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mp2_ri_libint.F
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1!--------------------------------------------------------------------------------------------------!
2! CP2K: A general program to perform molecular dynamics simulations !
3! Copyright 2000-2025 CP2K developers group <https://cp2k.org> !
4! !
5! SPDX-License-Identifier: GPL-2.0-or-later !
6!--------------------------------------------------------------------------------------------------!
7
8! **************************************************************************************************
9!> \brief Routines to calculate the 3 and 2 center ERI's needed in the RI
10!> approximation using libint
11!> \par History
12!> 08.2013 created [Mauro Del Ben]
13!> \author Mauro Del Ben
14! **************************************************************************************************
15MODULE mp2_ri_libint
16 USE atomic_kind_types, ONLY: atomic_kind_type,&
17 get_atomic_kind_set
18 USE basis_set_types, ONLY: get_gto_basis_set,&
19 gto_basis_set_type,&
20 init_aux_basis_set
21 USE cell_types, ONLY: cell_type
22 USE cp_blacs_env, ONLY: cp_blacs_env_create,&
23 cp_blacs_env_release,&
24 cp_blacs_env_type
25 USE cp_control_types, ONLY: dft_control_type
26 USE cp_files, ONLY: close_file,&
27 open_file
28 USE cp_fm_basic_linalg, ONLY: cp_fm_triangular_invert
29 USE cp_fm_cholesky, ONLY: cp_fm_cholesky_decompose
30 USE cp_fm_struct, ONLY: cp_fm_struct_create,&
31 cp_fm_struct_release,&
32 cp_fm_struct_type
33 USE cp_fm_types, ONLY: cp_fm_create,&
34 cp_fm_get_submatrix,&
35 cp_fm_release,&
36 cp_fm_set_submatrix,&
37 cp_fm_type
38 USE gamma, ONLY: init_md_ftable
39 USE hfx_energy_potential, ONLY: coulomb4
40 USE hfx_pair_list_methods, ONLY: build_pair_list_mp2
41 USE hfx_screening_methods, ONLY: calc_pair_dist_radii,&
42 calc_screening_functions
43 USE hfx_types, ONLY: &
44 hfx_basis_info_type, hfx_basis_type, hfx_create_neighbor_cells, hfx_pgf_list, &
45 hfx_pgf_product_list, hfx_potential_type, hfx_screen_coeff_type, hfx_type, log_zero, &
46 pair_set_list_type
47 USE input_constants, ONLY: do_potential_tshpsc,&
48 do_potential_long
49 USE kinds, ONLY: dp,&
50 int_8
51 USE libint_wrapper, ONLY: cp_libint_t
52 USE message_passing, ONLY: mp_para_env_type
53 USE mp2_types, ONLY: init_tshpsc_lmax,&
54 mp2_biel_type,&
55 mp2_type,&
56 pair_list_type_mp2
57 USE orbital_pointers, ONLY: nco,&
58 ncoset,&
59 nso
60 USE particle_types, ONLY: particle_type
61 USE qs_environment_types, ONLY: get_qs_env,&
62 qs_environment_type
63 USE qs_kind_types, ONLY: get_qs_kind,&
64 get_qs_kind_set,&
65 qs_kind_type
66 USE t_sh_p_s_c, ONLY: free_c0,&
67 init
68#include "./base/base_uses.f90"
69
70 IMPLICIT NONE
71 PRIVATE
72
73 PUBLIC :: libint_ri_mp2, read_ri_basis_set, release_ri_basis_set, prepare_integral_calc
74
75 CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'mp2_ri_libint'
76
77!***
78
79CONTAINS
80
81! **************************************************************************************************
82!> \brief ...
83!> \param dimen ...
84!> \param RI_dimen ...
85!> \param occupied ...
86!> \param natom ...
87!> \param mp2_biel ...
88!> \param mp2_env ...
89!> \param C ...
90!> \param kind_of ...
91!> \param RI_basis_parameter ...
92!> \param RI_basis_info ...
93!> \param basis_S0 ...
94!> \param RI_index_table ...
95!> \param qs_env ...
96!> \param para_env ...
97!> \param Lai ...
98! **************************************************************************************************
99 SUBROUTINE libint_ri_mp2(dimen, RI_dimen, occupied, natom, mp2_biel, mp2_env, C, &
100 kind_of, &
101 RI_basis_parameter, RI_basis_info, basis_S0, RI_index_table, &
102 qs_env, para_env, &
103 Lai)
104 INTEGER :: dimen, ri_dimen, occupied, natom
105 TYPE(mp2_biel_type) :: mp2_biel
106 TYPE(mp2_type) :: mp2_env
107 REAL(kind=dp), DIMENSION(dimen, dimen) :: c
108 INTEGER, DIMENSION(:) :: kind_of
109 TYPE(hfx_basis_type), DIMENSION(:), POINTER :: ri_basis_parameter
110 TYPE(hfx_basis_info_type) :: ri_basis_info
111 TYPE(hfx_basis_type), DIMENSION(:), POINTER :: basis_s0
112 INTEGER, ALLOCATABLE, DIMENSION(:, :) :: ri_index_table
113 TYPE(qs_environment_type), POINTER :: qs_env
114 TYPE(mp_para_env_type), POINTER :: para_env
115 REAL(kind=dp), ALLOCATABLE, DIMENSION(:, :, :) :: lai
116
117 CHARACTER(LEN=*), PARAMETER :: routinen = 'libint_ri_mp2'
118
119 INTEGER :: handle, nkind
120
121 CALL timeset(routinen, handle)
122
123 ! Get the RI basis set and store in to a nice form
124 IF (.NOT. (ASSOCIATED(ri_basis_parameter))) THEN
125 IF (ALLOCATED(ri_index_table)) DEALLOCATE (ri_index_table)
126 IF (ASSOCIATED(basis_s0)) DEALLOCATE (basis_s0)
127 CALL read_ri_basis_set(qs_env, ri_basis_parameter, ri_basis_info, &
128 natom, nkind, kind_of, ri_index_table, ri_dimen, &
129 basis_s0)
130 END IF
131
132 CALL calc_lai_libint(mp2_env, qs_env, para_env, &
133 mp2_biel, dimen, c, occupied, &
134 ri_basis_parameter, ri_basis_info, ri_index_table, ri_dimen, basis_s0, &
135 lai)
136
137 CALL timestop(handle)
138
139 END SUBROUTINE libint_ri_mp2
140
141! **************************************************************************************************
142!> \brief Read the auxiliary basis set for RI approxiamtion
143!> \param qs_env ...
144!> \param RI_basis_parameter ...
145!> \param RI_basis_info ...
146!> \param natom ...
147!> \param nkind ...
148!> \param kind_of ...
149!> \param RI_index_table ...
150!> \param RI_dimen ...
151!> \param basis_S0 ...
152!> \par History
153!> 08.2013 created [Mauro Del Ben]
154!> \author Mauro Del Ben
155! **************************************************************************************************
156 SUBROUTINE read_ri_basis_set(qs_env, RI_basis_parameter, RI_basis_info, &
157 natom, nkind, kind_of, RI_index_table, RI_dimen, &
158 basis_S0)
159 TYPE(qs_environment_type), POINTER :: qs_env
160 TYPE(hfx_basis_type), DIMENSION(:), POINTER :: ri_basis_parameter
161 TYPE(hfx_basis_info_type) :: ri_basis_info
162 INTEGER :: natom, nkind
163 INTEGER, DIMENSION(:) :: kind_of
164 INTEGER, ALLOCATABLE, DIMENSION(:, :) :: ri_index_table
165 INTEGER :: ri_dimen
166 TYPE(hfx_basis_type), DIMENSION(:), POINTER :: basis_s0
167
168 INTEGER :: co_counter, counter, i, iatom, ikind, ipgf, iset, j, k, la, max_am_kind, &
169 max_coeff, max_nsgfl, max_pgf, max_pgf_kind, max_set, nl_count, nset, nseta, offset_a, &
170 offset_a1, s_offset_nl_a, sgfa, so_counter
171 INTEGER, DIMENSION(:), POINTER :: la_max, la_min, npgfa, nshell
172 INTEGER, DIMENSION(:, :), POINTER :: first_sgfa, nl_a
173 REAL(dp), DIMENSION(:, :), POINTER :: sphi_a
174 TYPE(gto_basis_set_type), POINTER :: orb_basis_a
175 TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
176 TYPE(qs_kind_type), POINTER :: atom_kind
177
178 NULLIFY (ri_basis_parameter)
179
180 NULLIFY (qs_kind_set)
181 CALL get_qs_env(qs_env=qs_env, qs_kind_set=qs_kind_set)
182
183 nkind = SIZE(qs_kind_set, 1)
184 ALLOCATE (ri_basis_parameter(nkind))
185 ALLOCATE (basis_s0(nkind))
186 max_set = 0
187 DO ikind = 1, nkind
188 NULLIFY (atom_kind)
189 atom_kind => qs_kind_set(ikind)
190 ! here we reset the initial RI basis such that we can
191 ! work with non-normalized auxiliary basis functions
192 CALL get_qs_kind(qs_kind=atom_kind, &
193 basis_set=orb_basis_a, basis_type="RI_AUX")
194 IF (.NOT. (ASSOCIATED(orb_basis_a))) THEN
195 cpabort("Initial RI auxiliary basis not specified.")
