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mp2_eri_gpw.F
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1!--------------------------------------------------------------------------------------------------!
2! CP2K: A general program to perform molecular dynamics simulations !
3! Copyright 2000-2024 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_fm_types, ONLY: cp_fm_type
21 USE dbcsr_api, ONLY: dbcsr_p_type,&
22 dbcsr_set
23 USE gaussian_gridlevels, ONLY: gaussian_gridlevel
24 USE input_constants, ONLY: do_potential_coulomb,&
25 do_potential_id,&
26 do_potential_long,&
27 do_potential_mix_cl,&
28 do_potential_short,&
29 do_potential_truncated
30 USE kinds, ONLY: dp
31 USE libint_2c_3c, ONLY: libint_potential_type
32 USE mathconstants, ONLY: fourpi
33 USE message_passing, ONLY: mp_para_env_type
34 USE orbital_pointers, ONLY: ncoset
35 USE particle_types, ONLY: particle_type
36 USE pw_env_methods, ONLY: pw_env_create,&
37 pw_env_rebuild
38 USE pw_env_types, ONLY: pw_env_get,&
39 pw_env_release,&
40 pw_env_type
41 USE pw_methods, ONLY: &
42 pw_compl_gauss_damp, pw_copy, pw_derive, pw_gauss_damp, pw_gauss_damp_mix, pw_integral_ab, &
43 pw_log_deriv_compl_gauss, pw_log_deriv_gauss, pw_log_deriv_mix_cl, pw_log_deriv_trunc, &
44 pw_scale, pw_transfer, pw_truncated, pw_zero
45 USE pw_poisson_methods, ONLY: pw_poisson_solve
46 USE pw_poisson_types, ONLY: pw_poisson_type
47 USE pw_pool_types, ONLY: pw_pool_type
48 USE pw_types, ONLY: pw_c1d_gs_type,&
49 pw_r3d_rs_type
50 USE qs_collocate_density, ONLY: calculate_rho_elec,&
51 calculate_wavefunction,&
52 collocate_single_gaussian
53 USE qs_environment_types, ONLY: get_qs_env,&
54 qs_environment_type
55 USE qs_force_types, ONLY: qs_force_type
56 USE qs_integrate_potential, ONLY: integrate_pgf_product,&
57 integrate_v_rspace
58 USE qs_kind_types, ONLY: get_qs_kind,&
59 get_qs_kind_set,&
60 qs_kind_type
61 USE qs_ks_types, ONLY: qs_ks_env_type
62 USE qs_neighbor_list_types, ONLY: neighbor_list_set_p_type
63 USE realspace_grid_types, ONLY: map_gaussian_here,&
64 realspace_grid_desc_p_type,&
65 realspace_grid_type
66 USE rs_pw_interface, ONLY: potential_pw2rs
67 USE task_list_methods, ONLY: generate_qs_task_list
68 USE task_list_types, ONLY: allocate_task_list,&
69 deallocate_task_list,&
70 task_list_type
71
72!$ USE OMP_LIB, ONLY: omp_get_max_threads, omp_get_thread_num
73#include "./base/base_uses.f90"
74
75 IMPLICIT NONE
76
77 PRIVATE
78
79 CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'mp2_eri_gpw'
80
81 PUBLIC :: mp2_eri_2c_integrate_gpw, mp2_eri_3c_integrate_gpw, calc_potential_gpw, cleanup_gpw, prepare_gpw, &
82 integrate_potential_forces_2c, integrate_potential_forces_3c_1c, integrate_potential_forces_3c_2c, &
83 virial_gpw_potential
84
85CONTAINS
86
87! **************************************************************************************************
88!> \brief ...
89!> \param mo_coeff ...
90!> \param psi_L ...
91!> \param rho_g ...
92!> \param atomic_kind_set ...
93!> \param qs_kind_set ...
94!> \param cell ...
95!> \param dft_control ...
96!> \param particle_set ...
97!> \param pw_env_sub ...
98!> \param external_vector ...
99!> \param poisson_env ...
100!> \param rho_r ...
101!> \param pot_g ...
102!> \param potential_parameter ...
103!> \param mat_munu ...
104!> \param qs_env ...
105!> \param task_list_sub ...
106! **************************************************************************************************
107 SUBROUTINE mp2_eri_3c_integrate_gpw(mo_coeff, psi_L, rho_g, atomic_kind_set, qs_kind_set, cell, dft_control, particle_set, &
108 pw_env_sub, external_vector, poisson_env, rho_r, pot_g, &
109 potential_parameter, mat_munu, qs_env, task_list_sub)
110
111 TYPE(cp_fm_type), INTENT(IN) :: mo_coeff
112 TYPE(pw_r3d_rs_type), INTENT(INOUT) :: psi_l
113 TYPE(pw_c1d_gs_type), INTENT(INOUT) :: rho_g
114 TYPE(atomic_kind_type), DIMENSION(:), INTENT(IN), &
115 POINTER :: atomic_kind_set
116 TYPE(qs_kind_type), DIMENSION(:), INTENT(IN), &
117 POINTER :: qs_kind_set
118 TYPE(cell_type), INTENT(IN), POINTER :: cell
119 TYPE(dft_control_type), INTENT(IN), POINTER :: dft_control
120 TYPE(particle_type), DIMENSION(:), INTENT(IN), &
121 POINTER :: particle_set
122 TYPE(pw_env_type), INTENT(IN), POINTER :: pw_env_sub
123 REAL(kind=dp), DIMENSION(:), INTENT(IN) :: external_vector
124 TYPE(pw_poisson_type), INTENT(IN), POINTER :: poisson_env
125 TYPE(pw_r3d_rs_type), INTENT(INOUT) :: rho_r
126 TYPE(pw_c1d_gs_type), INTENT(INOUT) :: pot_g
127 TYPE(libint_potential_type), INTENT(IN) :: potential_parameter
128 TYPE(dbcsr_p_type), INTENT(INOUT) :: mat_munu
129 TYPE(qs_environment_type), INTENT(IN), POINTER :: qs_env
130 TYPE(task_list_type), INTENT(IN), POINTER :: task_list_sub
131
132 CHARACTER(LEN=*), PARAMETER :: routinen = 'mp2_eri_3c_integrate_gpw'
133
134 INTEGER :: handle
135
136 CALL timeset(routinen, handle)
137
138 ! pseudo psi_L
139 CALL calculate_wavefunction(mo_coeff, 1, psi_l, rho_g, atomic_kind_set, &
140 qs_kind_set, cell, dft_control, particle_set, pw_env_sub, &
141 basis_type="RI_AUX", &
142 external_vector=external_vector)
143
144 CALL calc_potential_gpw(rho_r, rho_g, poisson_env, pot_g, potential_parameter)
145
146 ! and finally (K|mu nu)
147 CALL dbcsr_set(mat_munu%matrix, 0.0_dp)
148 CALL integrate_v_rspace(rho_r, hmat=mat_munu, qs_env=qs_env, &
149 calculate_forces=.false., compute_tau=.false., gapw=.false., &
150 pw_env_external=pw_env_sub, task_list_external=task_list_sub)
151
152 CALL timestop(handle)
153
154 END SUBROUTINE mp2_eri_3c_integrate_gpw
155
156! **************************************************************************************************
157!> \brief Integrates the potential of an RI function
158!> \param qs_env ...
159!> \param para_env_sub ...
160!> \param my_group_L_start ...
161!> \param my_group_L_end ...
162!> \param natom ...
163!> \param potential_parameter ...
164!> \param sab_orb_sub ...
165!> \param L_local_col ...
166!> \param kind_of ...
