Line data Source code
1 : !--------------------------------------------------------------------------------------------------!
2 : ! CP2K: A general program to perform molecular dynamics simulations !
3 : ! Copyright 2000-2025 CP2K developers group <https://cp2k.org> !
4 : ! !
5 : ! SPDX-License-Identifier: GPL-2.0-or-later !
6 : !--------------------------------------------------------------------------------------------------!
7 :
8 : ! **************************************************************************************************
9 : !> \brief routines 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 :
22 : MODULE 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_api, ONLY: &
29 : dbcsr_add, dbcsr_copy, dbcsr_deallocate_matrix, dbcsr_get_info, dbcsr_init_p, &
30 : dbcsr_multiply, dbcsr_p_type, dbcsr_release_p, dbcsr_scale, dbcsr_set, dbcsr_type
31 : USE cp_dbcsr_contrib, ONLY: dbcsr_dot,&
32 : dbcsr_scale_by_vector
33 : USE cp_dbcsr_operations, ONLY: copy_dbcsr_to_fm,&
34 : copy_fm_to_dbcsr,&
35 : cp_dbcsr_plus_fm_fm_t,&
36 : cp_dbcsr_sm_fm_multiply,&
37 : dbcsr_allocate_matrix_set,&
38 : dbcsr_deallocate_matrix_set
39 : USE cp_ddapc, ONLY: cp_ddapc_apply_CD
40 : USE cp_fm_struct, ONLY: cp_fm_struct_create,&
41 : cp_fm_struct_release,&
42 : cp_fm_struct_type
43 : USE cp_fm_types, ONLY: cp_fm_create,&
44 : cp_fm_get_info,&
45 : cp_fm_release,&
46 : cp_fm_set_all,&
47 : cp_fm_to_fm,&
48 : cp_fm_type
49 : USE cp_log_handling, ONLY: cp_get_default_logger,&
50 : cp_logger_type,&
51 : cp_to_string
52 : USE cp_output_handling, ONLY: cp_p_file,&
53 : cp_print_key_finished_output,&
54 : cp_print_key_should_output,&
55 : cp_print_key_unit_nr
56 : USE hfx_admm_utils, ONLY: tddft_hfx_matrix
57 : USE hfx_derivatives, ONLY: derivatives_four_center
58 : USE hfx_types, ONLY: hfx_type
59 : USE input_constants, ONLY: &
60 : cdft_alpha_constraint, cdft_beta_constraint, cdft_charge_constraint, &
61 : cdft_magnetization_constraint, do_admm_aux_exch_func_none, do_ppl_grid, sic_ad, sic_eo, &
62 : sic_list_all, sic_list_unpaired, sic_mauri_spz, sic_mauri_us, sic_none
63 : USE input_section_types, ONLY: section_vals_get_subs_vals,&
64 : section_vals_type,&
65 : section_vals_val_get
66 : USE kahan_sum, ONLY: accurate_dot_product,&
67 : accurate_sum
68 : USE kinds, ONLY: default_string_length,&
69 : dp
70 : USE kpoint_types, ONLY: get_kpoint_info,&
71 : kpoint_type
72 : USE lri_environment_methods, ONLY: v_int_ppl_update
73 : USE lri_environment_types, ONLY: lri_density_type,&
74 : lri_environment_type,&
75 : lri_kind_type
76 : USE lri_forces, ONLY: calculate_lri_forces,&
77 : calculate_ri_forces
78 : USE lri_ks_methods, ONLY: calculate_lri_ks_matrix,&
79 : calculate_ri_ks_matrix
80 : USE message_passing, ONLY: mp_para_env_type
81 : USE ps_implicit_types, ONLY: MIXED_BC,&
82 : MIXED_PERIODIC_BC,&
83 : NEUMANN_BC,&
84 : PERIODIC_BC
85 : USE pw_env_types, ONLY: pw_env_get,&
86 : pw_env_type
87 : USE pw_methods, ONLY: pw_axpy,&
88 : pw_copy,&
89 : pw_integral_ab,&
90 : pw_integrate_function,&
91 : pw_scale,&
92 : pw_transfer,&
93 : pw_zero
94 : USE pw_poisson_methods, ONLY: pw_poisson_solve
95 : USE pw_poisson_types, ONLY: pw_poisson_implicit,&
96 : pw_poisson_type
97 : USE pw_pool_types, ONLY: pw_pool_type
98 : USE pw_types, ONLY: pw_c1d_gs_type,&
99 : pw_r3d_rs_type
100 : USE qs_cdft_types, ONLY: cdft_control_type
101 : USE qs_charges_types, ONLY: qs_charges_type
102 : USE qs_collocate_density, ONLY: calculate_rho_elec
103 : USE qs_energy_types, ONLY: qs_energy_type
104 : USE qs_environment_types, ONLY: get_qs_env,&
105 : qs_environment_type
106 : USE qs_force_types, ONLY: qs_force_type
107 : USE qs_integrate_potential, ONLY: integrate_v_rspace,&
108 : integrate_v_rspace_diagonal,&
109 : integrate_v_rspace_one_center
110 : USE qs_kind_types, ONLY: get_qs_kind_set,&
111 : qs_kind_type
112 : USE qs_ks_qmmm_methods, ONLY: qmmm_modify_hartree_pot
113 : USE qs_ks_types, ONLY: get_ks_env,&
114 : qs_ks_env_type
115 : USE qs_mo_types, ONLY: get_mo_set,&
116 : mo_set_type
117 : USE qs_rho_types, ONLY: qs_rho_get,&
118 : qs_rho_type
119 : USE task_list_types, ONLY: task_list_type
120 : USE virial_types, ONLY: virial_type
121 : USE xc, ONLY: xc_exc_calc,&
122 : xc_vxc_pw_create1
123 : #include "./base/base_uses.f90"
124 :
125 : IMPLICIT NONE
126 :
127 : PRIVATE
128 :
129 : LOGICAL, PARAMETER :: debug_this_module = .TRUE.
130 : CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'qs_ks_utils'
131 :
132 : PUBLIC :: low_spin_roks, sic_explicit_orbitals, calc_v_sic_rspace, print_densities, &
133 : print_detailed_energy, compute_matrix_vxc, sum_up_and_integrate, &
134 : calculate_zmp_potential, get_embed_potential_energy
135 :
136 : CONTAINS
137 :
138 : ! **************************************************************************************************
139 : !> \brief do ROKS calculations yielding low spin states
140 : !> \param energy ...
141 : !> \param qs_env ...
142 : !> \param dft_control ...
143 : !> \param do_hfx ...
144 : !> \param just_energy ...
145 : !> \param calculate_forces ...
146 : !> \param auxbas_pw_pool ...
147 : ! **************************************************************************************************
148 98303 : SUBROUTINE low_spin_roks(energy, qs_env, dft_control, do_hfx, just_energy, &
149 : calculate_forces, auxbas_pw_pool)
150 :
151 : TYPE(qs_energy_type), POINTER :: energy
152 : TYPE(qs_environment_type), POINTER :: qs_env
153 : TYPE(dft_control_type), POINTER :: dft_control
154 : LOGICAL, INTENT(IN) :: do_hfx, just_energy, calculate_forces
155 : TYPE(pw_pool_type), POINTER :: auxbas_pw_pool
156 :
157 : CHARACTER(*), PARAMETER :: routineN = 'low_spin_roks'
158 :
159 : INTEGER :: handle, irep, ispin, iterm, k, k_alpha, &
160 : k_beta, n_rep, Nelectron, Nspin, Nterms
161 98303 : INTEGER, DIMENSION(:), POINTER :: ivec
162 98303 : INTEGER, DIMENSION(:, :, :), POINTER :: occupations
163 : LOGICAL :: compute_virial, in_range, &
164 : uniform_occupation
165 : REAL(KIND=dp) :: ehfx, exc
166 : REAL(KIND=dp), DIMENSION(3, 3) :: virial_xc_tmp
167 98303 : REAL(KIND=dp), DIMENSION(:), POINTER :: energy_scaling, rvec, scaling
168 : TYPE(cell_type), POINTER :: cell
169 98303 : TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_h, matrix_hfx, matrix_p, mdummy, &
170 98303 : mo_derivs, rho_ao
171 98303 : TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: matrix_p2
172 : TYPE(dbcsr_type), POINTER :: dbcsr_deriv, fm_deriv, fm_scaled, &
173 : mo_coeff
174 98303 : TYPE(hfx_type), DIMENSION(:, :), POINTER :: x_data
175 98303 : TYPE(mo_set_type), DIMENSION(:), POINTER :: mo_array
176 : TYPE(mp_para_env_type), POINTER :: para_env
177 98303 : TYPE(pw_c1d_gs_type), DIMENSION(:), POINTER :: rho_g
178 : TYPE(pw_env_type), POINTER :: pw_env
179 : TYPE(pw_pool_type), POINTER :: xc_pw_pool
180 : TYPE(pw_r3d_rs_type) :: work_v_rspace
181 98303 : TYPE(pw_r3d_rs_type), DIMENSION(:), POINTER :: rho_r, tau, vxc, vxc_tau
182 : TYPE(qs_ks_env_type), POINTER :: ks_env
183 : TYPE(qs_rho_type), POINTER :: rho
184 : TYPE(section_vals_type), POINTER :: hfx_section, input, &
185 : low_spin_roks_section, xc_section
186 : TYPE(virial_type), POINTER :: virial
187 :
188 97985 : IF (.NOT. dft_control%low_spin_roks) RETURN
189 :
190 318 : CALL timeset(routineN, handle)
191 :
192 318 : NULLIFY (ks_env, rho_ao)
193 :
194 : ! Test for not compatible options
195 318 : IF (dft_control%qs_control%gapw .OR. dft_control%qs_control%gapw_xc) THEN
196 0 : CALL cp_abort(__LOCATION__, "GAPW/GAPW_XC are not compatible with low spin ROKS method.")
