(git:374b731)
Loading...
Searching...
No Matches
qs_ks_utils.F
Go to the documentation of this file.
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 that build the Kohn-Sham matrix (i.e calculate the coulomb
10!> and xc parts
11!> \par History
12!> 05.2002 moved from qs_scf (see there the history) [fawzi]
13!> JGH [30.08.02] multi-grid arrays independent from density and potential
14!> 10.2002 introduced pools, uses updated rho as input,
15!> removed most temporary variables, renamed may vars,
16!> began conversion to LSD [fawzi]
17!> 10.2004 moved calculate_w_matrix here [Joost VandeVondele]
18!> introduced energy derivative wrt MOs [Joost VandeVondele]
19!> \author Fawzi Mohamed
20! **************************************************************************************************
21
22MODULE qs_ks_utils
23 USE admm_types, ONLY: admm_type,&
24 get_admm_env
25 USE atomic_kind_types, ONLY: atomic_kind_type
26 USE cell_types, ONLY: cell_type
27 USE cp_control_types, ONLY: dft_control_type
28 USE cp_dbcsr_operations, ONLY: copy_dbcsr_to_fm,&
29 copy_fm_to_dbcsr,&
30 cp_dbcsr_plus_fm_fm_t,&
31 cp_dbcsr_sm_fm_multiply,&
32 dbcsr_allocate_matrix_set,&
33 dbcsr_deallocate_matrix_set
34 USE cp_ddapc, ONLY: cp_ddapc_apply_cd
35 USE cp_fm_struct, ONLY: cp_fm_struct_create,&
36 cp_fm_struct_release,&
37 cp_fm_struct_type
38 USE cp_fm_types, ONLY: cp_fm_create,&
39 cp_fm_get_info,&
40 cp_fm_release,&
41 cp_fm_set_all,&
42 cp_fm_to_fm,&
43 cp_fm_type
44 USE cp_log_handling, ONLY: cp_get_default_logger,&
45 cp_logger_type,&
46 cp_to_string
47 USE cp_output_handling, ONLY: cp_p_file,&
48 cp_print_key_finished_output,&
49 cp_print_key_should_output,&
50 cp_print_key_unit_nr
51 USE dbcsr_api, ONLY: &
52 dbcsr_add, dbcsr_copy, dbcsr_deallocate_matrix, dbcsr_dot, dbcsr_get_info, dbcsr_init_p, &
53 dbcsr_multiply, dbcsr_p_type, dbcsr_release_p, dbcsr_scale, dbcsr_scale_by_vector, &
54 dbcsr_set, dbcsr_type
55 USE hfx_admm_utils, ONLY: tddft_hfx_matrix
56 USE hfx_derivatives, ONLY: derivatives_four_center
57 USE hfx_types, ONLY: hfx_type
58 USE input_constants, ONLY: &
59 cdft_alpha_constraint, cdft_beta_constraint, cdft_charge_constraint, &
60 cdft_magnetization_constraint, do_admm_aux_exch_func_none, do_ppl_grid, sic_ad, sic_eo, &
61 sic_list_all, sic_list_unpaired, sic_mauri_spz, sic_mauri_us, sic_none
62 USE input_section_types, ONLY: section_vals_get_subs_vals,&
63 section_vals_type,&
64 section_vals_val_get
65 USE kahan_sum, ONLY: accurate_dot_product,&
66 accurate_sum
67 USE kinds, ONLY: default_string_length,&
68 dp
69 USE kpoint_types, ONLY: get_kpoint_info,&
70 kpoint_type
71 USE lri_environment_methods, ONLY: v_int_ppl_update
72 USE lri_environment_types, ONLY: lri_density_type,&
73 lri_environment_type,&
74 lri_kind_type
75 USE lri_forces, ONLY: calculate_lri_forces,&
76 calculate_ri_forces
77 USE lri_ks_methods, ONLY: calculate_lri_ks_matrix,&
78 calculate_ri_ks_matrix
79 USE message_passing, ONLY: mp_para_env_type
80 USE ps_implicit_types, ONLY: mixed_bc,&
81 mixed_periodic_bc,&
82 neumann_bc,&
83 periodic_bc
84 USE pw_env_types, ONLY: pw_env_get,&
85 pw_env_type
86 USE pw_methods, ONLY: pw_axpy,&
87 pw_copy,&
88 pw_integral_ab,&
89 pw_integrate_function,&
90 pw_scale,&
91 pw_transfer,&
92 pw_zero
93 USE pw_poisson_methods, ONLY: pw_poisson_solve
94 USE pw_poisson_types, ONLY: pw_poisson_implicit,&
95 pw_poisson_type
96 USE pw_pool_types, ONLY: pw_pool_type
97 USE pw_types, ONLY: pw_c1d_gs_type,&
98 pw_r3d_rs_type
99 USE qs_cdft_types, ONLY: cdft_control_type
100 USE qs_charges_types, ONLY: qs_charges_type
101 USE qs_collocate_density, ONLY: calculate_rho_elec
102 USE qs_energy_types, ONLY: qs_energy_type
103 USE qs_environment_types, ONLY: get_qs_env,&
104 qs_environment_type
105 USE qs_force_types, ONLY: qs_force_type
106 USE qs_integrate_potential, ONLY: integrate_v_rspace,&
107 integrate_v_rspace_diagonal,&
108 integrate_v_rspace_one_center
109 USE qs_kind_types, ONLY: get_qs_kind_set,&
110 qs_kind_type
111 USE qs_ks_qmmm_methods, ONLY: qmmm_modify_hartree_pot
112 USE qs_ks_types, ONLY: get_ks_env,&
113 qs_ks_env_type
114 USE qs_mo_types, ONLY: get_mo_set,&
115 mo_set_type
116 USE qs_rho_types, ONLY: qs_rho_get,&
117 qs_rho_type
118 USE task_list_types, ONLY: task_list_type
119 USE virial_types, ONLY: virial_type
120 USE xc, ONLY: xc_exc_calc,&
121 xc_vxc_pw_create1
122#include "./base/base_uses.f90"
123
124 IMPLICIT NONE
125
126 PRIVATE
127
128 LOGICAL, PARAMETER :: debug_this_module = .true.
129 CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'qs_ks_utils'
130
131 PUBLIC :: low_spin_roks, sic_explicit_orbitals, calc_v_sic_rspace, print_densities, &
132 print_detailed_energy, compute_matrix_vxc, sum_up_and_integrate, &
133 calculate_zmp_potential, get_embed_potential_energy
134
135CONTAINS
136
137! **************************************************************************************************
138!> \brief do ROKS calculations yielding low spin states
139!> \param energy ...
140!> \param qs_env ...
141!> \param dft_control ...
142!> \param do_hfx ...
143!> \param just_energy ...
144!> \param calculate_forces ...
145!> \param auxbas_pw_pool ...
146! **************************************************************************************************
147 SUBROUTINE low_spin_roks(energy, qs_env, dft_control, do_hfx, just_energy, &
148 calculate_forces, auxbas_pw_pool)
149
150 TYPE(qs_energy_type), POINTER :: energy
151 TYPE(qs_environment_type), POINTER :: qs_env
152 TYPE(dft_control_type), POINTER :: dft_control
153 LOGICAL, INTENT(IN) :: do_hfx, just_energy, calculate_forces
154 TYPE(pw_pool_type), POINTER :: auxbas_pw_pool
155
156 CHARACTER(*), PARAMETER :: routinen = 'low_spin_roks'
157
158 INTEGER :: handle, irep, ispin, iterm, k, k_alpha, &
159 k_beta, n_rep, nelectron, nspin, nterms
160 INTEGER, DIMENSION(:), POINTER :: ivec
161 INTEGER, DIMENSION(:, :, :), POINTER :: occupations
162 LOGICAL :: compute_virial, in_range, &
163 uniform_occupation
164 REAL(kind=dp) :: ehfx, exc
165 REAL(kind=dp), DIMENSION(3, 3) :: virial_xc_tmp
166 REAL(kind=dp), DIMENSION(:), POINTER :: energy_scaling, rvec, scaling
167 TYPE(cell_type), POINTER :: cell
168 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_h, matrix_hfx, matrix_p, mdummy, &
169 mo_derivs, rho_ao
170 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: matrix_p2
171 TYPE(dbcsr_type), POINTER :: dbcsr_deriv, fm_deriv, fm_scaled, &
172 mo_coeff
173 TYPE(hfx_type), DIMENSION(:, :), POINTER :: x_data
174 TYPE(mo_set_type), DIMENSION(:), POINTER :: mo_array
175 TYPE(mp_para_env_type), POINTER :: para_env
176 TYPE(pw_c1d_gs_type), DIMENSION(:), POINTER :: rho_g
177 TYPE(pw_env_type), POINTER :: pw_env
178 TYPE(pw_pool_type), POINTER :: xc_pw_pool
179 TYPE(pw_r3d_rs_type) :: work_v_rspace
180 TYPE(pw_r3d_rs_type), DIMENSION(:), POINTER :: rho_r, tau, vxc, vxc_tau
181 TYPE(qs_ks_env_type), POINTER :: ks_env
182 TYPE(qs_rho_type), POINTER :: rho
183 TYPE(section_vals_type), POINTER :: hfx_section, input, &
184 low_spin_roks_section, xc_section
185 TYPE(virial_type), POINTER :: virial
186
187 IF (.NOT. dft_control%low_spin_roks) RETURN
188
189 CALL timeset(routinen, handle)
190
191 NULLIFY (ks_env, rho_ao)
192
193 ! Test for not compatible options
194 IF (dft_control%qs_control%gapw .OR. dft_control%qs_control%gapw_xc) THEN
195 CALL cp_abort(__location__, "GAPW/GAPW_XC are not compatible with low spin ROKS method.")
196 END IF
197 IF (dft_control%do_admm) THEN
198 CALL cp_abort(__location__, "ADMM not compatible with low spin ROKS method.")
199 END IF
200 IF (dft_control%do_admm) THEN
201 IF (qs_env%admm_env%aux_exch_func /= do_admm_aux_exch_func_none) THEN
202 CALL cp_abort(__location__, "ADMM with XC correction functional "// &
203 "not compatible with low spin ROKS method.")
204 END IF
205 END IF
206 IF (dft_control%qs_control%semi_empirical .OR. dft_control%qs_control%dftb .OR. &
207 dft_control%qs_control%xtb) THEN
208 CALL cp_abort(__location__, "SE/xTB/DFTB are not compatible with low spin ROKS method.")
209 END IF
210
211 CALL get_qs_env(qs_env, &
212 ks_env=ks_env, &
213 mo_derivs=mo_derivs, &
214 mos=mo_array, &
215 rho=rho, &
216 pw_env=pw_env, &
217 input=input, &
218 cell=cell, &
219 virial=virial)
220
221 CALL qs_rho_get(rho, rho_ao=rho_ao)
222
223 compute_virial = virial%pv_calculate .AND. (.NOT. virial%pv_numer)
224 xc_section => section_vals_get_subs_vals(input, "DFT%XC")
225 hfx_section => section_vals_get_subs_vals(input, "DFT%XC%HF")
226
227 ! some assumptions need to be checked
228 ! we have two spins
229 cpassert(SIZE(mo_array, 1) == 2)
230 nspin = 2
231 ! we want uniform occupations
232 CALL get_mo_set(mo_set=mo_array(1), uniform_occupation=uniform_occupation)
233 cpassert(uniform_occupation)
234 CALL get_mo_set(mo_set=mo_array(2), mo_coeff_b=mo_coeff, uniform_occupation=uniform_occupation)
235 cpassert(uniform_occupation)
236 IF (do_hfx .AND. calculate_forces .AND. compute_virial) THEN
237 CALL cp_abort(__location__, "ROKS virial with HFX not available.")
238 END IF
239
240 NULLIFY (dbcsr_deriv)
241 CALL dbcsr_init_p(dbcsr_deriv)
242 CALL dbcsr_copy(dbcsr_deriv, mo_derivs(1)%matrix)
243 CALL dbcsr_set(dbcsr_deriv, 0.0_dp)
244
245 ! basic info
246 CALL get_mo_set(mo_set=mo_array(1), mo_coeff_b=mo_coeff)
247 CALL dbcsr_get_info(mo_coeff, nfullcols_total=k_alpha)
248 CALL get_mo_set(mo_set=mo_array(2), mo_coeff_b=mo_coeff)
249 CALL dbcsr_get_info(mo_coeff, nfullcols_total=k_beta)
250
251 ! read the input
252 low_spin_roks_section => section_vals_get_subs_vals(input, "DFT%LOW_SPIN_ROKS")
253
254 CALL section_vals_val_get(low_spin_roks_section, "ENERGY_SCALING", r_vals=rvec)
255 nterms = SIZE(rvec)
256 ALLOCATE (energy_scaling(nterms))
257 energy_scaling = rvec !? just wondering, should this add up to 1, in which case we should cpp?