167! **************************************************************************************************
168 SUBROUTINE mp2_eri_2c_integrate_gpw(qs_env, para_env_sub, my_group_L_start, my_group_L_end, &
169 natom, potential_parameter, sab_orb_sub, L_local_col, kind_of)
170
171 TYPE(qs_environment_type), INTENT(IN), POINTER :: qs_env
172 TYPE(mp_para_env_type), INTENT(IN), POINTER :: para_env_sub
173 INTEGER, INTENT(IN) :: my_group_l_start, my_group_l_end, natom
174 TYPE(libint_potential_type), INTENT(IN) :: potential_parameter
175 TYPE(neighbor_list_set_p_type), DIMENSION(:), &
176 INTENT(IN), POINTER :: sab_orb_sub
177 REAL(kind=dp), DIMENSION(:, :), INTENT(OUT) :: l_local_col
178 INTEGER, DIMENSION(:), INTENT(IN) :: kind_of
179
180 CHARACTER(LEN=*), PARAMETER :: routinen = 'mp2_eri_2c_integrate_gpw'
181
182 INTEGER :: dir, handle, handle2, i_counter, iatom, igrid_level, ikind, ipgf, iset, lb(3), &
183 lll, location(3), max_nseta, na1, na2, ncoa, nseta, offset, sgfa, tp(3), ub(3)
184 INTEGER, ALLOCATABLE, DIMENSION(:, :) :: offset_2d
185 INTEGER, DIMENSION(:), POINTER :: la_max, la_min, npgfa, nsgfa
186 INTEGER, DIMENSION(:, :), POINTER :: first_sgfa
187 LOGICAL :: map_it_here, use_subpatch
188 REAL(kind=dp) :: cutoff_old, radius, relative_cutoff_old
189 REAL(kind=dp), ALLOCATABLE, DIMENSION(:) :: e_cutoff_old
190 REAL(kind=dp), ALLOCATABLE, DIMENSION(:, :) :: i_ab
191 REAL(kind=dp), DIMENSION(3) :: ra
192 REAL(kind=dp), DIMENSION(:), POINTER :: set_radius_a
193 REAL(kind=dp), DIMENSION(:, :), POINTER :: i_tmp2, rpgfa, sphi_a, zeta
194 TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
195 TYPE(cell_type), POINTER :: cell
196 TYPE(dft_control_type), POINTER :: dft_control
197 TYPE(gto_basis_set_type), POINTER :: basis_set_a
198 TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
199 TYPE(pw_c1d_gs_type) :: pot_g, rho_g
200 TYPE(pw_env_type), POINTER :: pw_env_sub
201 TYPE(pw_poisson_type), POINTER :: poisson_env
202 TYPE(pw_pool_type), POINTER :: auxbas_pw_pool
203 TYPE(pw_r3d_rs_type) :: psi_l, rho_r
204 TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
205 TYPE(realspace_grid_desc_p_type), DIMENSION(:), &
206 POINTER :: rs_descs
207 TYPE(realspace_grid_type), DIMENSION(:), POINTER :: rs_v
208 TYPE(task_list_type), POINTER :: task_list_sub
209
210 CALL timeset(routinen, handle)
211
212 CALL prepare_gpw(qs_env, dft_control, e_cutoff_old, cutoff_old, relative_cutoff_old, para_env_sub, pw_env_sub, &
213 auxbas_pw_pool, poisson_env, task_list_sub, rho_r, rho_g, pot_g, psi_l, sab_orb_sub)
214
215 CALL get_qs_env(qs_env, cell=cell, qs_kind_set=qs_kind_set, atomic_kind_set=atomic_kind_set, particle_set=particle_set)
216
217 l_local_col = 0.0_dp
218
219 i_counter = 0
220 DO lll = my_group_l_start, my_group_l_end
221 i_counter = i_counter + 1
222
223 ! pseudo psi_L
224 CALL collocate_single_gaussian(psi_l, rho_g, atomic_kind_set, &
225 qs_kind_set, cell, dft_control, particle_set, pw_env_sub, &
226 required_function=lll, basis_type="RI_AUX")
227
228 CALL timeset(routinen//"_pot_lm", handle2)
229
230 CALL calc_potential_gpw(rho_r, rho_g, poisson_env, pot_g, potential_parameter)
231
232 NULLIFY (rs_v)
233 NULLIFY (rs_descs)
234 CALL pw_env_get(pw_env_sub, rs_descs=rs_descs, rs_grids=rs_v)
235 CALL potential_pw2rs(rs_v, rho_r, pw_env_sub)
236
237 CALL timestop(handle2)
238
239 offset = 0
240 ! Prepare offset ahead of OMP parallel loop
241 CALL get_qs_kind_set(qs_kind_set=qs_kind_set, maxnset=max_nseta, basis_type="RI_AUX")
242 ALLOCATE (offset_2d(max_nseta, natom))
243
244 DO iatom = 1, natom
245 ikind = kind_of(iatom)
246 CALL get_qs_kind(qs_kind=qs_kind_set(ikind), basis_set=basis_set_a, basis_type="RI_AUX")
247 nseta = basis_set_a%nset
248 nsgfa => basis_set_a%nsgf_set
249 DO iset = 1, nseta
250 offset = offset + nsgfa(iset)
251 offset_2d(iset, iatom) = offset
252 END DO
253 END DO
254
255 ! integrate the little bastards
256 !$OMP PARALLEL DO DEFAULT(NONE) &
257 !$OMP SHARED(natom, particle_set, cell, pw_env_sub, rs_v, offset_2d, &
258 !$OMP qs_kind_set, ncoset, para_env_sub, dft_control, i_counter, &
259 !$OMP kind_of, l_local_col) &
260 !$OMP PRIVATE(iatom, ikind, basis_set_a, first_sgfa, la_max, la_min, npgfa, &
261 !$OMP nseta, nsgfa, rpgfa, set_radius_a, sphi_a, zeta, &
262 !$OMP ra, iset, ncoa, I_tmp2, I_ab, igrid_level, &
263 !$OMP map_it_here, dir, tp, lb, ub, location, ipgf, &
264 !$OMP sgfa, na1, na2, radius, offset, use_subpatch)
265 DO iatom = 1, natom
266 ikind = kind_of(iatom)
267 CALL get_qs_kind(qs_kind=qs_kind_set(ikind), basis_set=basis_set_a, basis_type="RI_AUX")
268
269 first_sgfa => basis_set_a%first_sgf
270 la_max => basis_set_a%lmax
271 la_min => basis_set_a%lmin
272 npgfa => basis_set_a%npgf
273 nseta = basis_set_a%nset
274 nsgfa => basis_set_a%nsgf_set
275 rpgfa => basis_set_a%pgf_radius
276 set_radius_a => basis_set_a%set_radius
277 sphi_a => basis_set_a%sphi
278 zeta => basis_set_a%zet
279
280 ra(:) = pbc(particle_set(iatom)%r, cell)
281
282 DO iset = 1, nseta
283 ncoa = npgfa(iset)*ncoset(la_max(iset))
284 sgfa = first_sgfa(1, iset)
285
286 ALLOCATE (i_tmp2(ncoa, 1))
287 i_tmp2 = 0.0_dp
288 ALLOCATE (i_ab(nsgfa(iset), 1))
289 i_ab = 0.0_dp
290
291 offset = offset_2d(iset, iatom)
292
293 igrid_level = gaussian_gridlevel(pw_env_sub%gridlevel_info, minval(zeta(:, iset)))
294 use_subpatch = .NOT. all(rs_v(igrid_level)%desc%perd == 1)
295
296 IF (map_gaussian_here(rs_v(igrid_level), cell%h_inv, ra, &
297 offset, para_env_sub%num_pe, para_env_sub%mepos)) THEN
298 DO ipgf = 1, npgfa(iset)
299 sgfa = first_sgfa(1, iset)
300 na1 = (ipgf - 1)*ncoset(la_max(iset)) + 1
301 na2 = ipgf*ncoset(la_max(iset))
302 igrid_level = gaussian_gridlevel(pw_env_sub%gridlevel_info, zeta(ipgf, iset))
303
304 radius = exp_radius_very_extended(la_min=la_min(iset), la_max=la_max(iset), &
305 lb_min=0, lb_max=0, ra=ra, rb=ra, rp=ra, &
306 zetp=zeta(ipgf, iset), &
307 eps=dft_control%qs_control%eps_gvg_rspace, &
308 prefactor=1.0_dp, cutoff=1.0_dp)
309
310 CALL integrate_pgf_product( &
311 la_max=la_max(iset), zeta=zeta(ipgf, iset), la_min=la_min(iset), &
312 lb_max=0, zetb=0.0_dp, lb_min=0, &
313 ra=ra, rab=(/0.0_dp, 0.0_dp, 0.0_dp/), &
314 rsgrid=rs_v(igrid_level), &
315 hab=i_tmp2, &
316 o1=na1 - 1, &
317 o2=0, &
318 radius=radius, &
319 calculate_forces=.false., &
320 use_subpatch=use_subpatch, &
321 subpatch_pattern=0)
322 END DO
323
324 CALL dgemm("T", "N", nsgfa(iset), 1, ncoa, &
325 1.0_dp, sphi_a(1, sgfa), SIZE(sphi_a, 1), &
326 i_tmp2(1, 1), SIZE(i_tmp2, 1), &
327 1.0_dp, i_ab(1, 1), SIZE(i_ab, 1))
328
329 l_local_col(offset - nsgfa(iset) + 1:offset, i_counter) = i_ab(1:nsgfa(iset), 1)
330 END IF
331
332 DEALLOCATE (i_tmp2)
333 DEALLOCATE (i_ab)
334
335 END DO
336 END DO
337 !$OMP END PARALLEL DO
338 DEALLOCATE (offset_2d)
339
340 END DO
341
342 CALL para_env_sub%sum(l_local_col)
343
344 CALL cleanup_gpw(qs_env, e_cutoff_old, cutoff_old, relative_cutoff_old, para_env_sub, pw_env_sub, &
345 task_list_sub, auxbas_pw_pool, rho_r, rho_g, pot_g, psi_l)
346
347 CALL timestop(handle)
348
349 END SUBROUTINE
350
351! **************************************************************************************************
352!> \brief Integrates the potential of a RI function obtaining the forces and stress tensor
353!> \param rho_r ...
