(git:ed6f26b)
Loading...
Searching...
No Matches
mp2_eri_gpw.F
Go to the documentation of this file.
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 2c- and 3c-integrals for RI with GPW
10!> \par History
11!> 07.2019 separated from mp2_integrals.F [Frederick Stein]
12! **************************************************************************************************
13MODULE mp2_eri_gpw
14 USE ao_util, ONLY: exp_radius_very_extended
15 USE atomic_kind_types, ONLY: atomic_kind_type
16 USE basis_set_types, ONLY: gto_basis_set_type
17 USE cell_types, ONLY: cell_type,&
18 pbc
19 USE cp_control_types, ONLY: dft_control_type
20 USE cp_dbcsr_api, ONLY: dbcsr_p_type,&
21 dbcsr_set
22 USE gaussian_gridlevels, ONLY: gaussian_gridlevel
23 USE input_constants, ONLY: do_potential_coulomb,&
24 do_potential_id,&
25 do_potential_long,&
26 do_potential_mix_cl,&
27 do_potential_short,&
28 do_potential_truncated
29 USE kinds, ONLY: dp
30 USE libint_2c_3c, ONLY: libint_potential_type
31 USE mathconstants, ONLY: fourpi
32 USE message_passing, ONLY: mp_para_env_type
33 USE orbital_pointers, ONLY: ncoset
34 USE particle_types, ONLY: particle_type
35 USE pw_env_methods, ONLY: pw_env_create,&
36 pw_env_rebuild
37 USE pw_env_types, ONLY: pw_env_get,&
38 pw_env_release,&
39 pw_env_type
40 USE pw_methods, ONLY: &
41 pw_compl_gauss_damp, pw_copy, pw_derive, pw_gauss_damp, pw_gauss_damp_mix, pw_integral_ab, &
42 pw_log_deriv_compl_gauss, pw_log_deriv_gauss, pw_log_deriv_mix_cl, pw_log_deriv_trunc, &
43 pw_scale, pw_transfer, pw_truncated, pw_zero
44 USE pw_poisson_methods, ONLY: pw_poisson_solve
45 USE pw_poisson_types, ONLY: pw_poisson_type
46 USE pw_pool_types, ONLY: pw_pool_type
47 USE pw_types, ONLY: pw_c1d_gs_type,&
48 pw_r3d_rs_type
49 USE qs_collocate_density, ONLY: calculate_rho_elec,&
50 collocate_function,&
51 collocate_single_gaussian
52 USE qs_environment_types, ONLY: get_qs_env,&
53 qs_environment_type
54 USE qs_force_types, ONLY: qs_force_type
55 USE qs_integrate_potential, ONLY: integrate_pgf_product,&
56 integrate_v_rspace
57 USE qs_kind_types, ONLY: get_qs_kind,&
58 get_qs_kind_set,&
59 qs_kind_type
60 USE qs_ks_types, ONLY: qs_ks_env_type
61 USE qs_neighbor_list_types, ONLY: neighbor_list_set_p_type
62 USE realspace_grid_types, ONLY: map_gaussian_here,&
63 realspace_grid_desc_p_type,&
64 realspace_grid_type
65 USE rs_pw_interface, ONLY: potential_pw2rs
66 USE task_list_methods, ONLY: generate_qs_task_list
67 USE task_list_types, ONLY: allocate_task_list,&
68 deallocate_task_list,&
69 task_list_type
70
71!$ USE OMP_LIB, ONLY: omp_get_max_threads, omp_get_thread_num
72#include "./base/base_uses.f90"
73
74 IMPLICIT NONE
75
76 PRIVATE
77
78 CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'mp2_eri_gpw'
79
80 PUBLIC :: mp2_eri_2c_integrate_gpw, mp2_eri_3c_integrate_gpw, calc_potential_gpw, cleanup_gpw, prepare_gpw, &
81 integrate_potential_forces_2c, integrate_potential_forces_3c_1c, integrate_potential_forces_3c_2c, &
82 virial_gpw_potential
83
84CONTAINS
85
86! **************************************************************************************************
87!> \brief ...
88!> \param psi_L ...
89!> \param rho_g ...
90!> \param atomic_kind_set ...
91!> \param qs_kind_set ...
92!> \param cell ...
93!> \param dft_control ...
94!> \param particle_set ...
95!> \param pw_env_sub ...
96!> \param external_vector ...
97!> \param poisson_env ...
98!> \param rho_r ...
99!> \param pot_g ...
100!> \param potential_parameter ...
101!> \param mat_munu ...
102!> \param qs_env ...
103!> \param task_list_sub ...
104! **************************************************************************************************
105 SUBROUTINE mp2_eri_3c_integrate_gpw(psi_L, rho_g, atomic_kind_set, qs_kind_set, &
106 cell, dft_control, particle_set, &
107 pw_env_sub, external_vector, poisson_env, rho_r, pot_g, &
108 potential_parameter, mat_munu, qs_env, task_list_sub)
109
110 TYPE(pw_r3d_rs_type), INTENT(INOUT) :: psi_l
111 TYPE(pw_c1d_gs_type), INTENT(INOUT) :: rho_g
112 TYPE(atomic_kind_type), DIMENSION(:), INTENT(IN), &
113 POINTER :: atomic_kind_set
114 TYPE(qs_kind_type), DIMENSION(:), INTENT(IN), &
115 POINTER :: qs_kind_set
116 TYPE(cell_type), INTENT(IN), POINTER :: cell
117 TYPE(dft_control_type), INTENT(IN), POINTER :: dft_control
118 TYPE(particle_type), DIMENSION(:), INTENT(IN), &
119 POINTER :: particle_set
120 TYPE(pw_env_type), INTENT(IN), POINTER :: pw_env_sub
121 REAL(kind=dp), DIMENSION(:), INTENT(IN) :: external_vector
122 TYPE(pw_poisson_type), INTENT(IN), POINTER :: poisson_env
123 TYPE(pw_r3d_rs_type), INTENT(INOUT) :: rho_r
124 TYPE(pw_c1d_gs_type), INTENT(INOUT) :: pot_g
125 TYPE(libint_potential_type), INTENT(IN) :: potential_parameter
126 TYPE(dbcsr_p_type), INTENT(INOUT) :: mat_munu
127 TYPE(qs_environment_type), INTENT(IN), POINTER :: qs_env
128 TYPE(task_list_type), INTENT(IN), POINTER :: task_list_sub
129
130 CHARACTER(LEN=*), PARAMETER :: routinen = 'mp2_eri_3c_integrate_gpw'
131
132 INTEGER :: handle
133
134 CALL timeset(routinen, handle)
135
136 ! pseudo psi_L
137 CALL collocate_function(external_vector, psi_l, rho_g, atomic_kind_set, &
138 qs_kind_set, cell, particle_set, pw_env_sub, &
139 dft_control%qs_control%eps_rho_rspace, basis_type="RI_AUX")
140
141 CALL calc_potential_gpw(rho_r, rho_g, poisson_env, pot_g, potential_parameter)
142
143 ! and finally (K|mu nu)
144 CALL dbcsr_set(mat_munu%matrix, 0.0_dp)
145 CALL integrate_v_rspace(rho_r, hmat=mat_munu, qs_env=qs_env, &
146 calculate_forces=.false., compute_tau=.false., gapw=.false., &
147 pw_env_external=pw_env_sub, task_list_external=task_list_sub)
148
149 CALL timestop(handle)
150
151 END SUBROUTINE mp2_eri_3c_integrate_gpw
152
153! **************************************************************************************************
154!> \brief Integrates the potential of an RI function
155!> \param qs_env ...
156!> \param para_env_sub ...
157!> \param my_group_L_start ...
158!> \param my_group_L_end ...
159!> \param natom ...
160!> \param potential_parameter ...
161!> \param sab_orb_sub ...
162!> \param L_local_col ...
163!> \param kind_of ...