196 END IF
197 orb_basis_a%gcc = 1.0_dp
198 orb_basis_a%norm_type = 1
199 CALL init_aux_basis_set(orb_basis_a)
200
201 CALL get_qs_kind_set(qs_kind_set=qs_kind_set, &
202 maxsgf=ri_basis_info%max_sgf, &
203 maxnset=ri_basis_info%max_set, &
204 maxlgto=ri_basis_info%max_am, &
205 basis_type="RI_AUX")
206 CALL get_gto_basis_set(gto_basis_set=orb_basis_a, &
207 lmax=ri_basis_parameter(ikind)%lmax, &
208 lmin=ri_basis_parameter(ikind)%lmin, &
209 npgf=ri_basis_parameter(ikind)%npgf, &
210 nset=ri_basis_parameter(ikind)%nset, &
211 zet=ri_basis_parameter(ikind)%zet, &
212 nsgf_set=ri_basis_parameter(ikind)%nsgf, &
213 first_sgf=ri_basis_parameter(ikind)%first_sgf, &
214 sphi=ri_basis_parameter(ikind)%sphi, &
215 nsgf=ri_basis_parameter(ikind)%nsgf_total, &
216 l=ri_basis_parameter(ikind)%nl, &
217 nshell=ri_basis_parameter(ikind)%nshell, &
218 set_radius=ri_basis_parameter(ikind)%set_radius, &
219 pgf_radius=ri_basis_parameter(ikind)%pgf_radius, &
220 kind_radius=ri_basis_parameter(ikind)%kind_radius)
221
222 max_set = max(max_set, ri_basis_parameter(ikind)%nset)
223
224 basis_s0(ikind)%kind_radius = ri_basis_parameter(ikind)%kind_radius
225 basis_s0(ikind)%nset = 1
226 basis_s0(ikind)%nsgf_total = 1
227 ALLOCATE (basis_s0(ikind)%set_radius(1))
228 basis_s0(ikind)%set_radius(1) = ri_basis_parameter(ikind)%kind_radius
229 ALLOCATE (basis_s0(ikind)%lmax(1))
230 basis_s0(ikind)%lmax(1) = 0
231 ALLOCATE (basis_s0(ikind)%lmin(1))
232 basis_s0(ikind)%lmin(1) = 0
233 ALLOCATE (basis_s0(ikind)%npgf(1))
234 basis_s0(ikind)%npgf(1) = 1
235 ALLOCATE (basis_s0(ikind)%nsgf(1))
236 basis_s0(ikind)%nsgf(1) = 1
237 ALLOCATE (basis_s0(ikind)%nshell(1))
238 basis_s0(ikind)%nshell(1) = 1
239 ALLOCATE (basis_s0(ikind)%pgf_radius(1, 1))
240 basis_s0(ikind)%pgf_radius(1, 1) = ri_basis_parameter(ikind)%kind_radius
241 ALLOCATE (basis_s0(ikind)%sphi(1, 1))
242 basis_s0(ikind)%sphi(1, 1) = 1.0_dp
243 ALLOCATE (basis_s0(ikind)%zet(1, 1))
244 basis_s0(ikind)%zet(1, 1) = 0.0_dp
245 ALLOCATE (basis_s0(ikind)%first_sgf(1, 1))
246 basis_s0(ikind)%first_sgf(1, 1) = 1
247 ALLOCATE (basis_s0(ikind)%nl(1, 1))
248 basis_s0(ikind)%nl(1, 1) = 0
249
250 ALLOCATE (basis_s0(ikind)%nsgfl(0:0, 1))
251 basis_s0(ikind)%nsgfl = 1
252 ALLOCATE (basis_s0(ikind)%sphi_ext(1, 0:0, 1, 1))
253 basis_s0(ikind)%sphi_ext(1, 0, 1, 1) = 1.0_dp
254
255 END DO
256 ri_basis_info%max_set = max_set
257
258 DO ikind = 1, nkind
259 ALLOCATE (ri_basis_parameter(ikind)%nsgfl(0:ri_basis_info%max_am, max_set))
260 ri_basis_parameter(ikind)%nsgfl = 0
261 nset = ri_basis_parameter(ikind)%nset
262 nshell => ri_basis_parameter(ikind)%nshell
263 DO iset = 1, nset
264 DO i = 0, ri_basis_info%max_am
265 nl_count = 0
266 DO j = 1, nshell(iset)
267 IF (ri_basis_parameter(ikind)%nl(j, iset) == i) nl_count = nl_count + 1
268 END DO
269 ri_basis_parameter(ikind)%nsgfl(i, iset) = nl_count
270 END DO
271 END DO
272 END DO
273
274 max_nsgfl = 0
275 max_pgf = 0
276 DO ikind = 1, nkind
277 max_coeff = 0
278 max_am_kind = 0
279 max_pgf_kind = 0
280 npgfa => ri_basis_parameter(ikind)%npgf
281 nseta = ri_basis_parameter(ikind)%nset
282 nl_a => ri_basis_parameter(ikind)%nsgfl
283 la_max => ri_basis_parameter(ikind)%lmax
284 la_min => ri_basis_parameter(ikind)%lmin
285 DO iset = 1, nseta
286 max_pgf_kind = max(max_pgf_kind, npgfa(iset))
287 max_pgf = max(max_pgf, npgfa(iset))
288 DO la = la_min(iset), la_max(iset)
289 max_nsgfl = max(max_nsgfl, nl_a(la, iset))
290 max_coeff = max(max_coeff, nso(la)*nl_a(la, iset)*nco(la))
291 max_am_kind = max(max_am_kind, la)
292 END DO
293 END DO
294 ALLOCATE (ri_basis_parameter(ikind)%sphi_ext(max_coeff, 0:max_am_kind, max_pgf_kind, nseta))
295 ri_basis_parameter(ikind)%sphi_ext = 0.0_dp
296 END DO
297
298 DO ikind = 1, nkind
299 sphi_a => ri_basis_parameter(ikind)%sphi
300 nseta = ri_basis_parameter(ikind)%nset
301 la_max => ri_basis_parameter(ikind)%lmax
302 la_min => ri_basis_parameter(ikind)%lmin
303 npgfa => ri_basis_parameter(ikind)%npgf
304 first_sgfa => ri_basis_parameter(ikind)%first_sgf
305 nl_a => ri_basis_parameter(ikind)%nsgfl
306 DO iset = 1, nseta
307 sgfa = first_sgfa(1, iset)
308 DO ipgf = 1, npgfa(iset)
309 offset_a1 = (ipgf - 1)*ncoset(la_max(iset))
310 s_offset_nl_a = 0
311 DO la = la_min(iset), la_max(iset)
312 offset_a = offset_a1 + ncoset(la - 1)
313 co_counter = 0
314 co_counter = co_counter + 1
315 so_counter = 0
316 DO k = sgfa + s_offset_nl_a, sgfa + s_offset_nl_a + nso(la)*nl_a(la, iset) - 1
317 DO i = offset_a + 1, offset_a + nco(la)
318 so_counter = so_counter + 1
319 ri_basis_parameter(ikind)%sphi_ext(so_counter, la, ipgf, iset) = sphi_a(i, k)
320 END DO
321 END DO
322 s_offset_nl_a = s_offset_nl_a + nso(la)*(nl_a(la, iset))
323 END DO
324 END DO
325 END DO
326 END DO
327
328 ALLOCATE (ri_index_table(natom, max_set))
329 ri_index_table = -huge(0)
330 counter = 0
331 ri_dimen = 0
332 DO iatom = 1, natom
333 ikind = kind_of(iatom)
334 nset = ri_basis_parameter(ikind)%nset
335 DO iset = 1, nset
336 ri_index_table(iatom, iset) = counter + 1
337 counter = counter + ri_basis_parameter(ikind)%nsgf(iset)
338 ri_dimen = ri_dimen + ri_basis_parameter(ikind)%nsgf(iset)
339 END DO
340 END DO
341
342 END SUBROUTINE read_ri_basis_set
343
344! **************************************************************************************************
345!> \brief Release the auxiliary basis set for RI approxiamtion (to be used
346!> only in the case of basis optimization)
347!> \param RI_basis_parameter ...
348!> \param basis_S0 ...
349!> \par History
350!> 08.2013 created [Mauro Del Ben]
351!> \author Mauro Del Ben
352! **************************************************************************************************
353 SUBROUTINE release_ri_basis_set(RI_basis_parameter, basis_S0)
354 TYPE(hfx_basis_type), DIMENSION(:), POINTER :: ri_basis_parameter, basis_s0
355
356 INTEGER :: i
357
358! RI basis
359
360 DO i = 1, SIZE(ri_basis_parameter)
361 DEALLOCATE (ri_basis_parameter(i)%nsgfl)
362 DEALLOCATE (ri_basis_parameter(i)%sphi_ext)
363 END DO
364 DEALLOCATE (ri_basis_parameter)
365
366 ! S0 basis
367 DO i = 1, SIZE(basis_s0)
368 DEALLOCATE (basis_s0(i)%set_radius)
369 DEALLOCATE (basis_s0(i)%lmax)
370 DEALLOCATE (basis_s0(i)%lmin)
371 DEALLOCATE (basis_s0(i)%npgf)
372 DEALLOCATE (basis_s0(i)%nsgf)
373 DEALLOCATE (basis_s0(i)%nshell)
374 DEALLOCATE (basis_s0(i)%pgf_radius)
375 DEALLOCATE (basis_s0(i)%sphi)
376 DEALLOCATE (basis_s0(i)%zet)
377 DEALLOCATE (basis_s0(i)%first_sgf)
378 DEALLOCATE (basis_s0(i)%nl)
379 DEALLOCATE (basis_s0(i)%nsgfl)
380 DEALLOCATE (basis_s0(i)%sphi_ext)
381 END DO
382 DEALLOCATE (basis_s0)
383
384 END SUBROUTINE release_ri_basis_set
385
386! **************************************************************************************************
387!> \brief ...
388!> \param mp2_env ...
389!> \param qs_env ...
390!> \param para_env ...
391!> \param mp2_biel ...
392!> \param dimen ...
393!> \param C ...
394!> \param occupied ...
395!> \param RI_basis_parameter ...
396!> \param RI_basis_info ...
397!> \param RI_index_table ...
398!> \param RI_dimen ...
399!> \param basis_S0 ...
400!> \param Lai ...
