:, 2) - p(:, 1)
2242 cross_product(1) = plane_vector(2, 1)*plane_vector(3, 2) - plane_vector(3, 1)*plane_vector(2, 2)
2243 cross_product(2) = plane_vector(3, 1)*plane_vector(1, 2) - plane_vector(1, 1)*plane_vector(3, 2)
2244 cross_product(3) = plane_vector(1, 1)*plane_vector(2, 2) - plane_vector(2, 1)*plane_vector(1, 2)
2245 normal(:, 1) = cross_product/sqrt(sum(cross_product**2))
2246 point_in_plane = -normal(:, 1)*(normal(1, 1)*p(1, 1) + normal(2, 1)*p(2, 1) + normal(3, 1)*p(3, 1))
2247
2248 IF (point_is_in_quadrilateral(p(:, 1), p(:, 3), p(:, 4), p(:, 2), point_in_plane)) THEN
2249 distance(idx) = abs(normal(1, 1)*p(1, 1) + normal(2, 1)*p(2, 1) + normal(3, 1)*p(3, 1))
2250 ELSE
2251 distance(idx) = huge(distance(idx))
2252 END IF
2253
2254 ! Face B (1562) 1 is the reference
2255 idx = idx + 1
2256 plane_vector(:, 1) = p(:, 2) - p(:, 1)
2257 plane_vector(:, 2) = p(:, 5) - p(:, 1)
2258 cross_product(1) = plane_vector(2, 1)*plane_vector(3, 2) - plane_vector(3, 1)*plane_vector(2, 2)
2259 cross_product(2) = plane_vector(3, 1)*plane_vector(1, 2) - plane_vector(1, 1)*plane_vector(3, 2)
2260 cross_product(3) = plane_vector(1, 1)*plane_vector(2, 2) - plane_vector(2, 1)*plane_vector(1, 2)
2261 normal(:, 1) = cross_product/sqrt(sum(cross_product**2))
2262 point_in_plane = -normal(:, 1)*(normal(1, 1)*p(1, 1) + normal(2, 1)*p(2, 1) + normal(3, 1)*p(3, 1))
2263
2264 IF (point_is_in_quadrilateral(p(:, 1), p(:, 5), p(:, 6), p(:, 2), point_in_plane)) THEN
2265 distance(idx) = abs(normal(1, 1)*p(1, 1) + normal(2, 1)*p(2, 1) + normal(3, 1)*p(3, 1))
2266 ELSE
2267 distance(idx) = huge(distance(idx))
2268 END IF
2269
2270 ! Face C (5786) 5 is the reference
2271 idx = idx + 1
2272 plane_vector(:, 1) = p(:, 7) - p(:, 5)
2273 plane_vector(:, 2) = p(:, 6) - p(:, 5)
2274 cross_product(1) = plane_vector(2, 1)*plane_vector(3, 2) - plane_vector(3, 1)*plane_vector(2, 2)
2275 cross_product(2) = plane_vector(3, 1)*plane_vector(1, 2) - plane_vector(1, 1)*plane_vector(3, 2)
2276 cross_product(3) = plane_vector(1, 1)*plane_vector(2, 2) - plane_vector(2, 1)*plane_vector(1, 2)
2277 normal(:, 1) = cross_product/sqrt(sum(cross_product**2))
2278 point_in_plane = -normal(:, 1)*(normal(1, 1)*p(1, 5) + normal(2, 1)*p(2, 5) + normal(3, 1)*p(3, 5))
2279
2280 IF (point_is_in_quadrilateral(p(:, 5), p(:, 7), p(:, 8), p(:, 6), point_in_plane)) THEN
2281 distance(idx) = abs(normal(1, 1)*p(1, 5) + normal(2, 1)*p(2, 5) + normal(3, 1)*p(3, 5))
2282 ELSE
2283 distance(idx) = huge(distance(idx))
2284 END IF
2285
2286 ! Face D (3784) 3 is the reference
2287 idx = idx + 1
2288 plane_vector(:, 1) = p(:, 7) - p(:, 3)
2289 plane_vector(:, 2) = p(:, 4) - p(:, 3)
2290 cross_product(1) = plane_vector(2, 1)*plane_vector(3, 2) - plane_vector(3, 1)*plane_vector(2, 2)
2291 cross_product(2) = plane_vector(3, 1)*plane_vector(1, 2) - plane_vector(1, 1)*plane_vector(3, 2)
2292 cross_product(3) = plane_vector(1, 1)*plane_vector(2, 2) - plane_vector(2, 1)*plane_vector(1, 2)
2293 normal(:, 1) = cross_product/sqrt(sum(cross_product**2))
2294 point_in_plane = -normal(:, 1)*(normal(1, 1)*p(1, 3) + normal(2, 1)*p(2, 3) + normal(3, 1)*p(3, 3))
2295
2296 IF (point_is_in_quadrilateral(p(:, 3), p(:, 7), p(:, 8), p(:, 4), point_in_plane)) THEN
2297 distance(idx) = abs(normal(1, 1)*p(1, 3) + normal(2, 1)*p(2, 3) + normal(3, 1)*p(3, 3))
2298 ELSE
2299 distance(idx) = huge(distance(idx))
2300 END IF
2301
2302 ! Face E (2684) 2 is the reference
2303 idx = idx + 1
2304 plane_vector(:, 1) = p(:, 6) - p(:, 2)
2305 plane_vector(:, 2) = p(:, 4) - p(:, 2)
2306 cross_product(1) = plane_vector(2, 1)*plane_vector(3, 2) - plane_vector(3, 1)*plane_vector(2, 2)
2307 cross_product(2) = plane_vector(3, 1)*plane_vector(1, 2) - plane_vector(1, 1)*plane_vector(3, 2)
2308 cross_product(3) = plane_vector(1, 1)*plane_vector(2, 2) - plane_vector(2, 1)*plane_vector(1, 2)
2309 normal(:, 1) = cross_product/sqrt(sum(cross_product**2))
2310 point_in_plane = -normal(:, 1)*(normal(1, 1)*p(1, 2) + normal(2, 1)*p(2, 2) + normal(3, 1)*p(3, 2))
2311
2312 IF (point_is_in_quadrilateral(p(:, 2), p(:, 6), p(:, 8), p(:, 4), point_in_plane)) THEN
2313 distance(idx) = abs(normal(1, 1)*p(1, 2) + normal(2, 1)*p(2, 2) + normal(3, 1)*p(3, 2))
2314 ELSE
2315 distance(idx) = huge(distance(idx))
2316 END IF
2317
2318 ! Face F (1573) 1 is the reference
2319 idx = idx + 1
2320 plane_vector(:, 1) = p(:, 5) - p(:, 1)
2321 plane_vector(:, 2) = p(:, 3) - p(:, 1)
2322 cross_product(1) = plane_vector(2, 1)*plane_vector(3, 2) - plane_vector(3, 1)*plane_vector(2, 2)
2323 cross_product(2) = plane_vector(3, 1)*plane_vector(1, 2) - plane_vector(1, 1)*plane_vector(3, 2)
2324 cross_product(3) = plane_vector(1, 1)*plane_vector(2, 2) - plane_vector(2, 1)*plane_vector(1, 2)
2325 normal(:, 1) = cross_product/sqrt(sum(cross_product**2))
2326 point_in_plane = -normal(:, 1)*(normal(1, 1)*p(1, 1) + normal(2, 1)*p(2, 1) + normal(3, 1)*p(3, 1))
2327
2328 IF (point_is_in_quadrilateral(p(:, 1), p(:, 5), p(:, 7), p(:, 3), point_in_plane)) THEN
2329 distance(idx) = abs(normal(1, 1)*p(1, 1) + normal(2, 1)*p(2, 1) + normal(3, 1)*p(3, 1))
2330 ELSE
2331 distance(idx) = huge(distance(idx))
2332 END IF
2333
2334 dist_min = minval(distance)
2335 IF (max_shell == 0) THEN
2336 image_cell_found = .true.