258
259 CALL section_vals_val_get(low_spin_roks_section, "SPIN_CONFIGURATION", n_rep_val=n_rep)
260 cpassert(n_rep == nterms)
261 CALL section_vals_val_get(low_spin_roks_section, "SPIN_CONFIGURATION", i_rep_val=1, i_vals=ivec)
262 nelectron = SIZE(ivec)
263 cpassert(nelectron == k_alpha - k_beta)
264 ALLOCATE (occupations(2, nelectron, nterms))
265 occupations = 0
266 DO iterm = 1, nterms
267 CALL section_vals_val_get(low_spin_roks_section, "SPIN_CONFIGURATION", i_rep_val=iterm, i_vals=ivec)
268 cpassert(nelectron == SIZE(ivec))
269 in_range = all(ivec >= 1) .AND. all(ivec <= 2)
270 cpassert(in_range)
271 DO k = 1, nelectron
272 occupations(ivec(k), k, iterm) = 1
273 END DO
274 END DO
275
276 ! set up general data structures
277 ! density matrices, kohn-sham matrices
278
279 NULLIFY (matrix_p)
280 CALL dbcsr_allocate_matrix_set(matrix_p, nspin)
281 DO ispin = 1, nspin
282 ALLOCATE (matrix_p(ispin)%matrix)
283 CALL dbcsr_copy(matrix_p(ispin)%matrix, rho_ao(1)%matrix, &
284 name="density matrix low spin roks")
285 CALL dbcsr_set(matrix_p(ispin)%matrix, 0.0_dp)
286 END DO
287
288 NULLIFY (matrix_h)
289 CALL dbcsr_allocate_matrix_set(matrix_h, nspin)
290 DO ispin = 1, nspin
291 ALLOCATE (matrix_h(ispin)%matrix)
292 CALL dbcsr_copy(matrix_h(ispin)%matrix, rho_ao(1)%matrix, &
293 name="KS matrix low spin roks")
294 CALL dbcsr_set(matrix_h(ispin)%matrix, 0.0_dp)
295 END DO
296
297 IF (do_hfx) THEN
298 NULLIFY (matrix_hfx)
299 CALL dbcsr_allocate_matrix_set(matrix_hfx, nspin)
300 DO ispin = 1, nspin
301 ALLOCATE (matrix_hfx(ispin)%matrix)
302 CALL dbcsr_copy(matrix_hfx(ispin)%matrix, rho_ao(1)%matrix, &
303 name="HFX matrix low spin roks")
304 END DO
305 END IF
306
307 ! grids in real and g space for rho and vxc
308 ! tau functionals are not supported
309 NULLIFY (tau, vxc_tau, vxc)
310 CALL pw_env_get(pw_env, xc_pw_pool=xc_pw_pool)
311
312 ALLOCATE (rho_r(nspin))
313 ALLOCATE (rho_g(nspin))
314 DO ispin = 1, nspin
315 CALL auxbas_pw_pool%create_pw(rho_r(ispin))
316 CALL auxbas_pw_pool%create_pw(rho_g(ispin))
317 END DO
318 CALL auxbas_pw_pool%create_pw(work_v_rspace)
319
320 ! get mo matrices needed to construct the density matrices
321 ! we will base all on the alpha spin matrix, obviously possible in ROKS
322 CALL get_mo_set(mo_set=mo_array(1), mo_coeff_b=mo_coeff)
323 NULLIFY (fm_scaled, fm_deriv)
324 CALL dbcsr_init_p(fm_scaled)
325 CALL dbcsr_init_p(fm_deriv)
326 CALL dbcsr_copy(fm_scaled, mo_coeff)
327 CALL dbcsr_copy(fm_deriv, mo_coeff)
328
329 ALLOCATE (scaling(k_alpha))
330
331 ! for each term, add it with the given scaling factor to the energy, and compute the required derivatives
332 DO iterm = 1, nterms
333
334 DO ispin = 1, nspin
335 ! compute the proper density matrices with the required occupations
336 CALL dbcsr_set(matrix_p(ispin)%matrix, 0.0_dp)
337 scaling = 1.0_dp
338 scaling(k_alpha - nelectron + 1:k_alpha) = occupations(ispin, :, iterm)
339 CALL dbcsr_copy(fm_scaled, mo_coeff)
340 CALL dbcsr_scale_by_vector(fm_scaled, scaling, side='right')
341 CALL dbcsr_multiply('n', 't', 1.0_dp, mo_coeff, fm_scaled, &
342 0.0_dp, matrix_p(ispin)%matrix, retain_sparsity=.true.)
343 ! compute the densities on the grid
344 CALL calculate_rho_elec(matrix_p=matrix_p(ispin)%matrix, &
345 rho=rho_r(ispin), rho_gspace=rho_g(ispin), &
346 ks_env=ks_env)
347 END DO
348
349 ! compute the exchange energies / potential if needed
350 IF (just_energy) THEN
351 exc = xc_exc_calc(rho_r=rho_r, rho_g=rho_g, tau=tau, xc_section=xc_section, &
352 pw_pool=xc_pw_pool)
353 ELSE
354 cpassert(.NOT. compute_virial)
355 CALL xc_vxc_pw_create1(vxc_rho=vxc, rho_r=rho_r, &
356 rho_g=rho_g, tau=tau, vxc_tau=vxc_tau, exc=exc, xc_section=xc_section, &
357 pw_pool=xc_pw_pool, compute_virial=.false., virial_xc=virial_xc_tmp)
358 END IF
359
360 energy%exc = energy%exc + energy_scaling(iterm)*exc
361
362 IF (do_hfx) THEN
363 ! Add Hartree-Fock contribution
364 DO ispin = 1, nspin
365 CALL dbcsr_set(matrix_hfx(ispin)%matrix, 0.0_dp)
366 END DO
367 ehfx = energy%ex
368 CALL tddft_hfx_matrix(matrix_hfx, matrix_p, qs_env, &
369 recalc_integrals=.false., update_energy=.true.)
370 energy%ex = ehfx + energy_scaling(iterm)*energy%ex
371 END IF
372
373 ! add the corresponding derivatives to the MO derivatives
374 IF (.NOT. just_energy) THEN
375 ! get the potential in matrix form
376 DO ispin = 1, nspin
377 CALL dbcsr_set(matrix_h(ispin)%matrix, 0.0_dp)
378 ! use a work_v_rspace
379 CALL pw_axpy(vxc(ispin), work_v_rspace, energy_scaling(iterm)*vxc(ispin)%pw_grid%dvol, 0.0_dp)
380 CALL integrate_v_rspace(v_rspace=work_v_rspace, pmat=matrix_p(ispin), hmat=matrix_h(ispin), &
381 qs_env=qs_env, calculate_forces=calculate_forces)
382 CALL auxbas_pw_pool%give_back_pw(vxc(ispin))
383 END DO
384 DEALLOCATE (vxc)
385
386 IF (do_hfx) THEN
387 ! add HFX contribution
388 DO ispin = 1, nspin
389 CALL dbcsr_add(matrix_h(ispin)%matrix, matrix_hfx(ispin)%matrix, &
390 1.0_dp, energy_scaling(iterm))
391 END DO
392 IF (calculate_forces) THEN
393 CALL get_qs_env(qs_env, x_data=x_data, para_env=para_env)
394 IF (x_data(1, 1)%n_rep_hf /= 1) THEN
395 CALL cp_abort(__location__, "Multiple HFX section forces not compatible "// &
396 "with low spin ROKS method.")
397 END IF
398 IF (x_data(1, 1)%do_hfx_ri) THEN
399 CALL cp_abort(__location__, "HFX_RI forces not compatible with low spin ROKS method.")
400 ELSE
401 irep = 1
402 NULLIFY (mdummy)
403 matrix_p2(1:nspin, 1:1) => matrix_p(1:nspin)
404 CALL derivatives_four_center(qs_env, matrix_p2, mdummy, hfx_section, para_env, &
405 irep, compute_virial, &
406 adiabatic_rescale_factor=energy_scaling(iterm))
407 END IF
408 END IF
409
410 END IF
411
412 ! add this to the mo_derivs, again based on the alpha mo_coeff
413 DO ispin = 1, nspin
414 CALL dbcsr_multiply('n', 'n', 1.0_dp, matrix_h(ispin)%matrix, mo_coeff, &
415 0.0_dp, dbcsr_deriv, last_column=k_alpha)
416
417 scaling = 1.0_dp
418 scaling(k_alpha - nelectron + 1:k_alpha) = occupations(ispin, :, iterm)
419 CALL dbcsr_scale_by_vector(dbcsr_deriv, scaling, side='right')
420 CALL dbcsr_add(mo_derivs(1)%matrix, dbcsr_deriv, 1.0_dp, 1.0_dp)
421 END DO
422
423 END IF
424
425 END DO
426
427 ! release allocated memory
428 DO ispin = 1, nspin
429 CALL auxbas_pw_pool%give_back_pw(rho_r(ispin))
430 CALL auxbas_pw_pool%give_back_pw(rho_g(ispin))
431 END DO
432 DEALLOCATE (rho_r, rho_g)
433 CALL dbcsr_deallocate_matrix_set(matrix_p)
434 CALL dbcsr_deallocate_matrix_set(matrix_h)
435 IF (do_hfx) THEN
436 CALL dbcsr_deallocate_matrix_set(matrix_hfx)
437 END IF
438
439 CALL auxbas_pw_pool%give_back_pw(work_v_rspace)
440
441 CALL dbcsr_release_p(fm_deriv)
442 CALL dbcsr_release_p(fm_scaled)
443
444 DEALLOCATE (occupations)
445 DEALLOCATE (energy_scaling)
446 DEALLOCATE (scaling)
447
448 CALL dbcsr_release_p(dbcsr_deriv)
449
450 CALL timestop(handle)
451
452 END SUBROUTINE low_spin_roks
453! **************************************************************************************************
454!> \brief do sic calculations on explicit orbitals
455!> \param energy ...
456!> \param qs_env ...
457!> \param dft_control ...
458!> \param poisson_env ...
459!> \param just_energy ...
460!> \param calculate_forces ...
461!> \param auxbas_pw_pool ...
462! **************************************************************************************************
463 SUBROUTINE sic_explicit_orbitals(energy, qs_env, dft_control, poisson_env, just_energy, &
464 calculate_forces, auxbas_pw_pool)
465
466 TYPE(qs_energy_type), POINTER :: energy
467 TYPE(qs_environment_type), POINTER :: qs_env
468 TYPE(dft_control_type), POINTER :: dft_control
469 TYPE(pw_poisson_type), POINTER :: poisson_env
470 LOGICAL, INTENT(IN) :: just_energy, calculate_forces
471 TYPE(pw_pool_type), POINTER :: auxbas_pw_pool
472
473 CHARACTER(*), PARAMETER :: routinen = 'sic_explicit_orbitals'
474
475 INTEGER :: handle, i, iorb, k_alpha, k_beta, norb
476 INTEGER, ALLOCATABLE, DIMENSION(:, :) :: sic_orbital_list
477 LOGICAL :: compute_virial, uniform_occupation
478 REAL(kind=dp) :: ener, exc
479 REAL(kind=dp), DIMENSION(3, 3) :: virial_xc_tmp
480 TYPE(cell_type), POINTER :: cell
481 TYPE(cp_fm_struct_type), POINTER :: fm_struct_tmp
482 TYPE(cp_fm_type) :: matrix_hv, matrix_v
483 TYPE(cp_fm_type), ALLOCATABLE, DIMENSION(:) :: mo_derivs_local
484 TYPE(cp_fm_type), POINTER :: mo_coeff
485 TYPE(dbcsr_p_type) :: orb_density_matrix_p, orb_h_p
486 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: mo_derivs, rho_ao, tmp_dbcsr
487 TYPE(dbcsr_type), POINTER :: orb_density_matrix, orb_h
488 TYPE(mo_set_type), DIMENSION(:), POINTER :: mo_array
489 TYPE(pw_c1d_gs_type) :: work_v_gspace
490 TYPE(pw_c1d_gs_type), DIMENSION(:), POINTER :: rho_g
491 TYPE(pw_c1d_gs_type), TARGET :: orb_rho_g, tmp_g
492 TYPE(pw_env_type), POINTER :: pw_env
493 TYPE(pw_pool_type), POINTER :: xc_pw_pool
494 TYPE(pw_r3d_rs_type) :: work_v_rspace
495 TYPE(pw_r3d_rs_type), DIMENSION(:), POINTER :: rho_r, tau, vxc, vxc_tau
496 TYPE(pw_r3d_rs_type), TARGET :: orb_rho_r, tmp_r
497 TYPE(qs_ks_env_type), POINTER :: ks_env
498 TYPE(qs_rho_type), POINTER :: rho
499 TYPE(section_vals_type), POINTER :: input, xc_section
500 TYPE(virial_type), POINTER :: virial
501
502 IF (dft_control%sic_method_id .NE. sic_eo) RETURN
503
504 CALL timeset(routinen, handle)
505
506 NULLIFY (tau, vxc_tau, mo_derivs, ks_env, rho_ao)
507
508 ! generate the lists of orbitals that need sic treatment
509 CALL get_qs_env(qs_env, &
510 ks_env=ks_env, &
511 mo_derivs=mo_derivs, &
512 mos=mo_array, &
513 rho=rho, &
514 pw_env=pw_env, &
515 input=input, &
516 cell=cell, &
517 virial=virial)
518
519 CALL qs_rho_get(rho, rho_ao=rho_ao)
520
521 compute_virial = virial%pv_calculate .AND. (.NOT. virial%pv_numer)
522 xc_section => section_vals_get_subs_vals(input, "DFT%XC")
523
524 DO i = 1, SIZE(mo_array) !fm->dbcsr
525 IF (mo_array(i)%use_mo_coeff_b) THEN !fm->dbcsr
526 CALL copy_dbcsr_to_fm(mo_array(i)%mo_coeff_b, &
527 mo_array(i)%mo_coeff) !fm->dbcsr
528 END IF !fm->dbcsr
529 END DO !fm->dbcsr
530
531 CALL pw_env_get(pw_env, xc_pw_pool=xc_pw_pool)
532
533 ! we have two spins
534 cpassert(SIZE(mo_array, 1) == 2)
535 ! we want uniform occupations
536 CALL get_mo_set(mo_set=mo_array(1), uniform_occupation=uniform_occupation)
537 cpassert(uniform_occupation)
538 CALL get_mo_set(mo_set=mo_array(2), mo_coeff=mo_coeff, uniform_occupation=uniform_occupation)
539 cpassert(uniform_occupation)
540
541 NULLIFY (tmp_dbcsr)
542 CALL dbcsr_allocate_matrix_set(tmp_dbcsr, SIZE(mo_derivs, 1))
543 DO i = 1, SIZE(mo_derivs, 1) !fm->dbcsr
544 !