354!> \param LLL ...
355!> \param matrix ...
356!> \param rho_g ...
357!> \param atomic_kind_set ...
358!> \param qs_kind_set ...
359!> \param particle_set ...
360!> \param cell ...
361!> \param pw_env_sub ...
362!> \param poisson_env ...
363!> \param pot_g ...
364!> \param potential_parameter ...
365!> \param use_virial ...
366!> \param rho_g_copy ...
367!> \param dvg ...
368!> \param kind_of ...
369!> \param atom_of_kind ...
370!> \param G_PQ_local ...
371!> \param force ...
372!> \param h_stress ...
373!> \param para_env_sub ...
374!> \param dft_control ...
375!> \param psi_L ...
376!> \param factor ...
377! **************************************************************************************************
378 SUBROUTINE integrate_potential_forces_2c(rho_r, LLL, matrix, rho_g, atomic_kind_set, &
379 qs_kind_set, particle_set, cell, pw_env_sub, poisson_env, pot_g, &
380 potential_parameter, use_virial, rho_g_copy, dvg, &
381 kind_of, atom_of_kind, G_PQ_local, force, h_stress, para_env_sub, &
382 dft_control, psi_L, factor)
383
384 TYPE(pw_r3d_rs_type), INTENT(INOUT) :: rho_r
385 INTEGER, INTENT(IN) :: lll
386 TYPE(cp_fm_type), INTENT(IN) :: matrix
387 TYPE(pw_c1d_gs_type), INTENT(INOUT) :: rho_g
388 TYPE(atomic_kind_type), DIMENSION(:), INTENT(IN), &
389 POINTER :: atomic_kind_set
390 TYPE(qs_kind_type), DIMENSION(:), INTENT(IN), &
391 POINTER :: qs_kind_set
392 TYPE(particle_type), DIMENSION(:), INTENT(IN), &
393 POINTER :: particle_set
394 TYPE(cell_type), INTENT(IN), POINTER :: cell
395 TYPE(pw_env_type), INTENT(IN), POINTER :: pw_env_sub
396 TYPE(pw_poisson_type), INTENT(IN), POINTER :: poisson_env
397 TYPE(pw_c1d_gs_type), INTENT(INOUT) :: pot_g
398 TYPE(libint_potential_type), INTENT(IN) :: potential_parameter
399 LOGICAL, INTENT(IN) :: use_virial
400 TYPE(pw_c1d_gs_type), INTENT(INOUT) :: rho_g_copy, dvg(3)
401 INTEGER, DIMENSION(:), INTENT(IN) :: kind_of, atom_of_kind
402 REAL(kind=dp), DIMENSION(:), INTENT(IN) :: g_pq_local
403 TYPE(qs_force_type), DIMENSION(:), INTENT(IN), &
404 POINTER :: force
405 REAL(kind=dp), DIMENSION(3, 3), INTENT(INOUT) :: h_stress
406 TYPE(mp_para_env_type), INTENT(IN) :: para_env_sub
407 TYPE(dft_control_type), INTENT(IN), POINTER :: dft_control
408 TYPE(pw_r3d_rs_type), INTENT(INOUT) :: psi_l
409 REAL(kind=dp), INTENT(IN) :: factor
410
411 CHARACTER(LEN=*), PARAMETER :: routinen = 'integrate_potential_forces_2c'
412
413 INTEGER :: handle, handle2
414
415 CALL timeset(routinen, handle)
416
417 ! calculate potential associated to the single aux function
418 CALL timeset(routinen//"_wf_pot", handle2)
419 ! pseudo psi_L
420 CALL pw_zero(rho_r)
421 CALL pw_zero(rho_g)
422 CALL collocate_single_gaussian(rho_r, rho_g, atomic_kind_set, &
423 qs_kind_set, cell, dft_control, particle_set, &
424 pw_env_sub, required_function=lll, basis_type='RI_AUX')
425 IF (use_virial) THEN
426 CALL calc_potential_gpw(rho_r, rho_g, poisson_env, pot_g, potential_parameter, dvg)
427 ELSE
428 CALL calc_potential_gpw(rho_r, rho_g, poisson_env, pot_g, potential_parameter)
429 END IF
430 CALL timestop(handle2)
431
432 IF (use_virial) THEN
433 ! make a copy of the density in G space
434 CALL pw_copy(rho_g, rho_g_copy)
435
436 ! add the volume contribution to the virial due to
437 ! the (P|Q) integrals, first we put the full gamme_PQ
438 ! pseudo wave-function into grid in order to calculate the
439 ! hartree potential derivatives
440 CALL pw_zero(psi_l)
441 CALL pw_zero(rho_g)
442 CALL calculate_wavefunction(matrix, 1, psi_l, rho_g, atomic_kind_set, &
443 qs_kind_set, cell, dft_control, particle_set, pw_env_sub, &
444 basis_type="RI_AUX", &
445 external_vector=0.5_dp*factor*g_pq_local)
446 ! transfer to reciprocal space and calculate potential
447 CALL calc_potential_gpw(psi_l, rho_g, poisson_env, pot_g, potential_parameter, no_transfer=.true.)
448 ! update virial with volume term (first calculate hartree like energy (diagonal part of the virial))
449 CALL virial_gpw_potential(rho_g_copy, pot_g, rho_g, dvg, h_stress, potential_parameter, para_env_sub)
450 END IF
451
452 ! integrate the potential of the single gaussian and update
453 ! 2-center forces with Gamma_PQ
454 CALL integrate_potential(pw_env_sub, rho_r, kind_of, atom_of_kind, particle_set, qs_kind_set, &
455 -0.25_dp*factor*g_pq_local, cell, force, use_virial, h_stress, para_env_sub, dft_control)
456
457 CALL timestop(handle)
458 END SUBROUTINE integrate_potential_forces_2c
459
460! **************************************************************************************************
461!> \brief Takes the precomputed potential of an RI wave-function and determines matrix element and
462!> gradients with product of Gaussians
463!> \param mat_munu ...