164! **************************************************************************************************
165 SUBROUTINE mp2_eri_2c_integrate_gpw(qs_env, para_env_sub, my_group_L_start, my_group_L_end, &
166 natom, potential_parameter, sab_orb_sub, L_local_col, kind_of)
167
168 TYPE(qs_environment_type), INTENT(IN), POINTER :: qs_env
169 TYPE(mp_para_env_type), INTENT(IN), POINTER :: para_env_sub
170 INTEGER, INTENT(IN) :: my_group_l_start, my_group_l_end, natom
171 TYPE(libint_potential_type), INTENT(IN) :: potential_parameter
172 TYPE(neighbor_list_set_p_type), DIMENSION(:), &
173 INTENT(IN), POINTER :: sab_orb_sub
174 REAL(kind=dp), DIMENSION(:, :), INTENT(OUT) :: l_local_col
175 INTEGER, DIMENSION(:), INTENT(IN) :: kind_of
176
177 CHARACTER(LEN=*), PARAMETER :: routinen = 'mp2_eri_2c_integrate_gpw'
178
179 INTEGER :: dir, handle, handle2, i_counter, iatom, igrid_level, ikind, ipgf, iset, lb(3), &
180 lll, location(3), max_nseta, na1, na2, ncoa, nseta, offset, sgfa, tp(3), ub(3)
181 INTEGER, ALLOCATABLE, DIMENSION(:, :) :: offset_2d
182 INTEGER, DIMENSION(:), POINTER :: la_max, la_min, npgfa, nsgfa
183 INTEGER, DIMENSION(:, :), POINTER :: first_sgfa
184 LOGICAL :: map_it_here, use_subpatch
185 REAL(kind=dp) :: cutoff_old, radius, relative_cutoff_old
186 REAL(kind=dp), ALLOCATABLE, DIMENSION(:) :: e_cutoff_old
187 REAL(kind=dp), ALLOCATABLE, DIMENSION(:, :) :: i_ab
188 REAL(kind=dp), DIMENSION(3) :: ra
189 REAL(kind=dp), DIMENSION(:), POINTER :: set_radius_a
190 REAL(kind=dp), DIMENSION(:, :), POINTER :: i_tmp2, rpgfa, sphi_a, zeta
191 TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
192 TYPE(cell_type), POINTER :: cell
193 TYPE(dft_control_type), POINTER :: dft_control
194 TYPE(gto_basis_set_type), POINTER :: basis_set_a
195 TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
196 TYPE(pw_c1d_gs_type) :: pot_g, rho_g
197 TYPE(pw_env_type), POINTER :: pw_env_sub
198 TYPE(pw_poisson_type), POINTER :: poisson_env
199 TYPE(pw_pool_type), POINTER :: auxbas_pw_pool
200 TYPE(pw_r3d_rs_type) :: psi_l, rho_r
201 TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
202 TYPE(realspace_grid_desc_p_type), DIMENSION(:), &
203 POINTER :: rs_descs
204 TYPE(realspace_grid_type), DIMENSION(:), POINTER :: rs_v
205 TYPE(task_list_type), POINTER :: task_list_sub
206
207 CALL timeset(routinen, handle)
208
209 CALL prepare_gpw(qs_env, dft_control, e_cutoff_old, cutoff_old, relative_cutoff_old, para_env_sub, pw_env_sub, &
210 auxbas_pw_pool, poisson_env, task_list_sub, rho_r, rho_g, pot_g, psi_l, sab_orb_sub)
211
212 CALL get_qs_env(qs_env, cell=cell, qs_kind_set=qs_kind_set, atomic_kind_set=atomic_kind_set, particle_set=particle_set)
213
214 l_local_col = 0.0_dp
215
216 i_counter = 0
217 DO lll = my_group_l_start, my_group_l_end
218 i_counter = i_counter + 1
219
220 ! pseudo psi_L
221 CALL collocate_single_gaussian(psi_l, rho_g, atomic_kind_set, &
222 qs_kind_set, cell, dft_control, particle_set, pw_env_sub, &
223 required_function=lll, basis_type="RI_AUX")
224
225 CALL timeset(routinen//"_pot_lm", handle2)
226
227 CALL calc_potential_gpw(rho_r, rho_g, poisson_env, pot_g, potential_parameter)
228
229 NULLIFY (rs_v)
230 NULLIFY (rs_descs)
231 CALL pw_env_get(pw_env_sub, rs_descs=rs_descs, rs_grids=rs_v)
232 CALL potential_pw2rs(rs_v, rho_r, pw_env_sub)
233
234 CALL timestop(handle2)
235
236 offset = 0
237 ! Prepare offset ahead of OMP parallel loop
238 CALL get_qs_kind_set(qs_kind_set=qs_kind_set, maxnset=max_nseta, basis_type="RI_AUX")
239 ALLOCATE (offset_2d(max_nseta, natom))
240
241 DO iatom = 1, natom
242 ikind = kind_of(iatom)
243 CALL get_qs_kind(qs_kind=qs_kind_set(ikind), basis_set=basis_set_a, basis_type="RI_AUX")
244 nseta = basis_set_a%nset
245 nsgfa => basis_set_a%nsgf_set
246 DO iset = 1, nseta
247 offset = offset + nsgfa(iset)
248 offset_2d(iset, iatom) = offset
249 END DO
250 END DO
251
252 ! integrate the little bastards
253 !$OMP PARALLEL DO DEFAULT(NONE) &
254 !$OMP SHARED(natom, particle_set, cell, pw_env_sub, rs_v, offset_2d, &
255 !$OMP qs_kind_set, ncoset, para_env_sub, dft_control, i_counter, &
256 !$OMP kind_of, l_local_col) &
257 !$OMP PRIVATE(iatom, ikind, basis_set_a, first_sgfa, la_max, la_min, npgfa, &
258 !$OMP nseta, nsgfa, rpgfa, set_radius_a, sphi_a, zeta, &
259 !$OMP ra, iset, ncoa, I_tmp2, I_ab, igrid_level, &
260 !$OMP map_it_here, dir, tp, lb, ub, location, ipgf, &
261 !$OMP sgfa, na1, na2, radius, offset, use_subpatch)
262 DO iatom = 1, natom
263 ikind = kind_of(iatom)
264 CALL get_qs_kind(qs_kind=qs_kind_set(ikind), basis_set=basis_set_a, basis_type="RI_AUX")
265
266 first_sgfa => basis_set_a%first_sgf
267 la_max => basis_set_a%lmax
268 la_min => basis_set_a%lmin
269 npgfa => basis_set_a%npgf
270 nseta = basis_set_a%nset
271 nsgfa => basis_set_a%nsgf_set
272 rpgfa => basis_set_a%pgf_radius
273 set_radius_a => basis_set_a%set_radius
274 sphi_a => basis_set_a%sphi
275 zeta => basis_set_a%zet
276
277 ra(:) = pbc(particle_set(iatom)%r, cell)
278
279 DO iset = 1, nseta
280 ncoa = npgfa(iset)*ncoset(la_max(iset))
281 sgfa = first_sgfa(1, iset)
282
283 ALLOCATE (i_tmp2(ncoa, 1))
284 i_tmp2 = 0.0_dp
285 ALLOCATE (i_ab(nsgfa(iset), 1))
286 i_ab = 0.0_dp
287
288 offset = offset_2d(iset, iatom)
289
290 igrid_level = gaussian_gridlevel(pw_env_sub%gridlevel_info, minval(zeta(:, iset)))
291 use_subpatch = .NOT. all(rs_v(igrid_level)%desc%perd == 1)
292
293 IF (map_gaussian_here(rs_v(igrid_level), cell%h_inv, ra, &
294 offset, para_env_sub%num_pe, para_env_sub%mepos)) THEN
295 DO ipgf = 1, npgfa(iset)
296 sgfa = first_sgfa(1, iset)
297 na1 = (ipgf - 1)*ncoset(la_max(iset)) + 1
298 na2 = ipgf*ncoset(la_max(iset))
299 igrid_level = gaussian_gridlevel(pw_env_sub%gridlevel_info, zeta(ipgf, iset))
300
301 radius = exp_radius_very_extended(la_min=la_min(iset), la_max=la_max(iset), &
302 lb_min=0, lb_max=0, ra=ra, rb=ra, rp=ra, &
303 zetp=zeta(ipgf, iset), &
304 eps=dft_control%qs_control%eps_gvg_rspace, &
305 prefactor=1.0_dp, cutoff=1.0_dp)
306
307 CALL integrate_pgf_product( &
308 la_max=la_max(iset), zeta=zeta(ipgf, iset), la_min=la_min(iset), &
309 lb_max=0, zetb=0.0_dp, lb_min=0, &
310 ra=ra, rab=(/0.0_dp, 0.0_dp, 0.0_dp/), &
311 rsgrid=rs_v(igrid_level), &
312 hab=i_tmp2, &
313 o1=na1 - 1, &
314 o2=0, &
315 radius=radius, &
316 calculate_forces=.false., &
317 use_subpatch=use_subpatch, &
318 subpatch_pattern=0)
319 END DO
320
321 CALL dgemm("T", "N", nsgfa(iset), 1, ncoa, &
322 1.0_dp, sphi_a(1, sgfa), SIZE(sphi_a, 1), &
323 i_tmp2(1, 1), SIZE(i_tmp2, 1), &
324 1.0_dp, i_ab(1, 1), SIZE(i_ab, 1))
325
326 l_local_col(offset - nsgfa(iset) + 1:offset, i_counter) = i_ab(1:nsgfa(iset), 1)
327 END IF
328
329 DEALLOCATE (i_tmp2)
330 DEALLOCATE (i_ab)
331
332 END DO
333 END DO
334 !$OMP END PARALLEL DO
335 DEALLOCATE (offset_2d)
336
337 END DO
338
339 CALL para_env_sub%sum(l_local_col)
340
341 CALL cleanup_gpw(qs_env, e_cutoff_old, cutoff_old, relative_cutoff_old, para_env_sub, pw_env_sub, &
342 task_list_sub, auxbas_pw_pool, rho_r, rho_g, pot_g, psi_l)
343
344 CALL timestop(handle)
345
346 END SUBROUTINE
347
348! **************************************************************************************************
349!> \brief Integrates the potential of a RI function obtaining the forces and stress tensor
350!> \param rho_r ...
351!> \param LLL ...
352!> \param rho_g ...
353!> \param atomic_kind_set ...
354!> \param qs_kind_set ...
355!> \param particle_set ...
356!> \param cell ...
357!> \param pw_env_sub ...
358!> \param poisson_env ...
359!> \param pot_g ...
360!> \param potential_parameter ...
361!> \param use_virial ...
362!> \param rho_g_copy ...
363!> \param dvg ...
364!> \param kind_of ...
365!> \param atom_of_kind ...
366!> \param G_PQ_local ...
367!> \param force ...
368!> \param h_stress ...
369!> \param para_env_sub ...
370!> \param dft_control ...
371!> \param psi_L ...
372!> \param factor ...