2337 END IF
2338 IF (dist_min < r_max) THEN
2339 total_number_of_cells = total_number_of_cells + 1
2340 x_data%neighbor_cells(ub)%cell = real([ishell, jshell, kshell], dp)
2341 ub = ub + 1
2342 image_cell_found = .true.
2343 END IF
2344
2345 END DO
2346 END DO
2347 END DO
2348 IF (image_cell_found) THEN
2349 max_shell = max_shell + 1
2350 ELSE
2351 nothing_more_to_add = .true.
2352 END IF
2353 END DO
2354 ! now remove what is not needed
2355 ALLOCATE (tmp_neighbor_cells(total_number_of_cells))
2356 DO i = 1, ub - 1
2357 tmp_neighbor_cells(i) = x_data%neighbor_cells(i)
2358 END DO
2359 DEALLOCATE (x_data%neighbor_cells)
2360 ! If we only need the supercell, total_number_of_cells is still 0, repair
2361 IF (total_number_of_cells == 0) THEN
2362 total_number_of_cells = 1
2363 ALLOCATE (x_data%neighbor_cells(total_number_of_cells))
2364 DO i = 1, total_number_of_cells
2365 x_data%neighbor_cells(i)%cell = 0.0_dp
2366 x_data%neighbor_cells(i)%cell_r = 0.0_dp
2367 END DO
2368 ELSE
2369 ALLOCATE (x_data%neighbor_cells(total_number_of_cells))
2370 DO i = 1, total_number_of_cells
2371 x_data%neighbor_cells(i) = tmp_neighbor_cells(i)
2372 END DO
2373 END IF
2374 DEALLOCATE (tmp_neighbor_cells)
2375
2376 IF (x_data%periodic_parameter%number_of_shells == do_hfx_auto_shells) THEN
2377 ! Do nothing
2378 ELSE
2379 total_number_of_cells = 0
2380 DO i = 0, x_data%periodic_parameter%number_of_shells
2381 total_number_of_cells = total_number_of_cells + count_cells_perd(i, x_data%periodic_parameter%perd)
2382 END DO
2383 IF (total_number_of_cells < SIZE(x_data%neighbor_cells)) THEN
2384 IF (i_thread == 1) THEN
2385 WRITE (char_nshells, '(I3)') SIZE(x_data%neighbor_cells)
2386 WRITE (error_msg, '(A,A,A)') "Periodic Hartree Fock calculation requested with use "// &
2387 "of a truncated potential. The number of shells to be considered "// &
2388 "might be too small. CP2K conservatively estimates to need "//trim(char_nshells)//" periodic images "// &
2389 "Please carefully check if you get converged results."
2390 cpwarn(error_msg)
2391 END IF
2392 END IF
2393 total_number_of_cells = 0
2394 DO i = 0, x_data%periodic_parameter%number_of_shells
2395 total_number_of_cells = total_number_of_cells + count_cells_perd(i, x_data%periodic_parameter%perd)
2396 END DO
2397 DEALLOCATE (x_data%neighbor_cells)
2398
2399 ALLOCATE (x_data%neighbor_cells(total_number_of_cells))
2400 m = 0
2401 i = 1
2402 DO WHILE (sum(m**2) <= x_data%periodic_parameter%number_of_shells)
2403 x_data%neighbor_cells(i)%cell = real(m, dp)
2404 CALL next_image_cell_perd(m, x_data%periodic_parameter%perd)
2405 i = i + 1
2406 END DO
2407 END IF
2408 CASE DEFAULT
2409 total_number_of_cells = 0
2410 IF (pbc_shells == -1) pbc_shells = 0
2411 DO i = 0, pbc_shells
2412 total_number_of_cells = total_number_of_cells + count_cells_perd(i, x_data%periodic_parameter%perd)
2413 END DO
2414 DEALLOCATE (x_data%neighbor_cells)
2415
2416 ALLOCATE (x_data%neighbor_cells(total_number_of_cells))
2417
2418 m = 0
2419 i = 1
2420 DO WHILE (sum(m**2) <= pbc_shells)
2421 x_data%neighbor_cells(i)%cell = real(m, dp)
2422 CALL next_image_cell_perd(m, x_data%periodic_parameter%perd)
2423 i = i + 1
2424 END DO
2425 END SELECT
2426
2427 ! ** Transform into real coord
2428 DO i = 1, SIZE(x_data%neighbor_cells)
2429 r = 0.0_dp
2430 x_data%neighbor_cells(i)%cell_r(:) = 0.0_dp
2431 s = x_data%neighbor_cells(i)%cell(:)
2432 CALL scaled_to_real(x_data%neighbor_cells(i)%cell_r, s, cell)
2433 END DO
2434 x_data%periodic_parameter%number_of_shells = pbc_shells
2435
2436 r_max_stress = 0.0_dp
2437 DO i = 1, SIZE(x_data%neighbor_cells)
2438 r_max_stress = max(r_max_stress, maxval(abs(x_data%neighbor_cells(i)%cell_r(:))))
2439 END DO
2440 r_max_stress = r_max_stress + abs(maxval(cell%hmat(:, :)))
2441 x_data%periodic_parameter%R_max_stress = r_max_stress
2442
2443 END SUBROUTINE hfx_create_neighbor_cells
2444
2445 ! performs a fuzzy check of being in a quadrilateral
2446! **************************************************************************************************
2447!> \brief ...
2448!> \param A ...
2449!> \param B ...
2450!> \param C ...
2451!> \param D ...
2452!> \param P ...
2453!> \return ...
2454! **************************************************************************************************
2455 FUNCTION point_is_in_quadrilateral(A, B, C, D, P)
2456 REAL(dp) :: a(3), b(3), c(3), d(3), p(3)
2457 LOGICAL :: point_is_in_quadrilateral
2458
2459 REAL(dp), PARAMETER :: fuzzy = 1000.0_dp*epsilon(1.0_dp)
2460
2461 REAL(dp) :: dot00, dot01, dot02, dot11, dot12, &
2462 invdenom, u, v, v0(3), v1(3), v2(3)
2463
2464 point_is_in_quadrilateral = .false.