464!> \param rho_r ...
465!> \param matrix_P_munu ...
466!> \param qs_env ...
467!> \param pw_env_sub ...
468!> \param task_list_sub ...
469! **************************************************************************************************
470 SUBROUTINE integrate_potential_forces_3c_1c(mat_munu, rho_r, matrix_P_munu, qs_env, pw_env_sub, &
471 task_list_sub)
472
473 TYPE(dbcsr_p_type), INTENT(INOUT) :: mat_munu
474 TYPE(pw_r3d_rs_type), INTENT(IN) :: rho_r
475 TYPE(dbcsr_p_type), INTENT(IN) :: matrix_p_munu
476 TYPE(qs_environment_type), INTENT(IN), POINTER :: qs_env
477 TYPE(pw_env_type), INTENT(IN), POINTER :: pw_env_sub
478 TYPE(task_list_type), INTENT(INOUT), POINTER :: task_list_sub
479
480 CHARACTER(LEN=*), PARAMETER :: routinen = 'integrate_potential_forces_3c_1c'
481
482 INTEGER :: handle
483
484 CALL timeset(routinen, handle)
485
486 ! integrate the potential of the single gaussian and update
487 ! 3-center forces
488 CALL dbcsr_set(mat_munu%matrix, 0.0_dp)
489 CALL integrate_v_rspace(rho_r, hmat=mat_munu, pmat=matrix_p_munu, &
490 qs_env=qs_env, calculate_forces=.true., compute_tau=.false., gapw=.false., &
491 pw_env_external=pw_env_sub, &
492 task_list_external=task_list_sub)
493
494 CALL timestop(handle)
495 END SUBROUTINE integrate_potential_forces_3c_1c
496
497! **************************************************************************************************
498!> \brief Integrates potential of two Gaussians to a potential
499!> \param matrix_P_munu ...
500!> \param rho_r ...
501!> \param rho_g ...
502!> \param task_list_sub ...
503!> \param pw_env_sub ...
504!> \param potential_parameter ...
505!> \param ks_env ...
506!> \param poisson_env ...
507!> \param pot_g ...
508!> \param use_virial ...
509!> \param rho_g_copy ...
510!> \param dvg ...
511!> \param h_stress ...
512!> \param para_env_sub ...
513!> \param kind_of ...
514!> \param atom_of_kind ...
515!> \param qs_kind_set ...
516!> \param particle_set ...
517!> \param cell ...
518!> \param LLL ...
519!> \param force ...
520!> \param dft_control ...
521! **************************************************************************************************
522 SUBROUTINE integrate_potential_forces_3c_2c(matrix_P_munu, rho_r, rho_g, task_list_sub, pw_env_sub, &
523 potential_parameter, &
524 ks_env, poisson_env, pot_g, use_virial, rho_g_copy, dvg, &
525 h_stress, para_env_sub, kind_of, atom_of_kind, &
526 qs_kind_set, particle_set, cell, LLL, force, dft_control)
527
528 TYPE(dbcsr_p_type), INTENT(IN) :: matrix_p_munu
529 TYPE(pw_r3d_rs_type), INTENT(INOUT) :: rho_r
530 TYPE(pw_c1d_gs_type), INTENT(INOUT) :: rho_g
531 TYPE(task_list_type), INTENT(IN), POINTER :: task_list_sub
532 TYPE(pw_env_type), INTENT(IN), POINTER :: pw_env_sub
533 TYPE(libint_potential_type), INTENT(IN) :: potential_parameter
534 TYPE(qs_ks_env_type), INTENT(IN), POINTER :: ks_env
535 TYPE(pw_poisson_type), INTENT(IN), POINTER :: poisson_env
536 TYPE(pw_c1d_gs_type), INTENT(INOUT) :: pot_g
537 LOGICAL, INTENT(IN) :: use_virial
538 TYPE(pw_c1d_gs_type), INTENT(INOUT) :: rho_g_copy
539 TYPE(pw_c1d_gs_type), INTENT(IN) :: dvg(3)
540 REAL(kind=dp), DIMENSION(3, 3), INTENT(INOUT) :: h_stress
541 TYPE(mp_para_env_type), INTENT(IN) :: para_env_sub
542 INTEGER, DIMENSION(:), INTENT(IN) :: kind_of, atom_of_kind
543 TYPE(qs_kind_type), DIMENSION(:), INTENT(IN), &
544 POINTER :: qs_kind_set
545 TYPE(particle_type), DIMENSION(:), INTENT(IN), &
546 POINTER :: particle_set
547 TYPE(cell_type), INTENT(IN), POINTER :: cell
548 INTEGER, INTENT(IN) :: lll
549 TYPE(qs_force_type), DIMENSION(:), INTENT(IN), &
550 POINTER :: force
551 TYPE(dft_control_type), INTENT(IN), POINTER :: dft_control
552
553 CHARACTER(LEN=*), PARAMETER :: routinen = 'integrate_potential_forces_3c_2c'
554
555 INTEGER :: atom_a, handle, handle2, iatom, &
556 igrid_level, ikind, iorb, ipgf, iset, &
557 na1, na2, ncoa, nseta, offset, sgfa
558 INTEGER, DIMENSION(:), POINTER :: la_max, la_min, npgfa, nsgfa
559 INTEGER, DIMENSION(:, :), POINTER :: first_sgfa
560 LOGICAL :: map_it_here, skip_shell, use_subpatch
561 REAL(kind=dp) :: radius
562 REAL(kind=dp), ALLOCATABLE, DIMENSION(:, :) :: i_ab
563 REAL(kind=dp), DIMENSION(3) :: force_a, force_b, ra
564 REAL(kind=dp), DIMENSION(3, 3) :: my_virial_a, my_virial_b
565 REAL(kind=dp), DIMENSION(:), POINTER :: set_radius_a
566 REAL(kind=dp), DIMENSION(:, :), POINTER :: i_tmp2, pab, rpgfa, sphi_a, zeta
567 TYPE(gto_basis_set_type), POINTER :: basis_set_a
568 TYPE(realspace_grid_desc_p_type), DIMENSION(:), &
569 POINTER :: rs_descs
570 TYPE(realspace_grid_type), DIMENSION(:), POINTER :: rs_v
571
572 CALL timeset(routinen, handle)
573
574 ! put the gamma density on grid
575 CALL timeset(routinen//"_Gpot", handle2)
576 CALL pw_zero(rho_r)
577 CALL pw_zero(rho_g)
578 CALL calculate_rho_elec(matrix_p=matrix_p_munu%matrix, &
579 rho=rho_r, &
580 rho_gspace=rho_g, &
581 task_list_external=task_list_sub, &
582 pw_env_external=pw_env_sub, &
583 ks_env=ks_env)
584 ! calculate associated hartree potential
585 !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
586 CALL calc_potential_gpw(rho_r, rho_g, poisson_env, pot_g, potential_parameter)
587 CALL timestop(handle2)
588
589 IF (use_virial) CALL virial_gpw_potential(rho_g_copy, pot_g, rho_g, dvg, h_stress, potential_parameter, para_env_sub)
590
591 ! integrate potential with auxiliary basis function derivatives
592 NULLIFY (rs_v)
593 NULLIFY (rs_descs)
594 CALL pw_env_get(pw_env_sub, rs_descs=rs_descs, rs_grids=rs_v)
595 CALL potential_pw2rs(rs_v, rho_r, pw_env_sub)
596
597 offset = 0
598 DO iatom = 1, SIZE(kind_of)
599 ikind = kind_of(iatom)
600 atom_a = atom_of_kind(iatom)
601 CALL get_qs_kind(qs_kind=qs_kind_set(ikind), basis_set=basis_set_a, &
602 basis_type="RI_AUX")
603
604 first_sgfa => basis_set_a%first_sgf
605 la_max => basis_set_a%lmax
606 la_min => basis_set_a%lmin
607 npgfa => basis_set_a%npgf
608 nseta = basis_set_a%nset
609 nsgfa => basis_set_a%nsgf_set
610 rpgfa => basis_set_a%pgf_radius
611 set_radius_a => basis_set_a%set_radius
612 sphi_a => basis_set_a%sphi
613 zeta => basis_set_a%zet
614
615 ra(:) = pbc(particle_set(iatom)%r, cell)
616
617 force_a(:) = 0.0_dp
618 force_b(:) = 0.0_dp
619 IF (use_virial) THEN
620 my_virial_a = 0.0_dp
621 my_virial_b = 0.0_dp
622 END IF
623
624 DO iset = 1, nseta
625 ncoa = npgfa(iset)*ncoset(la_max(iset))
626 sgfa = first_sgfa(1, iset)
627
628 ALLOCATE (i_tmp2(ncoa, 1))
629 i_tmp2 = 0.0_dp
630 ALLOCATE (i_ab(nsgfa(iset), 1))
631 i_ab = 0.0_dp
632 ALLOCATE (pab(ncoa, 1))
633 pab = 0.0_dp
634
635 skip_shell = .true.