373! **************************************************************************************************
374 SUBROUTINE integrate_potential_forces_2c(rho_r, LLL, rho_g, atomic_kind_set, &
375 qs_kind_set, particle_set, cell, pw_env_sub, poisson_env, pot_g, &
376 potential_parameter, use_virial, rho_g_copy, dvg, &
377 kind_of, atom_of_kind, G_PQ_local, force, h_stress, para_env_sub, &
378 dft_control, psi_L, factor)
379
380 TYPE(pw_r3d_rs_type), INTENT(INOUT) :: rho_r
381 INTEGER, INTENT(IN) :: lll
382 TYPE(pw_c1d_gs_type), INTENT(INOUT) :: rho_g
383 TYPE(atomic_kind_type), DIMENSION(:), INTENT(IN), &
384 POINTER :: atomic_kind_set
385 TYPE(qs_kind_type), DIMENSION(:), INTENT(IN), &
386 POINTER :: qs_kind_set
387 TYPE(particle_type), DIMENSION(:), INTENT(IN), &
388 POINTER :: particle_set
389 TYPE(cell_type), INTENT(IN), POINTER :: cell
390 TYPE(pw_env_type), INTENT(IN), POINTER :: pw_env_sub
391 TYPE(pw_poisson_type), INTENT(IN), POINTER :: poisson_env
392 TYPE(pw_c1d_gs_type), INTENT(INOUT) :: pot_g
393 TYPE(libint_potential_type), INTENT(IN) :: potential_parameter
394 LOGICAL, INTENT(IN) :: use_virial
395 TYPE(pw_c1d_gs_type), INTENT(INOUT) :: rho_g_copy, dvg(3)
396 INTEGER, DIMENSION(:), INTENT(IN) :: kind_of, atom_of_kind
397 REAL(kind=dp), DIMENSION(:), INTENT(IN) :: g_pq_local
398 TYPE(qs_force_type), DIMENSION(:), INTENT(IN), &
399 POINTER :: force
400 REAL(kind=dp), DIMENSION(3, 3), INTENT(INOUT) :: h_stress
401 TYPE(mp_para_env_type), INTENT(IN) :: para_env_sub
402 TYPE(dft_control_type), INTENT(IN), POINTER :: dft_control
403 TYPE(pw_r3d_rs_type), INTENT(INOUT) :: psi_l
404 REAL(kind=dp), INTENT(IN) :: factor
405
406 CHARACTER(LEN=*), PARAMETER :: routinen = 'integrate_potential_forces_2c'
407
408 INTEGER :: handle, handle2
409
410 CALL timeset(routinen, handle)
411
412 ! calculate potential associated to the single aux function
413 CALL timeset(routinen//"_wf_pot", handle2)
414 ! pseudo psi_L
415 CALL pw_zero(rho_r)
416 CALL pw_zero(rho_g)
417 CALL collocate_single_gaussian(rho_r, rho_g, atomic_kind_set, &
418 qs_kind_set, cell, dft_control, particle_set, &
419 pw_env_sub, required_function=lll, basis_type='RI_AUX')
420 IF (use_virial) THEN
421 CALL calc_potential_gpw(rho_r, rho_g, poisson_env, pot_g, potential_parameter, dvg)
422 ELSE
423 CALL calc_potential_gpw(rho_r, rho_g, poisson_env, pot_g, potential_parameter)
424 END IF
425 CALL timestop(handle2)
426
427 IF (use_virial) THEN
428 ! make a copy of the density in G space
429 CALL pw_copy(rho_g, rho_g_copy)
430
431 ! add the volume contribution to the virial due to
432 ! the (P|Q) integrals, first we put the full gamme_PQ
433 ! pseudo wave-function into grid in order to calculate the
434 ! hartree potential derivatives
435 CALL pw_zero(psi_l)
436 CALL pw_zero(rho_g)
437 CALL collocate_function(0.5_dp*factor*g_pq_local, psi_l, rho_g, atomic_kind_set, &
438 qs_kind_set, cell, particle_set, pw_env_sub, &
439 dft_control%qs_control%eps_rho_rspace, &
440 basis_type="RI_AUX")
441 ! transfer to reciprocal space and calculate potential
442 CALL calc_potential_gpw(psi_l, rho_g, poisson_env, pot_g, potential_parameter, no_transfer=.true.)
443 ! update virial with volume term (first calculate hartree like energy (diagonal part of the virial))
444 CALL virial_gpw_potential(rho_g_copy, pot_g, rho_g, dvg, h_stress, potential_parameter, para_env_sub)
445 END IF
446
447 ! integrate the potential of the single gaussian and update
448 ! 2-center forces with Gamma_PQ
449 CALL integrate_potential(pw_env_sub, rho_r, kind_of, atom_of_kind, particle_set, qs_kind_set, &
450 -0.25_dp*factor*g_pq_local, cell, force, use_virial, h_stress, para_env_sub, dft_control)
451
452 CALL timestop(handle)
453 END SUBROUTINE integrate_potential_forces_2c
454
455! **************************************************************************************************
456!> \brief Takes the precomputed potential of an RI wave-function and determines matrix element and
457!> gradients with product of Gaussians
458!> \param mat_munu ...
459!> \param rho_r ...
460!> \param matrix_P_munu ...
461!> \param qs_env ...
462!> \param pw_env_sub ...
463!> \param task_list_sub ...
464! **************************************************************************************************
465 SUBROUTINE integrate_potential_forces_3c_1c(mat_munu, rho_r, matrix_P_munu, qs_env, pw_env_sub, &
466 task_list_sub)
467
468 TYPE(dbcsr_p_type), INTENT(INOUT) :: mat_munu
469 TYPE(pw_r3d_rs_type), INTENT(IN) :: rho_r
470 TYPE(dbcsr_p_type), INTENT(IN) :: matrix_p_munu
471 TYPE(qs_environment_type), INTENT(IN), POINTER :: qs_env
472 TYPE(pw_env_type), INTENT(IN), POINTER :: pw_env_sub
473 TYPE(task_list_type), INTENT(INOUT), POINTER :: task_list_sub
474
475 CHARACTER(LEN=*), PARAMETER :: routinen = 'integrate_potential_forces_3c_1c'
476
477 INTEGER :: handle
478
479 CALL timeset(routinen, handle)
480
481 ! integrate the potential of the single gaussian and update
482 ! 3-center forces
483 CALL dbcsr_set(mat_munu%matrix, 0.0_dp)
484 CALL integrate_v_rspace(rho_r, hmat=mat_munu, pmat=matrix_p_munu, &
485 qs_env=qs_env, calculate_forces=.true., compute_tau=.false., gapw=.false., &
486 pw_env_external=pw_env_sub, &
487 task_list_external=task_list_sub)
488
489 CALL timestop(handle)
490 END SUBROUTINE integrate_potential_forces_3c_1c
491
492! **************************************************************************************************
493!> \brief Integrates potential of two Gaussians to a potential
494!> \param matrix_P_munu ...
495!> \param rho_r ...
496!> \param rho_g ...
497!> \param task_list_sub ...
498!> \param pw_env_sub ...
499!> \param potential_parameter ...
500!> \param ks_env ...
501!> \param poisson_env ...
502!> \param pot_g ...
503!> \param use_virial ...
504!> \param rho_g_copy ...
505!> \param dvg ...
506!> \param h_stress ...
507!> \param para_env_sub ...
508!> \param kind_of ...
509!> \param atom_of_kind ...
510!> \param qs_kind_set ...
511!> \param particle_set ...
512!> \param cell ...
513!> \param LLL ...
514!> \param force ...
515!> \param dft_control ...