197 : END IF
198 318 : IF (dft_control%do_admm) THEN
199 0 : CALL cp_abort(__LOCATION__, "ADMM not compatible with low spin ROKS method.")
200 : END IF
201 318 : IF (dft_control%do_admm) THEN
202 0 : IF (qs_env%admm_env%aux_exch_func /= do_admm_aux_exch_func_none) THEN
203 : CALL cp_abort(__LOCATION__, "ADMM with XC correction functional "// &
204 0 : "not compatible with low spin ROKS method.")
205 : END IF
206 : END IF
207 318 : IF (dft_control%qs_control%semi_empirical .OR. dft_control%qs_control%dftb .OR. &
208 : dft_control%qs_control%xtb) THEN
209 0 : CALL cp_abort(__LOCATION__, "SE/xTB/DFTB are not compatible with low spin ROKS method.")
210 : END IF
211 :
212 : CALL get_qs_env(qs_env, &
213 : ks_env=ks_env, &
214 : mo_derivs=mo_derivs, &
215 : mos=mo_array, &
216 : rho=rho, &
217 : pw_env=pw_env, &
218 : input=input, &
219 : cell=cell, &
220 318 : virial=virial)
221 :
222 318 : CALL qs_rho_get(rho, rho_ao=rho_ao)
223 :
224 318 : compute_virial = virial%pv_calculate .AND. (.NOT. virial%pv_numer)
225 318 : xc_section => section_vals_get_subs_vals(input, "DFT%XC")
226 318 : hfx_section => section_vals_get_subs_vals(input, "DFT%XC%HF")
227 :
228 : ! some assumptions need to be checked
229 : ! we have two spins
230 318 : CPASSERT(SIZE(mo_array, 1) == 2)
231 318 : Nspin = 2
232 : ! we want uniform occupations
233 318 : CALL get_mo_set(mo_set=mo_array(1), uniform_occupation=uniform_occupation)
234 318 : CPASSERT(uniform_occupation)
235 318 : CALL get_mo_set(mo_set=mo_array(2), mo_coeff_b=mo_coeff, uniform_occupation=uniform_occupation)
236 318 : CPASSERT(uniform_occupation)
237 318 : IF (do_hfx .AND. calculate_forces .AND. compute_virial) THEN
238 0 : CALL cp_abort(__LOCATION__, "ROKS virial with HFX not available.")
239 : END IF
240 :
241 318 : NULLIFY (dbcsr_deriv)
242 318 : CALL dbcsr_init_p(dbcsr_deriv)
243 318 : CALL dbcsr_copy(dbcsr_deriv, mo_derivs(1)%matrix)
244 318 : CALL dbcsr_set(dbcsr_deriv, 0.0_dp)
245 :
246 : ! basic info
247 318 : CALL get_mo_set(mo_set=mo_array(1), mo_coeff_b=mo_coeff)
248 318 : CALL dbcsr_get_info(mo_coeff, nfullcols_total=k_alpha)
249 318 : CALL get_mo_set(mo_set=mo_array(2), mo_coeff_b=mo_coeff)
250 318 : CALL dbcsr_get_info(mo_coeff, nfullcols_total=k_beta)
251 :
252 : ! read the input
253 318 : low_spin_roks_section => section_vals_get_subs_vals(input, "DFT%LOW_SPIN_ROKS")
254 :
255 318 : CALL section_vals_val_get(low_spin_roks_section, "ENERGY_SCALING", r_vals=rvec)
256 318 : Nterms = SIZE(rvec)
257 954 : ALLOCATE (energy_scaling(Nterms))
258 1590 : energy_scaling = rvec !? just wondering, should this add up to 1, in which case we should cpp?
259 :
260 318 : CALL section_vals_val_get(low_spin_roks_section, "SPIN_CONFIGURATION", n_rep_val=n_rep)
261 318 : CPASSERT(n_rep == Nterms)
262 318 : CALL section_vals_val_get(low_spin_roks_section, "SPIN_CONFIGURATION", i_rep_val=1, i_vals=ivec)
263 318 : Nelectron = SIZE(ivec)
264 318 : CPASSERT(Nelectron == k_alpha - k_beta)
265 1272 : ALLOCATE (occupations(2, Nelectron, Nterms))
266 4770 : occupations = 0
267 954 : DO iterm = 1, Nterms
268 636 : CALL section_vals_val_get(low_spin_roks_section, "SPIN_CONFIGURATION", i_rep_val=iterm, i_vals=ivec)
269 636 : CPASSERT(Nelectron == SIZE(ivec))
270 3816 : in_range = ALL(ivec >= 1) .AND. ALL(ivec <= 2)
271 636 : CPASSERT(in_range)
272 2226 : DO k = 1, Nelectron
273 1908 : occupations(ivec(k), k, iterm) = 1
274 : END DO
275 : END DO
276 :
277 : ! set up general data structures
278 : ! density matrices, kohn-sham matrices
279 :
280 318 : NULLIFY (matrix_p)
281 318 : CALL dbcsr_allocate_matrix_set(matrix_p, Nspin)
282 954 : DO ispin = 1, Nspin
283 636 : ALLOCATE (matrix_p(ispin)%matrix)
284 : CALL dbcsr_copy(matrix_p(ispin)%matrix, rho_ao(1)%matrix, &
285 636 : name="density matrix low spin roks")
286 954 : CALL dbcsr_set(matrix_p(ispin)%matrix, 0.0_dp)
287 : END DO
288 :
289 318 : NULLIFY (matrix_h)
290 318 : CALL dbcsr_allocate_matrix_set(matrix_h, Nspin)
291 954 : DO ispin = 1, Nspin
292 636 : ALLOCATE (matrix_h(ispin)%matrix)
293 : CALL dbcsr_copy(matrix_h(ispin)%matrix, rho_ao(1)%matrix, &
294 636 : name="KS matrix low spin roks")
295 954 : CALL dbcsr_set(matrix_h(ispin)%matrix, 0.0_dp)
296 : END DO
297 :
298 318 : IF (do_hfx) THEN
299 184 : NULLIFY (matrix_hfx)
300 184 : CALL dbcsr_allocate_matrix_set(matrix_hfx, Nspin)
301 552 : DO ispin = 1, Nspin
302 368 : ALLOCATE (matrix_hfx(ispin)%matrix)
303 : CALL dbcsr_copy(matrix_hfx(ispin)%matrix, rho_ao(1)%matrix, &
304 552 : name="HFX matrix low spin roks")
305 : END DO
306 : END IF
307 :
308 : ! grids in real and g space for rho and vxc
309 : ! tau functionals are not supported
310 318 : NULLIFY (tau, vxc_tau, vxc)
311 318 : CALL pw_env_get(pw_env, xc_pw_pool=xc_pw_pool)
312 :
313 954 : ALLOCATE (rho_r(Nspin))
314 954 : ALLOCATE (rho_g(Nspin))
315 954 : DO ispin = 1, Nspin
316 636 : CALL auxbas_pw_pool%create_pw(rho_r(ispin))
317 954 : CALL auxbas_pw_pool%create_pw(rho_g(ispin))
318 : END DO
319 318 : CALL auxbas_pw_pool%create_pw(work_v_rspace)
320 :
321 : ! get mo matrices needed to construct the density matrices
322 : ! we will base all on the alpha spin matrix, obviously possible in ROKS
323 318 : CALL get_mo_set(mo_set=mo_array(1), mo_coeff_b=mo_coeff)
324 318 : NULLIFY (fm_scaled, fm_deriv)
325 318 : CALL dbcsr_init_p(fm_scaled)
326 318 : CALL dbcsr_init_p(fm_deriv)
327 318 : CALL dbcsr_copy(fm_scaled, mo_coeff)
328 318 : CALL dbcsr_copy(fm_deriv, mo_coeff)
329 :
330 954 : ALLOCATE (scaling(k_alpha))
331 :
332 : ! for each term, add it with the given scaling factor to the energy, and compute the required derivatives
333 954 : DO iterm = 1, Nterms
334 :
335 1908 : DO ispin = 1, Nspin
336 : ! compute the proper density matrices with the required occupations
337 1272 : CALL dbcsr_set(matrix_p(ispin)%matrix, 0.0_dp)
338 10176 : scaling = 1.0_dp
339 3816 : scaling(k_alpha - Nelectron + 1:k_alpha) = occupations(ispin, :, iterm)
340 1272 : CALL dbcsr_copy(fm_scaled, mo_coeff)
341 1272 : CALL dbcsr_scale_by_vector(fm_scaled, scaling, side='right')
342 : CALL dbcsr_multiply('n', 't', 1.0_dp, mo_coeff, fm_scaled, &
343 1272 : 0.0_dp, matrix_p(ispin)%matrix, retain_sparsity=.TRUE.)
344 : ! compute the densities on the grid
345 : CALL calculate_rho_elec(matrix_p=matrix_p(ispin)%matrix, &
346 : rho=rho_r(ispin), rho_gspace=rho_g(ispin), &
347 1908 : ks_env=ks_env)
348 : END DO
349 :
350 : ! compute the exchange energies / potential if needed
351 636 : IF (just_energy) THEN
352 : exc = xc_exc_calc(rho_r=rho_r, rho_g=rho_g, tau=tau, xc_section=xc_section, &
353 48 : pw_pool=xc_pw_pool)
354 : ELSE
355 588 : CPASSERT(.NOT. compute_virial)
356 : CALL xc_vxc_pw_create1(vxc_rho=vxc, rho_r=rho_r, &
357 : rho_g=rho_g, tau=tau, vxc_tau=vxc_tau, exc=exc, xc_section=xc_section, &
358 588 : pw_pool=xc_pw_pool, compute_virial=.FALSE., virial_xc=virial_xc_tmp)
359 : END IF
360 :
361 636 : energy%exc = energy%exc + energy_scaling(iterm)*exc
362 :
363 636 : IF (do_hfx) THEN
364 : ! Add Hartree-Fock contribution
365 1104 : DO ispin = 1, Nspin
366 1104 : CALL dbcsr_set(matrix_hfx(ispin)%matrix, 0.0_dp)
367 : END DO
368 368 : ehfx = energy%ex
369 : CALL tddft_hfx_matrix(matrix_hfx, matrix_p, qs_env, &
370 368 : recalc_integrals=.FALSE., update_energy=.TRUE.)