545 NULLIFY (tmp_dbcsr(i)%matrix)
546 CALL dbcsr_init_p(tmp_dbcsr(i)%matrix)
547 CALL dbcsr_copy(tmp_dbcsr(i)%matrix, mo_derivs(i)%matrix)
548 CALL dbcsr_set(tmp_dbcsr(i)%matrix, 0.0_dp)
549 END DO !fm->dbcsr
550
551 k_alpha = 0; k_beta = 0
552 SELECT CASE (dft_control%sic_list_id)
553 CASE (sic_list_all)
554
555 CALL get_mo_set(mo_set=mo_array(1), mo_coeff=mo_coeff)
556 CALL cp_fm_get_info(mo_coeff, ncol_global=k_alpha)
557
558 IF (SIZE(mo_array, 1) > 1) THEN
559 CALL get_mo_set(mo_set=mo_array(2), mo_coeff=mo_coeff)
560 CALL cp_fm_get_info(mo_coeff, ncol_global=k_beta)
561 END IF
562
563 norb = k_alpha + k_beta
564 ALLOCATE (sic_orbital_list(3, norb))
565
566 iorb = 0
567 DO i = 1, k_alpha
568 iorb = iorb + 1
569 sic_orbital_list(1, iorb) = 1
570 sic_orbital_list(2, iorb) = i
571 sic_orbital_list(3, iorb) = 1
572 END DO
573 DO i = 1, k_beta
574 iorb = iorb + 1
575 sic_orbital_list(1, iorb) = 2
576 sic_orbital_list(2, iorb) = i
577 IF (SIZE(mo_derivs, 1) == 1) THEN
578 sic_orbital_list(3, iorb) = 1
579 ELSE
580 sic_orbital_list(3, iorb) = 2
581 END IF
582 END DO
583
584 CASE (sic_list_unpaired)
585 ! we have two spins
586 cpassert(SIZE(mo_array, 1) == 2)
587 ! we have them restricted
588 cpassert(SIZE(mo_derivs, 1) == 1)
589 cpassert(dft_control%restricted)
590
591 CALL get_mo_set(mo_set=mo_array(1), mo_coeff=mo_coeff)
592 CALL cp_fm_get_info(mo_coeff, ncol_global=k_alpha)
593
594 CALL get_mo_set(mo_set=mo_array(2), mo_coeff=mo_coeff)
595 CALL cp_fm_get_info(mo_coeff, ncol_global=k_beta)
596
597 norb = k_alpha - k_beta
598 ALLOCATE (sic_orbital_list(3, norb))
599
600 iorb = 0
601 DO i = k_beta + 1, k_alpha
602 iorb = iorb + 1
603 sic_orbital_list(1, iorb) = 1
604 sic_orbital_list(2, iorb) = i
605 ! we are guaranteed to be restricted
606 sic_orbital_list(3, iorb) = 1
607 END DO
608
609 CASE DEFAULT
610 cpabort("")
611 END SELECT
612
613 ! data needed for each of the orbs
614 CALL auxbas_pw_pool%create_pw(orb_rho_r)
615 CALL auxbas_pw_pool%create_pw(tmp_r)
616 CALL auxbas_pw_pool%create_pw(orb_rho_g)
617 CALL auxbas_pw_pool%create_pw(tmp_g)
618 CALL auxbas_pw_pool%create_pw(work_v_gspace)
619 CALL auxbas_pw_pool%create_pw(work_v_rspace)
620
621 ALLOCATE (orb_density_matrix)
622 CALL dbcsr_copy(orb_density_matrix, rho_ao(1)%matrix, &
623 name="orb_density_matrix")
624 CALL dbcsr_set(orb_density_matrix, 0.0_dp)
625 orb_density_matrix_p%matrix => orb_density_matrix
626
627 ALLOCATE (orb_h)
628 CALL dbcsr_copy(orb_h, rho_ao(1)%matrix, &
629 name="orb_density_matrix")
630 CALL dbcsr_set(orb_h, 0.0_dp)
631 orb_h_p%matrix => orb_h
632
633 CALL get_mo_set(mo_set=mo_array(1), mo_coeff=mo_coeff)
634
635 CALL cp_fm_struct_create(fm_struct_tmp, ncol_global=1, &
636 template_fmstruct=mo_coeff%matrix_struct)
637 CALL cp_fm_create(matrix_v, fm_struct_tmp, name="matrix_v")
638 CALL cp_fm_create(matrix_hv, fm_struct_tmp, name="matrix_hv")
639 CALL cp_fm_struct_release(fm_struct_tmp)
640
641 ALLOCATE (mo_derivs_local(SIZE(mo_array, 1)))
642 DO i = 1, SIZE(mo_array, 1)
643 CALL get_mo_set(mo_set=mo_array(i), mo_coeff=mo_coeff)
644 CALL cp_fm_create(mo_derivs_local(i), mo_coeff%matrix_struct)
645 END DO
646
647 ALLOCATE (rho_r(2))
648 rho_r(1) = orb_rho_r
649 rho_r(2) = tmp_r
650 CALL pw_zero(tmp_r)
651
652 ALLOCATE (rho_g(2))
653 rho_g(1) = orb_rho_g
654 rho_g(2) = tmp_g
655 CALL pw_zero(tmp_g)
656
657 NULLIFY (vxc)
658 ! now apply to SIC correction to each selected orbital
659 DO iorb = 1, norb
660 ! extract the proper orbital from the mo_coeff
661 CALL get_mo_set(mo_set=mo_array(sic_orbital_list(1, iorb)), mo_coeff=mo_coeff)
662 CALL cp_fm_to_fm(mo_coeff, matrix_v, 1, sic_orbital_list(2, iorb), 1)
663
664 ! construct the density matrix and the corresponding density
665 CALL dbcsr_set(orb_density_matrix, 0.0_dp)
666 CALL cp_dbcsr_plus_fm_fm_t(orb_density_matrix, matrix_v=matrix_v, ncol=1, &
667 alpha=1.0_dp)
668
669 CALL calculate_rho_elec(matrix_p=orb_density_matrix, &
670 rho=orb_rho_r, rho_gspace=orb_rho_g, &
671 ks_env=ks_env)
672
673 ! compute the energy functional for this orbital and its derivative
674
675 CALL pw_poisson_solve(poisson_env, orb_rho_g, ener, work_v_gspace)
676 ! no PBC correction is done here, see "calc_v_sic_rspace" for SIC methods
677 ! with PBC aware corrections
678 energy%hartree = energy%hartree - dft_control%sic_scaling_a*ener
679 IF (.NOT. just_energy) THEN
680 CALL pw_transfer(work_v_gspace, work_v_rspace)
681 CALL pw_scale(work_v_rspace, -dft_control%sic_scaling_a*work_v_rspace%pw_grid%dvol)
682 CALL dbcsr_set(orb_h, 0.0_dp)
683 END IF
684
685 IF (just_energy) THEN
686 exc = xc_exc_calc(rho_r=rho_r, rho_g=rho_g, tau=tau, xc_section=xc_section, &
687 pw_pool=xc_pw_pool)
688 ELSE
689 cpassert(.NOT. compute_virial)
690 CALL xc_vxc_pw_create1(vxc_rho=vxc, rho_r=rho_r, &
691 rho_g=rho_g, tau=tau, vxc_tau=vxc_tau, exc=exc, xc_section=xc_section, &
692 pw_pool=xc_pw_pool, compute_virial=compute_virial, virial_xc=virial_xc_tmp)
693 ! add to the existing work_v_rspace
694 CALL pw_axpy(vxc(1), work_v_rspace, -dft_control%sic_scaling_b*vxc(1)%pw_grid%dvol)
695 END IF
696 energy%exc = energy%exc - dft_control%sic_scaling_b*exc
697
698 IF (.NOT. just_energy) THEN
699 ! note, orb_h (which is being pointed to with orb_h_p) is zeroed above
700 CALL integrate_v_rspace(v_rspace=work_v_rspace, pmat=orb_density_matrix_p, hmat=orb_h_p, &
701 qs_env=qs_env, calculate_forces=calculate_forces)
702
703 ! add this to the mo_derivs
704 CALL cp_dbcsr_sm_fm_multiply(orb_h, matrix_v, matrix_hv, 1)
705 ! silly trick, copy to an array of the right size and add to mo_derivs
706 CALL cp_fm_set_all(mo_derivs_local(sic_orbital_list(3, iorb)), 0.0_dp)
707 CALL cp_fm_to_fm(matrix_hv, mo_derivs_local(sic_orbital_list(3, iorb)), 1, 1, sic_orbital_list(2, iorb))
708 CALL copy_fm_to_dbcsr(mo_derivs_local(sic_orbital_list(3, iorb)), &
709 tmp_dbcsr(sic_orbital_list(3, iorb))%matrix)
710 CALL dbcsr_add(mo_derivs(sic_orbital_list(3, iorb))%matrix, &
711 tmp_dbcsr(sic_orbital_list(3, iorb))%matrix, 1.0_dp, 1.0_dp)
712 !
713 ! need to deallocate vxc
714 CALL xc_pw_pool%give_back_pw(vxc(1))
715 CALL xc_pw_pool%give_back_pw(vxc(2))
716 DEALLOCATE (vxc)
717
718 END IF
719
720 END DO
721
722 CALL auxbas_pw_pool%give_back_pw(orb_rho_r)
723 CALL auxbas_pw_pool%give_back_pw(tmp_r)
724 CALL auxbas_pw_pool%give_back_pw(orb_rho_g)
725 CALL auxbas_pw_pool%give_back_pw(tmp_g)
726 CALL auxbas_pw_pool%give_back_pw(work_v_gspace)
727 CALL auxbas_pw_pool%give_back_pw(work_v_rspace)
728
729 CALL dbcsr_deallocate_matrix(orb_density_matrix)
730 CALL dbcsr_deallocate_matrix(orb_h)
731 CALL cp_fm_release(matrix_v)
732 CALL cp_fm_release(matrix_hv)
733 CALL cp_fm_release(mo_derivs_local)
734 DEALLOCATE (rho_r)
735 DEALLOCATE (rho_g)
736
737 CALL dbcsr_deallocate_matrix_set(tmp_dbcsr) !fm->dbcsr
738
739 CALL timestop(handle)
740
741 END SUBROUTINE sic_explicit_orbitals
742
743! **************************************************************************************************
744!> \brief do sic calculations on the spin density
745!> \param v_sic_rspace ...
746!> \param energy ...
747!> \param qs_env ...
748!> \param dft_control ...
749!> \param rho ...
750!> \param poisson_env ...
751!> \param just_energy ...
752!> \param calculate_forces ...
753!> \param auxbas_pw_pool ...
754! **************************************************************************************************
755 SUBROUTINE calc_v_sic_rspace(v_sic_rspace, energy, &
756 qs_env, dft_control, rho, poisson_env, just_energy, &
757 calculate_forces, auxbas_pw_pool)
758
759 TYPE(pw_r3d_rs_type), POINTER :: v_sic_rspace
760 TYPE(qs_energy_type), POINTER :: energy
761 TYPE(qs_environment_type), POINTER :: qs_env
762 TYPE(dft_control_type), POINTER :: dft_control
763 TYPE(qs_rho_type), POINTER :: rho
764 TYPE(pw_poisson_type), POINTER :: poisson_env
765 LOGICAL, INTENT(IN) :: just_energy, calculate_forces
766 TYPE(pw_pool_type), POINTER :: auxbas_pw_pool
767
768 INTEGER :: i, nelec, nelec_a, nelec_b, nforce
769 REAL(kind=dp) :: ener, full_scaling, scaling
770 REAL(kind=dp), ALLOCATABLE, DIMENSION(:, :) :: store_forces
771 TYPE(mo_set_type), DIMENSION(:), POINTER :: mo_array
772 TYPE(pw_c1d_gs_type) :: work_rho, work_v
773 TYPE(pw_c1d_gs_type), DIMENSION(:), POINTER :: rho_g
774 TYPE(qs_force_type), DIMENSION(:), POINTER :: force
775
776 NULLIFY (mo_array, rho_g)
777
778 IF (dft_control%sic_method_id == sic_none) RETURN
779 IF (dft_control%sic_method_id == sic_eo) RETURN
780
781 IF (dft_control%qs_control%gapw) &
782 cpabort("sic and GAPW not yet compatible")
783
784 ! OK, right now we like two spins to do sic, could be relaxed for AD
785 cpassert(dft_control%nspins == 2)
786
787 CALL auxbas_pw_pool%create_pw(work_rho)
788 CALL auxbas_pw_pool%create_pw(work_v)
789
790 CALL qs_rho_get(rho, rho_g=rho_g)
791
792 ! Hartree sic corrections
793 SELECT CASE (dft_control%sic_method_id)
794 CASE (sic_mauri_us, sic_mauri_spz)
795 CALL pw_copy(rho_g(1), work_rho)
796 CALL pw_axpy(rho_g(2), work_rho, alpha=-1._dp)
797 CALL pw_poisson_solve(poisson_env, work_rho, ener, work_v)
798 CASE (sic_ad)
799 ! find out how many elecs we have
800 CALL get_qs_env(qs_env, mos=mo_array)
801 CALL get_mo_set(mo_set=mo_array(1), nelectron=nelec_a)
802 CALL get_mo_set(mo_set=mo_array(2), nelectron=nelec_b)
803 nelec = nelec_a + nelec_b
804 CALL pw_copy(rho_g(1), work_rho)
805 CALL pw_axpy(rho_g(2), work_rho)
806 scaling = 1.0_dp/real(nelec, kind=dp)
807 CALL pw_scale(work_rho, scaling)
808 CALL pw_poisson_solve(poisson_env, work_rho, ener, work_v)
809 CASE DEFAULT
810 cpabort("Unknown sic method id")
811 END SELECT
812
813 ! Correct for DDAP charges (if any)
814 ! storing whatever force might be there from previous decoupling
815 IF (calculate_forces) THEN
816 CALL get_qs_env(qs_env=qs_env, force=force)
817 nforce = 0
818 DO i = 1, SIZE(force)
819 nforce = nforce + SIZE(force(i)%ch_pulay, 2)
820 END DO
821 ALLOCATE (store_forces(3, nforce))
822 nforce = 0
823 DO i = 1, SIZE(force)
824 store_forces(1:3, nforce + 1:nforce + SIZE(force(i)%ch_pulay, 2)) = force(i)%ch_pulay(:, :)
825 force(i)%ch_pulay(:, :) = 0.0_dp
826 nforce = nforce + SIZE(force(i)%ch_pulay, 2)
827 END DO
828 END IF
829
830 CALL cp_ddapc_apply_cd(qs_env, &
831 work_rho, &
832 ener, &
833 v_hartree_gspace=work_v, &
834 calculate_forces=calculate_forces, &
835 itype_of_density="SPIN")
836
837 SELECT CASE (dft_control%sic_method_id)
838 CASE (sic_mauri_us, sic_mauri_spz)
839 full_scaling = -dft_control%sic_scaling_a
840 CASE (sic_ad)
841 full_scaling = -dft_control%sic_scaling_a*nelec
842 CASE DEFAULT
843 cpabort("Unknown sic method id")
844 END SELECT
845 energy%hartree = energy%hartree + full_scaling*ener
846
847 ! add scaled forces, restoring the old
848 IF (calculate_forces) THEN
849 nforce = 0
850 DO i = 1, SIZE(force)
851 force(i)%ch_pulay(:, :) = force(i)%ch_pulay(:, :)*full_scaling + &
852 store_forces(1:3, nforce + 1:nforce + SIZE(force(i)%ch_pulay, 2))
853 nforce = nforce + SIZE(force(i)%ch_pulay, 2)
854 END DO
855 END IF
856
857 IF (.NOT. just_energy) THEN
858 ALLOCATE (v_sic_rspace)
859 CALL auxbas_pw_pool%create_pw(v_sic_rspace)
860 CALL pw_transfer(work_v, v_sic_rspace)
861 ! also take into account the scaling (in addition to the volume element)
862 CALL pw_scale(v_sic_rspace, &
863 dft_control%sic_scaling_a*v_sic_rspace%pw_grid%dvol)
864 END IF
865
866 CALL auxbas_pw_pool%give_back_pw(work_rho)
867 CALL auxbas_pw_pool%give_back_pw(work_v)
868
869 END SUBROUTINE calc_v_sic_rspace
870
871! **************************************************************************************************
872!> \brief ...
873!> \param qs_env ...
874!> \param rho ...