516! **************************************************************************************************
517 SUBROUTINE integrate_potential_forces_3c_2c(matrix_P_munu, rho_r, rho_g, task_list_sub, pw_env_sub, &
518 potential_parameter, &
519 ks_env, poisson_env, pot_g, use_virial, rho_g_copy, dvg, &
520 h_stress, para_env_sub, kind_of, atom_of_kind, &
521 qs_kind_set, particle_set, cell, LLL, force, dft_control)
522
523 TYPE(dbcsr_p_type), INTENT(IN) :: matrix_p_munu
524 TYPE(pw_r3d_rs_type), INTENT(INOUT) :: rho_r
525 TYPE(pw_c1d_gs_type), INTENT(INOUT) :: rho_g
526 TYPE(task_list_type), INTENT(IN), POINTER :: task_list_sub
527 TYPE(pw_env_type), INTENT(IN), POINTER :: pw_env_sub
528 TYPE(libint_potential_type), INTENT(IN) :: potential_parameter
529 TYPE(qs_ks_env_type), INTENT(IN), POINTER :: ks_env
530 TYPE(pw_poisson_type), INTENT(IN), POINTER :: poisson_env
531 TYPE(pw_c1d_gs_type), INTENT(INOUT) :: pot_g
532 LOGICAL, INTENT(IN) :: use_virial
533 TYPE(pw_c1d_gs_type), INTENT(INOUT) :: rho_g_copy
534 TYPE(pw_c1d_gs_type), INTENT(IN) :: dvg(3)
535 REAL(kind=dp), DIMENSION(3, 3), INTENT(INOUT) :: h_stress
536 TYPE(mp_para_env_type), INTENT(IN) :: para_env_sub
537 INTEGER, DIMENSION(:), INTENT(IN) :: kind_of, atom_of_kind
538 TYPE(qs_kind_type), DIMENSION(:), INTENT(IN), &
539 POINTER :: qs_kind_set
540 TYPE(particle_type), DIMENSION(:), INTENT(IN), &
541 POINTER :: particle_set
542 TYPE(cell_type), INTENT(IN), POINTER :: cell
543 INTEGER, INTENT(IN) :: lll
544 TYPE(qs_force_type), DIMENSION(:), INTENT(IN), &
545 POINTER :: force
546 TYPE(dft_control_type), INTENT(IN), POINTER :: dft_control
547
548 CHARACTER(LEN=*), PARAMETER :: routinen = 'integrate_potential_forces_3c_2c'
549
550 INTEGER :: atom_a, handle, handle2, iatom, &
551 igrid_level, ikind, iorb, ipgf, iset, &
552 na1, na2, ncoa, nseta, offset, sgfa
553 INTEGER, DIMENSION(:), POINTER :: la_max, la_min, npgfa, nsgfa
554 INTEGER, DIMENSION(:, :), POINTER :: first_sgfa
555 LOGICAL :: map_it_here, skip_shell, use_subpatch
556 REAL(kind=dp) :: radius
557 REAL(kind=dp), ALLOCATABLE, DIMENSION(:, :) :: i_ab
558 REAL(kind=dp), DIMENSION(3) :: force_a, force_b, ra
559 REAL(kind=dp), DIMENSION(3, 3) :: my_virial_a, my_virial_b
560 REAL(kind=dp), DIMENSION(:), POINTER :: set_radius_a
561 REAL(kind=dp), DIMENSION(:, :), POINTER :: i_tmp2, pab, rpgfa, sphi_a, zeta
562 TYPE(gto_basis_set_type), POINTER :: basis_set_a
563 TYPE(realspace_grid_desc_p_type), DIMENSION(:), &
564 POINTER :: rs_descs
565 TYPE(realspace_grid_type), DIMENSION(:), POINTER :: rs_v
566
567 CALL timeset(routinen, handle)
568
569 ! put the gamma density on grid
570 CALL timeset(routinen//"_Gpot", handle2)
571 CALL pw_zero(rho_r)
572 CALL pw_zero(rho_g)
573 CALL calculate_rho_elec(matrix_p=matrix_p_munu%matrix, &
574 rho=rho_r, &
575 rho_gspace=rho_g, &
576 task_list_external=task_list_sub, &
577 pw_env_external=pw_env_sub, &
578 ks_env=ks_env)
579 ! calculate associated hartree potential
580 !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
581 CALL calc_potential_gpw(rho_r, rho_g, poisson_env, pot_g, potential_parameter)
582 CALL timestop(handle2)
583
584 IF (use_virial) CALL virial_gpw_potential(rho_g_copy, pot_g, rho_g, dvg, h_stress, potential_parameter, para_env_sub)
585
586 ! integrate potential with auxiliary basis function derivatives
587 NULLIFY (rs_v)
588 NULLIFY (rs_descs)
589 CALL pw_env_get(pw_env_sub, rs_descs=rs_descs, rs_grids=rs_v)
590 CALL potential_pw2rs(rs_v, rho_r, pw_env_sub)
591
592 offset = 0
593 DO iatom = 1, SIZE(kind_of)
594 ikind = kind_of(iatom)
595 atom_a = atom_of_kind(iatom)
596 CALL get_qs_kind(qs_kind=qs_kind_set(ikind), basis_set=basis_set_a, &
597 basis_type="RI_AUX")
598
599 first_sgfa => basis_set_a%first_sgf
600 la_max => basis_set_a%lmax
601 la_min => basis_set_a%lmin
602 npgfa => basis_set_a%npgf
603 nseta = basis_set_a%nset
604 nsgfa => basis_set_a%nsgf_set
605 rpgfa => basis_set_a%pgf_radius
606 set_radius_a => basis_set_a%set_radius
607 sphi_a => basis_set_a%sphi
608 zeta => basis_set_a%zet
609
610 ra(:) = pbc(particle_set(iatom)%r, cell)
611
612 force_a(:) = 0.0_dp
613 force_b(:) = 0.0_dp
614 IF (use_virial) THEN
615 my_virial_a = 0.0_dp
616 my_virial_b = 0.0_dp
617 END IF
618
619 DO iset = 1, nseta
620 ncoa = npgfa(iset)*ncoset(la_max(iset))
621 sgfa = first_sgfa(1, iset)
622
623 ALLOCATE (i_tmp2(ncoa, 1))
624 i_tmp2 = 0.0_dp
625 ALLOCATE (i_ab(nsgfa(iset), 1))
626 i_ab = 0.0_dp
627 ALLOCATE (pab(ncoa, 1))
628 pab = 0.0_dp
629
630 skip_shell = .true.
631 DO iorb = 1, nsgfa(iset)
632 IF (iorb + offset == lll) THEN
633 i_ab(iorb, 1) = 1.0_dp
634 skip_shell = .false.
635 END IF
636 END DO
637
638 IF (skip_shell) THEN
639 offset = offset + nsgfa(iset)
640 DEALLOCATE (i_tmp2)
641 DEALLOCATE (i_ab)
642 DEALLOCATE (pab)
643 cycle
644 END IF
645
646 CALL dgemm("N", "N", ncoa, 1, nsgfa(iset), &
647 1.0_dp, sphi_a(1, sgfa), SIZE(sphi_a, 1), &
648 i_ab(1, 1), SIZE(i_ab, 1), &
649 0.0_dp, pab(1, 1), SIZE(pab, 1))
650 DEALLOCATE (i_ab)
651
652 igrid_level = gaussian_gridlevel(pw_env_sub%gridlevel_info, minval(zeta(:, iset)))
653 map_it_here = .false.
654 use_subpatch = .NOT. all(rs_v(igrid_level)%desc%perd == 1)
655
656 IF (map_gaussian_here(rs_v(igrid_level), cell%h_inv, ra, offset, para_env_sub%num_pe, para_env_sub%mepos)) THEN
657 DO ipgf = 1, npgfa(iset)
658 na1 = (ipgf - 1)*ncoset(la_max(iset)) + 1
659 na2 = ipgf*ncoset(la_max(iset))
660 igrid_level = gaussian_gridlevel(pw_env_sub%gridlevel_info, zeta(ipgf, iset))
661
662 radius = exp_radius_very_extended(la_min=la_min(iset), la_max=la_max(iset), &
663 lb_min=0, lb_max=0, ra=ra, rb=ra, rp=ra, &
664 zetp=zeta(ipgf, iset), &
665 eps=dft_control%qs_control%eps_gvg_rspace, &
666 prefactor=1.0_dp, cutoff=1.0_dp)
667
668 CALL integrate_pgf_product(la_max=la_max(iset), zeta=zeta(ipgf, iset)/2.0_dp, la_min=la_min(iset), &
669 lb_max=0, zetb=zeta(ipgf, iset)/2.0_dp, lb_min=0, &
670 ra=ra, rab=(/0.0_dp, 0.0_dp, 0.0_dp/), &
671 rsgrid=rs_v(igrid_level), &
672 hab=i_tmp2, &
673 pab=pab, &
674 o1=na1 - 1, &
675 o2=0, &
676 radius=radius, &
677 calculate_forces=.true., &
678 force_a=force_a, force_b=force_b, &
679 use_virial=use_virial, &
680 my_virial_a=my_virial_a, &
681 my_virial_b=my_virial_b, &
682 use_subpatch=use_subpatch, &
683 subpatch_pattern=0)
684 END DO
685 END IF
686
687 DEALLOCATE (i_tmp2)
688 DEALLOCATE (pab)
689
690 offset = offset + nsgfa(iset)
691
692 END DO
693
694 force(ikind)%rho_elec(:, atom_a) = &
695 force(ikind)%rho_elec(:, atom_a) + force_a(:) + force_b(:)
696 IF (use_virial) THEN
697 h_stress = h_stress + my_virial_a + my_virial_b
698 END IF
699 END DO
700
701 CALL timestop(handle)
702
703 END SUBROUTINE integrate_potential_forces_3c_2c
704
705! **************************************************************************************************
706!> \brief Calculates stress tensor contribution from the operator
707!> \param rho_g_copy ...
708!> \param pot_g ...
709!> \param rho_g ...
710!> \param dvg ...
711!> \param h_stress ...
712!> \param potential_parameter ...
713!> \param para_env_sub ...
714! **************************************************************************************************
715 SUBROUTINE virial_gpw_potential(rho_g_copy, pot_g, rho_g, dvg, h_stress, potential_parameter, para_env_sub)
716
717 TYPE(pw_c1d_gs_type), INTENT(IN) :: rho_g_copy, pot_g
718 TYPE(pw_c1d_gs_type), INTENT(INOUT) :: rho_g
719 TYPE(pw_c1d_gs_type), INTENT(IN) :: dvg(3)
720 REAL(kind=dp), DIMENSION(3, 3), INTENT(INOUT) :: h_stress
721 TYPE(libint_potential_type), INTENT(IN) :: potential_parameter
722 TYPE(mp_para_env_type), INTENT(IN) :: para_env_sub
723
724 CHARACTER(LEN=*), PARAMETER :: routinen = 'virial_gpw_potential'
725
726 INTEGER :: alpha, beta, handle
727 INTEGER, DIMENSION(3) :: comp
728 REAL(kind=dp) :: e_hartree
729
730 ! add the volume contribution
731 CALL timeset(routinen, handle)
732 e_hartree = 0.0_dp
733 e_hartree = pw_integral_ab(rho_g_copy, pot_g)
734
735 DO alpha = 1, 3
736 comp = 0
737 comp(alpha) = 1
738 CALL pw_copy(pot_g, rho_g)
739 CALL pw_derive(rho_g, comp)
740 CALL factor_virial_gpw(rho_g, potential_parameter)
741 h_stress(alpha, alpha) = h_stress(alpha, alpha) - e_hartree/real(para_env_sub%num_pe, dp)
742 DO beta = alpha, 3
743 h_stress(alpha, beta) = h_stress(alpha, beta) &
744 - 2.0_dp*pw_integral_ab(rho_g, dvg(beta))/fourpi/real(para_env_sub%num_pe, dp)
745 h_stress(beta, alpha) = h_stress(alpha, beta)
746 END DO
747 END DO
748
749 CALL timestop(handle)
750 END SUBROUTINE virial_gpw_potential
751
752! **************************************************************************************************
753!> \brief Multiplies a potential in g space with the factor ln(V(g)/Vc(g))' with Vc(g) being the
754!> Fourier-transformed of the Coulomg potential
755!> \param pw ...