371 368 : energy%ex = ehfx + energy_scaling(iterm)*energy%ex
372 : END IF
373 :
374 : ! add the corresponding derivatives to the MO derivatives
375 954 : IF (.NOT. just_energy) THEN
376 : ! get the potential in matrix form
377 1764 : DO ispin = 1, Nspin
378 1176 : CALL dbcsr_set(matrix_h(ispin)%matrix, 0.0_dp)
379 : ! use a work_v_rspace
380 1176 : CALL pw_axpy(vxc(ispin), work_v_rspace, energy_scaling(iterm)*vxc(ispin)%pw_grid%dvol, 0.0_dp)
381 : CALL integrate_v_rspace(v_rspace=work_v_rspace, pmat=matrix_p(ispin), hmat=matrix_h(ispin), &
382 1176 : qs_env=qs_env, calculate_forces=calculate_forces)
383 1764 : CALL auxbas_pw_pool%give_back_pw(vxc(ispin))
384 : END DO
385 588 : DEALLOCATE (vxc)
386 :
387 588 : IF (do_hfx) THEN
388 : ! add HFX contribution
389 984 : DO ispin = 1, Nspin
390 : CALL dbcsr_add(matrix_h(ispin)%matrix, matrix_hfx(ispin)%matrix, &
391 984 : 1.0_dp, energy_scaling(iterm))
392 : END DO
393 328 : IF (calculate_forces) THEN
394 8 : CALL get_qs_env(qs_env, x_data=x_data, para_env=para_env)
395 8 : IF (x_data(1, 1)%n_rep_hf /= 1) THEN
396 : CALL cp_abort(__LOCATION__, "Multiple HFX section forces not compatible "// &
397 0 : "with low spin ROKS method.")
398 : END IF
399 8 : IF (x_data(1, 1)%do_hfx_ri) THEN
400 0 : CALL cp_abort(__LOCATION__, "HFX_RI forces not compatible with low spin ROKS method.")
401 : ELSE
402 8 : irep = 1
403 8 : NULLIFY (mdummy)
404 8 : matrix_p2(1:Nspin, 1:1) => matrix_p(1:Nspin)
405 : CALL derivatives_four_center(qs_env, matrix_p2, mdummy, hfx_section, para_env, &
406 : irep, compute_virial, &
407 8 : adiabatic_rescale_factor=energy_scaling(iterm))
408 : END IF
409 : END IF
410 :
411 : END IF
412 :
413 : ! add this to the mo_derivs, again based on the alpha mo_coeff
414 1764 : DO ispin = 1, Nspin
415 : CALL dbcsr_multiply('n', 'n', 1.0_dp, matrix_h(ispin)%matrix, mo_coeff, &
416 1176 : 0.0_dp, dbcsr_deriv, last_column=k_alpha)
417 :
418 9408 : scaling = 1.0_dp
419 3528 : scaling(k_alpha - Nelectron + 1:k_alpha) = occupations(ispin, :, iterm)
420 1176 : CALL dbcsr_scale_by_vector(dbcsr_deriv, scaling, side='right')
421 1764 : CALL dbcsr_add(mo_derivs(1)%matrix, dbcsr_deriv, 1.0_dp, 1.0_dp)
422 : END DO
423 :
424 : END IF
425 :
426 : END DO
427 :
428 : ! release allocated memory
429 954 : DO ispin = 1, Nspin
430 636 : CALL auxbas_pw_pool%give_back_pw(rho_r(ispin))
431 954 : CALL auxbas_pw_pool%give_back_pw(rho_g(ispin))
432 : END DO
433 318 : DEALLOCATE (rho_r, rho_g)
434 318 : CALL dbcsr_deallocate_matrix_set(matrix_p)
435 318 : CALL dbcsr_deallocate_matrix_set(matrix_h)
436 318 : IF (do_hfx) THEN
437 184 : CALL dbcsr_deallocate_matrix_set(matrix_hfx)
438 : END IF
439 :
440 318 : CALL auxbas_pw_pool%give_back_pw(work_v_rspace)
441 :
442 318 : CALL dbcsr_release_p(fm_deriv)
443 318 : CALL dbcsr_release_p(fm_scaled)
444 :
445 318 : DEALLOCATE (occupations)
446 318 : DEALLOCATE (energy_scaling)
447 318 : DEALLOCATE (scaling)
448 :
449 318 : CALL dbcsr_release_p(dbcsr_deriv)
450 :
451 318 : CALL timestop(handle)
452 :
453 99893 : END SUBROUTINE low_spin_roks
454 : ! **************************************************************************************************
455 : !> \brief do sic calculations on explicit orbitals
456 : !> \param energy ...
457 : !> \param qs_env ...
458 : !> \param dft_control ...
459 : !> \param poisson_env ...
460 : !> \param just_energy ...
461 : !> \param calculate_forces ...
462 : !> \param auxbas_pw_pool ...
463 : ! **************************************************************************************************
464 98303 : SUBROUTINE sic_explicit_orbitals(energy, qs_env, dft_control, poisson_env, just_energy, &
465 : calculate_forces, auxbas_pw_pool)
466 :
467 : TYPE(qs_energy_type), POINTER :: energy
468 : TYPE(qs_environment_type), POINTER :: qs_env
469 : TYPE(dft_control_type), POINTER :: dft_control
470 : TYPE(pw_poisson_type), POINTER :: poisson_env
471 : LOGICAL, INTENT(IN) :: just_energy, calculate_forces
472 : TYPE(pw_pool_type), POINTER :: auxbas_pw_pool
473 :
474 : CHARACTER(*), PARAMETER :: routineN = 'sic_explicit_orbitals'
475 :
476 : INTEGER :: handle, i, Iorb, k_alpha, k_beta, Norb
477 98303 : INTEGER, ALLOCATABLE, DIMENSION(:, :) :: sic_orbital_list
478 : LOGICAL :: compute_virial, uniform_occupation
479 : REAL(KIND=dp) :: ener, exc
480 : REAL(KIND=dp), DIMENSION(3, 3) :: virial_xc_tmp
481 : TYPE(cell_type), POINTER :: cell
482 : TYPE(cp_fm_struct_type), POINTER :: fm_struct_tmp
483 : TYPE(cp_fm_type) :: matrix_hv, matrix_v
484 98303 : TYPE(cp_fm_type), ALLOCATABLE, DIMENSION(:) :: mo_derivs_local
485 : TYPE(cp_fm_type), POINTER :: mo_coeff
486 : TYPE(dbcsr_p_type) :: orb_density_matrix_p, orb_h_p
487 98303 : TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: mo_derivs, rho_ao, tmp_dbcsr
488 : TYPE(dbcsr_type), POINTER :: orb_density_matrix, orb_h
489 98303 : TYPE(mo_set_type), DIMENSION(:), POINTER :: mo_array
490 : TYPE(pw_c1d_gs_type) :: work_v_gspace
491 98303 : TYPE(pw_c1d_gs_type), DIMENSION(:), POINTER :: rho_g
492 : TYPE(pw_c1d_gs_type), TARGET :: orb_rho_g, tmp_g
493 : TYPE(pw_env_type), POINTER :: pw_env
494 : TYPE(pw_pool_type), POINTER :: xc_pw_pool
495 : TYPE(pw_r3d_rs_type) :: work_v_rspace
496 98303 : TYPE(pw_r3d_rs_type), DIMENSION(:), POINTER :: rho_r, tau, vxc, vxc_tau
497 : TYPE(pw_r3d_rs_type), TARGET :: orb_rho_r, tmp_r
498 : TYPE(qs_ks_env_type), POINTER :: ks_env
499 : TYPE(qs_rho_type), POINTER :: rho
500 : TYPE(section_vals_type), POINTER :: input, xc_section
501 : TYPE(virial_type), POINTER :: virial
502 :
503 98303 : IF (dft_control%sic_method_id .NE. sic_eo) RETURN
504 :
505 24 : CALL timeset(routineN, handle)
506 :
507 24 : NULLIFY (tau, vxc_tau, mo_derivs, ks_env, rho_ao)
508 :
509 : ! generate the lists of orbitals that need sic treatment
510 : CALL get_qs_env(qs_env, &
511 : ks_env=ks_env, &
512 : mo_derivs=mo_derivs, &
513 : mos=mo_array, &
514 : rho=rho, &
515 : pw_env=pw_env, &
516 : input=input, &
517 : cell=cell, &
518 24 : virial=virial)
519 :
520 24 : CALL qs_rho_get(rho, rho_ao=rho_ao)
521 :
522 24 : compute_virial = virial%pv_calculate .AND. (.NOT. virial%pv_numer)
523 24 : xc_section => section_vals_get_subs_vals(input, "DFT%XC")
524 :
525 72 : DO i = 1, SIZE(mo_array) !fm->dbcsr
526 72 : IF (mo_array(i)%use_mo_coeff_b) THEN !fm->dbcsr
527 : CALL copy_dbcsr_to_fm(mo_array(i)%mo_coeff_b, &
528 48 : mo_array(i)%mo_coeff) !fm->dbcsr
529 : END IF !fm->dbcsr
530 : END DO !fm->dbcsr
531 :
532 24 : CALL pw_env_get(pw_env, xc_pw_pool=xc_pw_pool)
533 :
534 : ! we have two spins
535 24 : CPASSERT(SIZE(mo_array, 1) == 2)
536 : ! we want uniform occupations
537 24 : CALL get_mo_set(mo_set=mo_array(1), uniform_occupation=uniform_occupation)
538 24 : CPASSERT(uniform_occupation)
539 24 : CALL get_mo_set(mo_set=mo_array(2), mo_coeff=mo_coeff, uniform_occupation=uniform_occupation)
540 24 : CPASSERT(uniform_occupation)
541 :
542 24 : NULLIFY (tmp_dbcsr)
543 24 : CALL dbcsr_allocate_matrix_set(tmp_dbcsr, SIZE(mo_derivs, 1))
544 60 : DO i = 1, SIZE(mo_derivs, 1) !fm->dbcsr
545 : !