2465
2466 ! ** Check for both triangles ABC and ACD
2467 ! **
2468 ! ** D -------------- C
2469 ! ** / /
2470 ! ** / /
2471 ! ** A----------------B
2472 ! **
2473 ! **
2474 ! **
2475
2476 ! ** ABC
2477
2478 v0 = d - a
2479 v1 = c - a
2480 v2 = p - a
2481
2482 ! ** Compute dot products
2483 dot00 = dot_product(v0, v0)
2484 dot01 = dot_product(v0, v1)
2485 dot02 = dot_product(v0, v2)
2486 dot11 = dot_product(v1, v1)
2487 dot12 = dot_product(v1, v2)
2488
2489 ! ** Compute barycentric coordinates
2490 invdenom = 1/(dot00*dot11 - dot01*dot01)
2491 u = (dot11*dot02 - dot01*dot12)*invdenom
2492 v = (dot00*dot12 - dot01*dot02)*invdenom
2493 ! ** Check if point is in triangle
2494 IF ((u >= 0 - fuzzy) .AND. (v >= 0 - fuzzy) .AND. (u + v <= 1 + fuzzy)) THEN
2495 point_is_in_quadrilateral = .true.
2496 RETURN
2497 END IF
2498 v0 = c - a
2499 v1 = b - a
2500 v2 = p - a
2501
2502 ! ** Compute dot products
2503 dot00 = dot_product(v0, v0)
2504 dot01 = dot_product(v0, v1)
2505 dot02 = dot_product(v0, v2)
2506 dot11 = dot_product(v1, v1)
2507 dot12 = dot_product(v1, v2)
2508
2509 ! ** Compute barycentric coordinates
2510 invdenom = 1/(dot00*dot11 - dot01*dot01)
2511 u = (dot11*dot02 - dot01*dot12)*invdenom
2512 v = (dot00*dot12 - dot01*dot02)*invdenom
2513
2514 ! ** Check if point is in triangle
2515 IF ((u >= 0 - fuzzy) .AND. (v >= 0 - fuzzy) .AND. (u + v <= 1 + fuzzy)) THEN
2516 point_is_in_quadrilateral = .true.
2517 RETURN
2518 END IF
2519
2520 END FUNCTION point_is_in_quadrilateral
2521
2522! **************************************************************************************************
2523!> \brief - This routine deletes all list entries in a container in order to
2524!> deallocate the memory.
2525!> \param container container that contains the compressed elements
2526!> \param memory_usage ...
2527!> \param do_disk_storage ...
2528!> \par History
2529!> 10.2007 created [Manuel Guidon]
2530!> \author Manuel Guidon
2531! **************************************************************************************************
2532 SUBROUTINE hfx_init_container(container, memory_usage, do_disk_storage)
2533 TYPE(hfx_container_type) :: container
2534 INTEGER :: memory_usage
2535 LOGICAL :: do_disk_storage
2536
2537 TYPE(hfx_container_node), POINTER :: current, next
2538
2539!! DEALLOCATE memory
2540
2541 current => container%first
2542 DO WHILE (ASSOCIATED(current))
2543 next => current%next
2544 DEALLOCATE (current)
2545 current => next
2546 END DO
2547
2548 !! Allocate first list entry, init members
2549 ALLOCATE (container%first)
2550 container%first%prev => null()
2551 container%first%next => null()
2552 container%current => container%first
2553 container%current%data = 0
2554 container%element_counter = 1
2555 memory_usage = 1
2556
2557 IF (do_disk_storage) THEN
2558 !! close the file, if this is no the first time
2559 IF (container%unit /= -1) THEN
2560 CALL close_file(unit_number=container%unit)
2561 END IF
2562 CALL open_file(file_name=trim(container%filename), file_status="UNKNOWN", file_form="UNFORMATTED", file_action="WRITE", &
2563 unit_number=container%unit)
2564 END IF
2565
2566 END SUBROUTINE hfx_init_container
2567
2568! **************************************************************************************************
2569!> \brief - This routine stores the data obtained from the load balance routine
2570!> for the energy
2571!> \param ptr_to_distr contains data to store
2572!> \param x_data contains all relevant data structures for hfx runs
2573!> \par History
2574!> 09.2007 created [Manuel Guidon]
2575!> \author Manuel Guidon
2576! **************************************************************************************************
2577 SUBROUTINE hfx_set_distr_energy(ptr_to_distr, x_data)
2578 TYPE(hfx_distribution), DIMENSION(:), POINTER :: ptr_to_distr
2579 TYPE(hfx_type), POINTER :: x_data
2580
2581 DEALLOCATE (x_data%distribution_energy)
2582
2583 ALLOCATE (x_data%distribution_energy(SIZE(ptr_to_distr)))
2584 x_data%distribution_energy = ptr_to_distr
2585
2586 END SUBROUTINE hfx_set_distr_energy
2587
2588! **************************************************************************************************
2589!> \brief - This routine stores the data obtained from the load balance routine
2590!> for the forces
2591!> \param ptr_to_distr contains data to store
2592!> \param x_data contains all relevant data structures for hfx runs
2593!> \par History
2594!> 09.2007 created [Manuel Guidon]
2595!> \author Manuel Guidon
2596! **************************************************************************************************
2597 SUBROUTINE hfx_set_distr_forces(ptr_to_distr, x_data)
2598 TYPE(hfx_distribution), DIMENSION(:), POINTER :: ptr_to_distr
2599 TYPE(hfx_type), POINTER :: x_data
2600
2601 DEALLOCATE (x_data%distribution_forces)
2602
2603 ALLOCATE (x_data%distribution_forces(SIZE(ptr_to_distr)))
2604 x_data%distribution_forces = ptr_to_distr
2605
2606 END SUBROUTINE hfx_set_distr_forces
2607
2608! **************************************************************************************************
2609!> \brief - resets the maximum memory usage for a HFX calculation subtracting
2610!> all relevant buffers from the input MAX_MEM value and add 10% of
2611!> safety margin
2612!> \param memory_parameter Memory information
2613!> \param subtr_size_mb size of buffers in MiB
2614!> \par History
2615!> 02.2009 created [Manuel Guidon]
2616!> \author Manuel Guidon
2617! **************************************************************************************************
2618 SUBROUTINE hfx_reset_memory_usage_counter(memory_parameter, subtr_size_mb)
2619
2620 TYPE(hfx_memory_type) :: memory_parameter
2621 INTEGER(int_8), INTENT(IN) :: subtr_size_mb
2622
2623 INTEGER(int_8) :: max_memory
2624
2625 max_memory = memory_parameter%max_memory
2626 max_memory = max_memory - subtr_size_mb
2627 IF (max_memory <= 0) THEN
2628 memory_parameter%do_all_on_the_fly = .true.