756!> \param potential_parameter parameters of potential V(g)
757! **************************************************************************************************
758 SUBROUTINE factor_virial_gpw(pw, potential_parameter)
759 TYPE(pw_c1d_gs_type), INTENT(INOUT) :: pw
760 TYPE(libint_potential_type), INTENT(IN) :: potential_parameter
761
762 SELECT CASE (potential_parameter%potential_type)
763 CASE (do_potential_coulomb)
764 RETURN
765 CASE (do_potential_long)
766 CALL pw_log_deriv_gauss(pw, potential_parameter%omega)
767 CASE (do_potential_short)
768 CALL pw_log_deriv_compl_gauss(pw, potential_parameter%omega)
769 CASE (do_potential_mix_cl)
770 CALL pw_log_deriv_mix_cl(pw, potential_parameter%omega, &
771 potential_parameter%scale_coulomb, potential_parameter%scale_longrange)
772 CASE (do_potential_truncated)
773 CALL pw_log_deriv_trunc(pw, potential_parameter%cutoff_radius)
774 CASE (do_potential_id)
775 CALL pw_zero(pw)
776 CASE DEFAULT
777 cpabort("Unknown potential type")
778 END SELECT
779
780 END SUBROUTINE factor_virial_gpw
781
782! **************************************************************************************************
783!> \brief Integrate potential of RI function with RI function
784!> \param pw_env_sub ...
785!> \param pot_r ...
786!> \param kind_of ...
787!> \param atom_of_kind ...
788!> \param particle_set ...
789!> \param qs_kind_set ...
790!> \param G_PQ_local ...
791!> \param cell ...
792!> \param force ...
793!> \param use_virial ...
794!> \param h_stress ...
795!> \param para_env_sub ...
796!> \param dft_control ...
797! **************************************************************************************************
798 SUBROUTINE integrate_potential(pw_env_sub, pot_r, kind_of, atom_of_kind, particle_set, qs_kind_set, &
799 G_PQ_local, cell, force, use_virial, h_stress, para_env_sub, dft_control)
800
801 TYPE(pw_env_type), INTENT(IN), POINTER :: pw_env_sub
802 TYPE(pw_r3d_rs_type), INTENT(IN) :: pot_r
803 INTEGER, DIMENSION(:), INTENT(IN) :: kind_of, atom_of_kind
804 TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
805 TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
806 REAL(kind=dp), DIMENSION(:), INTENT(IN) :: g_pq_local
807 TYPE(cell_type), INTENT(IN), POINTER :: cell
808 TYPE(qs_force_type), DIMENSION(:), POINTER :: force
809 LOGICAL, INTENT(IN) :: use_virial
810 REAL(kind=dp), DIMENSION(3, 3), INTENT(INOUT) :: h_stress
811 TYPE(mp_para_env_type), INTENT(IN) :: para_env_sub
812 TYPE(dft_control_type), INTENT(IN), POINTER :: dft_control
813
814 CHARACTER(LEN=*), PARAMETER :: routinen = 'integrate_potential'
815
816 INTEGER :: atom_a, handle, iatom, igrid_level, &
817 ikind, ipgf, iset, na1, na2, ncoa, &
818 nseta, offset, sgfa
819 INTEGER, DIMENSION(:), POINTER :: la_max, la_min, npgfa, nsgfa
820 INTEGER, DIMENSION(:, :), POINTER :: first_sgfa
821 LOGICAL :: use_subpatch
822 REAL(kind=dp) :: radius
823 REAL(kind=dp), ALLOCATABLE, DIMENSION(:, :) :: i_ab
824 REAL(kind=dp), DIMENSION(3) :: force_a, force_b, ra
825 REAL(kind=dp), DIMENSION(3, 3) :: my_virial_a, my_virial_b
826 REAL(kind=dp), DIMENSION(:), POINTER :: set_radius_a
827 REAL(kind=dp), DIMENSION(:, :), POINTER :: i_tmp2, pab, rpgfa, sphi_a, zeta
828 TYPE(gto_basis_set_type), POINTER :: basis_set_a
829 TYPE(realspace_grid_desc_p_type), DIMENSION(:), &
830 POINTER :: rs_descs
831 TYPE(realspace_grid_type), DIMENSION(:), POINTER :: rs_v
832
833 CALL timeset(routinen, handle)
834
835 NULLIFY (rs_v)
836 NULLIFY (rs_descs)
837 CALL pw_env_get(pw_env_sub, rs_descs=rs_descs, rs_grids=rs_v)
838 CALL potential_pw2rs(rs_v, pot_r, pw_env_sub)
839
840 offset = 0
841 DO iatom = 1, SIZE(kind_of)
842 ikind = kind_of(iatom)
843 atom_a = atom_of_kind(iatom)
844 CALL get_qs_kind(qs_kind=qs_kind_set(ikind), basis_set=basis_set_a, &
845 basis_type="RI_AUX")
846
847 first_sgfa => basis_set_a%first_sgf
848 la_max => basis_set_a%lmax
849 la_min => basis_set_a%lmin
850 npgfa => basis_set_a%npgf
851 nseta = basis_set_a%nset
852 nsgfa => basis_set_a%nsgf_set
853 rpgfa => basis_set_a%pgf_radius
854 set_radius_a => basis_set_a%set_radius
855 sphi_a => basis_set_a%sphi
856 zeta => basis_set_a%zet
857
858 ra(:) = pbc(particle_set(iatom)%r, cell)
859
860 force_a(:) = 0.0_dp
861 force_b(:) = 0.0_dp
862 IF (use_virial) THEN
863 my_virial_a = 0.0_dp
864 my_virial_b = 0.0_dp
865 END IF
866
867 DO iset = 1, nseta
868 ncoa = npgfa(iset)*ncoset(la_max(iset))
869 sgfa = first_sgfa(1, iset)
870
871 ALLOCATE (i_tmp2(ncoa, 1))
872 i_tmp2 = 0.0_dp
873 ALLOCATE (i_ab(nsgfa(iset), 1))
874 i_ab = 0.0_dp
875 ALLOCATE (pab(ncoa, 1))
876 pab = 0.0_dp
877
878 i_ab(1:nsgfa(iset), 1) = -4.0_dp*g_pq_local(offset + 1:offset + nsgfa(iset))
879
880 CALL dgemm("N", "N", ncoa, 1, nsgfa(iset), &
881 1.0_dp, sphi_a(1, sgfa), SIZE(sphi_a, 1), &
882 i_ab(1, 1), SIZE(i_ab, 1), &
883 0.0_dp, pab(1, 1), SIZE(pab, 1))
884
885 i_ab = 0.0_dp
886
887 igrid_level = gaussian_gridlevel(pw_env_sub%gridlevel_info, minval(zeta(:, iset)))
888 use_subpatch = .NOT. all(rs_v(igrid_level)%desc%perd == 1)
889
890 IF (map_gaussian_here(rs_v(igrid_level), cell%h_inv, ra, offset, para_env_sub%num_pe, para_env_sub%mepos)) THEN
891 DO ipgf = 1, npgfa(iset)
892 na1 = (ipgf - 1)*ncoset(la_max(iset)) + 1
893 na2 = ipgf*ncoset(la_max(iset))
894 igrid_level = gaussian_gridlevel(pw_env_sub%gridlevel_info, zeta(ipgf, iset))
895
896 radius = exp_radius_very_extended(la_min=la_min(iset), la_max=la_max(iset), &
897 lb_min=0, lb_max=0, ra=ra, rb=ra, rp=ra, &
898 zetp=zeta(ipgf, iset), &
899 eps=dft_control%qs_control%eps_gvg_rspace, &
900 prefactor=1.0_dp, cutoff=1.0_dp)
901
902 CALL integrate_pgf_product(la_max=la_max(iset), zeta=zeta(ipgf, iset)/2.0_dp, la_min=la_min(iset), &
903 lb_max=0, zetb=zeta(ipgf, iset)/2.0_dp, lb_min=0, &
904 ra=ra, rab=(/0.0_dp, 0.0_dp, 0.0_dp/), &
905 rsgrid=rs_v(igrid_level), &
906 hab=i_tmp2, &
907 pab=pab, &
908 o1=na1 - 1, &
909 o2=0, &
910 radius=radius, &
911 calculate_forces=.true., &
912 force_a=force_a, force_b=force_b, &
913 use_virial=use_virial, &
914 my_virial_a=my_virial_a, &
915 my_virial_b=my_virial_b, &
916 use_subpatch=use_subpatch, &
917 subpatch_pattern=0)
918
919 END DO
920
921 END IF
922
923 DEALLOCATE (i_tmp2)
924 DEALLOCATE (i_ab)
925 DEALLOCATE (pab)
926
927 offset = offset + nsgfa(iset)
928
929 END DO
930
931 force(ikind)%rho_elec(:, atom_a) = &
932 force(ikind)%rho_elec(:, atom_a) + force_a(:) + force_b
933 IF (use_virial) THEN
934 h_stress = h_stress + my_virial_a + my_virial_b
935 END IF
936 END DO
937
938 CALL timestop(handle)
939
940 END SUBROUTINE
941
942! **************************************************************************************************
943!> \brief Prepares GPW calculation for RI-MP2/RI-RPA
944!> \param qs_env ...