401!> \par History
402!> 08.2013 created [Mauro Del Ben]
403!> \author Mauro Del Ben
404! **************************************************************************************************
405 SUBROUTINE calc_lai_libint(mp2_env, qs_env, para_env, &
406 mp2_biel, dimen, C, occupied, &
407 RI_basis_parameter, RI_basis_info, RI_index_table, RI_dimen, basis_S0, &
408 Lai)
409
410 TYPE(mp2_type) :: mp2_env
411 TYPE(qs_environment_type), POINTER :: qs_env
412 TYPE(mp_para_env_type), POINTER :: para_env
413 TYPE(mp2_biel_type) :: mp2_biel
414 INTEGER :: dimen
415 REAL(kind=dp), DIMENSION(dimen, dimen) :: c
416 INTEGER :: occupied
417 TYPE(hfx_basis_type), DIMENSION(:), POINTER :: ri_basis_parameter
418 TYPE(hfx_basis_info_type) :: ri_basis_info
419 INTEGER, ALLOCATABLE, DIMENSION(:, :) :: ri_index_table
420 INTEGER :: ri_dimen
421 TYPE(hfx_basis_type), DIMENSION(:), POINTER :: basis_s0
422 REAL(kind=dp), ALLOCATABLE, DIMENSION(:, :, :) :: lai
423
424 CHARACTER(LEN=*), PARAMETER :: routinen = 'calc_lai_libint'
425
426 INTEGER :: counter_l_blocks, handle, i, i_list_kl, i_set_list_kl, i_set_list_kl_start, &
427 i_set_list_kl_stop, iatom, iatom_end, iatom_start, iib, ikind, info_chol, iset, jatom, &
428 jatom_end, jatom_start, jjb, jkind, jset, katom, katom_end, katom_start, kkb, kkind, &
429 kset, kset_start, l_b_i_end, l_b_i_start, l_b_k_end, l_b_k_start, latom, latom_end, &
430 latom_start, lkind, llb, lset, max_pgf, max_set, natom, ncob, nints, nseta, nsetb, nsetc, &
431 nsetd, nsgf_max, nspins, orb_k_end, orb_k_start, orb_l_end, orb_l_start, &
432 primitive_counter, sphi_a_u1, sphi_a_u2, sphi_a_u3, sphi_b_u1, sphi_b_u2, sphi_b_u3
433 INTEGER :: sphi_c_u1, sphi_c_u2, sphi_c_u3, sphi_d_u1, sphi_d_u2, sphi_d_u3, virtual
434 INTEGER(int_8) :: estimate_to_store_int, neris_tmp, &
435 neris_total, nprim_ints
436 INTEGER, ALLOCATABLE, DIMENSION(:) :: kind_of, nimages
437 INTEGER, DIMENSION(:), POINTER :: la_max, la_min, lb_max, lb_min, lc_max, &
438 lc_min, ld_max, ld_min, npgfa, npgfb, &
439 npgfc, npgfd, nsgfa, nsgfb, nsgfc, &
440 nsgfd
441 INTEGER, DIMENSION(:, :), POINTER :: nsgfl_a, nsgfl_b, nsgfl_c, nsgfl_d
442 LOGICAL :: do_periodic
443 LOGICAL, DIMENSION(:, :), POINTER :: shm_atomic_pair_list
444 REAL(kind=dp) :: cartesian_estimate, coeffs_kind_max0, eps_schwarz, ln_10, &
445 log10_eps_schwarz, log10_pmax, max_contraction_val, pmax_atom, pmax_entry, ra(3), rb(3), &
446 rc(3), rd(3)
447 REAL(kind=dp), ALLOCATABLE, DIMENSION(:) :: ee_buffer1, ee_buffer2, &
448 ee_primitives_tmp, ee_work, ee_work2, &
449 primitive_integrals
450 REAL(kind=dp), ALLOCATABLE, DIMENSION(:, :) :: l_block, l_full_matrix, max_contraction
451 REAL(kind=dp), ALLOCATABLE, DIMENSION(:, :, :) :: bi1, mnrs
452 REAL(kind=dp), DIMENSION(:), POINTER :: p_work
453 REAL(kind=dp), DIMENSION(:, :), POINTER :: shm_pmax_block, zeta, zetb, zetc, zetd
454 REAL(kind=dp), DIMENSION(:, :, :), POINTER :: sphi_a_ext_set, sphi_b_ext_set, &
455 sphi_c_ext_set, sphi_d_ext_set
456 REAL(kind=dp), DIMENSION(:, :, :, :), POINTER :: sphi_a_ext, sphi_b_ext, sphi_c_ext, &
457 sphi_d_ext
458 TYPE(cell_type), POINTER :: cell
459 TYPE(cp_blacs_env_type), POINTER :: blacs_env
460 TYPE(cp_fm_struct_type), POINTER :: fm_struct_l
461 TYPE(cp_fm_type) :: fm_matrix_l
462 TYPE(cp_libint_t) :: private_lib
463 TYPE(hfx_basis_type), DIMENSION(:), POINTER :: basis_parameter
464 TYPE(hfx_pgf_list), ALLOCATABLE, DIMENSION(:) :: pgf_list_ij, pgf_list_kl
465 TYPE(hfx_pgf_product_list), ALLOCATABLE, &
466 DIMENSION(:) :: pgf_product_list
467 TYPE(hfx_potential_type) :: mp2_potential_parameter
468 TYPE(hfx_screen_coeff_type), ALLOCATABLE, &
469 DIMENSION(:, :), TARGET :: radii_pgf_large, screen_coeffs_pgf_large
470 TYPE(hfx_screen_coeff_type), DIMENSION(:, :), &
471 POINTER :: screen_coeffs_kind, tmp_r_1, tmp_r_2, &
472 tmp_screen_pgf1, tmp_screen_pgf2
473 TYPE(hfx_screen_coeff_type), &
474 DIMENSION(:, :, :, :), POINTER :: screen_coeffs_set
475 TYPE(hfx_screen_coeff_type), &
476 DIMENSION(:, :, :, :, :, :), POINTER :: radii_pgf, screen_coeffs_pgf
477 TYPE(hfx_type), POINTER :: actual_x_data
478 TYPE(pair_list_type_mp2) :: list_kl
479 TYPE(pair_set_list_type), ALLOCATABLE, &
480 DIMENSION(:) :: set_list_kl
481 TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
482
483 CALL timeset(routinen, handle)
484
485 ln_10 = log(10.0_dp)
486
487 !! initialize some counters
488 neris_tmp = 0_int_8
489 neris_total = 0_int_8
490 nprim_ints = 0_int_8
491
492 CALL prepare_integral_calc(cell, qs_env, mp2_env, para_env, mp2_potential_parameter, actual_x_data, &
493 do_periodic, basis_parameter, max_set, particle_set, natom, kind_of, &
494 nsgf_max, primitive_integrals, ee_work, ee_work2, ee_buffer1, ee_buffer2, &
495 ee_primitives_tmp, nspins, max_contraction, max_pgf, pgf_list_ij, &
496 pgf_list_kl, pgf_product_list, nimages, eps_schwarz, log10_eps_schwarz, &
497 private_lib, p_work, screen_coeffs_set, screen_coeffs_kind, screen_coeffs_pgf, &
498 radii_pgf, ri_basis_parameter, ri_basis_info)
499
500 ALLOCATE (radii_pgf_large(SIZE(radii_pgf, 1), SIZE(radii_pgf, 2)))
501 ALLOCATE (screen_coeffs_pgf_large(SIZE(screen_coeffs_pgf, 1), SIZE(screen_coeffs_pgf, 2)))
502 DO iib = 1, SIZE(radii_pgf, 1)
503 DO jjb = 1, SIZE(radii_pgf, 2)
504 radii_pgf_large(iib, jjb)%x = 100_dp
505 END DO
506 END DO
507 DO iib = 1, SIZE(screen_coeffs_pgf, 1)
508 DO jjb = 1, SIZE(screen_coeffs_pgf, 2)
509 screen_coeffs_pgf_large(iib, jjb)%x = 5000_dp
510 END DO
511 END DO
512 tmp_r_1 => radii_pgf_large(:, :)
513 tmp_r_2 => radii_pgf_large(:, :)
514 tmp_screen_pgf1 => screen_coeffs_pgf_large(:, :)
515 tmp_screen_pgf2 => screen_coeffs_pgf_large(:, :)
516
517 ! start computing the L matrix
518 ALLOCATE (l_full_matrix(ri_dimen, ri_dimen))
519 l_full_matrix = 0.0_dp
520
521 counter_l_blocks = 0
522 DO iatom = 1, natom
523 jatom = iatom
524
525 ikind = kind_of(iatom)
526 jkind = kind_of(jatom)
527 ra = particle_set(iatom)%r(:)
528 rb = particle_set(jatom)%r(:)
529
530 la_max => ri_basis_parameter(ikind)%lmax
531 la_min => ri_basis_parameter(ikind)%lmin
532 npgfa => ri_basis_parameter(ikind)%npgf
533 nseta = ri_basis_parameter(ikind)%nset
534 zeta => ri_basis_parameter(ikind)%zet
535 nsgfa => ri_basis_parameter(ikind)%nsgf
536 sphi_a_ext => ri_basis_parameter(ikind)%sphi_ext(:, :, :, :)
537 nsgfl_a => ri_basis_parameter(ikind)%nsgfl
538 sphi_a_u1 = ubound(sphi_a_ext, 1)
539 sphi_a_u2 = ubound(sphi_a_ext, 2)
540 sphi_a_u3 = ubound(sphi_a_ext, 3)
541
542 lb_max => basis_s0(jkind)%lmax
543 lb_min => basis_s0(jkind)%lmin
544 npgfb => basis_s0(jkind)%npgf
545 nsetb = basis_s0(jkind)%nset
546 zetb => basis_s0(jkind)%zet
547 nsgfb => basis_s0(jkind)%nsgf
548 sphi_b_ext => basis_s0(jkind)%sphi_ext(:, :, :, :)
549 nsgfl_b => basis_s0(jkind)%nsgfl
550 sphi_b_u1 = ubound(sphi_b_ext, 1)
551 sphi_b_u2 = ubound(sphi_b_ext, 2)
552 sphi_b_u3 = ubound(sphi_b_ext, 3)
553
554 DO katom = iatom, natom
555 latom = katom
556
557 kkind = kind_of(katom)
558 lkind = kind_of(latom)
559 rc = particle_set(katom)%r(:)
560 rd = particle_set(latom)%r(:)
561
562 lc_max => ri_basis_parameter(kkind)%lmax