2629 memory_parameter%max_compression_counter = 0
2630 ELSE
2631 memory_parameter%do_all_on_the_fly = .false.
2632 memory_parameter%max_compression_counter = max_memory*1024_int_8*128_int_8
2633 END IF
2634 END SUBROUTINE hfx_reset_memory_usage_counter
2635
2636! **************************************************************************************************
2637!> \brief - This routine prints some information on HFX
2638!> \param x_data contains all relevant data structures for hfx runs
2639!> \param hfx_section HFX input section
2640!> \par History
2641!> 03.2008 created [Manuel Guidon]
2642!> \author Manuel Guidon
2643! **************************************************************************************************
2644 SUBROUTINE hfx_print_std_info(x_data, hfx_section)
2645 TYPE(hfx_type), POINTER :: x_data
2646 TYPE(section_vals_type), POINTER :: hfx_section
2647
2648 INTEGER :: iw
2649 TYPE(cp_logger_type), POINTER :: logger
2650
2651 NULLIFY (logger)
2652 logger => cp_get_default_logger()
2653
2654 iw = cp_print_key_unit_nr(logger, hfx_section, "HF_INFO", &
2655 extension=".scfLog")
2656
2657 IF (iw > 0) THEN
2658 WRITE (unit=iw, fmt="((T3,A,T73,ES8.1))") &
2659 "HFX_INFO| EPS_SCHWARZ: ", x_data%screening_parameter%eps_schwarz
2660 WRITE (unit=iw, fmt="((T3,A,T73,ES8.1))") &
2661 "HFX_INFO| EPS_SCHWARZ_FORCES ", x_data%screening_parameter%eps_schwarz_forces
2662 WRITE (unit=iw, fmt="((T3,A,T73,ES8.1))") &
2663 "HFX_INFO| EPS_STORAGE_SCALING: ", x_data%memory_parameter%eps_storage_scaling
2664 WRITE (unit=iw, fmt="((T3,A,T61,I20))") &
2665 "HFX_INFO| NBINS: ", x_data%load_balance_parameter%nbins
2666 WRITE (unit=iw, fmt="((T3,A,T61,I20))") &
2667 "HFX_INFO| BLOCK_SIZE: ", x_data%load_balance_parameter%block_size
2668 IF (x_data%periodic_parameter%do_periodic) THEN
2669 IF (x_data%periodic_parameter%mode == -1) THEN
2670 WRITE (unit=iw, fmt="((T3,A,T77,A))") &
2671 "HFX_INFO| NUMBER_OF_SHELLS: ", "AUTO"
2672 ELSE
2673 WRITE (unit=iw, fmt="((T3,A,T61,I20))") &
2674 "HFX_INFO| NUMBER_OF_SHELLS: ", x_data%periodic_parameter%mode
2675 END IF
2676 WRITE (unit=iw, fmt="((T3,A,T61,I20))") &
2677 "HFX_INFO| Number of periodic shells considered: ", x_data%periodic_parameter%number_of_shells
2678 WRITE (unit=iw, fmt="((T3,A,T61,I20),/)") &
2679 "HFX_INFO| Number of periodic cells considered: ", SIZE(x_data%neighbor_cells)
2680 ELSE
2681 WRITE (unit=iw, fmt="((T3,A,T77,A))") &
2682 "HFX_INFO| Number of periodic shells considered: ", "NONE"
2683 WRITE (unit=iw, fmt="((T3,A,T77,A),/)") &
2684 "HFX_INFO| Number of periodic cells considered: ", "NONE"
2685 END IF
2686 END IF
2687 END SUBROUTINE hfx_print_std_info
2688
2689! **************************************************************************************************
2690!> \brief ...
2691!> \param ri_data ...
2692!> \param hfx_section ...
2693! **************************************************************************************************
2694 SUBROUTINE hfx_print_ri_info(ri_data, hfx_section)
2695 TYPE(hfx_ri_type), POINTER :: ri_data
2696 TYPE(section_vals_type), POINTER :: hfx_section
2697
2698 INTEGER :: iw
2699 REAL(dp) :: rc_ang
2700 TYPE(cp_logger_type), POINTER :: logger
2701 TYPE(section_vals_type), POINTER :: ri_section
2702
2703 NULLIFY (logger, ri_section)
2704 logger => cp_get_default_logger()
2705
2706 ri_section => ri_data%ri_section
2707
2708 iw = cp_print_key_unit_nr(logger, hfx_section, "HF_INFO", &
2709 extension=".scfLog")
2710
2711 IF (iw > 0) THEN
2712
2713 associate(ri_metric => ri_data%ri_metric, hfx_pot => ri_data%hfx_pot)
2714 SELECT CASE (ri_metric%potential_type)
2715 CASE (do_potential_coulomb)
2716 WRITE (unit=iw, fmt="(/T3,A,T74,A)") &
2717 "HFX_RI_INFO| RI metric: ", "COULOMB"
2718 CASE (do_potential_short)
2719 WRITE (unit=iw, fmt="(T3,A,T71,A)") &
2720 "HFX_RI_INFO| RI metric: ", "SHORTRANGE"
2721 WRITE (iw, '(T3,A,T61,F20.10)') &
2722 "HFX_RI_INFO| Omega: ", ri_metric%omega
2723 rc_ang = cp_unit_from_cp2k(ri_metric%cutoff_radius, "angstrom")
2724 WRITE (iw, '(T3,A,T61,F20.10)') &
2725 "HFX_RI_INFO| Cutoff Radius [angstrom]: ", rc_ang
2726 CASE (do_potential_long)
2727 WRITE (unit=iw, fmt="(T3,A,T72,A)") &
2728 "HFX_RI_INFO| RI metric: ", "LONGRANGE"
2729 WRITE (iw, '(T3,A,T61,F20.10)') &
2730 "HFX_RI_INFO| Omega: ", ri_metric%omega
2731 CASE (do_potential_id)
2732 WRITE (unit=iw, fmt="(T3,A,T74,A)") &
2733 "HFX_RI_INFO| RI metric: ", "OVERLAP"
2734 CASE (do_potential_truncated)
2735 WRITE (unit=iw, fmt="(T3,A,T64,A)") &
2736 "HFX_RI_INFO| RI metric: ", "TRUNCATED COULOMB"
2737 rc_ang = cp_unit_from_cp2k(ri_metric%cutoff_radius, "angstrom")
2738 WRITE (iw, '(T3,A,T61,F20.10)') &
2739 "HFX_RI_INFO| Cutoff Radius [angstrom]: ", rc_ang
2740 END SELECT
2741
2742 END associate
2743 SELECT CASE (ri_data%flavor)
2744 CASE (ri_mo)
2745 WRITE (unit=iw, fmt="(T3, A, T79, A)") &
2746 "HFX_RI_INFO| RI flavor: ", "MO"
2747 CASE (ri_pmat)
2748 WRITE (unit=iw, fmt="(T3, A, T78, A)") &
2749 "HFX_RI_INFO| RI flavor: ", "RHO"
2750 END SELECT
2751 SELECT CASE (ri_data%t2c_method)
2752 CASE (hfx_ri_do_2c_iter)
2753 WRITE (unit=iw, fmt="(T3, A, T69, A)") &
2754 "HFX_RI_INFO| Matrix SQRT/INV", "DBCSR / iter"
2755 CASE (hfx_ri_do_2c_diag)
2756 WRITE (unit=iw, fmt="(T3, A, T65, A)") &
2757 "HFX_RI_INFO| Matrix SQRT/INV", "Dense / diag"