546 36 : NULLIFY (tmp_dbcsr(i)%matrix)
547 36 : CALL dbcsr_init_p(tmp_dbcsr(i)%matrix)
548 36 : CALL dbcsr_copy(tmp_dbcsr(i)%matrix, mo_derivs(i)%matrix)
549 60 : CALL dbcsr_set(tmp_dbcsr(i)%matrix, 0.0_dp)
550 : END DO !fm->dbcsr
551 :
552 24 : k_alpha = 0; k_beta = 0
553 36 : SELECT CASE (dft_control%sic_list_id)
554 : CASE (sic_list_all)
555 :
556 12 : CALL get_mo_set(mo_set=mo_array(1), mo_coeff=mo_coeff)
557 12 : CALL cp_fm_get_info(mo_coeff, ncol_global=k_alpha)
558 :
559 12 : IF (SIZE(mo_array, 1) > 1) THEN
560 12 : CALL get_mo_set(mo_set=mo_array(2), mo_coeff=mo_coeff)
561 12 : CALL cp_fm_get_info(mo_coeff, ncol_global=k_beta)
562 : END IF
563 :
564 12 : Norb = k_alpha + k_beta
565 36 : ALLOCATE (sic_orbital_list(3, Norb))
566 :
567 48 : iorb = 0
568 48 : DO i = 1, k_alpha
569 36 : iorb = iorb + 1
570 36 : sic_orbital_list(1, iorb) = 1
571 36 : sic_orbital_list(2, iorb) = i
572 48 : sic_orbital_list(3, iorb) = 1
573 : END DO
574 36 : DO i = 1, k_beta
575 12 : iorb = iorb + 1
576 12 : sic_orbital_list(1, iorb) = 2
577 12 : sic_orbital_list(2, iorb) = i
578 24 : IF (SIZE(mo_derivs, 1) == 1) THEN
579 0 : sic_orbital_list(3, iorb) = 1
580 : ELSE
581 12 : sic_orbital_list(3, iorb) = 2
582 : END IF
583 : END DO
584 :
585 : CASE (sic_list_unpaired)
586 : ! we have two spins
587 12 : CPASSERT(SIZE(mo_array, 1) == 2)
588 : ! we have them restricted
589 12 : CPASSERT(SIZE(mo_derivs, 1) == 1)
590 12 : CPASSERT(dft_control%restricted)
591 :
592 12 : CALL get_mo_set(mo_set=mo_array(1), mo_coeff=mo_coeff)
593 12 : CALL cp_fm_get_info(mo_coeff, ncol_global=k_alpha)
594 :
595 12 : CALL get_mo_set(mo_set=mo_array(2), mo_coeff=mo_coeff)
596 12 : CALL cp_fm_get_info(mo_coeff, ncol_global=k_beta)
597 :
598 12 : Norb = k_alpha - k_beta
599 36 : ALLOCATE (sic_orbital_list(3, Norb))
600 :
601 12 : iorb = 0
602 60 : DO i = k_beta + 1, k_alpha
603 24 : iorb = iorb + 1
604 24 : sic_orbital_list(1, iorb) = 1
605 24 : sic_orbital_list(2, iorb) = i
606 : ! we are guaranteed to be restricted
607 36 : sic_orbital_list(3, iorb) = 1
608 : END DO
609 :
610 : CASE DEFAULT
611 24 : CPABORT("")
612 : END SELECT
613 :
614 : ! data needed for each of the orbs
615 24 : CALL auxbas_pw_pool%create_pw(orb_rho_r)
616 24 : CALL auxbas_pw_pool%create_pw(tmp_r)
617 24 : CALL auxbas_pw_pool%create_pw(orb_rho_g)
618 24 : CALL auxbas_pw_pool%create_pw(tmp_g)
619 24 : CALL auxbas_pw_pool%create_pw(work_v_gspace)
620 24 : CALL auxbas_pw_pool%create_pw(work_v_rspace)
621 :
622 24 : ALLOCATE (orb_density_matrix)
623 : CALL dbcsr_copy(orb_density_matrix, rho_ao(1)%matrix, &
624 24 : name="orb_density_matrix")
625 24 : CALL dbcsr_set(orb_density_matrix, 0.0_dp)
626 24 : orb_density_matrix_p%matrix => orb_density_matrix
627 :
628 24 : ALLOCATE (orb_h)
629 : CALL dbcsr_copy(orb_h, rho_ao(1)%matrix, &
630 24 : name="orb_density_matrix")
631 24 : CALL dbcsr_set(orb_h, 0.0_dp)
632 24 : orb_h_p%matrix => orb_h
633 :
634 24 : CALL get_mo_set(mo_set=mo_array(1), mo_coeff=mo_coeff)
635 :
636 : CALL cp_fm_struct_create(fm_struct_tmp, ncol_global=1, &
637 24 : template_fmstruct=mo_coeff%matrix_struct)
638 24 : CALL cp_fm_create(matrix_v, fm_struct_tmp, name="matrix_v")
639 24 : CALL cp_fm_create(matrix_hv, fm_struct_tmp, name="matrix_hv")
640 24 : CALL cp_fm_struct_release(fm_struct_tmp)
641 :
642 120 : ALLOCATE (mo_derivs_local(SIZE(mo_array, 1)))
643 72 : DO I = 1, SIZE(mo_array, 1)
644 48 : CALL get_mo_set(mo_set=mo_array(i), mo_coeff=mo_coeff)
645 72 : CALL cp_fm_create(mo_derivs_local(I), mo_coeff%matrix_struct)
646 : END DO
647 :
648 72 : ALLOCATE (rho_r(2))
649 24 : rho_r(1) = orb_rho_r
650 24 : rho_r(2) = tmp_r
651 24 : CALL pw_zero(tmp_r)
652 :
653 72 : ALLOCATE (rho_g(2))
654 24 : rho_g(1) = orb_rho_g
655 24 : rho_g(2) = tmp_g
656 24 : CALL pw_zero(tmp_g)
657 :
658 24 : NULLIFY (vxc)
659 : ! now apply to SIC correction to each selected orbital
660 96 : DO iorb = 1, Norb
661 : ! extract the proper orbital from the mo_coeff
662 72 : CALL get_mo_set(mo_set=mo_array(sic_orbital_list(1, iorb)), mo_coeff=mo_coeff)
663 72 : CALL cp_fm_to_fm(mo_coeff, matrix_v, 1, sic_orbital_list(2, iorb), 1)
664 :
665 : ! construct the density matrix and the corresponding density
666 72 : CALL dbcsr_set(orb_density_matrix, 0.0_dp)
667 : CALL cp_dbcsr_plus_fm_fm_t(orb_density_matrix, matrix_v=matrix_v, ncol=1, &
668 72 : alpha=1.0_dp)
669 :
670 : CALL calculate_rho_elec(matrix_p=orb_density_matrix, &
671 : rho=orb_rho_r, rho_gspace=orb_rho_g, &
672 72 : ks_env=ks_env)
673 :
674 : ! compute the energy functional for this orbital and its derivative
675 :
676 72 : CALL pw_poisson_solve(poisson_env, orb_rho_g, ener, work_v_gspace)
677 : ! no PBC correction is done here, see "calc_v_sic_rspace" for SIC methods
678 : ! with PBC aware corrections
679 72 : energy%hartree = energy%hartree - dft_control%sic_scaling_a*ener
680 72 : IF (.NOT. just_energy) THEN
681 48 : CALL pw_transfer(work_v_gspace, work_v_rspace)
682 48 : CALL pw_scale(work_v_rspace, -dft_control%sic_scaling_a*work_v_rspace%pw_grid%dvol)
683 48 : CALL dbcsr_set(orb_h, 0.0_dp)
684 : END IF
685 :
686 72 : IF (just_energy) THEN
687 : exc = xc_exc_calc(rho_r=rho_r, rho_g=rho_g, tau=tau, xc_section=xc_section, &
688 24 : pw_pool=xc_pw_pool)
689 : ELSE
690 48 : CPASSERT(.NOT. compute_virial)
691 : CALL xc_vxc_pw_create1(vxc_rho=vxc, rho_r=rho_r, &
692 : rho_g=rho_g, tau=tau, vxc_tau=vxc_tau, exc=exc, xc_section=xc_section, &
693 48 : pw_pool=xc_pw_pool, compute_virial=compute_virial, virial_xc=virial_xc_tmp)
694 : ! add to the existing work_v_rspace
695 48 : CALL pw_axpy(vxc(1), work_v_rspace, -dft_control%sic_scaling_b*vxc(1)%pw_grid%dvol)
696 : END IF
697 72 : energy%exc = energy%exc - dft_control%sic_scaling_b*exc
698 :
699 168 : IF (.NOT. just_energy) THEN
700 : ! note, orb_h (which is being pointed to with orb_h_p) is zeroed above
701 : CALL integrate_v_rspace(v_rspace=work_v_rspace, pmat=orb_density_matrix_p, hmat=orb_h_p, &
702 48 : qs_env=qs_env, calculate_forces=calculate_forces)
703 :
704 : ! add this to the mo_derivs
705 48 : CALL cp_dbcsr_sm_fm_multiply(orb_h, matrix_v, matrix_hv, 1)
706 : ! silly trick, copy to an array of the right size and add to mo_derivs
707 48 : CALL cp_fm_set_all(mo_derivs_local(sic_orbital_list(3, iorb)), 0.0_dp)
708 48 : CALL cp_fm_to_fm(matrix_hv, mo_derivs_local(sic_orbital_list(3, iorb)), 1, 1, sic_orbital_list(2, iorb))
709 : CALL copy_fm_to_dbcsr(mo_derivs_local(sic_orbital_list(3, iorb)), &
710 48 : tmp_dbcsr(sic_orbital_list(3, iorb))%matrix)
711 : CALL dbcsr_add(mo_derivs(sic_orbital_list(3, iorb))%matrix, &
712 48 : tmp_dbcsr(sic_orbital_list(3, iorb))%matrix, 1.0_dp, 1.0_dp)
713 : !