636 DO iorb = 1, nsgfa(iset)
637 IF (iorb + offset == lll) THEN
638 i_ab(iorb, 1) = 1.0_dp
639 skip_shell = .false.
640 END IF
641 END DO
642
643 IF (skip_shell) THEN
644 offset = offset + nsgfa(iset)
645 DEALLOCATE (i_tmp2)
646 DEALLOCATE (i_ab)
647 DEALLOCATE (pab)
648 cycle
649 END IF
650
651 CALL dgemm("N", "N", ncoa, 1, nsgfa(iset), &
652 1.0_dp, sphi_a(1, sgfa), SIZE(sphi_a, 1), &
653 i_ab(1, 1), SIZE(i_ab, 1), &
654 0.0_dp, pab(1, 1), SIZE(pab, 1))
655 DEALLOCATE (i_ab)
656
657 igrid_level = gaussian_gridlevel(pw_env_sub%gridlevel_info, minval(zeta(:, iset)))
658 map_it_here = .false.
659 use_subpatch = .NOT. all(rs_v(igrid_level)%desc%perd == 1)
660
661 IF (map_gaussian_here(rs_v(igrid_level), cell%h_inv, ra, offset, para_env_sub%num_pe, para_env_sub%mepos)) THEN
662 DO ipgf = 1, npgfa(iset)
663 na1 = (ipgf - 1)*ncoset(la_max(iset)) + 1
664 na2 = ipgf*ncoset(la_max(iset))
665 igrid_level = gaussian_gridlevel(pw_env_sub%gridlevel_info, zeta(ipgf, iset))
666
667 radius = exp_radius_very_extended(la_min=la_min(iset), la_max=la_max(iset), &
668 lb_min=0, lb_max=0, ra=ra, rb=ra, rp=ra, &
669 zetp=zeta(ipgf, iset), &
670 eps=dft_control%qs_control%eps_gvg_rspace, &
671 prefactor=1.0_dp, cutoff=1.0_dp)
672
673 CALL integrate_pgf_product(la_max=la_max(iset), zeta=zeta(ipgf, iset)/2.0_dp, la_min=la_min(iset), &
674 lb_max=0, zetb=zeta(ipgf, iset)/2.0_dp, lb_min=0, &
675 ra=ra, rab=(/0.0_dp, 0.0_dp, 0.0_dp/), &
676 rsgrid=rs_v(igrid_level), &
677 hab=i_tmp2, &
678 pab=pab, &
679 o1=na1 - 1, &
680 o2=0, &
681 radius=radius, &
682 calculate_forces=.true., &
683 force_a=force_a, force_b=force_b, &
684 use_virial=use_virial, &
685 my_virial_a=my_virial_a, &
686 my_virial_b=my_virial_b, &
687 use_subpatch=use_subpatch, &
688 subpatch_pattern=0)
689 END DO
690 END IF
691
692 DEALLOCATE (i_tmp2)
693 DEALLOCATE (pab)
694
695 offset = offset + nsgfa(iset)
696
697 END DO
698
699 force(ikind)%rho_elec(:, atom_a) = &
700 force(ikind)%rho_elec(:, atom_a) + force_a(:) + force_b(:)
701 IF (use_virial) THEN
702 h_stress = h_stress + my_virial_a + my_virial_b
703 END IF
704 END DO
705
706 CALL timestop(handle)
707
708 END SUBROUTINE integrate_potential_forces_3c_2c
709
710! **************************************************************************************************
711!> \brief Calculates stress tensor contribution from the operator
712!> \param rho_g_copy ...
713!> \param pot_g ...
714!> \param rho_g ...
715!> \param dvg ...
716!> \param h_stress ...
717!> \param potential_parameter ...
718!> \param para_env_sub ...
719! **************************************************************************************************
720 SUBROUTINE virial_gpw_potential(rho_g_copy, pot_g, rho_g, dvg, h_stress, potential_parameter, para_env_sub)
721
722 TYPE(pw_c1d_gs_type), INTENT(IN) :: rho_g_copy, pot_g
723 TYPE(pw_c1d_gs_type), INTENT(INOUT) :: rho_g
724 TYPE(pw_c1d_gs_type), INTENT(IN) :: dvg(3)
725 REAL(kind=dp), DIMENSION(3, 3), INTENT(INOUT) :: h_stress
726 TYPE(libint_potential_type), INTENT(IN) :: potential_parameter
727 TYPE(mp_para_env_type), INTENT(IN) :: para_env_sub
728
729 CHARACTER(LEN=*), PARAMETER :: routinen = 'virial_gpw_potential'
730
731 INTEGER :: alpha, beta, handle
732 INTEGER, DIMENSION(3) :: comp
733 REAL(kind=dp) :: e_hartree
734
735 ! add the volume contribution
736 CALL timeset(routinen, handle)
737 e_hartree = 0.0_dp
738 e_hartree = pw_integral_ab(rho_g_copy, pot_g)
739
740 DO alpha = 1, 3
741 comp = 0
742 comp(alpha) = 1
743 CALL pw_copy(pot_g, rho_g)
744 CALL pw_derive(rho_g, comp)
745 CALL factor_virial_gpw(rho_g, potential_parameter)
746 h_stress(alpha, alpha) = h_stress(alpha, alpha) - e_hartree/real(para_env_sub%num_pe, dp)
747 DO beta = alpha, 3
748 h_stress(alpha, beta) = h_stress(alpha, beta) &
749 - 2.0_dp*pw_integral_ab(rho_g, dvg(beta))/fourpi/real(para_env_sub%num_pe, dp)
750 h_stress(beta, alpha) = h_stress(alpha, beta)
751 END DO
752 END DO
753
754 CALL timestop(handle)
755 END SUBROUTINE virial_gpw_potential
756
757! **************************************************************************************************
758!> \brief Multiplies a potential in g space with the factor ln(V(g)/Vc(g))' with Vc(g) being the
759!> Fourier-transformed of the Coulomg potential
760!> \param pw ...