2758 END SELECT
2759 WRITE (unit=iw, fmt="(T3, A, T73, ES8.1)") &
2760 "HFX_RI_INFO| EPS_FILTER", ri_data%filter_eps
2761 WRITE (unit=iw, fmt="(T3, A, T73, ES8.1)") &
2762 "HFX_RI_INFO| EPS_FILTER 2-center", ri_data%filter_eps_2c
2763 WRITE (unit=iw, fmt="(T3, A, T73, ES8.1)") &
2764 "HFX_RI_INFO| EPS_FILTER storage", ri_data%filter_eps_storage
2765 WRITE (unit=iw, fmt="(T3, A, T73, ES8.1)") &
2766 "HFX_RI_INFO| EPS_FILTER MO", ri_data%filter_eps_mo
2767 WRITE (unit=iw, fmt="(T3, A, T73, ES8.1)") &
2768 "HFX_RI_INFO| EPS_PGF_ORB", ri_data%eps_pgf_orb
2769 WRITE (unit=iw, fmt="((T3, A, T73, ES8.1))") &
2770 "HFX_RI_INFO| EPS_SCHWARZ: ", ri_data%eps_schwarz
2771 WRITE (unit=iw, fmt="((T3, A, T73, ES8.1))") &
2772 "HFX_RI_INFO| EPS_SCHWARZ_FORCES: ", ri_data%eps_schwarz_forces
2773 WRITE (unit=iw, fmt="(T3, A, T78, I3)") &
2774 "HFX_RI_INFO| Minimum block size", ri_data%min_bsize
2775 WRITE (unit=iw, fmt="(T3, A, T78, I3)") &
2776 "HFX_RI_INFO| MO block size", ri_data%max_bsize_MO
2777 WRITE (unit=iw, fmt="(T3, A, T79, I2)") &
2778 "HFX_RI_INFO| Memory reduction factor", ri_data%n_mem_input
2779 END IF
2780
2781 END SUBROUTINE hfx_print_ri_info
2782
2783! **************************************************************************************************
2784!> \brief ...
2785!> \param x_data ...
2786!> \param hfx_section ...
2787!> \param i_rep ...
2788! **************************************************************************************************
2789 SUBROUTINE hfx_print_info(x_data, hfx_section, i_rep)
2790 TYPE(hfx_type), POINTER :: x_data
2791 TYPE(section_vals_type), POINTER :: hfx_section
2792 INTEGER, INTENT(IN) :: i_rep
2793
2794 INTEGER :: iw
2795 REAL(dp) :: rc_ang
2796 TYPE(cp_logger_type), POINTER :: logger
2797
2798 NULLIFY (logger)
2799 logger => cp_get_default_logger()
2800
2801 iw = cp_print_key_unit_nr(logger, hfx_section, "HF_INFO", &
2802 extension=".scfLog")
2803
2804 IF (iw > 0) THEN
2805 WRITE (unit=iw, fmt="(/,(T3,A,T61,I20))") &
2806 "HFX_INFO| Replica ID: ", i_rep
2807
2808 WRITE (iw, '(T3,A,T61,F20.10)') &
2809 "HFX_INFO| FRACTION: ", x_data%general_parameter%fraction
2810 SELECT CASE (x_data%potential_parameter%potential_type)
2811 CASE (do_potential_coulomb)
2812 WRITE (unit=iw, fmt="((T3,A,T74,A))") &
2813 "HFX_INFO| Interaction Potential: ", "COULOMB"
2814 CASE (do_potential_short)
2815 WRITE (unit=iw, fmt="((T3,A,T71,A))") &
2816 "HFX_INFO| Interaction Potential: ", "SHORTRANGE"
2817 WRITE (iw, '(T3,A,T61,F20.10)') &
2818 "HFX_INFO| Omega: ", x_data%potential_parameter%omega
2819 rc_ang = cp_unit_from_cp2k(x_data%potential_parameter%cutoff_radius, "angstrom")
2820 WRITE (iw, '(T3,A,T61,F20.10)') &
2821 "HFX_INFO| Cutoff Radius [angstrom]: ", rc_ang
2822 CASE (do_potential_long)
2823 WRITE (unit=iw, fmt="((T3,A,T72,A))") &
2824 "HFX_INFO| Interaction Potential: ", "LONGRANGE"
2825 WRITE (iw, '(T3,A,T61,F20.10)') &
2826 "HFX_INFO| Omega: ", x_data%potential_parameter%omega
2827 CASE (do_potential_mix_cl)
2828 WRITE (unit=iw, fmt="((T3,A,T75,A))") &
2829 "HFX_INFO| Interaction Potential: ", "MIX_CL"
2830 WRITE (iw, '(T3,A,T61,F20.10)') &
2831 "HFX_INFO| Omega: ", x_data%potential_parameter%omega
2832 WRITE (iw, '(T3,A,T61,F20.10)') &
2833 "HFX_INFO| SCALE_COULOMB: ", x_data%potential_parameter%scale_coulomb
2834 WRITE (iw, '(T3,A,T61,F20.10)') &
2835 "HFX_INFO| SCALE_LONGRANGE: ", x_data%potential_parameter%scale_longrange
2836 CASE (do_potential_gaussian)
2837 WRITE (unit=iw, fmt="((T3,A,T73,A))") &
2838 "HFX_INFO| Interaction Potential: ", "GAUSSIAN"
2839 WRITE (iw, '(T3,A,T61,F20.10)') &
2840 "HFX_INFO| Omega: ", x_data%potential_parameter%omega
2841 CASE (do_potential_mix_lg)
2842 WRITE (unit=iw, fmt="((T3,A,T75,A))") &
2843 "HFX_INFO| Interaction Potential: ", "MIX_LG"
2844 WRITE (iw, '(T3,A,T61,F20.10)') &
2845 "HFX_INFO| Omega: ", x_data%potential_parameter%omega
2846 WRITE (iw, '(T3,A,T61,F20.10)') &
2847 "HFX_INFO| SCALE_LONGRANGE: ", x_data%potential_parameter%scale_longrange
2848 WRITE (iw, '(T3,A,T61,F20.10)') &
2849 "HFX_INFO| SCALE_GAUSSIAN: ", x_data%potential_parameter%scale_gaussian
2850 CASE (do_potential_id)
2851 WRITE (unit=iw, fmt="((T3,A,T73,A))") &
2852 "HFX_INFO| Interaction Potential: ", "IDENTITY"
2853 CASE (do_potential_truncated)
2854 WRITE (unit=iw, fmt="((T3,A,T72,A))") &
2855 "HFX_INFO| Interaction Potential: ", "TRUNCATED"
2856 rc_ang = cp_unit_from_cp2k(x_data%potential_parameter%cutoff_radius, "angstrom")
2857 WRITE (iw, '(T3,A,T61,F20.10)') &
2858 "HFX_INFO| Cutoff Radius [angstrom]: ", rc_ang
2859 CASE (do_potential_mix_cl_trunc)
2860 WRITE (unit=iw, fmt="((T3,A,T65,A))") &
2861 "HFX_INFO| Interaction Potential: ", "TRUNCATED MIX_CL"
2862 rc_ang = cp_unit_from_cp2k(x_data%potential_parameter%cutoff_radius, "angstrom")
2863 WRITE (iw, '(T3,A,T61,F20.10)') &
2864 "HFX_INFO| Cutoff Radius [angstrom]: ", rc_ang
2865 END SELECT
2866
2867 END IF
2868 IF (x_data%do_hfx_ri) THEN
2869 CALL hfx_print_ri_info(x_data%ri_data, hfx_section)
2870 ELSE
2871 CALL hfx_print_std_info(x_data, hfx_section)
2872 END IF
2873
2874 CALL cp_print_key_finished_output(iw, logger, hfx_section, &
2875 "HF_INFO")
2876 END SUBROUTINE hfx_print_info
2877
2878! **************************************************************************************************
2879!> \brief ...