563 lc_min => ri_basis_parameter(kkind)%lmin
564 npgfc => ri_basis_parameter(kkind)%npgf
565 nsetc = ri_basis_parameter(kkind)%nset
566 zetc => ri_basis_parameter(kkind)%zet
567 nsgfc => ri_basis_parameter(kkind)%nsgf
568 sphi_c_ext => ri_basis_parameter(kkind)%sphi_ext(:, :, :, :)
569 nsgfl_c => ri_basis_parameter(kkind)%nsgfl
570 sphi_c_u1 = ubound(sphi_c_ext, 1)
571 sphi_c_u2 = ubound(sphi_c_ext, 2)
572 sphi_c_u3 = ubound(sphi_c_ext, 3)
573
574 ld_max => basis_s0(lkind)%lmax
575 ld_min => basis_s0(lkind)%lmin
576 npgfd => basis_s0(lkind)%npgf
577 nsetd = ri_basis_parameter(lkind)%nset
578 zetd => basis_s0(lkind)%zet
579 nsgfd => basis_s0(lkind)%nsgf
580 sphi_d_ext => basis_s0(lkind)%sphi_ext(:, :, :, :)
581 nsgfl_d => basis_s0(lkind)%nsgfl
582 sphi_d_u1 = ubound(sphi_d_ext, 1)
583 sphi_d_u2 = ubound(sphi_d_ext, 2)
584 sphi_d_u3 = ubound(sphi_d_ext, 3)
585
586 jset = 1
587 lset = 1
588 DO iset = 1, nseta
589
590 ncob = npgfb(jset)*ncoset(lb_max(jset))
591 sphi_a_ext_set => sphi_a_ext(:, :, :, iset)
592 sphi_b_ext_set => sphi_b_ext(:, :, :, jset)
593
594 l_b_i_start = ri_index_table(iatom, iset)
595 l_b_i_end = ri_index_table(iatom, iset) + nsgfa(iset) - 1
596
597 kset_start = 1
598 IF (iatom == katom) kset_start = iset
599 DO kset = kset_start, nsetc
600
601 counter_l_blocks = counter_l_blocks + 1
602 IF (mod(counter_l_blocks, para_env%num_pe) /= para_env%mepos) cycle
603
604 sphi_c_ext_set => sphi_c_ext(:, :, :, kset)
605 sphi_d_ext_set => sphi_d_ext(:, :, :, lset)
606
607 l_b_k_start = ri_index_table(katom, kset)
608 l_b_k_end = ri_index_table(katom, kset) + nsgfc(kset) - 1
609
610 pmax_entry = 0.0_dp
611 log10_pmax = pmax_entry
612 log10_eps_schwarz = log_zero
613
614 max_contraction_val = 1.0000_dp
615
616 ALLOCATE (l_block(nsgfa(iset), nsgfc(kset)))
617
618 CALL coulomb4(private_lib, ra, rb, rc, rd, npgfa(iset), npgfb(jset), npgfc(kset), npgfd(lset), &
619 la_min(iset), la_max(iset), lb_min(jset), lb_max(jset), &
620 lc_min(kset), lc_max(kset), ld_min(lset), ld_max(lset), &
621 nsgfa(iset), nsgfb(jset), nsgfc(kset), nsgfd(lset), &
622 sphi_a_u1, sphi_a_u2, sphi_a_u3, &
623 sphi_b_u1, sphi_b_u2, sphi_b_u3, &
624 sphi_c_u1, sphi_c_u2, sphi_c_u3, &
625 sphi_d_u1, sphi_d_u2, sphi_d_u3, &
626 zeta(1:npgfa(iset), iset), zetb(1:npgfb(jset), jset), &
627 zetc(1:npgfc(kset), kset), zetd(1:npgfd(lset), lset), &
628 primitive_integrals, &
629 mp2_potential_parameter, &
630 actual_x_data%neighbor_cells, screen_coeffs_set(1, 1, 1, 1)%x, &
631 screen_coeffs_set(1, 1, 1, 1)%x, eps_schwarz, &
632 max_contraction_val, cartesian_estimate, cell, neris_tmp, &
633 log10_pmax, log10_eps_schwarz, &
634 tmp_r_1, tmp_r_2, tmp_screen_pgf1, tmp_screen_pgf2, &
635 pgf_list_ij, pgf_list_kl, pgf_product_list, &
636 nsgfl_a(:, iset), nsgfl_b(:, jset), &
637 nsgfl_c(:, kset), nsgfl_d(:, lset), &
638 sphi_a_ext_set, &
639 sphi_b_ext_set, &
640 sphi_c_ext_set, &
641 sphi_d_ext_set, &
642 ee_work, ee_work2, ee_buffer1, ee_buffer2, ee_primitives_tmp, &
643 nimages, do_periodic, p_work)
644
645 primitive_counter = 0
646 DO llb = 1, nsgfd(lset)
647 DO kkb = 1, nsgfc(kset)
648 DO jjb = 1, nsgfb(jset)
649 DO iib = 1, nsgfa(iset)
650 primitive_counter = primitive_counter + 1
651 l_block(iib, kkb) = primitive_integrals(primitive_counter)
652 END DO
653 END DO
654 END DO
655 END DO
656
657 l_full_matrix(l_b_i_start:l_b_i_end, l_b_k_start:l_b_k_end) = l_block
658 l_full_matrix(l_b_k_start:l_b_k_end, l_b_i_start:l_b_i_end) = transpose(l_block)
659
660 DEALLOCATE (l_block)
661
662 END DO ! kset
663 END DO ! iset
664
665 END DO !katom
666 END DO !iatom
667
668 ! now create a fm_matrix for the L matrix
669 CALL para_env%sum(l_full_matrix)
670
671 ! create a sub blacs_env
672 NULLIFY (blacs_env)
673 CALL cp_blacs_env_create(blacs_env=blacs_env, para_env=para_env)
674
675 NULLIFY (fm_struct_l)
676 CALL cp_fm_struct_create(fm_struct_l, context=blacs_env, nrow_global=ri_dimen, &
677 ncol_global=ri_dimen, para_env=para_env)
678 CALL cp_fm_create(fm_matrix_l, fm_struct_l, name="fm_matrix_L")
679 CALL cp_fm_struct_release(fm_struct_l)
680 CALL cp_blacs_env_release(blacs_env)
681
682 CALL cp_fm_set_submatrix(fm=fm_matrix_l, new_values=l_full_matrix, start_row=1, start_col=1, &
683 n_rows=ri_dimen, n_cols=ri_dimen)
684
685 info_chol = 0
686 CALL cp_fm_cholesky_decompose(matrix=fm_matrix_l, n=ri_dimen, info_out=info_chol)
687 cpassert(info_chol == 0)
688
689 ! triangual invert
690 CALL cp_fm_triangular_invert(matrix_a=fm_matrix_l, uplo_tr='U')
691
692 ! replicate L matrix to each proc
693 l_full_matrix = 0.0_dp
694 CALL cp_fm_get_submatrix(fm_matrix_l, l_full_matrix, 1, 1, ri_dimen, ri_dimen, .false.)
695 CALL cp_fm_release(fm_matrix_l)
696
697 ! clean lower part
698 DO iib = 1, ri_dimen
699 l_full_matrix(iib + 1:ri_dimen, iib) = 0.0_dp
700 END DO
701
702 ALLOCATE (list_kl%elements(natom**2))
703
704 coeffs_kind_max0 = maxval(screen_coeffs_kind(:, :)%x(2))
705 ALLOCATE (set_list_kl((max_set*natom)**2))
706
707 !! precalculate maximum density matrix elements in blocks
708 actual_x_data%pmax_block = 0.0_dp
709 shm_pmax_block => actual_x_data%pmax_block
710
711 shm_atomic_pair_list => actual_x_data%atomic_pair_list
712
713 iatom_start = 1
714 iatom_end = natom
715 jatom_start = 1
716 jatom_end = natom
717 katom_start = 1
718 katom_end = natom
719 latom_start = 1
720 latom_end = natom
721
722 CALL build_pair_list_mp2(natom, list_kl, set_list_kl, katom_start, katom_end, &
723 latom_start, latom_end, &
724 kind_of, basis_parameter, particle_set, &
725 do_periodic, screen_coeffs_set, screen_coeffs_kind, &
726 coeffs_kind_max0, log10_eps_schwarz, cell, 0.d+00, &
727 shm_atomic_pair_list)
728
729 virtual = dimen - occupied
730
731 ALLOCATE (lai(ri_dimen, virtual, occupied))
732 lai = 0.0_dp
733
734 DO iatom = 1, natom
735 jatom = iatom
736
737 ikind = kind_of(iatom)
738 jkind = kind_of(jatom)
739 ra = particle_set(iatom)%r(:)
740 rb = particle_set(jatom)%r(:)
741
742 la_max => ri_basis_parameter(ikind)%lmax
743 la_min => ri_basis_parameter(ikind)%lmin
744 npgfa => ri_basis_parameter(ikind)%npgf
745 nseta = ri_basis_parameter(ikind)%nset
746 zeta => ri_basis_parameter(ikind)%zet
747 nsgfa => ri_basis_parameter(ikind)%nsgf
748 sphi_a_ext => ri_basis_parameter(ikind)%sphi_ext(:, :, :, :)
749 nsgfl_a => ri_basis_parameter(ikind)%nsgfl
750 sphi_a_u1 = ubound(sphi_a_ext, 1)
751 sphi_a_u2 = ubound(sphi_a_ext, 2)
752 sphi_a_u3 = ubound(sphi_a_ext, 3)
753
754 lb_max => basis_s0(jkind)%lmax
755 lb_min => basis_s0(jkind)%lmin
756 npgfb => basis_s0(jkind)%npgf
757 nsetb = basis_s0(jkind)%nset
758 zetb => basis_s0(jkind)%zet
759 nsgfb => basis_s0(jkind)%nsgf
760 sphi_b_ext => basis_s0(jkind)%sphi_ext(:, :, :, :)
761 nsgfl_b => basis_s0(jkind)%nsgfl
762 sphi_b_u1 = ubound(sphi_b_ext, 1)
763 sphi_b_u2 = ubound(sphi_b_ext, 2)
764 sphi_b_u3 = ubound(sphi_b_ext, 3)
765
766 jset = 1
767 DO iset = 1, nseta
768
769 counter_l_blocks = counter_l_blocks + 1
770 IF (mod(counter_l_blocks, para_env%num_pe) /= para_env%mepos) cycle
771
772 ncob = npgfb(jset)*ncoset(lb_max(jset))
773 sphi_a_ext_set => sphi_a_ext(:, :, :, iset)