761!> \param potential_parameter parameters of potential V(g)
762! **************************************************************************************************
763 SUBROUTINE factor_virial_gpw(pw, potential_parameter)
764 TYPE(pw_c1d_gs_type), INTENT(INOUT) :: pw
765 TYPE(libint_potential_type), INTENT(IN) :: potential_parameter
766
767 SELECT CASE (potential_parameter%potential_type)
768 CASE (do_potential_coulomb)
769 RETURN
770 CASE (do_potential_long)
771 CALL pw_log_deriv_gauss(pw, potential_parameter%omega)
772 CASE (do_potential_short)
773 CALL pw_log_deriv_compl_gauss(pw, potential_parameter%omega)
774 CASE (do_potential_mix_cl)
775 CALL pw_log_deriv_mix_cl(pw, potential_parameter%omega, &
776 potential_parameter%scale_coulomb, potential_parameter%scale_longrange)
777 CASE (do_potential_truncated)
778 CALL pw_log_deriv_trunc(pw, potential_parameter%cutoff_radius)
779 CASE (do_potential_id)
780 CALL pw_zero(pw)
781 CASE DEFAULT
782 cpabort("Unknown potential type")
783 END SELECT
784
785 END SUBROUTINE factor_virial_gpw
786
787! **************************************************************************************************
788!> \brief Integrate potential of RI function with RI function
789!> \param pw_env_sub ...
790!> \param pot_r ...
791!> \param kind_of ...
792!> \param atom_of_kind ...
793!> \param particle_set ...
794!> \param qs_kind_set ...
795!> \param G_PQ_local ...
796!> \param cell ...
797!> \param force ...
798!> \param use_virial ...
799!> \param h_stress ...
800!> \param para_env_sub ...
801!> \param dft_control ...
802! **************************************************************************************************
803 SUBROUTINE integrate_potential(pw_env_sub, pot_r, kind_of, atom_of_kind, particle_set, qs_kind_set, &
804 G_PQ_local, cell, force, use_virial, h_stress, para_env_sub, dft_control)
805
806 TYPE(pw_env_type), INTENT(IN), POINTER :: pw_env_sub
807 TYPE(pw_r3d_rs_type), INTENT(IN) :: pot_r
808 INTEGER, DIMENSION(:), INTENT(IN) :: kind_of, atom_of_kind
809 TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
810 TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
811 REAL(kind=dp), DIMENSION(:), INTENT(IN) :: g_pq_local
812 TYPE(cell_type), INTENT(IN), POINTER :: cell
813 TYPE(qs_force_type), DIMENSION(:), POINTER :: force
814 LOGICAL, INTENT(IN) :: use_virial
815 REAL(kind=dp), DIMENSION(3, 3), INTENT(INOUT) :: h_stress
816 TYPE(mp_para_env_type), INTENT(IN) :: para_env_sub
817 TYPE(dft_control_type), INTENT(IN), POINTER :: dft_control
818
819 CHARACTER(LEN=*), PARAMETER :: routinen = 'integrate_potential'
820
821 INTEGER :: atom_a, handle, iatom, igrid_level, &
822 ikind, ipgf, iset, na1, na2, ncoa, &
823 nseta, offset, sgfa
824 INTEGER, DIMENSION(:), POINTER :: la_max, la_min, npgfa, nsgfa
825 INTEGER, DIMENSION(:, :), POINTER :: first_sgfa
826 LOGICAL :: use_subpatch
827 REAL(kind=dp) :: radius
828 REAL(kind=dp), ALLOCATABLE, DIMENSION(:, :) :: i_ab
829 REAL(kind=dp), DIMENSION(3) :: force_a, force_b, ra
830 REAL(kind=dp), DIMENSION(3, 3) :: my_virial_a, my_virial_b
831 REAL(kind=dp), DIMENSION(:), POINTER :: set_radius_a
832 REAL(kind=dp), DIMENSION(:, :), POINTER :: i_tmp2, pab, rpgfa, sphi_a, zeta
833 TYPE(gto_basis_set_type), POINTER :: basis_set_a
834 TYPE(realspace_grid_desc_p_type), DIMENSION(:), &
835 POINTER :: rs_descs
836 TYPE(realspace_grid_type), DIMENSION(:), POINTER :: rs_v
837
838 CALL timeset(routinen, handle)
839
840 NULLIFY (rs_v)
841 NULLIFY (rs_descs)
842 CALL pw_env_get(pw_env_sub, rs_descs=rs_descs, rs_grids=rs_v)
843 CALL potential_pw2rs(rs_v, pot_r, pw_env_sub)
844
845 offset = 0
846 DO iatom = 1, SIZE(kind_of)
847 ikind = kind_of(iatom)
848 atom_a = atom_of_kind(iatom)
849 CALL get_qs_kind(qs_kind=qs_kind_set(ikind), basis_set=basis_set_a, &
850 basis_type="RI_AUX")
851
852 first_sgfa => basis_set_a%first_sgf
853 la_max => basis_set_a%lmax
854 la_min => basis_set_a%lmin
855 npgfa => basis_set_a%npgf
856 nseta = basis_set_a%nset
857 nsgfa => basis_set_a%nsgf_set
858 rpgfa => basis_set_a%pgf_radius
859 set_radius_a => basis_set_a%set_radius
860 sphi_a => basis_set_a%sphi
861 zeta => basis_set_a%zet
862
863 ra(:) = pbc(particle_set(iatom)%r, cell)
864
865 force_a(:) = 0.0_dp
866 force_b(:) = 0.0_dp
867 IF (use_virial) THEN
868 my_virial_a = 0.0_dp
869 my_virial_b = 0.0_dp
870 END IF
871
872 DO iset = 1, nseta
873 ncoa = npgfa(iset)*ncoset(la_max(iset))
874 sgfa = first_sgfa(1, iset)
875
876 ALLOCATE (i_tmp2(ncoa, 1))
877 i_tmp2 = 0.0_dp
878 ALLOCATE (i_ab(nsgfa(iset), 1))
879 i_ab = 0.0_dp
880 ALLOCATE (pab(ncoa, 1))
881 pab = 0.0_dp
882
883 i_ab(1:nsgfa(iset), 1) = -4.0_dp*g_pq_local(offset + 1:offset + nsgfa(iset))
884
885 CALL dgemm("N", "N", ncoa, 1, nsgfa(iset), &
886 1.0_dp, sphi_a(1, sgfa), SIZE(sphi_a, 1), &
887 i_ab(1, 1), SIZE(i_ab, 1), &
888 0.0_dp, pab(1, 1), SIZE(pab, 1))
889
890 i_ab = 0.0_dp
891
892 igrid_level = gaussian_gridlevel(pw_env_sub%gridlevel_info, minval(zeta(:, iset)))
893 use_subpatch = .NOT. all(rs_v(igrid_level)%desc%perd == 1)
894
895 IF (map_gaussian_here(rs_v(igrid_level), cell%h_inv, ra, offset, para_env_sub%num_pe, para_env_sub%mepos)) THEN
896 DO ipgf = 1, npgfa(iset)
897 na1 = (ipgf - 1)*ncoset(la_max(iset)) + 1
898 na2 = ipgf*ncoset(la_max(iset))
899 igrid_level = gaussian_gridlevel(pw_env_sub%gridlevel_info, zeta(ipgf, iset))
900
901 radius = exp_radius_very_extended(la_min=la_min(iset), la_max=la_max(iset), &
902 lb_min=0, lb_max=0, ra=ra, rb=ra, rp=ra, &
903 zetp=zeta(ipgf, iset), &
904 eps=dft_control%qs_control%eps_gvg_rspace, &
905 prefactor=1.0_dp, cutoff=1.0_dp)
906
907 CALL integrate_pgf_product(la_max=la_max(iset), zeta=zeta(ipgf, iset)/2.0_dp, la_min=la_min(iset), &
908 lb_max=0, zetb=zeta(ipgf, iset)/2.0_dp, lb_min=0, &
909 ra=ra, rab=(/0.0_dp, 0.0_dp, 0.0_dp/), &
910 rsgrid=rs_v(igrid_level), &
911 hab=i_tmp2, &
912 pab=pab, &
913 o1=na1 - 1, &
914 o2=0, &
915 radius=radius, &
916 calculate_forces=.true., &
917 force_a=force_a, force_b=force_b, &
918 use_virial=use_virial, &
919 my_virial_a=my_virial_a, &
920 my_virial_b=my_virial_b, &
921 use_subpatch=use_subpatch, &
922 subpatch_pattern=0)
923
924 END DO
925
926 END IF
927
928 DEALLOCATE (i_tmp2)
929 DEALLOCATE (i_ab)
930 DEALLOCATE (pab)
931
932 offset = offset + nsgfa(iset)
933
934 END DO
935
936 force(ikind)%rho_elec(:, atom_a) = &
937 force(ikind)%rho_elec(:, atom_a) + force_a(:) + force_b
938 IF (use_virial) THEN
939 h_stress = h_stress + my_virial_a + my_virial_b
940 END IF
941 END DO
942
943 CALL timestop(handle)
944
945 END SUBROUTINE
946
947! **************************************************************************************************
948!> \brief Prepares GPW calculation for RI-MP2/RI-RPA
949!> \param qs_env ...