875! **************************************************************************************************
876 SUBROUTINE print_densities(qs_env, rho)
877 TYPE(qs_environment_type), POINTER :: qs_env
878 TYPE(qs_rho_type), POINTER :: rho
879
880 INTEGER :: img, ispin, n_electrons, output_unit
881 REAL(dp) :: tot1_h, tot1_s, tot_rho_r, trace, &
882 trace_tmp
883 REAL(kind=dp), DIMENSION(:), POINTER :: tot_rho_r_arr
884 TYPE(cell_type), POINTER :: cell
885 TYPE(cp_logger_type), POINTER :: logger
886 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: matrix_s, rho_ao
887 TYPE(dft_control_type), POINTER :: dft_control
888 TYPE(qs_charges_type), POINTER :: qs_charges
889 TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
890 TYPE(section_vals_type), POINTER :: input, scf_section
891
892 NULLIFY (qs_charges, qs_kind_set, cell, input, logger, scf_section, matrix_s, &
893 dft_control, tot_rho_r_arr, rho_ao)
894
895 logger => cp_get_default_logger()
896
897 CALL get_qs_env(qs_env, &
898 qs_kind_set=qs_kind_set, &
899 cell=cell, qs_charges=qs_charges, &
900 input=input, &
901 matrix_s_kp=matrix_s, &
902 dft_control=dft_control)
903
904 CALL get_qs_kind_set(qs_kind_set, nelectron=n_electrons)
905
906 scf_section => section_vals_get_subs_vals(input, "DFT%SCF")
907 output_unit = cp_print_key_unit_nr(logger, scf_section, "PRINT%TOTAL_DENSITIES", &
908 extension=".scfLog")
909
910 CALL qs_rho_get(rho, tot_rho_r=tot_rho_r_arr, rho_ao_kp=rho_ao)
911 n_electrons = n_electrons - dft_control%charge
912 tot_rho_r = accurate_sum(tot_rho_r_arr)
913
914 trace = 0
915 IF (btest(cp_print_key_should_output(logger%iter_info, scf_section, "PRINT%TOTAL_DENSITIES"), cp_p_file)) THEN
916 DO ispin = 1, dft_control%nspins
917 DO img = 1, dft_control%nimages
918 CALL dbcsr_dot(rho_ao(ispin, img)%matrix, matrix_s(1, img)%matrix, trace_tmp)
919 trace = trace + trace_tmp
920 END DO
921 END DO
922 END IF
923
924 IF (output_unit > 0) THEN
925 WRITE (unit=output_unit, fmt="(/,T3,A,T41,F20.10)") "Trace(PS):", trace
926 WRITE (unit=output_unit, fmt="((T3,A,T41,2F20.10))") &
927 "Electronic density on regular grids: ", &
928 tot_rho_r, &
929 tot_rho_r + &
930 REAL(n_electrons, dp), &
931 "Core density on regular grids:", &
932 qs_charges%total_rho_core_rspace, &
933 qs_charges%total_rho_core_rspace - REAL(n_electrons + dft_control%charge, dp)
934 END IF
935 IF (dft_control%qs_control%gapw) THEN
936 tot1_h = qs_charges%total_rho1_hard(1)
937 tot1_s = qs_charges%total_rho1_soft(1)
938 DO ispin = 2, dft_control%nspins
939 tot1_h = tot1_h + qs_charges%total_rho1_hard(ispin)
940 tot1_s = tot1_s + qs_charges%total_rho1_soft(ispin)
941 END DO
942 IF (output_unit > 0) THEN
943 WRITE (unit=output_unit, fmt="((T3,A,T41,2F20.10))") &
944 "Hard and soft densities (Lebedev):", &
945 tot1_h, tot1_s
946 WRITE (unit=output_unit, fmt="(T3,A,T41,F20.10)") &
947 "Total Rho_soft + Rho1_hard - Rho1_soft (r-space): ", &
948 tot_rho_r + tot1_h - tot1_s, &
949 "Total charge density (r-space): ", &
950 tot_rho_r + tot1_h - tot1_s &
951 + qs_charges%total_rho_core_rspace, &
952 "Total Rho_soft + Rho0_soft (g-space):", &
953 qs_charges%total_rho_gspace
954 END IF
955 qs_charges%background = tot_rho_r + tot1_h - tot1_s + &
956 qs_charges%total_rho_core_rspace
957 ELSE IF (dft_control%qs_control%gapw_xc) THEN
958 tot1_h = qs_charges%total_rho1_hard(1)
959 tot1_s = qs_charges%total_rho1_soft(1)
960 DO ispin = 2, dft_control%nspins
961 tot1_h = tot1_h + qs_charges%total_rho1_hard(ispin)
962 tot1_s = tot1_s + qs_charges%total_rho1_soft(ispin)
963 END DO
964 IF (output_unit > 0) THEN
965 WRITE (unit=output_unit, fmt="(/,(T3,A,T41,2F20.10))") &
966 "Hard and soft densities (Lebedev):", &
967 tot1_h, tot1_s
968 WRITE (unit=output_unit, fmt="(T3,A,T41,F20.10)") &
969 "Total Rho_soft + Rho1_hard - Rho1_soft (r-space): ", &
970 accurate_sum(tot_rho_r_arr) + tot1_h - tot1_s
971 END IF
972 qs_charges%background = tot_rho_r + &
973 qs_charges%total_rho_core_rspace
974 ELSE
975 IF (output_unit > 0) THEN
976 WRITE (unit=output_unit, fmt="(T3,A,T41,F20.10)") &
977 "Total charge density on r-space grids: ", &
978 tot_rho_r + &
979 qs_charges%total_rho_core_rspace, &
980 "Total charge density g-space grids: ", &
981 qs_charges%total_rho_gspace
982 END IF
983 qs_charges%background = tot_rho_r + &
984 qs_charges%total_rho_core_rspace
985 END IF
986 IF (output_unit > 0) WRITE (unit=output_unit, fmt="()")
987 qs_charges%background = qs_charges%background/cell%deth
988
989 CALL cp_print_key_finished_output(output_unit, logger, scf_section, &
990 "PRINT%TOTAL_DENSITIES")
991
992 END SUBROUTINE print_densities
993
994! **************************************************************************************************
995!> \brief Print detailed energies
996!>
997!> \param qs_env ...
998!> \param dft_control ...
999!> \param input ...
1000!> \param energy ...
1001!> \param mulliken_order_p ...
1002!> \par History
1003!> refactoring 04.03.2011 [MI]
1004!> \author
1005! **************************************************************************************************
1006 SUBROUTINE print_detailed_energy(qs_env, dft_control, input, energy, mulliken_order_p)
1007
1008 TYPE(qs_environment_type), POINTER :: qs_env
1009 TYPE(dft_control_type), POINTER :: dft_control
1010 TYPE(section_vals_type), POINTER :: input
1011 TYPE(qs_energy_type), POINTER :: energy
1012 REAL(kind=dp), INTENT(IN) :: mulliken_order_p
1013
1014 INTEGER :: bc, n, output_unit, psolver
1015 REAL(kind=dp) :: ddapc_order_p, implicit_ps_ehartree, &
1016 s2_order_p
1017 TYPE(cp_logger_type), POINTER :: logger
1018 TYPE(pw_env_type), POINTER :: pw_env
1019
1020 logger => cp_get_default_logger()
1021
1022 NULLIFY (pw_env)
1023 CALL get_qs_env(qs_env=qs_env, pw_env=pw_env)
1024 psolver = pw_env%poisson_env%parameters%solver
1025
1026 output_unit = cp_print_key_unit_nr(logger, input, "DFT%SCF%PRINT%DETAILED_ENERGY", &
1027 extension=".scfLog")
1028 IF (output_unit > 0) THEN
1029 IF (dft_control%do_admm) THEN
1030 WRITE (unit=output_unit, fmt="((T3,A,T60,F20.10))") &
1031 "Wfn fit exchange-correlation energy: ", energy%exc_aux_fit
1032 IF (dft_control%qs_control%gapw .OR. dft_control%qs_control%gapw_xc) THEN
1033 WRITE (unit=output_unit, fmt="((T3,A,T60,F20.10))") &
1034 "Wfn fit soft/hard atomic rho1 Exc contribution: ", energy%exc1_aux_fit
1035 END IF
1036 END IF
1037 IF (dft_control%do_admm) THEN
1038 IF (psolver .EQ. pw_poisson_implicit) THEN
1039 implicit_ps_ehartree = pw_env%poisson_env%implicit_env%ehartree
1040 bc = pw_env%poisson_env%parameters%ps_implicit_params%boundary_condition
1041 SELECT CASE (bc)
1042 CASE (mixed_periodic_bc, mixed_bc)
1043 WRITE (unit=output_unit, fmt="(/,(T3,A,T61,F20.10))") &
1044 "Core Hamiltonian energy: ", energy%core, &
1045 "Hartree energy: ", implicit_ps_ehartree, &
1046 "Electric enthalpy: ", energy%hartree, &
1047 "Exchange-correlation energy: ", energy%exc + energy%exc_aux_fit
1048 CASE (periodic_bc, neumann_bc)
1049 WRITE (unit=output_unit, fmt="(/,(T3,A,T61,F20.10))") &
1050 "Core Hamiltonian energy: ", energy%core, &
1051 "Hartree energy: ", energy%hartree, &
1052 "Exchange-correlation energy: ", energy%exc + energy%exc_aux_fit
1053 END SELECT
1054 ELSE
1055 WRITE (unit=output_unit, fmt="(/,(T3,A,T61,F20.10))") &
1056 "Core Hamiltonian energy: ", energy%core, &
1057 "Hartree energy: ", energy%hartree, &
1058 "Exchange-correlation energy: ", energy%exc + energy%exc_aux_fit
1059 END IF
1060 ELSE
1061!ZMP to print some variables at each step
1062 IF (dft_control%apply_external_density) THEN
1063 WRITE (unit=output_unit, fmt="(/,(T3,A,T61,F20.10))") &
1064 "DOING ZMP CALCULATION FROM EXTERNAL DENSITY "
1065 WRITE (unit=output_unit, fmt="(/,(T3,A,T61,F20.10))") &
1066 "Core Hamiltonian energy: ", energy%core, &
1067 "Hartree energy: ", energy%hartree
1068 ELSE IF (dft_control%apply_external_vxc) THEN
1069 WRITE (unit=output_unit, fmt="(/,(T3,A,T61,F20.10))") &
1070 "DOING ZMP READING EXTERNAL VXC "
1071 WRITE (unit=output_unit, fmt="(/,(T3,A,T61,F20.10))") &
1072 "Core Hamiltonian energy: ", energy%core, &
1073 "Hartree energy: ", energy%hartree
1074 ELSE
1075 IF (psolver .EQ. pw_poisson_implicit) THEN
1076 implicit_ps_ehartree = pw_env%poisson_env%implicit_env%ehartree
1077 bc = pw_env%poisson_env%parameters%ps_implicit_params%boundary_condition
1078 SELECT CASE (bc)
1079 CASE (mixed_periodic_bc, mixed_bc)
1080 WRITE (unit=output_unit, fmt="(/,(T3,A,T61,F20.10))") &
1081 "Core Hamiltonian energy: ", energy%core, &
1082 "Hartree energy: ", implicit_ps_ehartree, &
1083 "Electric enthalpy: ", energy%hartree, &
1084 "Exchange-correlation energy: ", energy%exc
1085 CASE (periodic_bc, neumann_bc)
1086 WRITE (unit=output_unit, fmt="(/,(T3,A,T61,F20.10))") &
1087 "Core Hamiltonian energy: ", energy%core, &
1088 "Hartree energy: ", energy%hartree, &
1089 "Exchange-correlation energy: ", energy%exc
1090 END SELECT
1091 ELSE
1092 WRITE (unit=output_unit, fmt="(/,(T3,A,T61,F20.10))") &
1093 "Core Hamiltonian energy: ", energy%core, &
1094 "Hartree energy: ", energy%hartree, &
1095 "Exchange-correlation energy: ", energy%exc
1096 END IF
1097 END IF
1098 END IF
1099
1100 IF (dft_control%apply_external_density) THEN
1101 WRITE (unit=output_unit, fmt="(/,(T3,A,T61,F20.10))") &
1102 "Integral of the (density * v_xc): ", energy%exc
1103 END IF
1104
1105 IF (energy%e_hartree /= 0.0_dp) &
1106 WRITE (unit=output_unit, fmt="(T3,A,T61,F20.10)") &
1107 "Coulomb (electron-electron) energy: ", energy%e_hartree
1108 IF (energy%dispersion /= 0.0_dp) &
1109 WRITE (unit=output_unit, fmt="(T3,A,T61,F20.10)") &
1110 "Dispersion energy: ", energy%dispersion
1111 IF (energy%efield /= 0.0_dp) &
1112 WRITE (unit=output_unit, fmt="(T3,A,T61,F20.10)") &
1113 "Electric field interaction energy: ", energy%efield
1114 IF (energy%gcp /= 0.0_dp) &
1115 WRITE (unit=output_unit, fmt="(T3,A,T61,F20.10)") &
1116 "gCP energy: ", energy%gcp
1117 IF (dft_control%qs_control%gapw) THEN
1118 WRITE (unit=output_unit, fmt="(/,(T3,A,T61,F20.10))") &
1119 "GAPW| Exc from hard and soft atomic rho1: ", energy%exc1 + energy%exc1_aux_fit, &
1120 "GAPW| local Eh = 1 center integrals: ", energy%hartree_1c
1121 END IF
1122 IF (dft_control%qs_control%gapw_xc) THEN
1123 WRITE (unit=output_unit, fmt="(/,(T3,A,T61,F20.10))") &
1124 "GAPW| Exc from hard and soft atomic rho1: ", energy%exc1 + energy%exc1_aux_fit
1125 END IF
1126 IF (dft_control%dft_plus_u) THEN
1127 WRITE (unit=output_unit, fmt="(T3,A,T61,F20.10)") &
1128 "DFT+U energy:", energy%dft_plus_u
1129 END IF
1130 IF (qs_env%qmmm) THEN
1131 WRITE (unit=output_unit, fmt="(T3,A,T61,F20.10)") &
1132 "QM/MM Electrostatic energy: ", energy%qmmm_el
1133 IF (qs_env%qmmm_env_qm%image_charge) THEN
1134 WRITE (unit=output_unit, fmt="(T3,A,T61,F20.10)") &
1135 "QM/MM image charge energy: ", energy%image_charge
1136 END IF
1137 END IF
1138 IF (dft_control%qs_control%mulliken_restraint) THEN
1139 WRITE (unit=output_unit, fmt="(T3,A,T41,2F20.10)") &
1140 "Mulliken restraint (order_p,energy) : ", mulliken_order_p, energy%mulliken
1141 END IF
1142 IF (dft_control%qs_control%ddapc_restraint) THEN
1143 DO n = 1, SIZE(dft_control%qs_control%ddapc_restraint_control)
1144 ddapc_order_p = &
1145 dft_control%qs_control%ddapc_restraint_control(n)%ddapc_order_p
1146 WRITE (unit=output_unit, fmt="(T3,A,T41,2F20.10)") &
1147 "DDAPC restraint (order_p,energy) : ", ddapc_order_p, energy%ddapc_restraint(n)
1148 END DO
1149 END IF
1150 IF (dft_control%qs_control%s2_restraint) THEN
1151 s2_order_p = dft_control%qs_control%s2_restraint_control%s2_order_p
1152 WRITE (unit=output_unit, fmt="(T3,A,T41,2F20.10)") &
1153 "S2 restraint (order_p,energy) : ", s2_order_p, energy%s2_restraint
1154 END IF
1155
1156 END IF ! output_unit
1157 CALL cp_print_key_finished_output(output_unit, logger, input, &
1158 "DFT%SCF%PRINT%DETAILED_ENERGY")
1159
1160 END SUBROUTINE print_detailed_energy
1161
1162! **************************************************************************************************
1163!> \brief compute matrix_vxc, defined via the potential created by qs_vxc_create
1164!> ignores things like tau functional, gapw, sic, ...