714 : ! need to deallocate vxc
715 48 : CALL xc_pw_pool%give_back_pw(vxc(1))
716 48 : CALL xc_pw_pool%give_back_pw(vxc(2))
717 48 : DEALLOCATE (vxc)
718 :
719 : END IF
720 :
721 : END DO
722 :
723 24 : CALL auxbas_pw_pool%give_back_pw(orb_rho_r)
724 24 : CALL auxbas_pw_pool%give_back_pw(tmp_r)
725 24 : CALL auxbas_pw_pool%give_back_pw(orb_rho_g)
726 24 : CALL auxbas_pw_pool%give_back_pw(tmp_g)
727 24 : CALL auxbas_pw_pool%give_back_pw(work_v_gspace)
728 24 : CALL auxbas_pw_pool%give_back_pw(work_v_rspace)
729 :
730 24 : CALL dbcsr_deallocate_matrix(orb_density_matrix)
731 24 : CALL dbcsr_deallocate_matrix(orb_h)
732 24 : CALL cp_fm_release(matrix_v)
733 24 : CALL cp_fm_release(matrix_hv)
734 24 : CALL cp_fm_release(mo_derivs_local)
735 24 : DEALLOCATE (rho_r)
736 24 : DEALLOCATE (rho_g)
737 :
738 24 : CALL dbcsr_deallocate_matrix_set(tmp_dbcsr) !fm->dbcsr
739 :
740 24 : CALL timestop(handle)
741 :
742 98399 : END SUBROUTINE sic_explicit_orbitals
743 :
744 : ! **************************************************************************************************
745 : !> \brief do sic calculations on the spin density
746 : !> \param v_sic_rspace ...
747 : !> \param energy ...
748 : !> \param qs_env ...
749 : !> \param dft_control ...
750 : !> \param rho ...
751 : !> \param poisson_env ...
752 : !> \param just_energy ...
753 : !> \param calculate_forces ...
754 : !> \param auxbas_pw_pool ...
755 : ! **************************************************************************************************
756 98303 : SUBROUTINE calc_v_sic_rspace(v_sic_rspace, energy, &
757 : qs_env, dft_control, rho, poisson_env, just_energy, &
758 : calculate_forces, auxbas_pw_pool)
759 :
760 : TYPE(pw_r3d_rs_type), POINTER :: v_sic_rspace
761 : TYPE(qs_energy_type), POINTER :: energy
762 : TYPE(qs_environment_type), POINTER :: qs_env
763 : TYPE(dft_control_type), POINTER :: dft_control
764 : TYPE(qs_rho_type), POINTER :: rho
765 : TYPE(pw_poisson_type), POINTER :: poisson_env
766 : LOGICAL, INTENT(IN) :: just_energy, calculate_forces
767 : TYPE(pw_pool_type), POINTER :: auxbas_pw_pool
768 :
769 : INTEGER :: i, nelec, nelec_a, nelec_b, nforce
770 : REAL(kind=dp) :: ener, full_scaling, scaling
771 98303 : REAL(KIND=dp), ALLOCATABLE, DIMENSION(:, :) :: store_forces
772 98303 : TYPE(mo_set_type), DIMENSION(:), POINTER :: mo_array
773 : TYPE(pw_c1d_gs_type) :: work_rho, work_v
774 98303 : TYPE(pw_c1d_gs_type), DIMENSION(:), POINTER :: rho_g
775 98303 : TYPE(qs_force_type), DIMENSION(:), POINTER :: force
776 :
777 98303 : NULLIFY (mo_array, rho_g)
778 :
779 98303 : IF (dft_control%sic_method_id == sic_none) RETURN
780 224 : IF (dft_control%sic_method_id == sic_eo) RETURN
781 :
782 200 : IF (dft_control%qs_control%gapw) &
783 0 : CPABORT("sic and GAPW not yet compatible")
784 :
785 : ! OK, right now we like two spins to do sic, could be relaxed for AD
786 200 : CPASSERT(dft_control%nspins == 2)
787 :
788 200 : CALL auxbas_pw_pool%create_pw(work_rho)
789 200 : CALL auxbas_pw_pool%create_pw(work_v)
790 :
791 200 : CALL qs_rho_get(rho, rho_g=rho_g)
792 :
793 : ! Hartree sic corrections
794 380 : SELECT CASE (dft_control%sic_method_id)
795 : CASE (sic_mauri_us, sic_mauri_spz)
796 180 : CALL pw_copy(rho_g(1), work_rho)
797 180 : CALL pw_axpy(rho_g(2), work_rho, alpha=-1._dp)
798 200 : CALL pw_poisson_solve(poisson_env, work_rho, ener, work_v)
799 : CASE (sic_ad)
800 : ! find out how many elecs we have
801 20 : CALL get_qs_env(qs_env, mos=mo_array)
802 20 : CALL get_mo_set(mo_set=mo_array(1), nelectron=nelec_a)
803 20 : CALL get_mo_set(mo_set=mo_array(2), nelectron=nelec_b)
804 20 : nelec = nelec_a + nelec_b
805 20 : CALL pw_copy(rho_g(1), work_rho)
806 20 : CALL pw_axpy(rho_g(2), work_rho)
807 20 : scaling = 1.0_dp/REAL(nelec, KIND=dp)
808 20 : CALL pw_scale(work_rho, scaling)
809 20 : CALL pw_poisson_solve(poisson_env, work_rho, ener, work_v)
810 : CASE DEFAULT
811 420 : CPABORT("Unknown sic method id")
812 : END SELECT
813 :
814 : ! Correct for DDAP charges (if any)
815 : ! storing whatever force might be there from previous decoupling
816 200 : IF (calculate_forces) THEN
817 48 : CALL get_qs_env(qs_env=qs_env, force=force)
818 48 : nforce = 0
819 112 : DO i = 1, SIZE(force)
820 112 : nforce = nforce + SIZE(force(i)%ch_pulay, 2)
821 : END DO
822 144 : ALLOCATE (store_forces(3, nforce))
823 112 : nforce = 0
824 112 : DO i = 1, SIZE(force)
825 784 : store_forces(1:3, nforce + 1:nforce + SIZE(force(i)%ch_pulay, 2)) = force(i)%ch_pulay(:, :)
826 784 : force(i)%ch_pulay(:, :) = 0.0_dp
827 112 : nforce = nforce + SIZE(force(i)%ch_pulay, 2)
828 : END DO
829 : END IF
830 :
831 : CALL cp_ddapc_apply_CD(qs_env, &
832 : work_rho, &
833 : ener, &
834 : v_hartree_gspace=work_v, &
835 : calculate_forces=calculate_forces, &
836 200 : Itype_of_density="SPIN")
837 :
838 380 : SELECT CASE (dft_control%sic_method_id)
839 : CASE (sic_mauri_us, sic_mauri_spz)
840 180 : full_scaling = -dft_control%sic_scaling_a
841 : CASE (sic_ad)
842 20 : full_scaling = -dft_control%sic_scaling_a*nelec
843 : CASE DEFAULT
844 200 : CPABORT("Unknown sic method id")
845 : END SELECT
846 200 : energy%hartree = energy%hartree + full_scaling*ener
847 :
848 : ! add scaled forces, restoring the old
849 200 : IF (calculate_forces) THEN
850 48 : nforce = 0
851 112 : DO i = 1, SIZE(force)
852 : force(i)%ch_pulay(:, :) = force(i)%ch_pulay(:, :)*full_scaling + &
853 784 : store_forces(1:3, nforce + 1:nforce + SIZE(force(i)%ch_pulay, 2))
854 112 : nforce = nforce + SIZE(force(i)%ch_pulay, 2)
855 : END DO
856 : END IF
857 :
858 200 : IF (.NOT. just_energy) THEN
859 148 : ALLOCATE (v_sic_rspace)
860 148 : CALL auxbas_pw_pool%create_pw(v_sic_rspace)
861 148 : CALL pw_transfer(work_v, v_sic_rspace)
862 : ! also take into account the scaling (in addition to the volume element)
863 : CALL pw_scale(v_sic_rspace, &
864 148 : dft_control%sic_scaling_a*v_sic_rspace%pw_grid%dvol)
865 : END IF
866 :
867 200 : CALL auxbas_pw_pool%give_back_pw(work_rho)
868 200 : CALL auxbas_pw_pool%give_back_pw(work_v)
869 :
870 98503 : END SUBROUTINE calc_v_sic_rspace
871 :
872 : ! **************************************************************************************************
873 : !> \brief ...
874 : !> \param qs_env ...
875 : !> \param rho ...