945!> \param dft_control ...
946!> \param e_cutoff_old ...
947!> \param cutoff_old ...
948!> \param relative_cutoff_old ...
949!> \param para_env_sub ...
950!> \param pw_env_sub ...
951!> \param auxbas_pw_pool ...
952!> \param poisson_env ...
953!> \param task_list_sub ...
954!> \param rho_r ...
955!> \param rho_g ...
956!> \param pot_g ...
957!> \param psi_L ...
958!> \param sab_orb_sub ...
959! **************************************************************************************************
960 SUBROUTINE prepare_gpw(qs_env, dft_control, e_cutoff_old, cutoff_old, relative_cutoff_old, para_env_sub, pw_env_sub, &
961 auxbas_pw_pool, poisson_env, task_list_sub, rho_r, rho_g, pot_g, psi_L, sab_orb_sub)
962 TYPE(qs_environment_type), INTENT(IN), POINTER :: qs_env
963 TYPE(dft_control_type), INTENT(IN), POINTER :: dft_control
964 REAL(kind=dp), ALLOCATABLE, DIMENSION(:), &
965 INTENT(OUT) :: e_cutoff_old
966 REAL(kind=dp), INTENT(OUT) :: cutoff_old, relative_cutoff_old
967 TYPE(mp_para_env_type), INTENT(IN), POINTER :: para_env_sub
968 TYPE(pw_env_type), POINTER :: pw_env_sub
969 TYPE(pw_pool_type), INTENT(IN), POINTER :: auxbas_pw_pool
970 TYPE(pw_poisson_type), INTENT(IN), POINTER :: poisson_env
971 TYPE(task_list_type), POINTER :: task_list_sub
972 TYPE(pw_r3d_rs_type), INTENT(OUT) :: rho_r
973 TYPE(pw_c1d_gs_type), INTENT(OUT) :: rho_g, pot_g
974 TYPE(pw_r3d_rs_type), INTENT(OUT) :: psi_l
975 TYPE(neighbor_list_set_p_type), DIMENSION(:), &
976 INTENT(IN), POINTER :: sab_orb_sub
977
978 CHARACTER(LEN=*), PARAMETER :: routinen = 'prepare_gpw'
979
980 INTEGER :: handle, i_multigrid, n_multigrid
981 LOGICAL :: skip_load_balance_distributed
982 REAL(kind=dp) :: progression_factor
983 TYPE(qs_ks_env_type), POINTER :: ks_env
984
985 CALL timeset(routinen, handle)
986
987 CALL get_qs_env(qs_env, dft_control=dft_control, ks_env=ks_env)
988
989 ! hack hack hack XXXXXXXXXXXXXXX rebuilds the pw_en with the new cutoffs
990 progression_factor = dft_control%qs_control%progression_factor
991 n_multigrid = SIZE(dft_control%qs_control%e_cutoff)
992 ALLOCATE (e_cutoff_old(n_multigrid))
993 e_cutoff_old(:) = dft_control%qs_control%e_cutoff
994 cutoff_old = dft_control%qs_control%cutoff
995
996 dft_control%qs_control%cutoff = qs_env%mp2_env%mp2_gpw%cutoff*0.5_dp
997 dft_control%qs_control%e_cutoff(1) = dft_control%qs_control%cutoff
998 DO i_multigrid = 2, n_multigrid
999 dft_control%qs_control%e_cutoff(i_multigrid) = dft_control%qs_control%e_cutoff(i_multigrid - 1) &
1000 /progression_factor
1001 END DO
1002
1003 relative_cutoff_old = dft_control%qs_control%relative_cutoff
1004 dft_control%qs_control%relative_cutoff = qs_env%mp2_env%mp2_gpw%relative_cutoff*0.5_dp
1005
1006 ! a pw_env
1007 NULLIFY (pw_env_sub)
1008 CALL pw_env_create(pw_env_sub)
1009 CALL pw_env_rebuild(pw_env_sub, qs_env, para_env_sub)
1010
1011 CALL pw_env_get(pw_env_sub, auxbas_pw_pool=auxbas_pw_pool, &
1012 poisson_env=poisson_env)
1013 ! hack hack hack XXXXXXXXXXXXXXX
1014
1015 ! now we need a task list, hard code skip_load_balance_distributed
1016 NULLIFY (task_list_sub)
1017 skip_load_balance_distributed = dft_control%qs_control%skip_load_balance_distributed
1018 CALL allocate_task_list(task_list_sub)
1019 CALL generate_qs_task_list(ks_env, task_list_sub, &
1020 reorder_rs_grid_ranks=.true., soft_valid=.false., &
1021 skip_load_balance_distributed=skip_load_balance_distributed, &
1022 pw_env_external=pw_env_sub, sab_orb_external=sab_orb_sub)
1023
1024 ! get some of the grids ready
1025 CALL auxbas_pw_pool%create_pw(rho_r)
1026 CALL auxbas_pw_pool%create_pw(rho_g)
1027 CALL auxbas_pw_pool%create_pw(pot_g)
1028 CALL auxbas_pw_pool%create_pw(psi_l)
1029
1030 ! run the FFT once, to set up buffers and to take into account the memory
1031 CALL pw_zero(rho_r)
1032 CALL pw_transfer(rho_r, rho_g)
1033
1034 CALL timestop(handle)
1035
1036 END SUBROUTINE prepare_gpw
1037
1038! **************************************************************************************************
1039!> \brief Cleanup GPW integration for RI-MP2/RI-RPA
1040!> \param qs_env ...
1041!> \param e_cutoff_old ...
1042!> \param cutoff_old ...
1043!> \param relative_cutoff_old ...
1044!> \param para_env_sub ...
1045!> \param pw_env_sub ...
1046!> \param task_list_sub ...
1047!> \param auxbas_pw_pool ...
1048!> \param rho_r ...
1049!> \param rho_g ...
1050!> \param pot_g ...
1051!> \param psi_L ...
1052! **************************************************************************************************
1053 SUBROUTINE cleanup_gpw(qs_env, e_cutoff_old, cutoff_old, relative_cutoff_old, para_env_sub, pw_env_sub, &
1054 task_list_sub, auxbas_pw_pool, rho_r, rho_g, pot_g, psi_L)
1055 TYPE(qs_environment_type), INTENT(IN), POINTER :: qs_env
1056 REAL(kind=dp), ALLOCATABLE, DIMENSION(:), &
1057 INTENT(IN) :: e_cutoff_old
1058 REAL(kind=dp), INTENT(IN) :: cutoff_old, relative_cutoff_old
1059 TYPE(mp_para_env_type), INTENT(IN) :: para_env_sub
1060 TYPE(pw_env_type), POINTER :: pw_env_sub
1061 TYPE(task_list_type), POINTER :: task_list_sub
1062 TYPE(pw_pool_type), INTENT(IN), POINTER :: auxbas_pw_pool
1063 TYPE(pw_r3d_rs_type), INTENT(INOUT) :: rho_r
1064 TYPE(pw_c1d_gs_type), INTENT(INOUT) :: rho_g, pot_g
1065 TYPE(pw_r3d_rs_type), INTENT(INOUT) :: psi_l
1066
1067 CHARACTER(LEN=*), PARAMETER :: routinen = 'cleanup_gpw'
1068
1069 INTEGER :: handle
1070 TYPE(dft_control_type), POINTER :: dft_control
1071
1072 CALL timeset(routinen, handle)
1073
1074 ! and now free the whole lot
1075 CALL auxbas_pw_pool%give_back_pw(rho_r)
1076 CALL auxbas_pw_pool%give_back_pw(rho_g)
1077 CALL auxbas_pw_pool%give_back_pw(pot_g)
1078 CALL auxbas_pw_pool%give_back_pw(psi_l)
1079
1080 CALL deallocate_task_list(task_list_sub)
1081 CALL pw_env_release(pw_env_sub, para_env=para_env_sub)
1082
1083 CALL get_qs_env(qs_env, dft_control=dft_control)
1084
1085 ! restore the initial value of the cutoff
1086 dft_control%qs_control%e_cutoff = e_cutoff_old
1087 dft_control%qs_control%cutoff = cutoff_old
1088 dft_control%qs_control%relative_cutoff = relative_cutoff_old
1089
1090 CALL timestop(handle)
1091
1092 END SUBROUTINE cleanup_gpw
1093
1094! **************************************************************************************************
1095!> \brief Calculates potential from a given density in g-space
1096!> \param pot_r on output: potential in r space
1097!> \param rho_g on input: rho in g space
1098!> \param poisson_env ...