1165!> so only OK for GGA & GPW right now
1166!> \param qs_env ...
1167!> \param v_rspace ...
1168!> \param matrix_vxc ...
1169!> \par History
1170!> created 23.10.2012 [Joost VandeVondele]
1171!> \author
1172! **************************************************************************************************
1173 SUBROUTINE compute_matrix_vxc(qs_env, v_rspace, matrix_vxc)
1174 TYPE(qs_environment_type), POINTER :: qs_env
1175 TYPE(pw_r3d_rs_type), DIMENSION(:), INTENT(IN) :: v_rspace
1176 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_vxc
1177
1178 CHARACTER(LEN=*), PARAMETER :: routinen = 'compute_matrix_vxc'
1179
1180 INTEGER :: handle, ispin
1181 LOGICAL :: gapw
1182 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_ks
1183 TYPE(dft_control_type), POINTER :: dft_control
1184
1185 CALL timeset(routinen, handle)
1186
1187 ! create the matrix using matrix_ks as a template
1188 IF (ASSOCIATED(matrix_vxc)) THEN
1189 CALL dbcsr_deallocate_matrix_set(matrix_vxc)
1190 END IF
1191 CALL get_qs_env(qs_env, matrix_ks=matrix_ks)
1192 ALLOCATE (matrix_vxc(SIZE(matrix_ks)))
1193 DO ispin = 1, SIZE(matrix_ks)
1194 NULLIFY (matrix_vxc(ispin)%matrix)
1195 CALL dbcsr_init_p(matrix_vxc(ispin)%matrix)
1196 CALL dbcsr_copy(matrix_vxc(ispin)%matrix, matrix_ks(ispin)%matrix, &
1197 name="Matrix VXC of spin "//cp_to_string(ispin))
1198 CALL dbcsr_set(matrix_vxc(ispin)%matrix, 0.0_dp)
1199 END DO
1200
1201 ! and integrate
1202 CALL get_qs_env(qs_env, dft_control=dft_control)
1203 gapw = dft_control%qs_control%gapw .OR. dft_control%qs_control%gapw_xc
1204 DO ispin = 1, SIZE(matrix_ks)
1205 CALL integrate_v_rspace(v_rspace=v_rspace(ispin), &
1206 hmat=matrix_vxc(ispin), &
1207 qs_env=qs_env, &
1208 calculate_forces=.false., &
1209 gapw=gapw)
1210 ! scale by the volume element... should really become part of integrate_v_rspace
1211 CALL dbcsr_scale(matrix_vxc(ispin)%matrix, v_rspace(ispin)%pw_grid%dvol)
1212 END DO
1213
1214 CALL timestop(handle)
1215
1216 END SUBROUTINE compute_matrix_vxc
1217
1218! **************************************************************************************************
1219!> \brief Sum up all potentials defined on the grid and integrate
1220!>
1221!> \param qs_env ...
1222!> \param ks_matrix ...
1223!> \param rho ...
1224!> \param my_rho ...
1225!> \param vppl_rspace ...
1226!> \param v_rspace_new ...
1227!> \param v_rspace_new_aux_fit ...
1228!> \param v_tau_rspace ...
1229!> \param v_tau_rspace_aux_fit ...
1230!> \param v_sic_rspace ...
1231!> \param v_spin_ddapc_rest_r ...
1232!> \param v_sccs_rspace ...
1233!> \param v_rspace_embed ...
1234!> \param cdft_control ...
1235!> \param calculate_forces ...
1236!> \par History
1237!> - refactoring 04.03.2011 [MI]
1238!> - SCCS implementation (16.10.2013,MK)
1239!> \author
1240! **************************************************************************************************
1241 SUBROUTINE sum_up_and_integrate(qs_env, ks_matrix, rho, my_rho, &
1242 vppl_rspace, v_rspace_new, &
1243 v_rspace_new_aux_fit, v_tau_rspace, &
1244 v_tau_rspace_aux_fit, &
1245 v_sic_rspace, v_spin_ddapc_rest_r, &
1246 v_sccs_rspace, v_rspace_embed, cdft_control, &
1247 calculate_forces)
1248
1249 TYPE(qs_environment_type), POINTER :: qs_env
1250 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: ks_matrix
1251 TYPE(qs_rho_type), POINTER :: rho
1252 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: my_rho
1253 TYPE(pw_r3d_rs_type), POINTER :: vppl_rspace
1254 TYPE(pw_r3d_rs_type), DIMENSION(:), POINTER :: v_rspace_new, v_rspace_new_aux_fit, &
1255 v_tau_rspace, v_tau_rspace_aux_fit
1256 TYPE(pw_r3d_rs_type), POINTER :: v_sic_rspace, v_spin_ddapc_rest_r, &
1257 v_sccs_rspace
1258 TYPE(pw_r3d_rs_type), DIMENSION(:), POINTER :: v_rspace_embed
1259 TYPE(cdft_control_type), POINTER :: cdft_control
1260 LOGICAL, INTENT(in) :: calculate_forces
1261
1262 CHARACTER(LEN=*), PARAMETER :: routinen = 'sum_up_and_integrate'
1263
1264 CHARACTER(LEN=default_string_length) :: basis_type
1265 INTEGER :: handle, igroup, ikind, img, ispin, &
1266 nkind, nspins
1267 INTEGER, DIMENSION(:, :, :), POINTER :: cell_to_index
1268 LOGICAL :: do_ppl, gapw, gapw_xc, lrigpw, rigpw
1269 REAL(kind=dp) :: csign, dvol, fadm
1270 TYPE(admm_type), POINTER :: admm_env
1271 TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
1272 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: ksmat, rho_ao, rho_ao_nokp, smat
1273 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: matrix_ks_aux_fit, &
1274 matrix_ks_aux_fit_dft, rho_ao_aux, &
1275 rho_ao_kp
1276 TYPE(dft_control_type), POINTER :: dft_control
1277 TYPE(kpoint_type), POINTER :: kpoints
1278 TYPE(lri_density_type), POINTER :: lri_density
1279 TYPE(lri_environment_type), POINTER :: lri_env
1280 TYPE(lri_kind_type), DIMENSION(:), POINTER :: lri_v_int
1281 TYPE(mp_para_env_type), POINTER :: para_env
1282 TYPE(pw_env_type), POINTER :: pw_env
1283 TYPE(pw_poisson_type), POINTER :: poisson_env
1284 TYPE(pw_pool_type), POINTER :: auxbas_pw_pool
1285 TYPE(pw_r3d_rs_type), POINTER :: v_rspace, vee
1286 TYPE(qs_ks_env_type), POINTER :: ks_env
1287 TYPE(qs_rho_type), POINTER :: rho_aux_fit
1288 TYPE(task_list_type), POINTER :: task_list
1289
1290 CALL timeset(routinen, handle)
1291
1292 NULLIFY (auxbas_pw_pool, dft_control, pw_env, matrix_ks_aux_fit, &
1293 v_rspace, rho_aux_fit, vee, rho_ao, rho_ao_kp, rho_ao_aux, &
1294 ksmat, matrix_ks_aux_fit_dft, lri_env, lri_density, atomic_kind_set, &
1295 rho_ao_nokp, ks_env, admm_env, task_list)
1296
1297 CALL get_qs_env(qs_env, &
1298 dft_control=dft_control, &
1299 pw_env=pw_env, &
1300 v_hartree_rspace=v_rspace, &
1301 vee=vee)
1302
1303 CALL qs_rho_get(rho, rho_ao_kp=rho_ao_kp)
1304 CALL pw_env_get(pw_env, poisson_env=poisson_env, auxbas_pw_pool=auxbas_pw_pool)
1305 gapw = dft_control%qs_control%gapw
1306 gapw_xc = dft_control%qs_control%gapw_xc
1307 do_ppl = dft_control%qs_control%do_ppl_method == do_ppl_grid
1308
1309 rigpw = dft_control%qs_control%rigpw
1310 lrigpw = dft_control%qs_control%lrigpw
1311 IF (lrigpw .OR. rigpw) THEN
1312 CALL get_qs_env(qs_env, &
1313 lri_env=lri_env, &
1314 lri_density=lri_density, &
1315 atomic_kind_set=atomic_kind_set)
1316 END IF
1317
1318 nspins = dft_control%nspins
1319
1320 ! sum up potentials and integrate
1321 IF (ASSOCIATED(v_rspace_new)) THEN
1322 DO ispin = 1, nspins
1323 IF (gapw_xc) THEN
1324 ! SIC not implemented (or at least not tested)
1325 cpassert(dft_control%sic_method_id == sic_none)
1326 !Only the xc potential, because it has to be integrated with the soft basis
1327 CALL pw_scale(v_rspace_new(ispin), v_rspace_new(ispin)%pw_grid%dvol)
1328
1329 ! add the xc part due to v_rspace soft
1330 rho_ao => rho_ao_kp(ispin, :)
1331 ksmat => ks_matrix(ispin, :)
1332 CALL integrate_v_rspace(v_rspace=v_rspace_new(ispin), &
1333 pmat_kp=rho_ao, hmat_kp=ksmat, &
1334 qs_env=qs_env, &
1335 calculate_forces=calculate_forces, &
1336 gapw=gapw_xc)
1337
1338 ! Now the Hartree potential to be integrated with the full basis
1339 CALL pw_copy(v_rspace, v_rspace_new(ispin))
1340 ELSE
1341 ! Add v_hartree + v_xc = v_rspace_new
1342 CALL pw_axpy(v_rspace, v_rspace_new(ispin), 1.0_dp, v_rspace_new(ispin)%pw_grid%dvol)
1343 END IF ! gapw_xc
1344 IF (dft_control%qs_control%ddapc_explicit_potential) THEN
1345 IF (dft_control%qs_control%ddapc_restraint_is_spin) THEN
1346 IF (ispin == 1) THEN
1347 CALL pw_axpy(v_spin_ddapc_rest_r, v_rspace_new(ispin), 1.0_dp)
1348 ELSE
1349 CALL pw_axpy(v_spin_ddapc_rest_r, v_rspace_new(ispin), -1.0_dp)
1350 END IF
1351 ELSE
1352 CALL pw_axpy(v_spin_ddapc_rest_r, v_rspace_new(ispin), 1.0_dp)
1353 END IF
1354 END IF
1355 ! CDFT constraint contribution
1356 IF (dft_control%qs_control%cdft) THEN
1357 DO igroup = 1, SIZE(cdft_control%group)
1358 SELECT CASE (cdft_control%group(igroup)%constraint_type)
1359 CASE (cdft_charge_constraint)
1360 csign = 1.0_dp
1361 CASE (cdft_magnetization_constraint)
1362 IF (ispin == 1) THEN
1363 csign = 1.0_dp
1364 ELSE
1365 csign = -1.0_dp
1366 END IF
1367 CASE (cdft_alpha_constraint)
1368 csign = 1.0_dp
1369 IF (ispin == 2) cycle
1370 CASE (cdft_beta_constraint)
1371 csign = 1.0_dp
1372 IF (ispin == 1) cycle
1373 CASE DEFAULT
1374 cpabort("Unknown constraint type.")
1375 END SELECT
1376 CALL pw_axpy(cdft_control%group(igroup)%weight, v_rspace_new(ispin), &
1377 csign*cdft_control%strength(igroup))
1378 END DO
1379 END IF
1380 ! functional derivative of the Hartree energy wrt the density in the presence of dielectric
1381 ! (vhartree + v_eps); v_eps is nonzero only if the dielectric constant is defind as a function
1382 ! of the charge density
1383 IF (poisson_env%parameters%solver .EQ. pw_poisson_implicit) THEN
1384 dvol = poisson_env%implicit_env%v_eps%pw_grid%dvol
1385 CALL pw_axpy(poisson_env%implicit_env%v_eps, v_rspace_new(ispin), dvol)
1386 END IF
1387 ! Add SCCS contribution
1388 IF (dft_control%do_sccs) THEN
1389 CALL pw_axpy(v_sccs_rspace, v_rspace_new(ispin))
1390 END IF
1391 ! External electrostatic potential
1392 IF (dft_control%apply_external_potential) THEN
1393 CALL qmmm_modify_hartree_pot(v_hartree=v_rspace_new(ispin), &
1394 v_qmmm=vee, scale=-1.0_dp)
1395 END IF
1396 IF (do_ppl) THEN
1397 cpassert(.NOT. gapw)
1398 CALL pw_axpy(vppl_rspace, v_rspace_new(ispin), vppl_rspace%pw_grid%dvol)
1399 END IF
1400 ! the electrostatic sic contribution
1401 SELECT CASE (dft_control%sic_method_id)
1402 CASE (sic_none)
1403 !