2880!> \param DATA ...
2881!> \param memory_usage ...
2882! **************************************************************************************************
2883 SUBROUTINE dealloc_containers(DATA, memory_usage)
2884 TYPE(hfx_compression_type) :: data
2885 INTEGER :: memory_usage
2886
2887 INTEGER :: bin, i
2888
2889 DO bin = 1, SIZE(data%maxval_container)
2890 CALL hfx_init_container(data%maxval_container(bin), memory_usage, &
2891 .false.)
2892 DEALLOCATE (data%maxval_container(bin)%first)
2893 END DO
2894 DEALLOCATE (data%maxval_container)
2895 DEALLOCATE (data%maxval_cache)
2896
2897 DO bin = 1, SIZE(data%integral_containers, 2)
2898 DO i = 1, 64
2899 CALL hfx_init_container(data%integral_containers(i, bin), memory_usage, &
2900 .false.)
2901 DEALLOCATE (data%integral_containers(i, bin)%first)
2902 END DO
2903 END DO
2904 DEALLOCATE (data%integral_containers)
2905
2906 DEALLOCATE (data%integral_caches)
2907
2908 END SUBROUTINE dealloc_containers
2909
2910! **************************************************************************************************
2911!> \brief ...
2912!> \param DATA ...
2913!> \param bin_size ...
2914! **************************************************************************************************
2915 SUBROUTINE alloc_containers(DATA, bin_size)
2916 TYPE(hfx_compression_type) :: data
2917 INTEGER, INTENT(IN) :: bin_size
2918
2919 INTEGER :: bin, i
2920
2921 ALLOCATE (data%maxval_cache(bin_size))
2922 DO bin = 1, bin_size
2923 data%maxval_cache(bin)%element_counter = 1
2924 END DO
2925 ALLOCATE (data%maxval_container(bin_size))
2926 DO bin = 1, bin_size
2927 ALLOCATE (data%maxval_container(bin)%first)
2928 data%maxval_container(bin)%first%prev => null()
2929 data%maxval_container(bin)%first%next => null()
2930 data%maxval_container(bin)%current => data%maxval_container(bin)%first
2931 data%maxval_container(bin)%current%data = 0
2932 data%maxval_container(bin)%element_counter = 1
2933 END DO
2934
2935 ALLOCATE (data%integral_containers(64, bin_size))
2936 ALLOCATE (data%integral_caches(64, bin_size))
2937
2938 DO bin = 1, bin_size
2939 DO i = 1, 64
2940 data%integral_caches(i, bin)%element_counter = 1
2941 data%integral_caches(i, bin)%data = 0
2942 ALLOCATE (data%integral_containers(i, bin)%first)
2943 data%integral_containers(i, bin)%first%prev => null()
2944 data%integral_containers(i, bin)%first%next => null()
2945 data%integral_containers(i, bin)%current => data%integral_containers(i, bin)%first
2946 data%integral_containers(i, bin)%current%data = 0
2947 data%integral_containers(i, bin)%element_counter = 1
2948 END DO
2949 END DO
2950
2951 END SUBROUTINE alloc_containers
2952
2953! **************************************************************************************************
2954!> \brief Compares the non-technical parts of two HFX input section and check whether they are the same
2955!> Ignore things that would not change results (MEMORY, LOAD_BALANCE)
2956!> \param hfx_section1 ...
2957!> \param hfx_section2 ...
2958!> \param is_identical ...
2959!> \param same_except_frac ...
2960!> \return ...
2961! **************************************************************************************************
2962 SUBROUTINE compare_hfx_sections(hfx_section1, hfx_section2, is_identical, same_except_frac)
2963
2964 TYPE(section_vals_type), POINTER :: hfx_section1, hfx_section2
2965 LOGICAL, INTENT(OUT) :: is_identical
2966 LOGICAL, INTENT(OUT), OPTIONAL :: same_except_frac
2967
2968 CHARACTER(LEN=default_path_length) :: cval1, cval2
2969 INTEGER :: irep, ival1, ival2, n_rep_hf1, n_rep_hf2
2970 LOGICAL :: lval1, lval2
2971 REAL(dp) :: rval1, rval2
2972 TYPE(section_vals_type), POINTER :: hfx_sub_section1, hfx_sub_section2
2973
2974 is_identical = .true.