950!> \param dft_control ...
951!> \param e_cutoff_old ...
952!> \param cutoff_old ...
953!> \param relative_cutoff_old ...
954!> \param para_env_sub ...
955!> \param pw_env_sub ...
956!> \param auxbas_pw_pool ...
957!> \param poisson_env ...
958!> \param task_list_sub ...
959!> \param rho_r ...
960!> \param rho_g ...
961!> \param pot_g ...
962!> \param psi_L ...
963!> \param sab_orb_sub ...
964! **************************************************************************************************
965 SUBROUTINE prepare_gpw(qs_env, dft_control, e_cutoff_old, cutoff_old, relative_cutoff_old, para_env_sub, pw_env_sub, &
966 auxbas_pw_pool, poisson_env, task_list_sub, rho_r, rho_g, pot_g, psi_L, sab_orb_sub)
967 TYPE(qs_environment_type), INTENT(IN), POINTER :: qs_env
968 TYPE(dft_control_type), INTENT(IN), POINTER :: dft_control
969 REAL(kind=dp), ALLOCATABLE, DIMENSION(:), &
970 INTENT(OUT) :: e_cutoff_old
971 REAL(kind=dp), INTENT(OUT) :: cutoff_old, relative_cutoff_old
972 TYPE(mp_para_env_type), INTENT(IN), POINTER :: para_env_sub
973 TYPE(pw_env_type), POINTER :: pw_env_sub
974 TYPE(pw_pool_type), INTENT(IN), POINTER :: auxbas_pw_pool
975 TYPE(pw_poisson_type), INTENT(IN), POINTER :: poisson_env
976 TYPE(task_list_type), POINTER :: task_list_sub
977 TYPE(pw_r3d_rs_type), INTENT(OUT) :: rho_r
978 TYPE(pw_c1d_gs_type), INTENT(OUT) :: rho_g, pot_g
979 TYPE(pw_r3d_rs_type), INTENT(OUT) :: psi_l
980 TYPE(neighbor_list_set_p_type), DIMENSION(:), &
981 INTENT(IN), POINTER :: sab_orb_sub
982
983 CHARACTER(LEN=*), PARAMETER :: routinen = 'prepare_gpw'
984
985 INTEGER :: handle, i_multigrid, n_multigrid
986 LOGICAL :: skip_load_balance_distributed
987 REAL(kind=dp) :: progression_factor
988 TYPE(qs_ks_env_type), POINTER :: ks_env
989
990 CALL timeset(routinen, handle)
991
992 CALL get_qs_env(qs_env, dft_control=dft_control, ks_env=ks_env)
993
994 ! hack hack hack XXXXXXXXXXXXXXX rebuilds the pw_en with the new cutoffs
995 progression_factor = dft_control%qs_control%progression_factor
996 n_multigrid = SIZE(dft_control%qs_control%e_cutoff)
997 ALLOCATE (e_cutoff_old(n_multigrid))
998 e_cutoff_old(:) = dft_control%qs_control%e_cutoff
999 cutoff_old = dft_control%qs_control%cutoff
1000
1001 dft_control%qs_control%cutoff = qs_env%mp2_env%mp2_gpw%cutoff*0.5_dp
1002 dft_control%qs_control%e_cutoff(1) = dft_control%qs_control%cutoff
1003 DO i_multigrid = 2, n_multigrid
1004 dft_control%qs_control%e_cutoff(i_multigrid) = dft_control%qs_control%e_cutoff(i_multigrid - 1) &
1005 /progression_factor
1006 END DO
1007
1008 relative_cutoff_old = dft_control%qs_control%relative_cutoff
1009 dft_control%qs_control%relative_cutoff = qs_env%mp2_env%mp2_gpw%relative_cutoff*0.5_dp
1010
1011 ! a pw_env
1012 NULLIFY (pw_env_sub)
1013 CALL pw_env_create(pw_env_sub)
1014 CALL pw_env_rebuild(pw_env_sub, qs_env, para_env_sub)
1015
1016 CALL pw_env_get(pw_env_sub, auxbas_pw_pool=auxbas_pw_pool, &
1017 poisson_env=poisson_env)
1018 ! hack hack hack XXXXXXXXXXXXXXX
1019
1020 ! now we need a task list, hard code skip_load_balance_distributed
1021 NULLIFY (task_list_sub)
1022 skip_load_balance_distributed = dft_control%qs_control%skip_load_balance_distributed
1023 CALL allocate_task_list(task_list_sub)
1024 CALL generate_qs_task_list(ks_env, task_list_sub, &
1025 reorder_rs_grid_ranks=.true., soft_valid=.false., &
1026 skip_load_balance_distributed=skip_load_balance_distributed, &
1027 pw_env_external=pw_env_sub, sab_orb_external=sab_orb_sub)
1028
1029 ! get some of the grids ready
1030 CALL auxbas_pw_pool%create_pw(rho_r)
1031 CALL auxbas_pw_pool%create_pw(rho_g)
1032 CALL auxbas_pw_pool%create_pw(pot_g)
1033 CALL auxbas_pw_pool%create_pw(psi_l)
1034
1035 ! run the FFT once, to set up buffers and to take into account the memory
1036 CALL pw_zero(rho_r)
1037 CALL pw_transfer(rho_r, rho_g)
1038
1039 CALL timestop(handle)
1040
1041 END SUBROUTINE prepare_gpw
1042
1043! **************************************************************************************************
1044!> \brief Cleanup GPW integration for RI-MP2/RI-RPA
1045!> \param qs_env ...
1046!> \param e_cutoff_old ...
1047!> \param cutoff_old ...
1048!> \param relative_cutoff_old ...
1049!> \param para_env_sub ...
1050!> \param pw_env_sub ...
1051!> \param task_list_sub ...
1052!> \param auxbas_pw_pool ...
1053!> \param rho_r ...
1054!> \param rho_g ...
1055!> \param pot_g ...
1056!> \param psi_L ...