1404 CASE (sic_mauri_us, sic_mauri_spz)
1405 IF (ispin == 1) THEN
1406 CALL pw_axpy(v_sic_rspace, v_rspace_new(ispin), -1.0_dp)
1407 ELSE
1408 CALL pw_axpy(v_sic_rspace, v_rspace_new(ispin), 1.0_dp)
1409 END IF
1410 CASE (sic_ad)
1411 CALL pw_axpy(v_sic_rspace, v_rspace_new(ispin), -1.0_dp)
1412 CASE (sic_eo)
1413 ! NOTHING TO BE DONE
1414 END SELECT
1415 ! DFT embedding
1416 IF (dft_control%apply_embed_pot) THEN
1417 CALL pw_axpy(v_rspace_embed(ispin), v_rspace_new(ispin), v_rspace_embed(ispin)%pw_grid%dvol)
1418 CALL auxbas_pw_pool%give_back_pw(v_rspace_embed(ispin))
1419 END IF
1420 IF (lrigpw) THEN
1421 lri_v_int => lri_density%lri_coefs(ispin)%lri_kinds
1422 CALL get_qs_env(qs_env, nkind=nkind, para_env=para_env)
1423 DO ikind = 1, nkind
1424 lri_v_int(ikind)%v_int = 0.0_dp
1425 END DO
1426 CALL integrate_v_rspace_one_center(v_rspace_new(ispin), qs_env, &
1427 lri_v_int, calculate_forces, "LRI_AUX")
1428 DO ikind = 1, nkind
1429 CALL para_env%sum(lri_v_int(ikind)%v_int)
1430 END DO
1431 IF (lri_env%exact_1c_terms) THEN
1432 rho_ao => my_rho(ispin, :)
1433 ksmat => ks_matrix(ispin, :)
1434 CALL integrate_v_rspace_diagonal(v_rspace_new(ispin), ksmat(1)%matrix, &
1435 rho_ao(1)%matrix, qs_env, &
1436 calculate_forces, "ORB")
1437 END IF
1438 IF (lri_env%ppl_ri) THEN
1439 CALL v_int_ppl_update(qs_env, lri_v_int, calculate_forces)
1440 END IF
1441 ELSEIF (rigpw) THEN
1442 lri_v_int => lri_density%lri_coefs(ispin)%lri_kinds
1443 CALL get_qs_env(qs_env, nkind=nkind, para_env=para_env)
1444 DO ikind = 1, nkind
1445 lri_v_int(ikind)%v_int = 0.0_dp
1446 END DO
1447 CALL integrate_v_rspace_one_center(v_rspace_new(ispin), qs_env, &
1448 lri_v_int, calculate_forces, "RI_HXC")
1449 DO ikind = 1, nkind
1450 CALL para_env%sum(lri_v_int(ikind)%v_int)
1451 END DO
1452 ELSE
1453 rho_ao => my_rho(ispin, :)
1454 ksmat => ks_matrix(ispin, :)
1455 CALL integrate_v_rspace(v_rspace=v_rspace_new(ispin), &
1456 pmat_kp=rho_ao, hmat_kp=ksmat, &
1457 qs_env=qs_env, &
1458 calculate_forces=calculate_forces, &
1459 gapw=gapw)
1460 END IF
1461 CALL auxbas_pw_pool%give_back_pw(v_rspace_new(ispin))
1462 END DO ! ispin
1463
1464 SELECT CASE (dft_control%sic_method_id)
1465 CASE (sic_none)
1466 CASE (sic_mauri_us, sic_mauri_spz, sic_ad)
1467 CALL auxbas_pw_pool%give_back_pw(v_sic_rspace)
1468 DEALLOCATE (v_sic_rspace)
1469 END SELECT
1470 DEALLOCATE (v_rspace_new)
1471
1472 ELSE
1473 ! not implemented (or at least not tested)
1474 cpassert(dft_control%sic_method_id == sic_none)
1475 cpassert(.NOT. dft_control%qs_control%ddapc_restraint_is_spin)
1476 DO ispin = 1, nspins
1477 ! extra contribution attributed to the dependency of the dielectric constant to the charge density
1478 IF (poisson_env%parameters%solver .EQ. pw_poisson_implicit) THEN
1479 dvol = poisson_env%implicit_env%v_eps%pw_grid%dvol
1480 CALL pw_axpy(poisson_env%implicit_env%v_eps, v_rspace, dvol)
1481 END IF
1482 ! Add SCCS contribution
1483 IF (dft_control%do_sccs) THEN
1484 CALL pw_axpy(v_sccs_rspace, v_rspace)
1485 END IF
1486 ! DFT embedding
1487 IF (dft_control%apply_embed_pot) THEN
1488 CALL pw_axpy(v_rspace_embed(ispin), v_rspace, v_rspace_embed(ispin)%pw_grid%dvol)
1489 CALL auxbas_pw_pool%give_back_pw(v_rspace_embed(ispin))
1490 END IF
1491 IF (lrigpw) THEN
1492 lri_v_int => lri_density%lri_coefs(ispin)%lri_kinds
1493 CALL get_qs_env(qs_env, nkind=nkind, para_env=para_env)
1494 DO ikind = 1, nkind
1495 lri_v_int(ikind)%v_int = 0.0_dp
1496 END DO
1497 CALL integrate_v_rspace_one_center(v_rspace, qs_env, &
1498 lri_v_int, calculate_forces, "LRI_AUX")
1499 DO ikind = 1, nkind
1500 CALL para_env%sum(lri_v_int(ikind)%v_int)
1501 END DO
1502 IF (lri_env%exact_1c_terms) THEN
1503 rho_ao => my_rho(ispin, :)
1504 ksmat => ks_matrix(ispin, :)
1505 CALL integrate_v_rspace_diagonal(v_rspace, ksmat(1)%matrix, &
1506 rho_ao(1)%matrix, qs_env, &
1507 calculate_forces, "ORB")
1508 END IF
1509 IF (lri_env%ppl_ri) THEN
1510 CALL v_int_ppl_update(qs_env, lri_v_int, calculate_forces)
1511 END IF
1512 ELSEIF (rigpw) THEN
1513 lri_v_int => lri_density%lri_coefs(ispin)%lri_kinds
1514 CALL get_qs_env(qs_env, nkind=nkind, para_env=para_env)
1515 DO ikind = 1, nkind
1516 lri_v_int(ikind)%v_int = 0.0_dp
1517 END DO
1518 CALL integrate_v_rspace_one_center(v_rspace, qs_env, &
1519 lri_v_int, calculate_forces, "RI_HXC")
1520 DO ikind = 1, nkind
1521 CALL para_env%sum(lri_v_int(ikind)%v_int)
1522 END DO
1523 ELSE
1524 rho_ao => my_rho(ispin, :)
1525 ksmat => ks_matrix(ispin, :)
1526 CALL integrate_v_rspace(v_rspace=v_rspace, &
1527 pmat_kp=rho_ao, &
1528 hmat_kp=ksmat, &
1529 qs_env=qs_env, &
1530 calculate_forces=calculate_forces, &
1531 gapw=gapw)
1532 END IF
1533 END DO
1534 END IF ! ASSOCIATED(v_rspace_new)
1535
1536 ! **** LRIGPW: KS matrix from integrated potential
1537 IF (lrigpw) THEN
1538 CALL get_qs_env(qs_env, ks_env=ks_env)
1539 CALL get_ks_env(ks_env=ks_env, kpoints=kpoints)
1540 CALL get_kpoint_info(kpoint=kpoints, cell_to_index=cell_to_index)
1541 DO ispin = 1, nspins
1542 ksmat => ks_matrix(ispin, :)
1543 CALL calculate_lri_ks_matrix(lri_env, lri_v_int, ksmat, atomic_kind_set, &
1544 cell_to_index=cell_to_index)
1545 END DO
1546 IF (calculate_forces) THEN
1547 CALL calculate_lri_forces(lri_env, lri_density, qs_env, rho_ao_kp, atomic_kind_set)
1548 END IF
1549 ELSEIF (rigpw) THEN
1550 CALL get_qs_env(qs_env, matrix_s=smat)
1551 DO ispin = 1, nspins
1552 CALL calculate_ri_ks_matrix(lri_env, lri_v_int, ks_matrix(ispin, 1)%matrix, &
1553 smat(1)%matrix, atomic_kind_set, ispin)
1554 END DO
1555 IF (calculate_forces) THEN
1556 rho_ao_nokp => rho_ao_kp(:, 1)
1557 CALL calculate_ri_forces(lri_env, lri_density, qs_env, rho_ao_nokp, atomic_kind_set)
1558 END IF
1559 END IF
1560
1561 IF (ASSOCIATED(v_tau_rspace)) THEN
1562 IF (lrigpw .OR. rigpw) THEN
1563 cpabort("LRIGPW/RIGPW not implemented for meta-GGAs")
1564 END IF
1565 DO ispin = 1, nspins
1566 CALL pw_scale(v_tau_rspace(ispin), v_tau_rspace(ispin)%pw_grid%dvol)
1567
1568 rho_ao => rho_ao_kp(ispin, :)
1569 ksmat => ks_matrix(ispin, :)
1570 CALL integrate_v_rspace(v_rspace=v_tau_rspace(ispin), &
1571 pmat_kp=rho_ao, hmat_kp=ksmat, &
1572 qs_env=qs_env, &
1573 calculate_forces=calculate_forces, compute_tau=.true., &
1574 gapw=gapw)
1575 CALL auxbas_pw_pool%give_back_pw(v_tau_rspace(ispin))
1576 END DO
1577 DEALLOCATE (v_tau_rspace)
1578 END IF
1579
1580 ! Add contributions from ADMM if requested
1581 IF (dft_control%do_admm) THEN
1582 CALL get_qs_env(qs_env, admm_env=admm_env)
1583 CALL get_admm_env(admm_env, matrix_ks_aux_fit_kp=matrix_ks_aux_fit, rho_aux_fit=rho_aux_fit, &
1584 matrix_ks_aux_fit_dft_kp=matrix_ks_aux_fit_dft)
1585 CALL qs_rho_get(rho_aux_fit, rho_ao_kp=rho_ao_aux)
1586 IF (ASSOCIATED(v_rspace_new_aux_fit)) THEN
1587 DO ispin = 1, nspins
1588 ! Calculate the xc potential
1589 CALL pw_scale(v_rspace_new_aux_fit(ispin), v_rspace_new_aux_fit(ispin)%pw_grid%dvol)
1590
1591 ! set matrix_ks_aux_fit_dft = matrix_ks_aux_fit(k_HF)
1592 DO img = 1, dft_control%nimages
1593 CALL dbcsr_copy(matrix_ks_aux_fit_dft(ispin, img)%matrix, matrix_ks_aux_fit(ispin, img)%matrix, &
1594 name="DFT exch. part of matrix_ks_aux_fit")
1595 END DO
1596
1597 ! Add potential to ks_matrix aux_fit, skip integration if no DFT correction
1598
1599 IF (admm_env%aux_exch_func .NE. do_admm_aux_exch_func_none) THEN
1600
1601 !GPW by default. IF GAPW, then take relevant task list and basis
1602 CALL get_admm_env(admm_env, task_list_aux_fit=task_list)
1603 basis_type = "AUX_FIT"
1604 IF (admm_env%do_gapw) THEN
1605 task_list => admm_env%admm_gapw_env%task_list
1606 basis_type = "AUX_FIT_SOFT"
1607 END IF
1608 fadm = 1.0_dp
1609 ! Calculate bare scaling of force according to Merlot, 1. IF: ADMMP, 2. IF: ADMMS,
1610 IF (admm_env%do_admmp) THEN
1611 fadm = admm_env%gsi(ispin)**2
1612 ELSE IF (admm_env%do_admms) THEN
1613 fadm = (admm_env%gsi(ispin))**(2.0_dp/3.0_dp)
1614 END IF
1615
1616 rho_ao => rho_ao_aux(ispin, :)
1617 ksmat => matrix_ks_aux_fit(ispin, :)
1618
1619 CALL integrate_v_rspace(v_rspace=v_rspace_new_aux_fit(ispin), &
1620 pmat_kp=rho_ao, &
1621 hmat_kp=ksmat, &
1622 qs_env=qs_env, &
1623 calculate_forces=calculate_forces, &
1624 force_adm=fadm, &
1625 gapw=.false., & !even if actual GAPW calculation, want to use AUX_FIT_SOFT
1626 basis_type=basis_type, &
1627 task_list_external=task_list)
1628 END IF
1629
1630 ! matrix_ks_aux_fit_dft(x_DFT)=matrix_ks_aux_fit_dft(old,k_HF)-matrix_ks_aux_fit(k_HF-x_DFT)
1631 DO img = 1, dft_control%nimages
1632 CALL dbcsr_add(matrix_ks_aux_fit_dft(ispin, img)%matrix, &
1633 matrix_ks_aux_fit(ispin, img)%matrix, 1.0_dp, -1.0_dp)
1634 END DO
1635
1636 CALL auxbas_pw_pool%give_back_pw(v_rspace_new_aux_fit(ispin))
1637 END DO
1638 DEALLOCATE (v_rspace_new_aux_fit)
1639 END IF
1640 ! Clean up v_tau_rspace_aux_fit, which is actually not needed
1641 IF (ASSOCIATED(v_tau_rspace_aux_fit)) THEN
1642 DO ispin = 1, nspins
1643 CALL auxbas_pw_pool%give_back_pw(v_tau_rspace_aux_fit(ispin))
1644 END DO
1645 DEALLOCATE (v_tau_rspace_aux_fit)
1646 END IF
1647 END IF
1648
1649 IF (dft_control%apply_embed_pot) DEALLOCATE (v_rspace_embed)
1650
1651 CALL timestop(handle)
1652
1653 END SUBROUTINE sum_up_and_integrate
1654
1655!**************************************************************************
1656!> \brief Calculate the ZMP potential and energy as in Zhao, Morrison Parr
1657!> PRA 50i, 2138 (1994)
1658!> V_c^\lambda defined as int_rho-rho_0/r-r' or rho-rho_0 times a Lagrange
1659!> multiplier, plus Fermi-Amaldi potential that should give the V_xc in the
1660!> limit \lambda --> \infty
1661!>
1662!> \param qs_env ...
1663!> \param v_rspace_new ...
1664!> \param rho ...
1665!> \param exc ...