774 sphi_b_ext_set => sphi_b_ext(:, :, :, jset)
775
776 l_b_i_start = ri_index_table(iatom, iset)
777 l_b_i_end = ri_index_table(iatom, iset) + nsgfa(iset) - 1
778
779 ALLOCATE (bi1(dimen, dimen, nsgfa(iset)))
780 bi1 = 0.0_dp
781
782 DO i_list_kl = 1, list_kl%n_element
783
784 katom = list_kl%elements(i_list_kl)%pair(1)
785 latom = list_kl%elements(i_list_kl)%pair(2)
786
787 i_set_list_kl_start = list_kl%elements(i_list_kl)%set_bounds(1)
788 i_set_list_kl_stop = list_kl%elements(i_list_kl)%set_bounds(2)
789 kkind = list_kl%elements(i_list_kl)%kind_pair(1)
790 lkind = list_kl%elements(i_list_kl)%kind_pair(2)
791 rc = list_kl%elements(i_list_kl)%r1
792 rd = list_kl%elements(i_list_kl)%r2
793
794 pmax_atom = 0.0_dp
795
796 lc_max => basis_parameter(kkind)%lmax
797 lc_min => basis_parameter(kkind)%lmin
798 npgfc => basis_parameter(kkind)%npgf
799 zetc => basis_parameter(kkind)%zet
800 nsgfc => basis_parameter(kkind)%nsgf
801 sphi_c_ext => basis_parameter(kkind)%sphi_ext(:, :, :, :)
802 nsgfl_c => basis_parameter(kkind)%nsgfl
803 sphi_c_u1 = ubound(sphi_c_ext, 1)
804 sphi_c_u2 = ubound(sphi_c_ext, 2)
805 sphi_c_u3 = ubound(sphi_c_ext, 3)
806
807 ld_max => basis_parameter(lkind)%lmax
808 ld_min => basis_parameter(lkind)%lmin
809 npgfd => basis_parameter(lkind)%npgf
810 zetd => basis_parameter(lkind)%zet
811 nsgfd => basis_parameter(lkind)%nsgf
812 sphi_d_ext => basis_parameter(lkind)%sphi_ext(:, :, :, :)
813 nsgfl_d => basis_parameter(lkind)%nsgfl
814 sphi_d_u1 = ubound(sphi_d_ext, 1)
815 sphi_d_u2 = ubound(sphi_d_ext, 2)
816 sphi_d_u3 = ubound(sphi_d_ext, 3)
817
818 DO i_set_list_kl = i_set_list_kl_start, i_set_list_kl_stop
819 kset = set_list_kl(i_set_list_kl)%pair(1)
820 lset = set_list_kl(i_set_list_kl)%pair(2)
821
822 IF (katom == latom .AND. lset < kset) cycle
823
824 orb_k_start = mp2_biel%index_table(katom, kset)
825 orb_k_end = orb_k_start + nsgfc(kset) - 1
826 orb_l_start = mp2_biel%index_table(latom, lset)
827 orb_l_end = orb_l_start + nsgfd(lset) - 1
828
829 !! get max_vals if we screen on initial density
830 pmax_entry = 0.0_dp
831
832 sphi_c_ext_set => sphi_c_ext(:, :, :, kset)
833 sphi_d_ext_set => sphi_d_ext(:, :, :, lset)
834
835 log10_pmax = pmax_entry
836 log10_eps_schwarz = log_zero
837
838 IF (ALLOCATED(mnrs)) DEALLOCATE (mnrs)
839 ALLOCATE (mnrs(nsgfd(lset), nsgfc(kset), nsgfa(iset)))
840
841 mnrs = 0.0_dp
842
843 max_contraction_val = max_contraction(kset, katom)*max_contraction(lset, latom)
844
845 CALL coulomb4(private_lib, ra, rb, rc, rd, npgfa(iset), npgfb(jset), npgfc(kset), npgfd(lset), &
846 la_min(iset), la_max(iset), lb_min(jset), lb_max(jset), &
847 lc_min(kset), lc_max(kset), ld_min(lset), ld_max(lset), &
848 nsgfa(iset), nsgfb(jset), nsgfc(kset), nsgfd(lset), &
849 sphi_a_u1, sphi_a_u2, sphi_a_u3, &
850 sphi_b_u1, sphi_b_u2, sphi_b_u3, &
851 sphi_c_u1, sphi_c_u2, sphi_c_u3, &
852 sphi_d_u1, sphi_d_u2, sphi_d_u3, &
853 zeta(1:npgfa(iset), iset), zetb(1:npgfb(jset), jset), &
854 zetc(1:npgfc(kset), kset), zetd(1:npgfd(lset), lset), &
855 primitive_integrals, &
856 mp2_potential_parameter, &
857 actual_x_data%neighbor_cells, screen_coeffs_set(kset, kset, kkind, kkind)%x, &
858 screen_coeffs_set(kset, kset, kkind, kkind)%x, eps_schwarz, &
859 max_contraction_val, cartesian_estimate, cell, neris_tmp, &
860 log10_pmax, log10_eps_schwarz, &
861 tmp_r_1, tmp_r_2, tmp_screen_pgf1, tmp_screen_pgf2, &
862 pgf_list_ij, pgf_list_kl, pgf_product_list, &
863 nsgfl_a(:, iset), nsgfl_b(:, jset), &
864 nsgfl_c(:, kset), nsgfl_d(:, lset), &
865 sphi_a_ext_set, &
866 sphi_b_ext_set, &
867 sphi_c_ext_set, &
868 sphi_d_ext_set, &
869 ee_work, ee_work2, ee_buffer1, ee_buffer2, ee_primitives_tmp, &
870 nimages, do_periodic, p_work)
871
872 nints = nsgfa(iset)*nsgfb(jset)*nsgfc(kset)*nsgfd(lset)
873 neris_total = neris_total + nints
874 nprim_ints = nprim_ints + neris_tmp
875 IF (cartesian_estimate == 0.0_dp) cartesian_estimate = tiny(cartesian_estimate)
876 estimate_to_store_int = exponent(cartesian_estimate)
877 estimate_to_store_int = max(estimate_to_store_int, -15_int_8)
878 cartesian_estimate = set_exponent(1.0_dp, estimate_to_store_int + 1)
879
880 primitive_counter = 0
881 DO llb = 1, nsgfd(lset)
882 DO kkb = 1, nsgfc(kset)
883 DO jjb = 1, nsgfb(jset)
884 DO iib = 1, nsgfa(iset)
885 primitive_counter = primitive_counter + 1
886 mnrs(llb, kkb, iib) = primitive_integrals(primitive_counter)
887 END DO
888 END DO
889 END DO
890 END DO
891
892 DO iib = 1, nsgfa(iset)
893 bi1(orb_l_start:orb_l_end, orb_k_start:orb_k_end, iib) = mnrs(:, :, iib)
894 bi1(orb_k_start:orb_k_end, orb_l_start:orb_l_end, iib) = transpose(mnrs(:, :, iib))
895 END DO
896
897 END DO ! i_set_list_kl
898 END DO ! i_list_kl
899
900 DO iib = 1, nsgfa(iset)
901 bi1(1:virtual, 1:occupied, iib) = matmul(transpose(c(1:dimen, occupied + 1:dimen)), &
902 matmul(bi1(1:dimen, 1:dimen, iib), c(1:dimen, 1:occupied)))
903 lai(l_b_i_start + iib - 1, 1:virtual, 1:occupied) = bi1(1:virtual, 1:occupied, iib)
904 END DO
905
906 DEALLOCATE (bi1)
907
908 END DO
909 END DO
910
911 CALL para_env%sum(lai)
912
913 DO iib = 1, occupied
914 IF (mod(iib, para_env%num_pe) == para_env%mepos) THEN
915 lai(1:ri_dimen, 1:virtual, iib) = matmul(transpose(l_full_matrix), lai(1:ri_dimen, 1:virtual, iib))
916 ELSE
917 lai(:, :, iib) = 0.0_dp
918 END IF
919 END DO
920
921 CALL para_env%sum(lai)
922
923 DEALLOCATE (set_list_kl)
924
925 DO i = 1, max_pgf**2
926 DEALLOCATE (pgf_list_ij(i)%image_list)
927 DEALLOCATE (pgf_list_kl(i)%image_list)
928 END DO
929
930 DEALLOCATE (pgf_list_ij)
931 DEALLOCATE (pgf_list_kl)
932 DEALLOCATE (pgf_product_list)
933
934 DEALLOCATE (max_contraction, kind_of)
935
936 DEALLOCATE (ee_work, ee_work2, ee_buffer1, ee_buffer2, ee_primitives_tmp)
937
938 DEALLOCATE (nimages)
939
940 IF (mp2_env%potential_parameter%potential_type == do_potential_tshpsc) THEN
941 init_tshpsc_lmax = -1
942 CALL free_c0()
943 END IF
944
945 CALL timestop(handle)
946
947 END SUBROUTINE calc_lai_libint
948
949! **************************************************************************************************
950!> \brief ...
951!> \param cell ...
952!> \param qs_env ...
953!> \param mp2_env ...
954!> \param para_env ...
955!> \param mp2_potential_parameter ...
956!> \param actual_x_data ...
957!> \param do_periodic ...
958!> \param basis_parameter ...
959!> \param max_set ...
960!> \param particle_set ...
961!> \param natom ...
962!> \param kind_of ...
963!> \param nsgf_max ...
964!> \param primitive_integrals ...
965!> \param ee_work ...
966!> \param ee_work2 ...
967!> \param ee_buffer1 ...
968!> \param ee_buffer2 ...
969!> \param ee_primitives_tmp ...
970!> \param nspins ...
971!> \param max_contraction ...
972!> \param max_pgf ...
973!> \param pgf_list_ij ...
974!> \param pgf_list_kl ...
975!> \param pgf_product_list ...
976!> \param nimages ...
977!> \param eps_schwarz ...
978!> \param log10_eps_schwarz ...
979!> \param private_lib ...
980!> \param p_work ...
981!> \param screen_coeffs_set ...
982!> \param screen_coeffs_kind ...
983!> \param screen_coeffs_pgf ...
984!> \param radii_pgf ...
985!> \param RI_basis_parameter ...