1057! **************************************************************************************************
1058 SUBROUTINE cleanup_gpw(qs_env, e_cutoff_old, cutoff_old, relative_cutoff_old, para_env_sub, pw_env_sub, &
1059 task_list_sub, auxbas_pw_pool, rho_r, rho_g, pot_g, psi_L)
1060 TYPE(qs_environment_type), INTENT(IN), POINTER :: qs_env
1061 REAL(kind=dp), ALLOCATABLE, DIMENSION(:), &
1062 INTENT(IN) :: e_cutoff_old
1063 REAL(kind=dp), INTENT(IN) :: cutoff_old, relative_cutoff_old
1064 TYPE(mp_para_env_type), INTENT(IN) :: para_env_sub
1065 TYPE(pw_env_type), POINTER :: pw_env_sub
1066 TYPE(task_list_type), POINTER :: task_list_sub
1067 TYPE(pw_pool_type), INTENT(IN), POINTER :: auxbas_pw_pool
1068 TYPE(pw_r3d_rs_type), INTENT(INOUT) :: rho_r
1069 TYPE(pw_c1d_gs_type), INTENT(INOUT) :: rho_g, pot_g
1070 TYPE(pw_r3d_rs_type), INTENT(INOUT) :: psi_l
1071
1072 CHARACTER(LEN=*), PARAMETER :: routinen = 'cleanup_gpw'
1073
1074 INTEGER :: handle
1075 TYPE(dft_control_type), POINTER :: dft_control
1076
1077 CALL timeset(routinen, handle)
1078
1079 ! and now free the whole lot
1080 CALL auxbas_pw_pool%give_back_pw(rho_r)
1081 CALL auxbas_pw_pool%give_back_pw(rho_g)
1082 CALL auxbas_pw_pool%give_back_pw(pot_g)
1083 CALL auxbas_pw_pool%give_back_pw(psi_l)
1084
1085 CALL deallocate_task_list(task_list_sub)
1086 CALL pw_env_release(pw_env_sub, para_env=para_env_sub)
1087
1088 CALL get_qs_env(qs_env, dft_control=dft_control)
1089
1090 ! restore the initial value of the cutoff
1091 dft_control%qs_control%e_cutoff = e_cutoff_old
1092 dft_control%qs_control%cutoff = cutoff_old
1093 dft_control%qs_control%relative_cutoff = relative_cutoff_old
1094
1095 CALL timestop(handle)
1096
1097 END SUBROUTINE cleanup_gpw
1098
1099! **************************************************************************************************
1100!> \brief Calculates potential from a given density in g-space
1101!> \param pot_r on output: potential in r space
1102!> \param rho_g on input: rho in g space
1103!> \param poisson_env ...
1104!> \param pot_g on output: potential in g space
1105!> \param potential_parameter Potential parameters, if not provided, assume Coulomb potential
1106!> \param dvg in output: first derivatives of the corresponding Coulomb potential
1107!> \param no_transfer whether NOT to transform potential from g-space to r-space (default: do it)
1108! **************************************************************************************************
1109 SUBROUTINE calc_potential_gpw(pot_r, rho_g, poisson_env, pot_g, potential_parameter, dvg, no_transfer)
1110 TYPE(pw_r3d_rs_type), INTENT(INOUT) :: pot_r
1111 TYPE(pw_c1d_gs_type), INTENT(IN) :: rho_g
1112 TYPE(pw_poisson_type), INTENT(IN), POINTER :: poisson_env
1113 TYPE(pw_c1d_gs_type), INTENT(INOUT) :: pot_g
1114 TYPE(libint_potential_type), INTENT(IN), OPTIONAL :: potential_parameter
1115 TYPE(pw_c1d_gs_type), DIMENSION(3), &
1116 INTENT(INOUT), OPTIONAL :: dvg
1117 LOGICAL, INTENT(IN), OPTIONAL :: no_transfer
1118
1119 CHARACTER(LEN=*), PARAMETER :: routinen = 'calc_potential_gpw'
1120
1121 INTEGER :: comp(3), handle, idir, my_potential_type
1122 LOGICAL :: my_transfer
1123
1124 CALL timeset(routinen, handle)
1125
1126 my_potential_type = do_potential_coulomb
1127 IF (PRESENT(potential_parameter)) THEN
1128 my_potential_type = potential_parameter%potential_type
1129 END IF
1130
1131 my_transfer = .true.
1132 IF (PRESENT(no_transfer)) my_transfer = .NOT. no_transfer
1133
1134 ! in case we do Coulomb metric for RI, we need the Coulomb operator, but for RI with the
1135 ! overlap metric, we do not need the Coulomb operator
1136 IF (my_potential_type /= do_potential_id) THEN
1137 IF (PRESENT(dvg)) THEN
1138 CALL pw_poisson_solve(poisson_env, rho_g, vhartree=pot_g, dvhartree=dvg)
1139 ELSE
1140 CALL pw_poisson_solve(poisson_env, rho_g, vhartree=pot_g)
1141 END IF
1142 IF (my_potential_type == do_potential_long) CALL pw_gauss_damp(pot_g, potential_parameter%omega)
1143 IF (my_potential_type == do_potential_short) CALL pw_compl_gauss_damp(pot_g, potential_parameter%omega)
1144 IF (my_potential_type == do_potential_truncated) CALL pw_truncated(pot_g, potential_parameter%cutoff_radius)
1145 IF (my_potential_type == do_potential_mix_cl) CALL pw_gauss_damp_mix(pot_g, potential_parameter%omega, &
1146 potential_parameter%scale_coulomb, &
1147 potential_parameter%scale_longrange)
1148 IF (my_transfer) CALL pw_transfer(pot_g, pot_r)
1149 ELSE
1150 ! If we use an overlap metric, make sure to use the correct potential=density on output
1151 CALL pw_copy(rho_g, pot_g)
1152 IF (PRESENT(dvg)) THEN
1153 DO idir = 1, 3
1154 CALL pw_copy(pot_g, dvg(idir))
1155 comp = 0
1156 comp(idir) = 1
1157 CALL pw_derive(dvg(idir), comp)
1158 END DO
1159 END IF
1160 IF (my_transfer) CALL pw_transfer(rho_g, pot_r)
1161 END IF
1162
1163 IF (my_transfer) CALL pw_scale(pot_r, pot_r%pw_grid%dvol)
1164 CALL timestop(handle)
1165
1166 END SUBROUTINE calc_potential_gpw
1167
1168END 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:195
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_fm_types
represent a full matrix distributed on many processors
Definition cp_fm_types.F:15
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:801
input_constants::do_potential_truncated
integer, parameter, public do_potential_truncated
Definition input_constants.F:801
input_constants::do_potential_id
integer, parameter, public do_potential_id
Definition input_constants.F:801
input_constants::do_potential_coulomb
integer, parameter, public do_potential_coulomb
Definition input_constants.F:801
input_constants::do_potential_short
integer, parameter, public do_potential_short
Definition input_constants.F:801
input_constants::do_potential_long
integer, parameter, public do_potential_long
Definition input_constants.F:801
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:527
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:170
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:967
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:721
mp2_eri_gpw::mp2_eri_3c_integrate_gpw
subroutine, public mp2_eri_3c_integrate_gpw(mo_coeff, 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:110
mp2_eri_gpw::integrate_potential_forces_2c
subroutine, public integrate_potential_forces_2c(rho_r, lll, matrix, 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:383
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:1110
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:472
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:1060
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:160
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:129
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:10065
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:9806
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:9911
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:9837
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:9958
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:10030
pw_methods::pw_derive
subroutine, public pw_derive(pw, n)
Calculate the derivative of a plane wave vector.
Definition pw_methods.F:10106
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:9873
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:9990
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:1710
qs_collocate_density::calculate_wavefunction
subroutine, public calculate_wavefunction(mo_vectors, ivector, rho, rho_gspace, atomic_kind_set, qs_kind_set, cell, dft_control, particle_set, pw_env, basis_type, external_vector)
maps a given wavefunction on the grid
Definition qs_collocate_density.F:2860
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:2670
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_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, 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, rhs)
Get the QUICKSTEP environment.
Definition qs_environment_types.F:502
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, 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_r3d_rs_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_potentials, pao_descriptors, nelec)
Get attributes of an atomic kind.
Definition qs_kind_types.F:451
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)
Get attributes of an atomic kind set.
Definition qs_kind_types.F:864
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:2148
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:71
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:559
cp_fm_types::cp_fm_type
represent a full matrix
Definition cp_fm_types.F:116
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:215
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:135
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:159
realspace_grid_types::realspace_grid_type
Definition realspace_grid_types.F:137
task_list_types::task_list_type
Definition task_list_types.F:58