876 : ! **************************************************************************************************
877 196562 : SUBROUTINE print_densities(qs_env, rho)
878 : TYPE(qs_environment_type), POINTER :: qs_env
879 : TYPE(qs_rho_type), POINTER :: rho
880 :
881 : INTEGER :: img, ispin, n_electrons, output_unit
882 : REAL(dp) :: tot1_h, tot1_s, tot_rho_r, trace, &
883 : trace_tmp
884 98281 : REAL(KIND=dp), DIMENSION(:), POINTER :: tot_rho_r_arr
885 : TYPE(cell_type), POINTER :: cell
886 : TYPE(cp_logger_type), POINTER :: logger
887 98281 : TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: matrix_s, rho_ao
888 : TYPE(dft_control_type), POINTER :: dft_control
889 : TYPE(qs_charges_type), POINTER :: qs_charges
890 98281 : TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
891 : TYPE(section_vals_type), POINTER :: input, scf_section
892 :
893 98281 : NULLIFY (qs_charges, qs_kind_set, cell, input, logger, scf_section, matrix_s, &
894 98281 : dft_control, tot_rho_r_arr, rho_ao)
895 :
896 196562 : logger => cp_get_default_logger()
897 :
898 : CALL get_qs_env(qs_env, &
899 : qs_kind_set=qs_kind_set, &
900 : cell=cell, qs_charges=qs_charges, &
901 : input=input, &
902 : matrix_s_kp=matrix_s, &
903 98281 : dft_control=dft_control)
904 :
905 98281 : CALL get_qs_kind_set(qs_kind_set, nelectron=n_electrons)
906 :
907 98281 : scf_section => section_vals_get_subs_vals(input, "DFT%SCF")
908 : output_unit = cp_print_key_unit_nr(logger, scf_section, "PRINT%TOTAL_DENSITIES", &
909 98281 : extension=".scfLog")
910 :
911 98281 : CALL qs_rho_get(rho, tot_rho_r=tot_rho_r_arr, rho_ao_kp=rho_ao)
912 98281 : n_electrons = n_electrons - dft_control%charge
913 98281 : tot_rho_r = accurate_sum(tot_rho_r_arr)
914 :
915 98281 : trace = 0
916 98281 : IF (BTEST(cp_print_key_should_output(logger%iter_info, scf_section, "PRINT%TOTAL_DENSITIES"), cp_p_file)) THEN
917 4134 : DO ispin = 1, dft_control%nspins
918 6734 : DO img = 1, dft_control%nimages
919 2600 : CALL dbcsr_dot(rho_ao(ispin, img)%matrix, matrix_s(1, img)%matrix, trace_tmp)
920 5066 : trace = trace + trace_tmp
921 : END DO
922 : END DO
923 : END IF
924 :
925 98281 : IF (output_unit > 0) THEN
926 834 : WRITE (UNIT=output_unit, FMT="(/,T3,A,T41,F20.10)") "Trace(PS):", trace
927 : WRITE (UNIT=output_unit, FMT="((T3,A,T41,2F20.10))") &
928 834 : "Electronic density on regular grids: ", &
929 834 : tot_rho_r, &
930 : tot_rho_r + &
931 834 : REAL(n_electrons, dp), &
932 834 : "Core density on regular grids:", &
933 834 : qs_charges%total_rho_core_rspace, &
934 1668 : qs_charges%total_rho_core_rspace - REAL(n_electrons + dft_control%charge, dp)
935 : END IF
936 98281 : IF (dft_control%qs_control%gapw) THEN
937 13012 : tot1_h = qs_charges%total_rho1_hard(1)
938 13012 : tot1_s = qs_charges%total_rho1_soft(1)
939 16106 : DO ispin = 2, dft_control%nspins
940 3094 : tot1_h = tot1_h + qs_charges%total_rho1_hard(ispin)
941 16106 : tot1_s = tot1_s + qs_charges%total_rho1_soft(ispin)
942 : END DO
943 13012 : IF (output_unit > 0) THEN
944 : WRITE (UNIT=output_unit, FMT="((T3,A,T41,2F20.10))") &
945 399 : "Hard and soft densities (Lebedev):", &
946 798 : tot1_h, tot1_s
947 : WRITE (UNIT=output_unit, FMT="(T3,A,T41,F20.10)") &
948 399 : "Total Rho_soft + Rho1_hard - Rho1_soft (r-space): ", &
949 399 : tot_rho_r + tot1_h - tot1_s, &
950 399 : "Total charge density (r-space): ", &
951 : tot_rho_r + tot1_h - tot1_s &
952 399 : + qs_charges%total_rho_core_rspace, &
953 399 : "Total Rho_soft + Rho0_soft (g-space):", &
954 798 : qs_charges%total_rho_gspace
955 : END IF
956 : qs_charges%background = tot_rho_r + tot1_h - tot1_s + &
957 13012 : qs_charges%total_rho_core_rspace
958 85269 : ELSE IF (dft_control%qs_control%gapw_xc) THEN
959 2560 : tot1_h = qs_charges%total_rho1_hard(1)
960 2560 : tot1_s = qs_charges%total_rho1_soft(1)
961 2912 : DO ispin = 2, dft_control%nspins
962 352 : tot1_h = tot1_h + qs_charges%total_rho1_hard(ispin)
963 2912 : tot1_s = tot1_s + qs_charges%total_rho1_soft(ispin)
964 : END DO
965 2560 : IF (output_unit > 0) THEN
966 : WRITE (UNIT=output_unit, FMT="(/,(T3,A,T41,2F20.10))") &
967 0 : "Hard and soft densities (Lebedev):", &
968 0 : tot1_h, tot1_s
969 : WRITE (UNIT=output_unit, FMT="(T3,A,T41,F20.10)") &
970 0 : "Total Rho_soft + Rho1_hard - Rho1_soft (r-space): ", &
971 0 : accurate_sum(tot_rho_r_arr) + tot1_h - tot1_s
972 : END IF
973 : qs_charges%background = tot_rho_r + &
974 2560 : qs_charges%total_rho_core_rspace
975 : ELSE
976 82709 : IF (output_unit > 0) THEN
977 : WRITE (UNIT=output_unit, FMT="(T3,A,T41,F20.10)") &
978 435 : "Total charge density on r-space grids: ", &
979 : tot_rho_r + &
980 435 : qs_charges%total_rho_core_rspace, &
981 435 : "Total charge density g-space grids: ", &
982 870 : qs_charges%total_rho_gspace
983 : END IF
984 : qs_charges%background = tot_rho_r + &
985 82709 : qs_charges%total_rho_core_rspace
986 : END IF
987 98281 : IF (output_unit > 0) WRITE (UNIT=output_unit, FMT="()")
988 98281 : qs_charges%background = qs_charges%background/cell%deth
989 :
990 : CALL cp_print_key_finished_output(output_unit, logger, scf_section, &
991 98281 : "PRINT%TOTAL_DENSITIES")
992 :
993 98281 : END SUBROUTINE print_densities
994 :
995 : ! **************************************************************************************************
996 : !> \brief Print detailed energies
997 : !>
998 : !> \param qs_env ...
999 : !> \param dft_control ...
1000 : !> \param input ...
1001 : !> \param energy ...
1002 : !> \param mulliken_order_p ...
1003 : !> \par History
1004 : !> refactoring 04.03.2011 [MI]
1005 : !> \author
1006 : ! **************************************************************************************************
1007 98281 : SUBROUTINE print_detailed_energy(qs_env, dft_control, input, energy, mulliken_order_p)
1008 :
1009 : TYPE(qs_environment_type), POINTER :: qs_env
1010 : TYPE(dft_control_type), POINTER :: dft_control
1011 : TYPE(section_vals_type), POINTER :: input
1012 : TYPE(qs_energy_type), POINTER :: energy
1013 : REAL(KIND=dp), INTENT(IN) :: mulliken_order_p
1014 :
1015 : INTEGER :: bc, n, output_unit, psolver
1016 : REAL(KIND=dp) :: ddapc_order_p, implicit_ps_ehartree, &
1017 : s2_order_p
1018 : TYPE(cp_logger_type), POINTER :: logger
1019 : TYPE(pw_env_type), POINTER :: pw_env
1020 :
1021 98281 : logger => cp_get_default_logger()
1022 :
1023 98281 : NULLIFY (pw_env)
1024 98281 : CALL get_qs_env(qs_env=qs_env, pw_env=pw_env)
1025 98281 : psolver = pw_env%poisson_env%parameters%solver
1026 :
1027 : output_unit = cp_print_key_unit_nr(logger, input, "DFT%SCF%PRINT%DETAILED_ENERGY", &
1028 98281 : extension=".scfLog")
1029 98281 : IF (output_unit > 0) THEN
1030 487 : IF (dft_control%do_admm) THEN
1031 : WRITE (UNIT=output_unit, FMT="((T3,A,T60,F20.10))") &
1032 0 : "Wfn fit exchange-correlation energy: ", energy%exc_aux_fit
1033 0 : IF (dft_control%qs_control%gapw .OR. dft_control%qs_control%gapw_xc) THEN
1034 : WRITE (UNIT=output_unit, FMT="((T3,A,T60,F20.10))") &
1035 0 : "Wfn fit soft/hard atomic rho1 Exc contribution: ", energy%exc1_aux_fit
1036 : END IF
1037 : END IF
1038 487 : IF (dft_control%do_admm) THEN
1039 0 : IF (psolver .EQ. pw_poisson_implicit) THEN
1040 0 : implicit_ps_ehartree = pw_env%poisson_env%implicit_env%ehartree
1041 0 : bc = pw_env%poisson_env%parameters%ps_implicit_params%boundary_condition
1042 0 : SELECT CASE (bc)
1043 : CASE (MIXED_PERIODIC_BC, MIXED_BC)
1044 : WRITE (UNIT=output_unit, FMT="(/,(T3,A,T61,F20.10))") &
1045 0 : "Core Hamiltonian energy: ", energy%core, &
1046 0 : "Hartree energy: ", implicit_ps_ehartree, &
1047 0 : "Electric enthalpy: ", energy%hartree, &
1048 0 : "Exchange-correlation energy: ", energy%exc + energy%exc_aux_fit
1049 : CASE (PERIODIC_BC, NEUMANN_BC)
1050 : WRITE (UNIT=output_unit, FMT="(/,(T3,A,T61,F20.10))") &
1051 0 : "Core Hamiltonian energy: ", energy%core, &