986!> \param RI_basis_info ...
987! **************************************************************************************************
988 SUBROUTINE prepare_integral_calc(cell, qs_env, mp2_env, para_env, mp2_potential_parameter, actual_x_data, &
989 do_periodic, basis_parameter, max_set, particle_set, natom, kind_of, &
990 nsgf_max, primitive_integrals, ee_work, ee_work2, ee_buffer1, ee_buffer2, &
991 ee_primitives_tmp, nspins, max_contraction, max_pgf, pgf_list_ij, &
992 pgf_list_kl, pgf_product_list, nimages, eps_schwarz, log10_eps_schwarz, &
993 private_lib, p_work, screen_coeffs_set, screen_coeffs_kind, screen_coeffs_pgf, &
994 radii_pgf, RI_basis_parameter, RI_basis_info)
995
996 TYPE(cell_type), POINTER :: cell
997 TYPE(qs_environment_type), INTENT(IN), POINTER :: qs_env
998 TYPE(mp2_type), INTENT(INOUT) :: mp2_env
999 TYPE(mp_para_env_type), INTENT(IN) :: para_env
1000 TYPE(hfx_potential_type), INTENT(OUT) :: mp2_potential_parameter
1001 TYPE(hfx_type), POINTER :: actual_x_data
1002 LOGICAL, INTENT(OUT) :: do_periodic
1003 TYPE(hfx_basis_type), DIMENSION(:), POINTER :: basis_parameter
1004 INTEGER, INTENT(OUT) :: max_set
1005 TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
1006 INTEGER, INTENT(OUT) :: natom
1007 INTEGER, ALLOCATABLE, DIMENSION(:), INTENT(OUT) :: kind_of
1008 INTEGER, INTENT(OUT) :: nsgf_max
1009 REAL(kind=dp), ALLOCATABLE, DIMENSION(:), &
1010 INTENT(OUT) :: primitive_integrals, ee_work, ee_work2, &
1011 ee_buffer1, ee_buffer2, &
1012 ee_primitives_tmp
1013 INTEGER, INTENT(OUT) :: nspins
1014 REAL(kind=dp), ALLOCATABLE, DIMENSION(:, :), &
1015 INTENT(OUT) :: max_contraction
1016 INTEGER, INTENT(OUT) :: max_pgf
1017 TYPE(hfx_pgf_list), ALLOCATABLE, DIMENSION(:), &
1018 INTENT(OUT) :: pgf_list_ij, pgf_list_kl
1019 TYPE(hfx_pgf_product_list), ALLOCATABLE, &
1020 DIMENSION(:), INTENT(OUT) :: pgf_product_list
1021 INTEGER, ALLOCATABLE, DIMENSION(:), INTENT(OUT) :: nimages
1022 REAL(kind=dp), INTENT(OUT) :: eps_schwarz, log10_eps_schwarz
1023 TYPE(cp_libint_t), INTENT(OUT) :: private_lib
1024 REAL(kind=dp), DIMENSION(:), POINTER :: p_work
1025 TYPE(hfx_screen_coeff_type), &
1026 DIMENSION(:, :, :, :), POINTER :: screen_coeffs_set
1027 TYPE(hfx_screen_coeff_type), DIMENSION(:, :), &
1028 POINTER :: screen_coeffs_kind
1029 TYPE(hfx_screen_coeff_type), &
1030 DIMENSION(:, :, :, :, :, :), POINTER :: screen_coeffs_pgf, radii_pgf
1031 TYPE(hfx_basis_type), DIMENSION(:), OPTIONAL, &
1032 POINTER :: ri_basis_parameter
1033 TYPE(hfx_basis_info_type), INTENT(IN), OPTIONAL :: ri_basis_info
1034
1035 CHARACTER(LEN=*), PARAMETER :: routinen = 'prepare_integral_calc'
1036
1037 INTEGER :: handle, i_thread, ii, ikind, irep, &
1038 l_max, n_threads, ncos_max, nkind, &
1039 nneighbors
1040 TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
1041 TYPE(dft_control_type), POINTER :: dft_control
1042 TYPE(hfx_basis_info_type), POINTER :: basis_info
1043 TYPE(hfx_type), POINTER :: shm_master_x_data
1044
1045 CALL timeset(routinen, handle)
1046
1047 NULLIFY (dft_control)
1048
1049 irep = 1
1050
1051 CALL get_qs_env(qs_env, &
1052 atomic_kind_set=atomic_kind_set, &
1053 cell=cell, &
1054 dft_control=dft_control)
1055
1056 !! Calculate l_max used in fgamma , because init_md_ftable is definitely not thread safe
1057 nkind = SIZE(atomic_kind_set, 1)
1058 l_max = 0
1059 DO ikind = 1, nkind
1060 l_max = max(l_max, maxval(qs_env%x_data(1, 1)%basis_parameter(ikind)%lmax))
1061 END DO
1062 IF (PRESENT(ri_basis_parameter)) THEN
1063 DO ikind = 1, nkind
1064 l_max = max(l_max, maxval(ri_basis_parameter(ikind)%lmax))
1065 END DO
1066 END IF
1067 l_max = 4*l_max
1068 CALL init_md_ftable(l_max)
1069
1070 CALL get_potential_parameters(mp2_env, l_max, para_env, mp2_potential_parameter)
1071
1072 n_threads = 1
1073
1074 i_thread = 0
1075
1076 actual_x_data => qs_env%x_data(irep, i_thread + 1)
1077
1078 shm_master_x_data => qs_env%x_data(irep, 1)
1079
1080 do_periodic = actual_x_data%periodic_parameter%do_periodic
1081
1082 IF (do_periodic) THEN
1083 ! ** Rebuild neighbor lists in case the cell has changed (i.e. NPT MD)
1084 actual_x_data%periodic_parameter%number_of_shells = actual_x_data%periodic_parameter%mode
1085 CALL hfx_create_neighbor_cells(actual_x_data, actual_x_data%periodic_parameter%number_of_shells_from_input, &
1086 cell, i_thread)
1087 END IF
1088
1089 basis_parameter => actual_x_data%basis_parameter
1090 basis_info => actual_x_data%basis_info
1091
1092 max_set = basis_info%max_set
1093 IF (PRESENT(ri_basis_info)) max_set = max(max_set, ri_basis_info%max_set)
1094
1095 CALL get_qs_env(qs_env=qs_env, &
1096 atomic_kind_set=atomic_kind_set, &
1097 particle_set=particle_set)
1098
1099 natom = SIZE(particle_set, 1)
1100
1101 CALL get_atomic_kind_set(atomic_kind_set=atomic_kind_set, kind_of=kind_of)
1102
1103 !! precompute maximum nco and allocate scratch
1104 ncos_max = 0
1105 nsgf_max = 0
1106 CALL get_ncos_and_ncsgf(natom, kind_of, basis_parameter, ncos_max, nsgf_max)
1107 IF (PRESENT(ri_basis_parameter)) THEN
1108 CALL get_ncos_and_ncsgf(natom, kind_of, ri_basis_parameter, ncos_max, nsgf_max)
1109 END IF
1110
1111 !! Allocate the arrays for the integrals.
1112 ALLOCATE (primitive_integrals(nsgf_max**4))
1113 primitive_integrals = 0.0_dp
1114
1115 ALLOCATE (ee_work(ncos_max**4))
1116 ALLOCATE (ee_work2(ncos_max**4))
1117 ALLOCATE (ee_buffer1(ncos_max**4))
1118 ALLOCATE (ee_buffer2(ncos_max**4))
1119 ALLOCATE (ee_primitives_tmp(nsgf_max**4))
1120
1121 nspins = dft_control%nspins
1122
1123 CALL get_max_contraction(max_contraction, max_set, natom, max_pgf, kind_of, basis_parameter)
1124
1125 ! ** Allocate buffers for pgf_lists
1126 nneighbors = SIZE(actual_x_data%neighbor_cells)
1127 ALLOCATE (pgf_list_ij(max_pgf**2))
1128 ALLOCATE (pgf_list_kl(max_pgf**2))
1129 ALLOCATE (pgf_product_list(nneighbors**3))
1130 ALLOCATE (nimages(max_pgf**2))
1131
1132 DO ii = 1, max_pgf**2
1133 ALLOCATE (pgf_list_ij(ii)%image_list(nneighbors))
1134 ALLOCATE (pgf_list_kl(ii)%image_list(nneighbors))
1135 END DO
1136
1137 !!! Skipped part
1138
1139 !! Get screening parameter
1140 eps_schwarz = actual_x_data%screening_parameter%eps_schwarz
1141 IF (eps_schwarz <= 0.0_dp) THEN
1142 log10_eps_schwarz = log_zero
1143 ELSE
1144 log10_eps_schwarz = log10(eps_schwarz)
1145 END IF
1146
1147 !! The number of integrals that fit into the given MAX_MEMORY
1148
1149 private_lib = actual_x_data%lib
1150
1151 !!!!!!!! Missing part on the density matrix
1152
1153 !! Initialize schwarz screening matrices for near field estimates and boxing screening matrices
1154 !! for far field estimates. The update is only performed if the geomtry of the system changed.
1155 !! If the system is periodic, then the corresponding routines are called and some variables
1156 !! are initialized
1157
1158 IF (.NOT. shm_master_x_data%screen_funct_is_initialized) THEN
1159 CALL calc_pair_dist_radii(qs_env, basis_parameter, &
1160 shm_master_x_data%pair_dist_radii_pgf, max_set, max_pgf, eps_schwarz, &
1161 n_threads, i_thread)
1162 CALL calc_screening_functions(qs_env, basis_parameter, private_lib, shm_master_x_data%potential_parameter, &
1163 shm_master_x_data%screen_funct_coeffs_set, &
1164 shm_master_x_data%screen_funct_coeffs_kind, &
1165 shm_master_x_data%screen_funct_coeffs_pgf, &
1166 shm_master_x_data%pair_dist_radii_pgf, &
1167 max_set, max_pgf, n_threads, i_thread, p_work)
1168
1169 shm_master_x_data%screen_funct_is_initialized = .true.