1099!> \param pot_g on output: potential in g space
1100!> \param potential_parameter Potential parameters, if not provided, assume Coulomb potential
1101!> \param dvg in output: first derivatives of the corresponding Coulomb potential
1102!> \param no_transfer whether NOT to transform potential from g-space to r-space (default: do it)
1103! **************************************************************************************************
1104 SUBROUTINE calc_potential_gpw(pot_r, rho_g, poisson_env, pot_g, potential_parameter, dvg, no_transfer)
1105 TYPE(pw_r3d_rs_type), INTENT(INOUT) :: pot_r
1106 TYPE(pw_c1d_gs_type), INTENT(IN) :: rho_g
1107 TYPE(pw_poisson_type), INTENT(IN), POINTER :: poisson_env
1108 TYPE(pw_c1d_gs_type), INTENT(INOUT) :: pot_g
1109 TYPE(libint_potential_type), INTENT(IN), OPTIONAL :: potential_parameter
1110 TYPE(pw_c1d_gs_type), DIMENSION(3), &
1111 INTENT(INOUT), OPTIONAL :: dvg
1112 LOGICAL, INTENT(IN), OPTIONAL :: no_transfer
1113
1114 CHARACTER(LEN=*), PARAMETER :: routinen = 'calc_potential_gpw'
1115
1116 INTEGER :: comp(3), handle, idir, my_potential_type
1117 LOGICAL :: my_transfer
1118
1119 CALL timeset(routinen, handle)
1120
1121 my_potential_type = do_potential_coulomb
1122 IF (PRESENT(potential_parameter)) THEN
1123 my_potential_type = potential_parameter%potential_type
1124 END IF
1125
1126 my_transfer = .true.
1127 IF (PRESENT(no_transfer)) my_transfer = .NOT. no_transfer
1128
1129 ! in case we do Coulomb metric for RI, we need the Coulomb operator, but for RI with the
1130 ! overlap metric, we do not need the Coulomb operator
1131 IF (my_potential_type /= do_potential_id) THEN
1132 IF (PRESENT(dvg)) THEN
1133 CALL pw_poisson_solve(poisson_env, rho_g, vhartree=pot_g, dvhartree=dvg)
1134 ELSE
1135 CALL pw_poisson_solve(poisson_env, rho_g, vhartree=pot_g)
1136 END IF
1137 IF (my_potential_type == do_potential_long) CALL pw_gauss_damp(pot_g, potential_parameter%omega)
1138 IF (my_potential_type == do_potential_short) CALL pw_compl_gauss_damp(pot_g, potential_parameter%omega)
1139 IF (my_potential_type == do_potential_truncated) CALL pw_truncated(pot_g, potential_parameter%cutoff_radius)
1140 IF (my_potential_type == do_potential_mix_cl) CALL pw_gauss_damp_mix(pot_g, potential_parameter%omega, &
1141 potential_parameter%scale_coulomb, &
1142 potential_parameter%scale_longrange)
1143 IF (my_transfer) CALL pw_transfer(pot_g, pot_r)
1144 ELSE
1145 ! If we use an overlap metric, make sure to use the correct potential=density on output
1146 CALL pw_copy(rho_g, pot_g)
1147 IF (PRESENT(dvg)) THEN
1148 DO idir = 1, 3
1149 CALL pw_copy(pot_g, dvg(idir))
1150 comp = 0
1151 comp(idir) = 1
1152 CALL pw_derive(dvg(idir), comp)
1153 END DO
1154 END IF
1155 IF (my_transfer) CALL pw_transfer(rho_g, pot_r)
1156 END IF
1157
1158 IF (my_transfer) CALL pw_scale(pot_r, pot_r%pw_grid%dvol)
1159 CALL timestop(handle)
1160
1161 END SUBROUTINE calc_potential_gpw
1162
1163END MODULE mp2_eri_gpw
dgemm
static void dgemm(const char transa, const char transb, const int m, const int n, const int k, const double alpha, const double *a, const int lda, const double *b, const int ldb, const double beta, double *c, const int ldc)
Convenient wrapper to hide Fortran nature of dgemm_, swapping a and b.
Definition grid_cpu_task_list.c:206
cell_types::pbc
Definition cell_types.F:92
pw_methods::pw_copy
Definition pw_methods.F:145
pw_methods::pw_integral_ab
Definition pw_methods.F:221
pw_methods::pw_scale
Definition pw_methods.F:93
pw_methods::pw_transfer
Definition pw_methods.F:303
pw_methods::pw_zero
Definition pw_methods.F:82
pw_poisson_methods::pw_poisson_solve
Definition pw_poisson_methods.F:78
ao_util
All kind of helpful little routines.
Definition ao_util.F:14
ao_util::exp_radius_very_extended
real(kind=dp) function, public exp_radius_very_extended(la_min, la_max, lb_min, lb_max, pab, o1, o2, ra, rb, rp, zetp, eps, prefactor, cutoff, epsabs)
computes the radius of the Gaussian outside of which it is smaller than eps
Definition ao_util.F:209
atomic_kind_types
Define the atomic kind types and their sub types.
Definition atomic_kind_types.F:23
basis_set_types
Definition basis_set_types.F:15
cell_types
Handles all functions related to the CELL.
Definition cell_types.F:15
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_set
subroutine, public dbcsr_set(matrix, alpha)
...
Definition cp_dbcsr_api.F:1181
gaussian_gridlevels
Definition gaussian_gridlevels.F:13
gaussian_gridlevels::gaussian_gridlevel
integer function, public gaussian_gridlevel(gridlevel_info, exponent)
...
Definition gaussian_gridlevels.F:148
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_mix_cl
integer, parameter, public do_potential_mix_cl
Definition input_constants.F:807
input_constants::do_potential_truncated
integer, parameter, public do_potential_truncated
Definition input_constants.F:807
input_constants::do_potential_id
integer, parameter, public do_potential_id
Definition input_constants.F:807
input_constants::do_potential_coulomb
integer, parameter, public do_potential_coulomb
Definition input_constants.F:807
input_constants::do_potential_short
integer, parameter, public do_potential_short
Definition input_constants.F:807
input_constants::do_potential_long
integer, parameter, public do_potential_long
Definition input_constants.F:807
kinds
Defines the basic variable types.
Definition kinds.F:23
kinds::dp
integer, parameter, public dp
Definition kinds.F:34
libint_2c_3c
2- and 3-center electron repulsion integral routines based on libint2 Currently available operators: ...
Definition libint_2c_3c.F:14
mathconstants
Definition of mathematical constants and functions.
Definition mathconstants.F:16
mathconstants::fourpi
real(kind=dp), parameter, public fourpi
Definition mathconstants.F:113
message_passing
Interface to the message passing library MPI.
Definition message_passing.F:23
mp2_eri_gpw
Routines to calculate 2c- and 3c-integrals for RI with GPW.
Definition mp2_eri_gpw.F:13
mp2_eri_gpw::integrate_potential_forces_3c_2c
subroutine, public integrate_potential_forces_3c_2c(matrix_p_munu, rho_r, rho_g, task_list_sub, pw_env_sub, potential_parameter, ks_env, poisson_env, pot_g, use_virial, rho_g_copy, dvg, h_stress, para_env_sub, kind_of, atom_of_kind, qs_kind_set, particle_set, cell, lll, force, dft_control)
Integrates potential of two Gaussians to a potential.
Definition mp2_eri_gpw.F:522
mp2_eri_gpw::mp2_eri_2c_integrate_gpw
subroutine, public mp2_eri_2c_integrate_gpw(qs_env, para_env_sub, my_group_l_start, my_group_l_end, natom, potential_parameter, sab_orb_sub, l_local_col, kind_of)
Integrates the potential of an RI function.
Definition mp2_eri_gpw.F:167
mp2_eri_gpw::prepare_gpw
subroutine, public prepare_gpw(qs_env, dft_control, e_cutoff_old, cutoff_old, relative_cutoff_old, para_env_sub, pw_env_sub, auxbas_pw_pool, poisson_env, task_list_sub, rho_r, rho_g, pot_g, psi_l, sab_orb_sub)
Prepares GPW calculation for RI-MP2/RI-RPA.
Definition mp2_eri_gpw.F:962
mp2_eri_gpw::integrate_potential_forces_2c
subroutine, public integrate_potential_forces_2c(rho_r, lll, rho_g, atomic_kind_set, qs_kind_set, particle_set, cell, pw_env_sub, poisson_env, pot_g, potential_parameter, use_virial, rho_g_copy, dvg, kind_of, atom_of_kind, g_pq_local, force, h_stress, para_env_sub, dft_control, psi_l, factor)
Integrates the potential of a RI function obtaining the forces and stress tensor.
Definition mp2_eri_gpw.F:379
mp2_eri_gpw::virial_gpw_potential
subroutine, public virial_gpw_potential(rho_g_copy, pot_g, rho_g, dvg, h_stress, potential_parameter, para_env_sub)
Calculates stress tensor contribution from the operator.
Definition mp2_eri_gpw.F:716
mp2_eri_gpw::mp2_eri_3c_integrate_gpw
subroutine, public mp2_eri_3c_integrate_gpw(psi_l, rho_g, atomic_kind_set, qs_kind_set, cell, dft_control, particle_set, pw_env_sub, external_vector, poisson_env, rho_r, pot_g, potential_parameter, mat_munu, qs_env, task_list_sub)
...