1052 0 : "Hartree energy: ", energy%hartree, &
1053 0 : "Exchange-correlation energy: ", energy%exc + energy%exc_aux_fit
1054 : END SELECT
1055 : ELSE
1056 : WRITE (UNIT=output_unit, FMT="(/,(T3,A,T61,F20.10))") &
1057 0 : "Core Hamiltonian energy: ", energy%core, &
1058 0 : "Hartree energy: ", energy%hartree, &
1059 0 : "Exchange-correlation energy: ", energy%exc + energy%exc_aux_fit
1060 : END IF
1061 : ELSE
1062 : !ZMP to print some variables at each step
1063 487 : IF (dft_control%apply_external_density) THEN
1064 : WRITE (UNIT=output_unit, FMT="(/,(T3,A,T61,F20.10))") &
1065 0 : "DOING ZMP CALCULATION FROM EXTERNAL DENSITY "
1066 : WRITE (UNIT=output_unit, FMT="(/,(T3,A,T61,F20.10))") &
1067 0 : "Core Hamiltonian energy: ", energy%core, &
1068 0 : "Hartree energy: ", energy%hartree
1069 487 : ELSE IF (dft_control%apply_external_vxc) THEN
1070 : WRITE (UNIT=output_unit, FMT="(/,(T3,A,T61,F20.10))") &
1071 0 : "DOING ZMP READING EXTERNAL VXC "
1072 : WRITE (UNIT=output_unit, FMT="(/,(T3,A,T61,F20.10))") &
1073 0 : "Core Hamiltonian energy: ", energy%core, &
1074 0 : "Hartree energy: ", energy%hartree
1075 : ELSE
1076 487 : IF (psolver .EQ. pw_poisson_implicit) THEN
1077 0 : implicit_ps_ehartree = pw_env%poisson_env%implicit_env%ehartree
1078 0 : bc = pw_env%poisson_env%parameters%ps_implicit_params%boundary_condition
1079 0 : SELECT CASE (bc)
1080 : CASE (MIXED_PERIODIC_BC, MIXED_BC)
1081 : WRITE (UNIT=output_unit, FMT="(/,(T3,A,T61,F20.10))") &
1082 0 : "Core Hamiltonian energy: ", energy%core, &
1083 0 : "Hartree energy: ", implicit_ps_ehartree, &
1084 0 : "Electric enthalpy: ", energy%hartree, &
1085 0 : "Exchange-correlation energy: ", energy%exc
1086 : CASE (PERIODIC_BC, NEUMANN_BC)
1087 : WRITE (UNIT=output_unit, FMT="(/,(T3,A,T61,F20.10))") &
1088 0 : "Core Hamiltonian energy: ", energy%core, &
1089 0 : "Hartree energy: ", energy%hartree, &
1090 0 : "Exchange-correlation energy: ", energy%exc
1091 : END SELECT
1092 : ELSE
1093 : WRITE (UNIT=output_unit, FMT="(/,(T3,A,T61,F20.10))") &
1094 487 : "Core Hamiltonian energy: ", energy%core, &
1095 487 : "Hartree energy: ", energy%hartree, &
1096 974 : "Exchange-correlation energy: ", energy%exc
1097 : END IF
1098 : END IF
1099 : END IF
1100 :
1101 487 : IF (dft_control%apply_external_density) THEN
1102 : WRITE (UNIT=output_unit, FMT="(/,(T3,A,T61,F20.10))") &
1103 0 : "Integral of the (density * v_xc): ", energy%exc
1104 : END IF
1105 :
1106 487 : IF (energy%e_hartree /= 0.0_dp) &
1107 : WRITE (UNIT=output_unit, FMT="(T3,A,T61,F20.10)") &
1108 455 : "Coulomb (electron-electron) energy: ", energy%e_hartree
1109 487 : IF (energy%dispersion /= 0.0_dp) &
1110 : WRITE (UNIT=output_unit, FMT="(T3,A,T61,F20.10)") &
1111 0 : "Dispersion energy: ", energy%dispersion
1112 487 : IF (energy%efield /= 0.0_dp) &
1113 : WRITE (UNIT=output_unit, FMT="(T3,A,T61,F20.10)") &
1114 0 : "Electric field interaction energy: ", energy%efield
1115 487 : IF (energy%gcp /= 0.0_dp) &
1116 : WRITE (UNIT=output_unit, FMT="(T3,A,T61,F20.10)") &
1117 0 : "gCP energy: ", energy%gcp
1118 487 : IF (dft_control%qs_control%gapw) THEN
1119 : WRITE (UNIT=output_unit, FMT="(/,(T3,A,T61,F20.10))") &
1120 32 : "GAPW| Exc from hard and soft atomic rho1: ", energy%exc1 + energy%exc1_aux_fit, &
1121 64 : "GAPW| local Eh = 1 center integrals: ", energy%hartree_1c
1122 : END IF
1123 487 : IF (dft_control%qs_control%gapw_xc) THEN
1124 : WRITE (UNIT=output_unit, FMT="(/,(T3,A,T61,F20.10))") &
1125 0 : "GAPW| Exc from hard and soft atomic rho1: ", energy%exc1 + energy%exc1_aux_fit
1126 : END IF
1127 487 : IF (dft_control%dft_plus_u) THEN
1128 : WRITE (UNIT=output_unit, FMT="(T3,A,T61,F20.10)") &
1129 0 : "DFT+U energy:", energy%dft_plus_u
1130 : END IF
1131 487 : IF (qs_env%qmmm) THEN
1132 : WRITE (UNIT=output_unit, FMT="(T3,A,T61,F20.10)") &
1133 0 : "QM/MM Electrostatic energy: ", energy%qmmm_el
1134 0 : IF (qs_env%qmmm_env_qm%image_charge) THEN
1135 : WRITE (UNIT=output_unit, FMT="(T3,A,T61,F20.10)") &
1136 0 : "QM/MM image charge energy: ", energy%image_charge
1137 : END IF
1138 : END IF
1139 487 : IF (dft_control%qs_control%mulliken_restraint) THEN
1140 : WRITE (UNIT=output_unit, FMT="(T3,A,T41,2F20.10)") &
1141 0 : "Mulliken restraint (order_p,energy) : ", mulliken_order_p, energy%mulliken
1142 : END IF
1143 487 : IF (dft_control%qs_control%ddapc_restraint) THEN
1144 40 : DO n = 1, SIZE(dft_control%qs_control%ddapc_restraint_control)
1145 : ddapc_order_p = &
1146 20 : dft_control%qs_control%ddapc_restraint_control(n)%ddapc_order_p
1147 : WRITE (UNIT=output_unit, FMT="(T3,A,T41,2F20.10)") &
1148 40 : "DDAPC restraint (order_p,energy) : ", ddapc_order_p, energy%ddapc_restraint(n)
1149 : END DO
1150 : END IF
1151 487 : IF (dft_control%qs_control%s2_restraint) THEN
1152 0 : s2_order_p = dft_control%qs_control%s2_restraint_control%s2_order_p
1153 : WRITE (UNIT=output_unit, FMT="(T3,A,T41,2F20.10)") &
1154 0 : "S2 restraint (order_p,energy) : ", s2_order_p, energy%s2_restraint
1155 : END IF
1156 :
1157 : END IF ! output_unit
1158 : CALL cp_print_key_finished_output(output_unit, logger, input, &
1159 98281 : "DFT%SCF%PRINT%DETAILED_ENERGY")
1160 :
1161 98281 : END SUBROUTINE print_detailed_energy
1162 :
1163 : ! **************************************************************************************************
1164 : !> \brief compute matrix_vxc, defined via the potential created by qs_vxc_create
1165 : !> ignores things like tau functional, gapw, sic, ...
1166 : !> so only OK for GGA & GPW right now
1167 : !> \param qs_env ...
1168 : !> \param v_rspace ...
1169 : !> \param matrix_vxc ...
1170 : !> \par History
1171 : !> created 23.10.2012 [Joost VandeVondele]
1172 : !> \author
1173 : ! **************************************************************************************************
1174 4 : SUBROUTINE compute_matrix_vxc(qs_env, v_rspace, matrix_vxc)
1175 : TYPE(qs_environment_type), POINTER :: qs_env
1176 : TYPE(pw_r3d_rs_type), DIMENSION(:), INTENT(IN) :: v_rspace
1177 : TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_vxc
1178 :
1179 : CHARACTER(LEN=*), PARAMETER :: routineN = 'compute_matrix_vxc'
1180 :
1181 : INTEGER :: handle, ispin
1182 : LOGICAL :: gapw
1183 4 : TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_ks
1184 : TYPE(dft_control_type), POINTER :: dft_control
1185 :
1186 4 : CALL timeset(routineN, handle)
1187 :
1188 : ! create the matrix using matrix_ks as a template
1189 4 : IF (ASSOCIATED(matrix_vxc)) THEN
1190 0 : CALL dbcsr_deallocate_matrix_set(matrix_vxc)
1191 : END IF
1192 4 : CALL get_qs_env(qs_env, matrix_ks=matrix_ks)
1193 18 : ALLOCATE (matrix_vxc(SIZE(matrix_ks)))
1194 10 : DO ispin = 1, SIZE(matrix_ks)
1195 6 : NULLIFY (matrix_vxc(ispin)%matrix)
1196 6 : CALL dbcsr_init_p(matrix_vxc(ispin)%matrix)
1197 : CALL dbcsr_copy(matrix_vxc(ispin)%matrix, matrix_ks(ispin)%matrix, &
1198 6 : name="Matrix VXC of spin "//cp_to_string(ispin))
1199 10 : CALL dbcsr_set(matrix_vxc(ispin)%matrix, 0.0_dp)
1200 : END DO
1201 :
1202 : ! and integrate
1203 4 : CALL get_qs_env(qs_env, dft_control=dft_control)
1204 4 : gapw = dft_control%qs_control%gapw .OR. dft_control%qs_control%gapw_xc
1205 10 : DO ispin = 1, SIZE(matrix_ks)
1206 : CALL integrate_v_rspace(v_rspace=v_rspace(ispin), &
1207 : hmat=matrix_vxc(ispin), &
1208 : qs_env=qs_env, &
1209 : calculate_forces=.FALSE., &
1210 6 : gapw=gapw)
1211 : ! scale by the volume element... should really become part of integrate_v_rspace
1212 10 : CALL dbcsr_scale(matrix_vxc(ispin)%matrix, v_rspace(ispin)%pw_grid%dvol)
1213 : END DO
1214 :
1215 4 : CALL timestop(handle)
1216 :
1217 4 : END SUBROUTINE compute_matrix_vxc
1218 :
1219 : ! **************************************************************************************************
1220 : !> \brief Sum up all potentials defined on the grid and integrate
1221 : !>
1222 : !> \param qs_env ...