1170 END IF
1171
1172 screen_coeffs_set => shm_master_x_data%screen_funct_coeffs_set
1173 screen_coeffs_kind => shm_master_x_data%screen_funct_coeffs_kind
1174 screen_coeffs_pgf => shm_master_x_data%screen_funct_coeffs_pgf
1175 radii_pgf => shm_master_x_data%pair_dist_radii_pgf
1176
1177 CALL timestop(handle)
1178
1179 END SUBROUTINE prepare_integral_calc
1180
1181! **************************************************************************************************
1182!> \brief ...
1183!> \param mp2_env ...
1184!> \param l_max ...
1185!> \param para_env ...
1186!> \param mp2_potential_parameter ...
1187! **************************************************************************************************
1188 SUBROUTINE get_potential_parameters(mp2_env, l_max, para_env, mp2_potential_parameter)
1189
1190 TYPE(mp2_type) :: mp2_env
1191 INTEGER, INTENT(IN) :: l_max
1192 TYPE(mp_para_env_type), INTENT(IN) :: para_env
1193 TYPE(hfx_potential_type), INTENT(OUT) :: mp2_potential_parameter
1194
1195 INTEGER :: unit_id
1196
1197 IF (mp2_env%potential_parameter%potential_type == do_potential_tshpsc) THEN
1198 IF (l_max > init_tshpsc_lmax) THEN
1199 IF (para_env%is_source()) THEN
1200 CALL open_file(unit_number=unit_id, file_name=mp2_env%potential_parameter%filename)
1201 END IF
1202 CALL init(l_max, unit_id, para_env%mepos, para_env)
1203 IF (para_env%is_source()) THEN
1204 CALL close_file(unit_id)
1205 END IF
1206 init_tshpsc_lmax = l_max
1207 END IF
1208 mp2_potential_parameter%cutoff_radius = mp2_env%potential_parameter%cutoff_radius/2.0_dp
1209 ELSE IF (mp2_env%potential_parameter%potential_type == do_potential_long) THEN
1210 mp2_potential_parameter%omega = mp2_env%potential_parameter%omega
1211 END IF
1212
1213 mp2_potential_parameter%potential_type = mp2_env%potential_parameter%potential_type
1214
1215 END SUBROUTINE get_potential_parameters
1216
1217! **************************************************************************************************
1218!> \brief ...
1219!> \param natom ...
1220!> \param kind_of ...
1221!> \param basis_parameter ...
1222!> \param ncos_max ...
1223!> \param nsgf_max ...
1224! **************************************************************************************************
1225 SUBROUTINE get_ncos_and_ncsgf(natom, kind_of, basis_parameter, ncos_max, nsgf_max)
1226
1227 INTEGER, INTENT(IN) :: natom
1228 INTEGER, DIMENSION(:), INTENT(IN) :: kind_of
1229 TYPE(hfx_basis_type), DIMENSION(:), POINTER :: basis_parameter
1230 INTEGER, INTENT(INOUT) :: ncos_max, nsgf_max
1231
1232 INTEGER :: iatom, ikind, iset, nseta
1233 INTEGER, DIMENSION(:), POINTER :: la_max, npgfa, nsgfa
1234
1235 DO iatom = 1, natom
1236 ikind = kind_of(iatom)
1237 nseta = basis_parameter(ikind)%nset
1238 npgfa => basis_parameter(ikind)%npgf
1239 la_max => basis_parameter(ikind)%lmax
1240 nsgfa => basis_parameter(ikind)%nsgf
1241 DO iset = 1, nseta
1242 ncos_max = max(ncos_max, ncoset(la_max(iset)))
1243 nsgf_max = max(nsgf_max, nsgfa(iset))
1244 END DO
1245 END DO
1246
1247 END SUBROUTINE get_ncos_and_ncsgf
1248
1249! **************************************************************************************************
1250!> \brief ...
1251!> \param max_contraction ...
1252!> \param max_set ...
1253!> \param natom ...
1254!> \param max_pgf ...
1255!> \param kind_of ...
1256!> \param basis_parameter ...
1257! **************************************************************************************************
1258 SUBROUTINE get_max_contraction(max_contraction, max_set, natom, max_pgf, kind_of, basis_parameter)
1259
1260 REAL(kind=dp), ALLOCATABLE, DIMENSION(:, :), &
1261 INTENT(OUT) :: max_contraction
1262 INTEGER, INTENT(IN) :: max_set, natom
1263 INTEGER, INTENT(OUT) :: max_pgf
1264 INTEGER, DIMENSION(:), INTENT(IN) :: kind_of
1265 TYPE(hfx_basis_type), DIMENSION(:), POINTER :: basis_parameter
1266
1267 INTEGER :: i, jatom, jkind, jset, ncob, nsetb, sgfb
1268 INTEGER, DIMENSION(:), POINTER :: lb_max, npgfb, nsgfb
1269 INTEGER, DIMENSION(:, :), POINTER :: first_sgfb
1270 REAL(kind=dp), DIMENSION(:, :), POINTER :: sphi_b
1271
1272 ALLOCATE (max_contraction(max_set, natom))
1273
1274 max_contraction = 0.0_dp
1275 max_pgf = 0
1276 DO jatom = 1, natom
1277 jkind = kind_of(jatom)
1278 lb_max => basis_parameter(jkind)%lmax
1279 nsetb = basis_parameter(jkind)%nset
1280 npgfb => basis_parameter(jkind)%npgf
1281 first_sgfb => basis_parameter(jkind)%first_sgf
1282 sphi_b => basis_parameter(jkind)%sphi
1283 nsgfb => basis_parameter(jkind)%nsgf
1284 DO jset = 1, nsetb
1285 ! takes the primitive to contracted transformation into account
1286 ncob = npgfb(jset)*ncoset(lb_max(jset))
1287 sgfb = first_sgfb(1, jset)
1288 ! if the primitives are assumed to be all of max_val2, max_val2*p2s_b becomes
1289 ! the maximum value after multiplication with sphi_b
1290 max_contraction(jset, jatom) = maxval((/(sum(abs(sphi_b(1:ncob, i))), i=sgfb, sgfb + nsgfb(jset) - 1)/))
1291 max_pgf = max(max_pgf, npgfb(jset))
1292 END DO
1293 END DO
1294
1295 END SUBROUTINE get_max_contraction
1296
1297END MODULE mp2_ri_libint
cp_fm_types::cp_fm_release
Definition cp_fm_types.F:87
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
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:624
basis_set_types::init_aux_basis_set
subroutine, public init_aux_basis_set(gto_basis_set)
...
Definition basis_set_types.F:755
cell_types
Handles all functions related to the CELL.
Definition cell_types.F:15
cp_blacs_env
methods related to the blacs parallel environment
Definition cp_blacs_env.F:15
cp_blacs_env::cp_blacs_env_release
subroutine, public cp_blacs_env_release(blacs_env)
releases the given blacs_env
Definition cp_blacs_env.F:274
cp_blacs_env::cp_blacs_env_create
subroutine, public cp_blacs_env_create(blacs_env, para_env, blacs_grid_layout, blacs_repeatable, row_major, grid_2d)
allocates and initializes a type that represent a blacs context
Definition cp_blacs_env.F:123
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_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:308
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:119
cp_fm_basic_linalg
basic linear algebra operations for full matrices
Definition cp_fm_basic_linalg.F:14
cp_fm_basic_linalg::cp_fm_triangular_invert
subroutine, public cp_fm_triangular_invert(matrix_a, uplo_tr)
inverts a triangular matrix
Definition cp_fm_basic_linalg.F:2197
cp_fm_cholesky
various cholesky decomposition related routines
Definition cp_fm_cholesky.F:14
cp_fm_cholesky::cp_fm_cholesky_decompose
subroutine, public cp_fm_cholesky_decompose(matrix, n, info_out)
used to replace a symmetric positive def. matrix M with its cholesky decomposition U: M = U^T * U,...
Definition cp_fm_cholesky.F:50
cp_fm_struct
represent the structure of a full matrix
Definition cp_fm_struct.F:14
cp_fm_struct::cp_fm_struct_create
subroutine, public cp_fm_struct_create(fmstruct, para_env, context, nrow_global, ncol_global, nrow_block, ncol_block, descriptor, first_p_pos, local_leading_dimension, template_fmstruct, square_blocks, force_block)
allocates and initializes a full matrix structure
Definition cp_fm_struct.F:132
cp_fm_struct::cp_fm_struct_release
subroutine, public cp_fm_struct_release(fmstruct)
releases a full matrix structure
Definition cp_fm_struct.F:351
cp_fm_types
represent a full matrix distributed on many processors
Definition cp_fm_types.F:15
cp_fm_types::cp_fm_set_submatrix
subroutine, public cp_fm_set_submatrix(fm, new_values, start_row, start_col, n_rows, n_cols, alpha, beta, transpose)
sets a submatrix of a full matrix fm(start_row:start_row+n_rows,start_col:start_col+n_cols) = alpha*o...
Definition cp_fm_types.F:761
cp_fm_types::cp_fm_get_submatrix
subroutine, public cp_fm_get_submatrix(fm, target_m, start_row, start_col, n_rows, n_cols, transpose)
gets a submatrix of a full matrix op(target_m)(1:n_rows,1:n_cols) =fm(start_row:start_row+n_rows,...
Definition cp_fm_types.F:894
cp_fm_types::cp_fm_create
subroutine, public cp_fm_create(matrix, matrix_struct, name, use_sp)
creates a new full matrix with the given structure
Definition cp_fm_types.F:164
gamma
Calculation of the incomplete Gamma function F_n(t) for multi-center integrals over Cartesian Gaussia...
Definition gamma.F:15
gamma::init_md_ftable
subroutine, public init_md_ftable(nmax)
Initialize a table of F_n(t) values in the range 0 <= t <= 12 with a stepsize of 0....
Definition gamma.F:540
hfx_energy_potential
Routines to calculate HFX energy and potential.