Definition mp2_eri_gpw.F:109
mp2_eri_gpw::calc_potential_gpw
subroutine, public calc_potential_gpw(pot_r, rho_g, poisson_env, pot_g, potential_parameter, dvg, no_transfer)
Calculates potential from a given density in g-space.
Definition mp2_eri_gpw.F:1105
mp2_eri_gpw::integrate_potential_forces_3c_1c
subroutine, public integrate_potential_forces_3c_1c(mat_munu, rho_r, matrix_p_munu, qs_env, pw_env_sub, task_list_sub)
Takes the precomputed potential of an RI wave-function and determines matrix element and gradients wi...
Definition mp2_eri_gpw.F:467
mp2_eri_gpw::cleanup_gpw
subroutine, public cleanup_gpw(qs_env, e_cutoff_old, cutoff_old, relative_cutoff_old, para_env_sub, pw_env_sub, task_list_sub, auxbas_pw_pool, rho_r, rho_g, pot_g, psi_l)
Cleanup GPW integration for RI-MP2/RI-RPA.
Definition mp2_eri_gpw.F:1055
orbital_pointers
Provides Cartesian and spherical orbital pointers and indices.
Definition orbital_pointers.F:15
orbital_pointers::ncoset
integer, dimension(:), allocatable, public ncoset
Definition orbital_pointers.F:42
particle_types
Define the data structure for the particle information.
Definition particle_types.F:19
pw_env_methods
methods of pw_env that have dependence on qs_env
Definition pw_env_methods.F:17
pw_env_methods::pw_env_rebuild
subroutine, public pw_env_rebuild(pw_env, qs_env, external_para_env)
rebuilds the pw_env data (necessary if cell or cutoffs change)
Definition pw_env_methods.F:162
pw_env_methods::pw_env_create
subroutine, public pw_env_create(pw_env)
creates a pw_env, if qs_env is given calls pw_env_rebuild
Definition pw_env_methods.F:131
pw_env_types
container for various plainwaves related things
Definition pw_env_types.F:14
pw_env_types::pw_env_release
subroutine, public pw_env_release(pw_env, para_env)
releases the given pw_env (see doc/ReferenceCounting.html)
Definition pw_env_types.F:176
pw_env_types::pw_env_get
subroutine, public pw_env_get(pw_env, pw_pools, cube_info, gridlevel_info, auxbas_pw_pool, auxbas_grid, auxbas_rs_desc, auxbas_rs_grid, rs_descs, rs_grids, xc_pw_pool, vdw_pw_pool, poisson_env, interp_section)
returns the various attributes of the pw env
Definition pw_env_types.F:113
pw_methods
Definition pw_methods.F:25
pw_methods::pw_log_deriv_trunc
subroutine, public pw_log_deriv_trunc(pw, rcutoff)
Multiply all data points with the logarithmic derivative of the complementary cosine This function is...
Definition pw_methods.F:10214
pw_methods::pw_gauss_damp
subroutine, public pw_gauss_damp(pw, omega)
Multiply all data points with a Gaussian damping factor Needed for longrange Coulomb potential V(\vec...
Definition pw_methods.F:9942
pw_methods::pw_log_deriv_compl_gauss
subroutine, public pw_log_deriv_compl_gauss(pw, omega)
Multiply all data points with the logarithmic derivative of the complementary Gaussian damping factor...
Definition pw_methods.F:10054
pw_methods::pw_log_deriv_gauss
subroutine, public pw_log_deriv_gauss(pw, omega)
Multiply all data points with the logarithmic derivative of a Gaussian.
Definition pw_methods.F:9976
pw_methods::pw_gauss_damp_mix
subroutine, public pw_gauss_damp_mix(pw, omega, scale_coul, scale_long)
Multiply all data points with a Gaussian damping factor and mixes it with the original function Neede...
Definition pw_methods.F:10102
pw_methods::pw_truncated
subroutine, public pw_truncated(pw, rcutoff)
Multiply all data points with a complementary cosine Needed for truncated Coulomb potential V(\vec r)...
Definition pw_methods.F:10178
pw_methods::pw_derive
subroutine, public pw_derive(pw, n)
Calculate the derivative of a plane wave vector.
Definition pw_methods.F:10256
pw_methods::pw_compl_gauss_damp
subroutine, public pw_compl_gauss_damp(pw, omega)
Multiply all data points with a Gaussian damping factor Needed for longrange Coulomb potential V(\vec...
Definition pw_methods.F:10015
pw_methods::pw_log_deriv_mix_cl
subroutine, public pw_log_deriv_mix_cl(pw, omega, scale_coul, scale_long)
Multiply all data points with the logarithmic derivative of the mixed longrange/Coulomb potential Nee...
Definition pw_methods.F:10137
pw_poisson_methods
Definition pw_poisson_methods.F:13
pw_poisson_types
functions related to the poisson solver on regular grids
Definition pw_poisson_types.F:22
pw_pool_types
Manages a pool of grids (to be used for example as tmp objects), but can also be used to instantiate ...
Definition pw_pool_types.F:24
pw_types
Definition pw_types.F:24
qs_collocate_density
Calculate the plane wave density by collocating the primitive Gaussian functions (pgf).
Definition qs_collocate_density.F:38
qs_collocate_density::calculate_rho_elec
subroutine, public calculate_rho_elec(matrix_p, matrix_p_kp, rho, rho_gspace, total_rho, ks_env, soft_valid, compute_tau, compute_grad, basis_type, der_type, idir, task_list_external, pw_env_external)
computes the density corresponding to a given density matrix on the grid
Definition qs_collocate_density.F:1711
qs_collocate_density::collocate_function
subroutine, public collocate_function(vector, rho, rho_gspace, atomic_kind_set, qs_kind_set, cell, particle_set, pw_env, eps_rho_rspace, basis_type)
maps a given function on the grid
Definition qs_collocate_density.F:2916
qs_collocate_density::collocate_single_gaussian
subroutine, public collocate_single_gaussian(rho, rho_gspace, atomic_kind_set, qs_kind_set, cell, dft_control, particle_set, pw_env, required_function, basis_type)
maps a single gaussian on the grid
Definition qs_collocate_density.F:2671
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_force_types
Definition qs_force_types.F:13
qs_integrate_potential
Integrate single or product functions over a potential on a RS grid.
Definition qs_integrate_potential.F:22
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
qs_ks_types
Definition qs_ks_types.F:15
qs_neighbor_list_types
Define the neighbor list data types and the corresponding functionality.
Definition qs_neighbor_list_types.F:17
realspace_grid_types
Definition realspace_grid_types.F:18
realspace_grid_types::map_gaussian_here
pure logical function, public map_gaussian_here(rs_grid, h_inv, ra, offset, group_size, my_pos)
...
Definition realspace_grid_types.F:2144
rs_pw_interface
Transfers densities from PW to RS grids and potentials from PW to RS.
Definition rs_pw_interface.F:14
rs_pw_interface::potential_pw2rs
subroutine, public potential_pw2rs(rs_v, v_rspace, pw_env)
transfers a potential from a pw_grid to a vector of realspace multigrids
Definition rs_pw_interface.F:152
task_list_methods
generate the tasks lists used by collocate and integrate routines
Definition task_list_methods.F:14
task_list_methods::generate_qs_task_list
subroutine, public generate_qs_task_list(ks_env, task_list, reorder_rs_grid_ranks, skip_load_balance_distributed, soft_valid, basis_type, pw_env_external, sab_orb_external)
...
Definition task_list_methods.F:119
task_list_types
types for task lists
Definition task_list_types.F:14
task_list_types::deallocate_task_list
subroutine, public deallocate_task_list(task_list)
deallocates the components and the object itself
Definition task_list_types.F:145
task_list_types::allocate_task_list
subroutine, public allocate_task_list(task_list)
allocates and initialised the components of the task_list_type
Definition task_list_types.F:97
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_control_types::dft_control_type
Definition cp_control_types.F:570
cp_dbcsr_api::dbcsr_p_type
Definition cp_dbcsr_api.F:170
libint_2c_3c::libint_potential_type
Definition libint_2c_3c.F:66
message_passing::mp_para_env_type
stores all the informations relevant to an mpi environment
Definition message_passing.F:763
particle_types::particle_type
Definition particle_types.F:35
pw_env_types::pw_env_type
contained for different pw related things
Definition pw_env_types.F:70
pw_poisson_types::pw_poisson_type
environment for the poisson solver
Definition pw_poisson_types.F:122
pw_pool_types::pw_pool_type
Manages a pool of grids (to be used for example as tmp objects), but can also be used to instantiate ...
Definition pw_pool_types.F:83
pw_types::pw_c1d_gs_type
Definition pw_types.F:127
pw_types::pw_r3d_rs_type
Definition pw_types.F:62
qs_environment_types::qs_environment_type
Definition qs_environment_types.F:217
qs_force_types::qs_force_type
Definition qs_force_types.F:28
qs_kind_types::qs_kind_type
Provides all information about a quickstep kind.
Definition qs_kind_types.F:171
qs_ks_types::qs_ks_env_type
calculation environment to calculate the ks matrix, holds all the needed vars. assumes that the core ...
Definition qs_ks_types.F:136
qs_neighbor_list_types::neighbor_list_set_p_type
Definition qs_neighbor_list_types.F:67
realspace_grid_types::realspace_grid_desc_p_type
Definition realspace_grid_types.F:158
realspace_grid_types::realspace_grid_type
Definition realspace_grid_types.F:136
task_list_types::task_list_type
Definition task_list_types.F:58