2975 IF (PRESENT(same_except_frac)) same_except_frac = .false.
2976
2977 CALL section_vals_get(hfx_section1, n_repetition=n_rep_hf1)
2978 CALL section_vals_get(hfx_section2, n_repetition=n_rep_hf2)
2979 is_identical = n_rep_hf1 == n_rep_hf2
2980 IF (.NOT. is_identical) RETURN
2981
2982 DO irep = 1, n_rep_hf1
2983 CALL section_vals_val_get(hfx_section1, "PW_HFX", l_val=lval1, i_rep_section=irep)
2984 CALL section_vals_val_get(hfx_section2, "PW_HFX", l_val=lval2, i_rep_section=irep)
2985 IF (lval1 .NEQV. lval2) is_identical = .false.
2986
2987 CALL section_vals_val_get(hfx_section1, "PW_HFX_BLOCKSIZE", i_val=ival1, i_rep_section=irep)
2988 CALL section_vals_val_get(hfx_section2, "PW_HFX_BLOCKSIZE", i_val=ival2, i_rep_section=irep)
2989 IF (ival1 /= ival2) is_identical = .false.
2990
2991 CALL section_vals_val_get(hfx_section1, "TREAT_LSD_IN_CORE", l_val=lval1, i_rep_section=irep)
2992 CALL section_vals_val_get(hfx_section2, "TREAT_LSD_IN_CORE", l_val=lval2, i_rep_section=irep)
2993 IF (lval1 .NEQV. lval2) is_identical = .false.
2994
2995 hfx_sub_section1 => section_vals_get_subs_vals(hfx_section1, "INTERACTION_POTENTIAL", i_rep_section=irep)
2996 hfx_sub_section2 => section_vals_get_subs_vals(hfx_section2, "INTERACTION_POTENTIAL", i_rep_section=irep)
2997
2998 CALL section_vals_val_get(hfx_sub_section1, "OMEGA", r_val=rval1, i_rep_section=irep)
2999 CALL section_vals_val_get(hfx_sub_section2, "OMEGA", r_val=rval2, i_rep_section=irep)
3000 IF (abs(rval1 - rval2) > epsilon(1.0_dp)) is_identical = .false.
3001
3002 CALL section_vals_val_get(hfx_sub_section1, "POTENTIAL_TYPE", i_val=ival1, i_rep_section=irep)
3003 CALL section_vals_val_get(hfx_sub_section2, "POTENTIAL_TYPE", i_val=ival2, i_rep_section=irep)
3004 IF (ival1 /= ival2) is_identical = .false.
3005 IF (.NOT. is_identical) RETURN
3006
3007 IF (ival1 == do_potential_truncated .OR. ival1 == do_potential_mix_cl_trunc) THEN
3008 CALL section_vals_val_get(hfx_sub_section1, "CUTOFF_RADIUS", r_val=rval1, i_rep_section=irep)
3009 CALL section_vals_val_get(hfx_sub_section2, "CUTOFF_RADIUS", r_val=rval2, i_rep_section=irep)
3010 IF (abs(rval1 - rval2) > epsilon(1.0_dp)) is_identical = .false.
3011
3012 CALL section_vals_val_get(hfx_sub_section1, "T_C_G_DATA", c_val=cval1, i_rep_section=irep)
3013 CALL section_vals_val_get(hfx_sub_section2, "T_C_G_DATA", c_val=cval2, i_rep_section=irep)
3014 IF (cval1 /= cval2) is_identical = .false.
3015 END IF
3016
3017 CALL section_vals_val_get(hfx_sub_section1, "SCALE_COULOMB", r_val=rval1, i_rep_section=irep)
3018 CALL section_vals_val_get(hfx_sub_section2, "SCALE_COULOMB", 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, "SCALE_GAUSSIAN", r_val=rval1, i_rep_section=irep)
3022 CALL section_vals_val_get(hfx_sub_section2, "SCALE_GAUSSIAN", r_val=rval2, i_rep_section=irep)
3023 IF (abs(rval1 - rval2) > epsilon(1.0_dp)) is_identical = .false.
3024
3025 CALL section_vals_val_get(hfx_sub_section1, "SCALE_LONGRANGE", r_val=rval1, i_rep_section=irep)
3026 CALL section_vals_val_get(hfx_sub_section2, "SCALE_LONGRANGE", r_val=rval2, i_rep_section=irep)
3027 IF (abs(rval1 - rval2) > epsilon(1.0_dp)) is_identical = .false.
3028
3029 hfx_sub_section1 => section_vals_get_subs_vals(hfx_section1, "PERIODIC", i_rep_section=irep)
3030 hfx_sub_section2 => section_vals_get_subs_vals(hfx_section2, "PERIODIC", i_rep_section=irep)
3031
3032 CALL section_vals_val_get(hfx_sub_section1, "NUMBER_OF_SHELLS", i_val=ival1, i_rep_section=irep)
3033 CALL section_vals_val_get(hfx_sub_section2, "NUMBER_OF_SHELLS", i_val=ival2, i_rep_section=irep)
3034 IF (ival1 /= ival2) is_identical = .false.
3035
3036 hfx_sub_section1 => section_vals_get_subs_vals(hfx_section1, "RI", i_rep_section=irep)
3037 hfx_sub_section2 => section_vals_get_subs_vals(hfx_section2, "RI", i_rep_section=irep)