1666!> \author D. Varsano [daniele.varsano@nano.cnr.it]
1667! **************************************************************************************************
1668 SUBROUTINE calculate_zmp_potential(qs_env, v_rspace_new, rho, exc)
1669
1670 TYPE(qs_environment_type), POINTER :: qs_env
1671 TYPE(pw_r3d_rs_type), DIMENSION(:), POINTER :: v_rspace_new
1672 TYPE(qs_rho_type), POINTER :: rho
1673 REAL(kind=dp) :: exc
1674
1675 CHARACTER(*), PARAMETER :: routinen = 'calculate_zmp_potential'
1676
1677 INTEGER :: handle, my_val, nelectron, nspins
1678 INTEGER, DIMENSION(2) :: nelectron_spin
1679 LOGICAL :: do_zmp_read, fermi_amaldi
1680 REAL(kind=dp) :: lambda
1681 REAL(kind=dp), DIMENSION(:), POINTER :: tot_rho_ext_r
1682 TYPE(dft_control_type), POINTER :: dft_control
1683 TYPE(pw_c1d_gs_type), DIMENSION(:), POINTER :: rho_ext_g, rho_g
1684 TYPE(pw_env_type), POINTER :: pw_env
1685 TYPE(pw_poisson_type), POINTER :: poisson_env
1686 TYPE(pw_pool_type), POINTER :: auxbas_pw_pool
1687 TYPE(pw_r3d_rs_type) :: v_xc_rspace
1688 TYPE(pw_r3d_rs_type), DIMENSION(:), POINTER :: rho_r
1689 TYPE(qs_ks_env_type), POINTER :: ks_env
1690 TYPE(section_vals_type), POINTER :: ext_den_section, input
1691
1692!, v_h_gspace, &
1693
1694 CALL timeset(routinen, handle)
1695 NULLIFY (auxbas_pw_pool)
1696 NULLIFY (pw_env)
1697 NULLIFY (poisson_env)
1698 NULLIFY (v_rspace_new)
1699 NULLIFY (dft_control)
1700 NULLIFY (rho_r, rho_g, tot_rho_ext_r, rho_ext_g)
1701 CALL get_qs_env(qs_env=qs_env, &
1702 pw_env=pw_env, &
1703 ks_env=ks_env, &
1704 rho=rho, &
1705 input=input, &
1706 nelectron_spin=nelectron_spin, &
1707 dft_control=dft_control)
1708 CALL pw_env_get(pw_env=pw_env, &
1709 auxbas_pw_pool=auxbas_pw_pool, &
1710 poisson_env=poisson_env)
1711 CALL qs_rho_get(rho, rho_r=rho_r, rho_g=rho_g)
1712 nspins = 1
1713 ALLOCATE (v_rspace_new(nspins))
1714 CALL auxbas_pw_pool%create_pw(pw=v_rspace_new(1))
1715 CALL auxbas_pw_pool%create_pw(pw=v_xc_rspace)
1716
1717 CALL pw_zero(v_rspace_new(1))
1718 do_zmp_read = dft_control%apply_external_vxc
1719 IF (do_zmp_read) THEN
1720 CALL pw_copy(qs_env%external_vxc, v_rspace_new(1))
1721 exc = accurate_dot_product(v_rspace_new(1)%array, rho_r(1)%array)* &
1722 v_rspace_new(1)%pw_grid%dvol
1723 ELSE
1724 block
1725 REAL(kind=dp) :: factor
1726 TYPE(pw_c1d_gs_type) :: rho_eff_gspace, v_xc_gspace
1727 CALL auxbas_pw_pool%create_pw(pw=rho_eff_gspace)
1728 CALL auxbas_pw_pool%create_pw(pw=v_xc_gspace)
1729 CALL pw_zero(rho_eff_gspace)
1730 CALL pw_zero(v_xc_gspace)
1731 CALL pw_zero(v_xc_rspace)
1732 factor = pw_integrate_function(rho_g(1))
1733 CALL qs_rho_get(qs_env%rho_external, &
1734 rho_g=rho_ext_g, &
1735 tot_rho_r=tot_rho_ext_r)
1736 factor = tot_rho_ext_r(1)/factor
1737
1738 CALL pw_axpy(rho_g(1), rho_eff_gspace, alpha=factor)
1739 CALL pw_axpy(rho_ext_g(1), rho_eff_gspace, alpha=-1.0_dp)
1740 ext_den_section => section_vals_get_subs_vals(input, "DFT%EXTERNAL_DENSITY")
1741 CALL section_vals_val_get(ext_den_section, "LAMBDA", r_val=lambda)
1742 CALL section_vals_val_get(ext_den_section, "ZMP_CONSTRAINT", i_val=my_val)
1743 CALL section_vals_val_get(ext_den_section, "FERMI_AMALDI", l_val=fermi_amaldi)
1744
1745 CALL pw_scale(rho_eff_gspace, a=lambda)
1746 nelectron = nelectron_spin(1)
1747 factor = -1.0_dp/nelectron
1748 CALL pw_axpy(rho_g(1), rho_eff_gspace, alpha=factor)
1749
1750 CALL pw_poisson_solve(poisson_env, rho_eff_gspace, vhartree=v_xc_gspace)
1751 CALL pw_transfer(v_xc_gspace, v_rspace_new(1))
1752 CALL pw_copy(v_rspace_new(1), v_xc_rspace)
1753
1754 exc = 0.0_dp
1755 exc = pw_integral_ab(v_rspace_new(1), rho_r(1))
1756
1757!Note that this is not the xc energy but \int(\rho*v_xc)
1758!Vxc---> v_rspace_new
1759!Exc---> energy%exc
1760 CALL auxbas_pw_pool%give_back_pw(rho_eff_gspace)
1761 CALL auxbas_pw_pool%give_back_pw(v_xc_gspace)
1762 END block
1763 END IF
1764
1765 CALL auxbas_pw_pool%give_back_pw(v_xc_rspace)
1766
1767 CALL timestop(handle)
1768
1769 END SUBROUTINE calculate_zmp_potential
1770
1771! **************************************************************************************************
1772!> \brief ...
1773!> \param qs_env ...
1774!> \param rho ...
1775!> \param v_rspace_embed ...
1776!> \param dft_control ...
1777!> \param embed_corr ...
1778!> \param just_energy ...
1779! **************************************************************************************************
1780 SUBROUTINE get_embed_potential_energy(qs_env, rho, v_rspace_embed, dft_control, embed_corr, &
1781 just_energy)
1782 TYPE(qs_environment_type), POINTER :: qs_env
1783 TYPE(qs_rho_type), POINTER :: rho
1784 TYPE(pw_r3d_rs_type), DIMENSION(:), POINTER :: v_rspace_embed
1785 TYPE(dft_control_type), POINTER :: dft_control
1786 REAL(kind=dp) :: embed_corr
1787 LOGICAL :: just_energy
1788
1789 CHARACTER(*), PARAMETER :: routinen = 'get_embed_potential_energy'
1790
1791 INTEGER :: handle, ispin
1792 REAL(kind=dp) :: embed_corr_local
1793 TYPE(pw_env_type), POINTER :: pw_env
1794 TYPE(pw_pool_type), POINTER :: auxbas_pw_pool
1795 TYPE(pw_r3d_rs_type), DIMENSION(:), POINTER :: rho_r
1796
1797 CALL timeset(routinen, handle)
1798
1799 NULLIFY (auxbas_pw_pool)
1800 NULLIFY (pw_env)
1801 NULLIFY (rho_r)
1802 CALL get_qs_env(qs_env=qs_env, &
1803 pw_env=pw_env, &
1804 rho=rho)
1805 CALL pw_env_get(pw_env=pw_env, &
1806 auxbas_pw_pool=auxbas_pw_pool)
1807 CALL qs_rho_get(rho, rho_r=rho_r)
1808 ALLOCATE (v_rspace_embed(dft_control%nspins))
1809
1810 embed_corr = 0.0_dp
1811
1812 DO ispin = 1, dft_control%nspins
1813 CALL auxbas_pw_pool%create_pw(pw=v_rspace_embed(ispin))
1814 CALL pw_zero(v_rspace_embed(ispin))
1815
1816 CALL pw_copy(qs_env%embed_pot, v_rspace_embed(ispin))
1817 embed_corr_local = 0.0_dp
1818
1819 ! Spin embedding potential in open-shell case
1820 IF (dft_control%nspins .EQ. 2) THEN
1821 IF (ispin .EQ. 1) CALL pw_axpy(qs_env%spin_embed_pot, v_rspace_embed(ispin), 1.0_dp)
1822 IF (ispin .EQ. 2) CALL pw_axpy(qs_env%spin_embed_pot, v_rspace_embed(ispin), -1.0_dp)
1823 END IF
1824 ! Integrate the density*potential
1825 embed_corr_local = pw_integral_ab(v_rspace_embed(ispin), rho_r(ispin))
1826
1827 embed_corr = embed_corr + embed_corr_local
1828
1829 END DO
1830
1831 ! If only energy requiested we delete the potential
1832 IF (just_energy) THEN
1833 DO ispin = 1, dft_control%nspins
1834 CALL auxbas_pw_pool%give_back_pw(v_rspace_embed(ispin))
1835 END DO
1836 DEALLOCATE (v_rspace_embed)
1837 END IF
1838
1839 CALL timestop(handle)
1840
1841 END SUBROUTINE get_embed_potential_energy
1842
1843END MODULE qs_ks_utils
cp_dbcsr_operations::dbcsr_allocate_matrix_set
Definition cp_dbcsr_operations.F:81
cp_dbcsr_operations::dbcsr_deallocate_matrix_set
Definition cp_dbcsr_operations.F:89
cp_fm_types::cp_fm_release
Definition cp_fm_types.F:90
cp_fm_types::cp_fm_to_fm
Definition cp_fm_types.F:85
cp_log_handling::cp_to_string
Definition cp_log_handling.F:90
kahan_sum::accurate_dot_product
Definition kahan_sum.F:52
kahan_sum::accurate_sum
Definition kahan_sum.F:41
pw_methods::pw_axpy
Definition pw_methods.F:164
pw_methods::pw_copy
Definition pw_methods.F:145
pw_methods::pw_integral_ab
Definition pw_methods.F:221
pw_methods::pw_integrate_function
Definition pw_methods.F:115
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
admm_types
Types and set/get functions for auxiliary density matrix methods.
Definition admm_types.F:15
admm_types::get_admm_env
subroutine, public get_admm_env(admm_env, mo_derivs_aux_fit, mos_aux_fit, sab_aux_fit, sab_aux_fit_asymm, sab_aux_fit_vs_orb, matrix_s_aux_fit, matrix_s_aux_fit_kp, matrix_s_aux_fit_vs_orb, matrix_s_aux_fit_vs_orb_kp, task_list_aux_fit, matrix_ks_aux_fit, matrix_ks_aux_fit_kp, matrix_ks_aux_fit_im, matrix_ks_aux_fit_dft, matrix_ks_aux_fit_hfx, matrix_ks_aux_fit_dft_kp, matrix_ks_aux_fit_hfx_kp, rho_aux_fit, rho_aux_fit_buffer, admm_dm)
Get routine for the ADMM env.
Definition admm_types.F:593
atomic_kind_types
Define the atomic kind types and their sub types.
Definition atomic_kind_types.F:23
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_operations
DBCSR operations in CP2K.
Definition cp_dbcsr_operations.F:18
cp_dbcsr_operations::cp_dbcsr_sm_fm_multiply
subroutine, public cp_dbcsr_sm_fm_multiply(matrix, fm_in, fm_out, ncol, alpha, beta)
multiply a dbcsr with a fm matrix
Definition cp_dbcsr_operations.F:744
cp_dbcsr_operations::copy_dbcsr_to_fm
subroutine, public copy_dbcsr_to_fm(matrix, fm)
Copy a DBCSR matrix to a BLACS matrix.
Definition cp_dbcsr_operations.F:208
cp_dbcsr_operations::cp_dbcsr_plus_fm_fm_t
subroutine, public cp_dbcsr_plus_fm_fm_t(sparse_matrix, matrix_v, matrix_g, ncol, alpha, keep_sparsity, symmetry_mode)
performs the multiplication sparse_matrix+dense_mat*dens_mat^T if matrix_g is not explicitly given,...
Definition cp_dbcsr_operations.F:887
cp_dbcsr_operations::copy_fm_to_dbcsr
subroutine, public copy_fm_to_dbcsr(fm, matrix, keep_sparsity)
Copy a BLACS matrix to a dbcsr matrix.
Definition cp_dbcsr_operations.F:118
cp_ddapc
Density Derived atomic point charges from a QM calculation (see Bloechl, J. Chem. Phys....
Definition cp_ddapc.F:15
cp_ddapc::cp_ddapc_apply_cd
subroutine, public cp_ddapc_apply_cd(qs_env, rho_tot_gspace, energy, v_hartree_gspace, calculate_forces, itype_of_density)
Routine to couple/decouple periodic images with the Bloechl scheme.
Definition cp_ddapc.F:226
cp_fm_struct
represent the structure of a full matrix
Definition cp_fm_struct.F:14
cp_fm_struct::cp_fm_struct_create
subroutine, public cp_fm_struct_create(fmstruct, para_env, context, nrow_global, ncol_global, nrow_block, ncol_block, descriptor, first_p_pos, local_leading_dimension, template_fmstruct, square_blocks, force_block)
allocates and initializes a full matrix structure
Definition cp_fm_struct.F:125
cp_fm_struct::cp_fm_struct_release
subroutine, public cp_fm_struct_release(fmstruct)
releases a full matrix structure
Definition cp_fm_struct.F:320
cp_fm_types
represent a full matrix distributed on many processors
Definition cp_fm_types.F:15
cp_fm_types::cp_fm_get_info
subroutine, public cp_fm_get_info(matrix, name, nrow_global, ncol_global, nrow_block, ncol_block, nrow_local, ncol_local, row_indices, col_indices, local_data, context, nrow_locals, ncol_locals, matrix_struct, para_env)
returns all kind of information about the full matrix
Definition cp_fm_types.F:1016
cp_fm_types::cp_fm_set_all
subroutine, public cp_fm_set_all(matrix, alpha, beta)
set all elements of a matrix to the same value, and optionally the diagonal to a different one
Definition cp_fm_types.F:535
cp_fm_types::cp_fm_create
subroutine, public cp_fm_create(matrix, matrix_struct, name, use_sp)
creates a new full matrix with the given structure
Definition cp_fm_types.F:167
cp_log_handling
various routines to log and control the output. The idea is that decisions about where to log should ...
Definition cp_log_handling.F:41
cp_log_handling::cp_get_default_logger
type(cp_logger_type) function, pointer, public cp_get_default_logger()
returns the default logger
Definition cp_log_handling.F:234
cp_output_handling
routines to handle the output, The idea is to remove the decision of wheter to output and what to out...
Definition cp_output_handling.F:25
cp_output_handling::cp_print_key_unit_nr
integer function, public cp_print_key_unit_nr(logger, basis_section, print_key_path, extension, middle_name, local, log_filename, ignore_should_output, file_form, file_position, file_action, file_status, do_backup, on_file, is_new_file, mpi_io, fout)
...
Definition cp_output_handling.F:803
cp_output_handling::cp_print_key_finished_output
subroutine, public cp_print_key_finished_output(unit_nr, logger, basis_section, print_key_path, local, ignore_should_output, on_file, mpi_io)
should be called after you finish working with a unit obtained with cp_print_key_unit_nr,...
Definition cp_output_handling.F:1013
cp_output_handling::cp_p_file
integer, parameter, public cp_p_file
Definition cp_output_handling.F:103
cp_output_handling::cp_print_key_should_output
integer function, public cp_print_key_should_output(iteration_info, basis_section, print_key_path, used_print_key, first_time)
returns what should be done with the given property if btest(res,cp_p_store) then the property should...
Definition cp_output_handling.F:345
hfx_admm_utils
Utilities for hfx and admm methods.
Definition hfx_admm_utils.F:17
hfx_admm_utils::tddft_hfx_matrix
subroutine, public tddft_hfx_matrix(matrix_ks, rho_ao, qs_env, update_energy, recalc_integrals, external_hfx_sections, external_x_data)
Add the hfx contributions to the Hamiltonian.