Definition hfx_energy_potential.F:14
hfx_energy_potential::coulomb4
subroutine, public coulomb4(lib, ra, rb, rc, rd, npgfa, npgfb, npgfc, npgfd, la_min, la_max, lb_min, lb_max, lc_min, lc_max, ld_min, ld_max, nsgfa, nsgfb, nsgfc, nsgfd, sphi_a_u1, sphi_a_u2, sphi_a_u3, sphi_b_u1, sphi_b_u2, sphi_b_u3, sphi_c_u1, sphi_c_u2, sphi_c_u3, sphi_d_u1, sphi_d_u2, sphi_d_u3, zeta, zetb, zetc, zetd, primitive_integrals, potential_parameter, neighbor_cells, screen1, screen2, eps_schwarz, max_contraction_val, cart_estimate, cell, neris_tmp, log10_pmax, log10_eps_schwarz, r1_pgf, r2_pgf, pgf1, pgf2, pgf_list_ij, pgf_list_kl, pgf_product_list, nsgfl_a, nsgfl_b, nsgfl_c, nsgfl_d, sphi_a_ext, sphi_b_ext, sphi_c_ext, sphi_d_ext, ee_work, ee_work2, ee_buffer1, ee_buffer2, ee_primitives_tmp, nimages, do_periodic, p_work)
calculates two-electron integrals of a quartet/shell using the library lib_int in the periodic case
Definition hfx_energy_potential.F:2262
hfx_pair_list_methods
Routines for optimizing load balance between processes in HFX calculations.
Definition hfx_pair_list_methods.F:15
hfx_pair_list_methods::build_pair_list_mp2
subroutine, public build_pair_list_mp2(natom, list, set_list, i_start, i_end, j_start, j_end, kind_of, basis_parameter, particle_set, do_periodic, coeffs_set, coeffs_kind, coeffs_kind_max0, log10_eps_schwarz, cell, pmax_blocks, atomic_pair_list, skip_atom_symmetry)
...
Definition hfx_pair_list_methods.F:645
hfx_screening_methods
Several screening methods used in HFX calcualtions.
Definition hfx_screening_methods.F:14
hfx_screening_methods::calc_screening_functions
subroutine, public calc_screening_functions(qs_env, basis_parameter, lib, potential_parameter, coeffs_set, coeffs_kind, coeffs_pgf, radii_pgf, max_set, max_pgf, n_threads, i_thread, p_work)
calculates screening functions for schwarz screening
Definition hfx_screening_methods.F:304
hfx_screening_methods::calc_pair_dist_radii
subroutine, public calc_pair_dist_radii(qs_env, basis_parameter, radii_pgf, max_set, max_pgf, eps_schwarz, n_threads, i_thread)
calculates radius functions for longrange screening
Definition hfx_screening_methods.F:660
hfx_types
Types and set/get functions for HFX.
Definition hfx_types.F:15
hfx_types::log_zero
real(dp), parameter, public log_zero
Definition hfx_types.F:118
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:2049
input_constants
collects all constants needed in input so that they can be used without circular dependencies
Definition input_constants.F:17
input_constants::do_potential_long
integer, parameter, public do_potential_long
Definition input_constants.F:807
input_constants::do_potential_tshpsc
integer, parameter, public do_potential_tshpsc
Definition input_constants.F:807
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
libint_wrapper
Interface to the Libint-Library or a c++ wrapper.
Definition libint_wrapper.F:15
message_passing
Interface to the message passing library MPI.
Definition message_passing.F:23
mp2_ri_libint
Routines to calculate the 3 and 2 center ERI's needed in the RI approximation using libint.
Definition mp2_ri_libint.F:15
mp2_ri_libint::prepare_integral_calc
subroutine, public prepare_integral_calc(cell, qs_env, mp2_env, para_env, mp2_potential_parameter, actual_x_data, do_periodic, basis_parameter, max_set, particle_set, natom, kind_of, nsgf_max, primitive_integrals, ee_work, ee_work2, ee_buffer1, ee_buffer2, ee_primitives_tmp, nspins, max_contraction, max_pgf, pgf_list_ij, pgf_list_kl, pgf_product_list, nimages, eps_schwarz, log10_eps_schwarz, private_lib, p_work, screen_coeffs_set, screen_coeffs_kind, screen_coeffs_pgf, radii_pgf, ri_basis_parameter, ri_basis_info)
...
Definition mp2_ri_libint.F:995
mp2_ri_libint::libint_ri_mp2
subroutine, public libint_ri_mp2(dimen, ri_dimen, occupied, natom, mp2_biel, mp2_env, c, kind_of, ri_basis_parameter, ri_basis_info, basis_s0, ri_index_table, qs_env, para_env, lai)
...
Definition mp2_ri_libint.F:104
mp2_ri_libint::read_ri_basis_set
subroutine, public read_ri_basis_set(qs_env, ri_basis_parameter, ri_basis_info, natom, nkind, kind_of, ri_index_table, ri_dimen, basis_s0)
Read the auxiliary basis set for RI approxiamtion.
Definition mp2_ri_libint.F:159
mp2_ri_libint::release_ri_basis_set
subroutine, public release_ri_basis_set(ri_basis_parameter, basis_s0)
Release the auxiliary basis set for RI approxiamtion (to be used only in the case of basis optimizati...
Definition mp2_ri_libint.F:354
mp2_types
Types needed for MP2 calculations.
Definition mp2_types.F:14
mp2_types::init_tshpsc_lmax
integer, save, public init_tshpsc_lmax
Definition mp2_types.F:67
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_types
Define the data structure for the particle information.
Definition particle_types.F:19
qs_environment_types
Definition qs_environment_types.F:14
qs_environment_types::get_qs_env
subroutine, public get_qs_env(qs_env, atomic_kind_set, qs_kind_set, cell, super_cell, cell_ref, use_ref_cell, kpoints, dft_control, mos, sab_orb, sab_all, qmmm, qmmm_periodic, sac_ae, sac_ppl, sac_lri, sap_ppnl, sab_vdw, sab_scp, sap_oce, sab_lrc, sab_se, sab_xtbe, sab_tbe, sab_core, sab_xb, sab_xtb_pp, sab_xtb_nonbond, sab_almo, sab_kp, sab_kp_nosym, particle_set, energy, force, matrix_h, matrix_h_im, matrix_ks, matrix_ks_im, matrix_vxc, run_rtp, rtp, matrix_h_kp, matrix_h_im_kp, matrix_ks_kp, matrix_ks_im_kp, matrix_vxc_kp, kinetic_kp, matrix_s_kp, matrix_w_kp, matrix_s_ri_aux_kp, matrix_s, matrix_s_ri_aux, matrix_w, matrix_p_mp2, matrix_p_mp2_admm, rho, rho_xc, pw_env, ewald_env, ewald_pw, active_space, mpools, input, para_env, blacs_env, scf_control, rel_control, kinetic, qs_charges, vppl, rho_core, rho_nlcc, rho_nlcc_g, ks_env, ks_qmmm_env, wf_history, scf_env, local_particles, local_molecules, distribution_2d, dbcsr_dist, molecule_kind_set, molecule_set, subsys, cp_subsys, oce, local_rho_set, rho_atom_set, task_list, task_list_soft, rho0_atom_set, rho0_mpole, rhoz_set, ecoul_1c, rho0_s_rs, rho0_s_gs, do_kpoints, has_unit_metric, requires_mo_derivs, mo_derivs, mo_loc_history, nkind, natom, nelectron_total, nelectron_spin, efield, neighbor_list_id, linres_control, xas_env, virial, cp_ddapc_env, cp_ddapc_ewald, outer_scf_history, outer_scf_ihistory, x_data, et_coupling, dftb_potential, results, se_taper, se_store_int_env, se_nddo_mpole, se_nonbond_env, admm_env, lri_env, lri_density, exstate_env, ec_env, harris_env, dispersion_env, gcp_env, vee, rho_external, external_vxc, mask, mp2_env, bs_env, kg_env, wanniercentres, atprop, ls_scf_env, do_transport, transport_env, v_hartree_rspace, s_mstruct_changed, rho_changed, potential_changed, forces_up_to_date, mscfg_env, almo_scf_env, gradient_history, variable_history, embed_pot, spin_embed_pot, polar_env, mos_last_converged, eeq, rhs)
Get the QUICKSTEP environment.
Definition qs_environment_types.F:514
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, 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, 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:454
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)
Get attributes of an atomic kind set.
Definition qs_kind_types.F:880
t_sh_p_s_c
...
Definition t_sh_p_s_c.F:39
t_sh_p_s_c::free_c0
subroutine, public free_c0()
...
Definition t_sh_p_s_c.F:1142
t_sh_p_s_c::init
subroutine, public init(nder, iunit, mepos, group)
...
Definition t_sh_p_s_c.F:1112
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_type
Definition basis_set_types.F:72
cell_types::cell_type
Type defining parameters related to the simulation cell.
Definition cell_types.F:55
cp_blacs_env::cp_blacs_env_type
represent a blacs multidimensional parallel environment (for the mpi corrispective see cp_paratypes/m...
Definition cp_blacs_env.F:53
cp_control_types::dft_control_type
Definition cp_control_types.F:570
cp_fm_struct::cp_fm_struct_type
keeps the information about the structure of a full matrix
Definition cp_fm_struct.F:82
cp_fm_types::cp_fm_type
represent a full matrix
Definition cp_fm_types.F:113
hfx_types::hfx_basis_info_type
Definition hfx_types.F:284
hfx_types::hfx_basis_type
Definition hfx_types.F:263
hfx_types::hfx_pgf_list
Definition hfx_types.F:318
hfx_types::hfx_pgf_product_list
Definition hfx_types.F:329
hfx_types::hfx_potential_type
Definition hfx_types.F:138
hfx_types::hfx_screen_coeff_type
Definition hfx_types.F:291
hfx_types::hfx_type
stores some data used in construction of Kohn-Sham matrix
Definition hfx_types.F:509
hfx_types::pair_set_list_type
Definition hfx_types.F:230
libint_wrapper::cp_libint_t
Definition libint_wrapper.F:69
message_passing::mp_para_env_type
stores all the informations relevant to an mpi environment
Definition message_passing.F:763
mp2_types::mp2_biel_type
Definition mp2_types.F:91
mp2_types::mp2_type
Definition mp2_types.F:345
mp2_types::pair_list_type_mp2
Definition mp2_types.F:423
particle_types::particle_type
Definition particle_types.F:35
qs_environment_types::qs_environment_type
Definition qs_environment_types.F:217
qs_kind_types::qs_kind_type
Provides all information about a quickstep kind.
Definition qs_kind_types.F:171