3038
3039 CALL section_vals_val_get(hfx_sub_section1, "_SECTION_PARAMETERS_", l_val=lval1, i_rep_section=irep)
3040 CALL section_vals_val_get(hfx_sub_section2, "_SECTION_PARAMETERS_", l_val=lval2, i_rep_section=irep)
3041 IF (lval1 .NEQV. lval2) is_identical = .false.
3042
3043 CALL section_vals_val_get(hfx_sub_section1, "CUTOFF_RADIUS", r_val=rval1, i_rep_section=irep)
3044 CALL section_vals_val_get(hfx_sub_section2, "CUTOFF_RADIUS", r_val=rval2, i_rep_section=irep)
3045 IF (abs(rval1 - rval2) > epsilon(1.0_dp)) is_identical = .false.
3046
3047 CALL section_vals_val_get(hfx_sub_section1, "EPS_EIGVAL", r_val=rval1, i_rep_section=irep)
3048 CALL section_vals_val_get(hfx_sub_section2, "EPS_EIGVAL", r_val=rval2, i_rep_section=irep)
3049 IF (abs(rval1 - rval2) > epsilon(1.0_dp)) is_identical = .false.
3050
3051 CALL section_vals_val_get(hfx_sub_section1, "EPS_FILTER", r_val=rval1, i_rep_section=irep)
3052 CALL section_vals_val_get(hfx_sub_section2, "EPS_FILTER", r_val=rval2, i_rep_section=irep)
3053 IF (abs(rval1 - rval2) > epsilon(1.0_dp)) is_identical = .false.
3054
3055 CALL section_vals_val_get(hfx_sub_section1, "EPS_FILTER_2C", r_val=rval1, i_rep_section=irep)
3056 CALL section_vals_val_get(hfx_sub_section2, "EPS_FILTER_2C", r_val=rval2, i_rep_section=irep)
3057 IF (abs(rval1 - rval2) > epsilon(1.0_dp)) is_identical = .false.
3058
3059 CALL section_vals_val_get(hfx_sub_section1, "EPS_FILTER_MO", r_val=rval1, i_rep_section=irep)
3060 CALL section_vals_val_get(hfx_sub_section2, "EPS_FILTER_MO", r_val=rval2, i_rep_section=irep)
3061 IF (abs(rval1 - rval2) > epsilon(1.0_dp)) is_identical = .false.
3062
3063 CALL section_vals_val_get(hfx_sub_section1, "EPS_PGF_ORB", r_val=rval1, i_rep_section=irep)
3064 CALL section_vals_val_get(hfx_sub_section2, "EPS_PGF_ORB", r_val=rval2, i_rep_section=irep)
3065 IF (abs(rval1 - rval2) > epsilon(1.0_dp)) is_identical = .false.
3066
3067 CALL section_vals_val_get(hfx_sub_section1, "MAX_BLOCK_SIZE_MO", i_val=ival1, i_rep_section=irep)
3068 CALL section_vals_val_get(hfx_sub_section2, "MAX_BLOCK_SIZE_MO", i_val=ival2, i_rep_section=irep)
3069 IF (ival1 /= ival2) is_identical = .false.
3070
3071 CALL section_vals_val_get(hfx_sub_section1, "MIN_BLOCK_SIZE", i_val=ival1, i_rep_section=irep)
3072 CALL section_vals_val_get(hfx_sub_section2, "MIN_BLOCK_SIZE", i_val=ival2, i_rep_section=irep)
3073 IF (ival1 /= ival2) is_identical = .false.
3074
3075 CALL section_vals_val_get(hfx_sub_section1, "OMEGA", r_val=rval1, i_rep_section=irep)
3076 CALL section_vals_val_get(hfx_sub_section2, "OMEGA", r_val=rval2, i_rep_section=irep)
3077 IF (abs(rval1 - rval2) > epsilon(1.0_dp)) is_identical = .false.
3078
3079 CALL section_vals_val_get(hfx_sub_section1, "RI_FLAVOR", i_val=ival1, i_rep_section=irep)
3080 CALL section_vals_val_get(hfx_sub_section2, "RI_FLAVOR", i_val=ival2, i_rep_section=irep)
3081 IF (ival1 /= ival2) is_identical = .false.
3082
3083 CALL section_vals_val_get(hfx_sub_section1, "RI_METRIC", i_val=ival1, i_rep_section=irep)
3084 CALL section_vals_val_get(hfx_sub_section2, "RI_METRIC", i_val=ival2, i_rep_section=irep)
3085 IF (ival1 /= ival2) is_identical = .false.
3086
3087 hfx_sub_section1 => section_vals_get_subs_vals(hfx_section1, "SCREENING", i_rep_section=irep)
3088 hfx_sub_section2 => section_vals_get_subs_vals(hfx_section2, "SCREENING", i_rep_section=irep)
3089
3090 CALL section_vals_val_get(hfx_sub_section1, "EPS_SCHWARZ", r_val=rval1, i_rep_section=irep)
3091 CALL section_vals_val_get(hfx_sub_section2, "EPS_SCHWARZ", r_val=rval2, i_rep_section=irep)
3092 IF (abs(rval1 - rval2) > epsilon(1.0_dp)) is_identical = .false.
3093
3094 CALL section_vals_val_get(hfx_sub_section1, "EPS_SCHWARZ_FORCES", r_val=rval1, i_rep_section=irep)
3095 CALL section_vals_val_get(hfx_sub_section2, "EPS_SCHWARZ_FORCES", 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, "P_SCREEN_CORRECTION_FACTOR", r_val=rval1, i_rep_section=irep)
3099 CALL section_vals_val_get(hfx_sub_section2, "P_SCREEN_CORRECTION_FACTOR", r_val=rval2, i_rep_section=irep)
3100 IF (abs(rval1 - rval2) > epsilon(1.0_dp)) is_identical = .false.
3101
3102 CALL section_vals_val_get(hfx_sub_section1, "SCREEN_ON_INITIAL_P", l_val=lval1, i_rep_section=irep)
3103 CALL section_vals_val_get(hfx_sub_section2, "SCREEN_ON_INITIAL_P", l_val=lval2, i_rep_section=irep)
3104 IF (lval1 .NEQV. lval2) is_identical = .false.
3105
3106 CALL section_vals_val_get(hfx_sub_section1, "SCREEN_P_FORCES", l_val=lval1, i_rep_section=irep)
3107 CALL section_vals_val_get(hfx_sub_section2, "SCREEN_P_FORCES", l_val=lval2, i_rep_section=irep)
3108 IF (lval1 .NEQV. lval2) is_identical = .false.
3109
3110 END DO
3111
3112 !Test of the fraction
3113 IF (is_identical) THEN
3114 DO irep = 1, n_rep_hf1
3115 CALL section_vals_val_get(hfx_section1, "FRACTION", r_val=rval1, i_rep_section=irep)
3116 CALL section_vals_val_get(hfx_section2, "FRACTION", r_val=rval2, i_rep_section=irep)
3117 IF (abs(rval1 - rval2) > epsilon(1.0_dp)) is_identical = .false.
3118 END DO
3119
3120 IF (PRESENT(same_except_frac)) THEN
3121 IF (.NOT. is_identical) same_except_frac = .true.
3122 END IF
3123 END IF
3124
3125 END SUBROUTINE compare_hfx_sections
3126
3127END MODULE hfx_types
3128
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:2533
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:2578
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:2598
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:1819
hfx_types::hfx_release_basis_types
subroutine, public hfx_release_basis_types(basis_parameter)
...
Definition hfx_types.F:1787
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:1911
hfx_types::alloc_containers
subroutine, public alloc_containers(data, bin_size)
...
Definition hfx_types.F:2916
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:2055
hfx_types::dealloc_containers
subroutine, public dealloc_containers(data, memory_usage)
...
Definition hfx_types.F:2884
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:1661
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:1213
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:2963
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:2619
hfx_types::hfx_ri_release
subroutine, public hfx_ri_release(ri_data, write_stats)
...
Definition hfx_types.F:1470
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:839
input_constants::do_potential_mix_cl
integer, parameter, public do_potential_mix_cl
Definition input_constants.F:813
input_constants::do_potential_gaussian
integer, parameter, public do_potential_gaussian
Definition input_constants.F:813
input_constants::do_potential_truncated
integer, parameter, public do_potential_truncated
Definition input_constants.F:813
input_constants::do_potential_mix_lg
integer, parameter, public do_potential_mix_lg
Definition input_constants.F:813
input_constants::do_potential_id
integer, parameter, public do_potential_id
Definition input_constants.F:813
input_constants::hfx_ri_do_2c_iter
integer, parameter, public hfx_ri_do_2c_iter
Definition input_constants.F:839
input_constants::do_hfx_auto_shells
integer, parameter, public do_hfx_auto_shells
Definition input_constants.F:826
input_constants::do_potential_coulomb
integer, parameter, public do_potential_coulomb
Definition input_constants.F:813
input_constants::do_potential_short
integer, parameter, public do_potential_short
Definition input_constants.F:813
input_constants::do_potential_mix_cl_trunc
integer, parameter, public do_potential_mix_cl_trunc
Definition input_constants.F:813
input_constants::do_potential_long
integer, parameter, public do_potential_long
Definition input_constants.F:813
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:631
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