Definition hfx_admm_utils.F:2477
hfx_derivatives
Routines to calculate derivatives with respect to basis function origin.
Definition hfx_derivatives.F:14
hfx_derivatives::derivatives_four_center
subroutine, public derivatives_four_center(qs_env, rho_ao, rho_ao_resp, hfx_section, para_env, irep, use_virial, adiabatic_rescale_factor, resp_only, external_x_data)
computes four center derivatives for a full basis set and updates the forcesfock_4c arrays....
Definition hfx_derivatives.F:117
hfx_types
Types and set/get functions for HFX.
Definition hfx_types.F:15
input_constants
collects all constants needed in input so that they can be used without circular dependencies
Definition input_constants.F:17
input_constants::sic_list_unpaired
integer, parameter, public sic_list_unpaired
Definition input_constants.F:573
input_constants::sic_mauri_spz
integer, parameter, public sic_mauri_spz
Definition input_constants.F:568
input_constants::cdft_beta_constraint
integer, parameter, public cdft_beta_constraint
Definition input_constants.F:766
input_constants::cdft_magnetization_constraint
integer, parameter, public cdft_magnetization_constraint
Definition input_constants.F:766
input_constants::sic_list_all
integer, parameter, public sic_list_all
Definition input_constants.F:573
input_constants::cdft_charge_constraint
integer, parameter, public cdft_charge_constraint
Definition input_constants.F:766
input_constants::sic_eo
integer, parameter, public sic_eo
Definition input_constants.F:568
input_constants::do_ppl_grid
integer, parameter, public do_ppl_grid
Definition input_constants.F:274
input_constants::do_admm_aux_exch_func_none
integer, parameter, public do_admm_aux_exch_func_none
Definition input_constants.F:863
input_constants::sic_mauri_us
integer, parameter, public sic_mauri_us
Definition input_constants.F:568
input_constants::sic_none
integer, parameter, public sic_none
Definition input_constants.F:568
input_constants::cdft_alpha_constraint
integer, parameter, public cdft_alpha_constraint
Definition input_constants.F:766
input_constants::sic_ad
integer, parameter, public sic_ad
Definition input_constants.F:568
input_section_types
objects that represent the structure of input sections and the data contained in an input section
Definition input_section_types.F:15
input_section_types::section_vals_get_subs_vals
recursive type(section_vals_type) function, pointer, public section_vals_get_subs_vals(section_vals, subsection_name, i_rep_section, can_return_null)
returns the values of the requested subsection
Definition input_section_types.F:724
input_section_types::section_vals_val_get
subroutine, public section_vals_val_get(section_vals, keyword_name, i_rep_section, i_rep_val, n_rep_val, val, l_val, i_val, r_val, c_val, l_vals, i_vals, r_vals, c_vals, explicit)
returns the requested value
Definition input_section_types.F:1040
kahan_sum
sums arrays of real/complex numbers with much reduced round-off as compared to a naive implementation...
Definition kahan_sum.F:29
kinds
Defines the basic variable types.
Definition kinds.F:23
kinds::dp
integer, parameter, public dp
Definition kinds.F:34
kinds::default_string_length
integer, parameter, public default_string_length
Definition kinds.F:57
kpoint_types
Types and basic routines needed for a kpoint calculation.
Definition kpoint_types.F:15
kpoint_types::get_kpoint_info
subroutine, public get_kpoint_info(kpoint, kp_scheme, nkp_grid, kp_shift, symmetry, verbose, full_grid, use_real_wfn, eps_geo, parallel_group_size, kp_range, nkp, xkp, wkp, para_env, blacs_env_all, para_env_kp, para_env_inter_kp, blacs_env, kp_env, kp_aux_env, mpools, iogrp, nkp_groups, kp_dist, cell_to_index, index_to_cell, sab_nl, sab_nl_nosym)
Retrieve information from a kpoint environment.
Definition kpoint_types.F:333
lri_environment_methods
Calculates integral matrices for LRIGPW method lri : local resolution of the identity.
Definition lri_environment_methods.F:18
lri_environment_methods::v_int_ppl_update
subroutine, public v_int_ppl_update(qs_env, lri_v_int, calculate_forces)
...
Definition lri_environment_methods.F:1189
lri_environment_types
contains the types and subroutines for dealing with the lri_env lri : local resolution of the identit...
Definition lri_environment_types.F:18
lri_forces
Calculates forces for LRIGPW method lri : local resolution of the identity.
Definition lri_forces.F:16
lri_forces::calculate_lri_forces
subroutine, public calculate_lri_forces(lri_env, lri_density, qs_env, pmatrix, atomic_kind_set)
calculates the lri forces
Definition lri_forces.F:81
lri_forces::calculate_ri_forces
subroutine, public calculate_ri_forces(lri_env, lri_density, qs_env, pmatrix, atomic_kind_set)
calculates the ri forces
Definition lri_forces.F:673
lri_ks_methods
routines that build the Kohn-Sham matrix for the LRIGPW and xc parts
Definition lri_ks_methods.F:15
lri_ks_methods::calculate_lri_ks_matrix
subroutine, public calculate_lri_ks_matrix(lri_env, lri_v_int, h_matrix, atomic_kind_set, cell_to_index)
update of LRIGPW KS matrix
Definition lri_ks_methods.F:65
lri_ks_methods::calculate_ri_ks_matrix
subroutine, public calculate_ri_ks_matrix(lri_env, lri_v_int, h_matrix, s_matrix, atomic_kind_set, ispin)
update of RIGPW KS matrix
Definition lri_ks_methods.F:284
message_passing
Interface to the message passing library MPI.
Definition message_passing.F:23
ps_implicit_types
Types containing essential information for running implicit (iterative) Poisson solver.
Definition ps_implicit_types.F:15
ps_implicit_types::neumann_bc
integer, parameter, public neumann_bc
Definition ps_implicit_types.F:32
ps_implicit_types::mixed_bc
integer, parameter, public mixed_bc
Definition ps_implicit_types.F:32
ps_implicit_types::mixed_periodic_bc
integer, parameter, public mixed_periodic_bc
Definition ps_implicit_types.F:32
ps_implicit_types::periodic_bc
integer, parameter, public periodic_bc
Definition ps_implicit_types.F:32
pw_env_types
container for various plainwaves related things
Definition pw_env_types.F:14
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_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_poisson_types::pw_poisson_implicit
integer, parameter, public pw_poisson_implicit
Definition pw_poisson_types.F:66
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_cdft_types
Defines CDFT control structures.
Definition qs_cdft_types.F:14
qs_charges_types
container for information about total charges on the grids
Definition qs_charges_types.F:14
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_energy_types
Definition qs_energy_types.F:14
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_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_qmmm_methods
Definition qs_ks_qmmm_methods.F:11
qs_ks_qmmm_methods::qmmm_modify_hartree_pot
subroutine, public qmmm_modify_hartree_pot(v_hartree, v_qmmm, scale)
Modify the hartree potential in order to include the QM/MM correction.
Definition qs_ks_qmmm_methods.F:198
qs_ks_types
Definition qs_ks_types.F:15
qs_ks_types::get_ks_env
subroutine, public get_ks_env(ks_env, v_hartree_rspace, s_mstruct_changed, rho_changed, potential_changed, forces_up_to_date, complex_ks, matrix_h, matrix_h_im, matrix_ks, matrix_ks_im, matrix_vxc, kinetic, matrix_s, matrix_s_ri_aux, matrix_w, matrix_p_mp2, matrix_p_mp2_admm, matrix_h_kp, matrix_h_im_kp, matrix_ks_kp, matrix_vxc_kp, kinetic_kp, matrix_s_kp, matrix_w_kp, matrix_s_ri_aux_kp, matrix_ks_im_kp, rho, rho_xc, vppl, rho_core, rho_nlcc, rho_nlcc_g, vee, neighbor_list_id, sab_orb, sab_all, sac_ae, sac_ppl, sac_lri, sap_ppnl, sap_oce, sab_lrc, sab_se, sab_xtbe, sab_tbe, sab_core, sab_xb, sab_xtb_nonbond, sab_vdw, sab_scp, sab_almo, sab_kp, sab_kp_nosym, task_list, task_list_soft, kpoints, do_kpoints, atomic_kind_set, qs_kind_set, cell, cell_ref, use_ref_cell, particle_set, energy, force, local_particles, local_molecules, molecule_kind_set, molecule_set, subsys, cp_subsys, virial, results, atprop, nkind, natom, dft_control, dbcsr_dist, distribution_2d, pw_env, para_env, blacs_env, nelectron_total, nelectron_spin)
...
Definition qs_ks_types.F:330
qs_ks_utils
routines that build the Kohn-Sham matrix (i.e calculate the coulomb and xc parts
Definition qs_ks_utils.F:22
qs_ks_utils::print_densities
subroutine, public print_densities(qs_env, rho)
...
Definition qs_ks_utils.F:877
qs_ks_utils::get_embed_potential_energy
subroutine, public get_embed_potential_energy(qs_env, rho, v_rspace_embed, dft_control, embed_corr, just_energy)
...
Definition qs_ks_utils.F:1782
qs_ks_utils::low_spin_roks
subroutine, public low_spin_roks(energy, qs_env, dft_control, do_hfx, just_energy, calculate_forces, auxbas_pw_pool)
do ROKS calculations yielding low spin states
Definition qs_ks_utils.F:149
qs_ks_utils::sum_up_and_integrate
subroutine, public sum_up_and_integrate(qs_env, ks_matrix, rho, my_rho, vppl_rspace, v_rspace_new, v_rspace_new_aux_fit, v_tau_rspace, v_tau_rspace_aux_fit, v_sic_rspace, v_spin_ddapc_rest_r, v_sccs_rspace, v_rspace_embed, cdft_control, calculate_forces)
Sum up all potentials defined on the grid and integrate.
Definition qs_ks_utils.F:1248
qs_ks_utils::print_detailed_energy
subroutine, public print_detailed_energy(qs_env, dft_control, input, energy, mulliken_order_p)
Print detailed energies.
Definition qs_ks_utils.F:1007
qs_ks_utils::calculate_zmp_potential
subroutine, public calculate_zmp_potential(qs_env, v_rspace_new, rho, exc)
Calculate the ZMP potential and energy as in Zhao, Morrison Parr PRA 50i, 2138 (1994) V_c^\lambda def...
Definition qs_ks_utils.F:1669
qs_ks_utils::calc_v_sic_rspace
subroutine, public calc_v_sic_rspace(v_sic_rspace, energy, qs_env, dft_control, rho, poisson_env, just_energy, calculate_forces, auxbas_pw_pool)
do sic calculations on the spin density
Definition qs_ks_utils.F:758
qs_ks_utils::sic_explicit_orbitals
subroutine, public sic_explicit_orbitals(energy, qs_env, dft_control, poisson_env, just_energy, calculate_forces, auxbas_pw_pool)
do sic calculations on explicit orbitals
Definition qs_ks_utils.F:465
qs_ks_utils::compute_matrix_vxc
subroutine, public compute_matrix_vxc(qs_env, v_rspace, matrix_vxc)
compute matrix_vxc, defined via the potential created by qs_vxc_create ignores things like tau functi...
Definition qs_ks_utils.F:1174
qs_mo_types
Definition and initialisation of the mo data type.
Definition qs_mo_types.F:22
qs_mo_types::get_mo_set
subroutine, public get_mo_set(mo_set, maxocc, homo, lfomo, nao, nelectron, n_el_f, nmo, eigenvalues, occupation_numbers, mo_coeff, mo_coeff_b, uniform_occupation, kts, mu, flexible_electron_count)
Get the components of a MO set data structure.
Definition qs_mo_types.F:397
qs_rho_types
superstucture that hold various representations of the density and keeps track of which ones are vali...
Definition qs_rho_types.F:18
qs_rho_types::qs_rho_get
subroutine, public qs_rho_get(rho_struct, rho_ao, rho_ao_im, rho_ao_kp, rho_ao_im_kp, rho_r, drho_r, rho_g, drho_g, tau_r, tau_g, rho_r_valid, drho_r_valid, rho_g_valid, drho_g_valid, tau_r_valid, tau_g_valid, tot_rho_r, tot_rho_g, rho_r_sccs, soft_valid, complex_rho_ao)
returns info about the density described by this object. If some representation is not available an e...
Definition qs_rho_types.F:229
task_list_types
types for task lists
Definition task_list_types.F:14
virial_types
Definition virial_types.F:13
xc
Exchange and Correlation functional calculations.
Definition xc.F:17
xc::xc_exc_calc
real(kind=dp) function, public xc_exc_calc(rho_r, rho_g, tau, xc_section, pw_pool)
calculates just the exchange and correlation energy (no vxc)
Definition xc.F:1449
xc::xc_vxc_pw_create1
subroutine, public xc_vxc_pw_create1(vxc_rho, vxc_tau, rho_r, rho_g, tau, exc, xc_section, pw_pool, compute_virial, virial_xc, exc_r)
Exchange and Correlation functional calculations. depending on the selected functional_routine calls ...
Definition xc.F:150
admm_types::admm_type
stores some data used in wavefunction fitting
Definition admm_types.F:120
atomic_kind_types::atomic_kind_type
Provides all information about an atomic kind.
Definition atomic_kind_types.F:45
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_struct::cp_fm_struct_type
keeps the information about the structure of a full matrix
Definition cp_fm_struct.F:82
cp_fm_types::cp_fm_type
represent a full matrix
Definition cp_fm_types.F:116
cp_log_handling::cp_logger_type
type of a logger, at the moment it contains just a print level starting at which level it should be l...
Definition cp_log_handling.F:140
hfx_types::hfx_type
stores some data used in construction of Kohn-Sham matrix
Definition hfx_types.F:509
input_section_types::section_vals_type
stores the values of a section
Definition input_section_types.F:126
kpoint_types::kpoint_type
Contains information about kpoints.
Definition kpoint_types.F:138
lri_environment_types::lri_density_type
Definition lri_environment_types.F:357
lri_environment_types::lri_environment_type
Definition lri_environment_types.F:269
lri_environment_types::lri_kind_type
Definition lri_environment_types.F:330
message_passing::mp_para_env_type
stores all the informations relevant to an mpi environment
Definition message_passing.F:763
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_cdft_types::cdft_control_type
Definition qs_cdft_types.F:220
qs_charges_types::qs_charges_type
Container for information about total charges on the grids.
Definition qs_charges_types.F:41
qs_energy_types::qs_energy_type
Definition qs_energy_types.F:25
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_mo_types::mo_set_type
Definition qs_mo_types.F:46
qs_rho_types::qs_rho_type
keeps the density in various representations, keeping track of which ones are valid.
Definition qs_rho_types.F:62
task_list_types::task_list_type
Definition task_list_types.F:58
virial_types::virial_type
Definition virial_types.F:26