1223 : !> \param ks_matrix ...
1224 : !> \param rho ...
1225 : !> \param my_rho ...
1226 : !> \param vppl_rspace ...
1227 : !> \param v_rspace_new ...
1228 : !> \param v_rspace_new_aux_fit ...
1229 : !> \param v_tau_rspace ...
1230 : !> \param v_tau_rspace_aux_fit ...
1231 : !> \param v_sic_rspace ...
1232 : !> \param v_spin_ddapc_rest_r ...
1233 : !> \param v_sccs_rspace ...
1234 : !> \param v_rspace_embed ...
1235 : !> \param cdft_control ...
1236 : !> \param calculate_forces ...
1237 : !> \par History
1238 : !> - refactoring 04.03.2011 [MI]
1239 : !> - SCCS implementation (16.10.2013,MK)
1240 : !> \author
1241 : ! **************************************************************************************************
1242 91066 : SUBROUTINE sum_up_and_integrate(qs_env, ks_matrix, rho, my_rho, &
1243 : vppl_rspace, v_rspace_new, &
1244 : v_rspace_new_aux_fit, v_tau_rspace, &
1245 : v_tau_rspace_aux_fit, &
1246 : v_sic_rspace, v_spin_ddapc_rest_r, &
1247 : v_sccs_rspace, v_rspace_embed, cdft_control, &
1248 : calculate_forces)
1249 :
1250 : TYPE(qs_environment_type), POINTER :: qs_env
1251 : TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: ks_matrix
1252 : TYPE(qs_rho_type), POINTER :: rho
1253 : TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: my_rho
1254 : TYPE(pw_r3d_rs_type), POINTER :: vppl_rspace
1255 : TYPE(pw_r3d_rs_type), DIMENSION(:), POINTER :: v_rspace_new, v_rspace_new_aux_fit, &
1256 : v_tau_rspace, v_tau_rspace_aux_fit
1257 : TYPE(pw_r3d_rs_type), POINTER :: v_sic_rspace, v_spin_ddapc_rest_r, &
1258 : v_sccs_rspace
1259 : TYPE(pw_r3d_rs_type), DIMENSION(:), POINTER :: v_rspace_embed
1260 : TYPE(cdft_control_type), POINTER :: cdft_control
1261 : LOGICAL, INTENT(in) :: calculate_forces
1262 :
1263 : CHARACTER(LEN=*), PARAMETER :: routineN = 'sum_up_and_integrate'
1264 :
1265 : CHARACTER(LEN=default_string_length) :: basis_type
1266 : INTEGER :: handle, igroup, ikind, img, ispin, &
1267 : nkind, nspins
1268 91066 : INTEGER, DIMENSION(:, :, :), POINTER :: cell_to_index
1269 : LOGICAL :: do_ppl, gapw, gapw_xc, lrigpw, rigpw
1270 : REAL(KIND=dp) :: csign, dvol, fadm
1271 : TYPE(admm_type), POINTER :: admm_env
1272 91066 : TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
1273 91066 : TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: ksmat, rho_ao, rho_ao_nokp, smat
1274 91066 : TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: matrix_ks_aux_fit, &
1275 91066 : matrix_ks_aux_fit_dft, rho_ao_aux, &
1276 91066 : rho_ao_kp
1277 : TYPE(dft_control_type), POINTER :: dft_control
1278 : TYPE(kpoint_type), POINTER :: kpoints
1279 : TYPE(lri_density_type), POINTER :: lri_density
1280 : TYPE(lri_environment_type), POINTER :: lri_env
1281 91066 : TYPE(lri_kind_type), DIMENSION(:), POINTER :: lri_v_int
1282 : TYPE(mp_para_env_type), POINTER :: para_env
1283 : TYPE(pw_env_type), POINTER :: pw_env
1284 : TYPE(pw_poisson_type), POINTER :: poisson_env
1285 : TYPE(pw_pool_type), POINTER :: auxbas_pw_pool
1286 : TYPE(pw_r3d_rs_type), POINTER :: v_rspace, vee
1287 : TYPE(qs_ks_env_type), POINTER :: ks_env
1288 : TYPE(qs_rho_type), POINTER :: rho_aux_fit
1289 : TYPE(task_list_type), POINTER :: task_list
1290 :
1291 91066 : CALL timeset(routineN, handle)
1292 :
1293 91066 : NULLIFY (auxbas_pw_pool, dft_control, pw_env, matrix_ks_aux_fit, &
1294 91066 : v_rspace, rho_aux_fit, vee, rho_ao, rho_ao_kp, rho_ao_aux, &
1295 91066 : ksmat, matrix_ks_aux_fit_dft, lri_env, lri_density, atomic_kind_set, &
1296 91066 : rho_ao_nokp, ks_env, admm_env, task_list)
1297 :
1298 : CALL get_qs_env(qs_env, &
1299 : dft_control=dft_control, &
1300 : pw_env=pw_env, &
1301 : v_hartree_rspace=v_rspace, &
1302 91066 : vee=vee)
1303 :
1304 91066 : CALL qs_rho_get(rho, rho_ao_kp=rho_ao_kp)
1305 91066 : CALL pw_env_get(pw_env, poisson_env=poisson_env, auxbas_pw_pool=auxbas_pw_pool)
1306 91066 : gapw = dft_control%qs_control%gapw
1307 91066 : gapw_xc = dft_control%qs_control%gapw_xc
1308 91066 : do_ppl = dft_control%qs_control%do_ppl_method == do_ppl_grid
1309 :
1310 91066 : rigpw = dft_control%qs_control%rigpw
1311 91066 : lrigpw = dft_control%qs_control%lrigpw
1312 91066 : IF (lrigpw .OR. rigpw) THEN
1313 : CALL get_qs_env(qs_env, &
1314 : lri_env=lri_env, &
1315 : lri_density=lri_density, &
1316 426 : atomic_kind_set=atomic_kind_set)
1317 : END IF
1318 :
1319 91066 : nspins = dft_control%nspins
1320 :
1321 : ! sum up potentials and integrate
1322 91066 : IF (ASSOCIATED(v_rspace_new)) THEN
1323 179927 : DO ispin = 1, nspins
1324 97537 : IF (gapw_xc) THEN
1325 : ! SIC not implemented (or at least not tested)
1326 2764 : CPASSERT(dft_control%sic_method_id == sic_none)
1327 : !Only the xc potential, because it has to be integrated with the soft basis
1328 2764 : CALL pw_scale(v_rspace_new(ispin), v_rspace_new(ispin)%pw_grid%dvol)
1329 :
1330 : ! add the xc part due to v_rspace soft
1331 2764 : rho_ao => rho_ao_kp(ispin, :)
1332 2764 : ksmat => ks_matrix(ispin, :)
1333 : CALL integrate_v_rspace(v_rspace=v_rspace_new(ispin), &
1334 : pmat_kp=rho_ao, hmat_kp=ksmat, &
1335 : qs_env=qs_env, &
1336 : calculate_forces=calculate_forces, &
1337 2764 : gapw=gapw_xc)
1338 :
1339 : ! Now the Hartree potential to be integrated with the full basis
1340 2764 : CALL pw_copy(v_rspace, v_rspace_new(ispin))
1341 : ELSE
1342 : ! Add v_hartree + v_xc = v_rspace_new
1343 94773 : CALL pw_axpy(v_rspace, v_rspace_new(ispin), 1.0_dp, v_rspace_new(ispin)%pw_grid%dvol)
1344 : END IF ! gapw_xc
1345 97537 : IF (dft_control%qs_control%ddapc_explicit_potential) THEN
1346 112 : IF (dft_control%qs_control%ddapc_restraint_is_spin) THEN
1347 112 : IF (ispin == 1) THEN
1348 56 : CALL pw_axpy(v_spin_ddapc_rest_r, v_rspace_new(ispin), 1.0_dp)
1349 : ELSE
1350 56 : CALL pw_axpy(v_spin_ddapc_rest_r, v_rspace_new(ispin), -1.0_dp)
1351 : END IF
1352 : ELSE
1353 0 : CALL pw_axpy(v_spin_ddapc_rest_r, v_rspace_new(ispin), 1.0_dp)
1354 : END IF
1355 : END IF
1356 : ! CDFT constraint contribution
1357 97537 : IF (dft_control%qs_control%cdft) THEN
1358 11336 : DO igroup = 1, SIZE(cdft_control%group)
1359 6644 : SELECT CASE (cdft_control%group(igroup)%constraint_type)
1360 : CASE (cdft_charge_constraint)
1361 16 : csign = 1.0_dp
1362 : CASE (cdft_magnetization_constraint)
1363 16 : IF (ispin == 1) THEN
1364 : csign = 1.0_dp
1365 : ELSE
1366 8 : csign = -1.0_dp
1367 : END IF
1368 : CASE (cdft_alpha_constraint)
1369 1944 : csign = 1.0_dp
1370 1944 : IF (ispin == 2) CYCLE
1371 : CASE (cdft_beta_constraint)
1372 1944 : csign = 1.0_dp
1373 1944 : IF (ispin == 1) CYCLE
1374 : CASE DEFAULT
1375 6644 : CPABORT("Unknown constraint type.")
1376 : END SELECT
1377 : CALL pw_axpy(cdft_control%group(igroup)%weight, v_rspace_new(ispin), &
1378 11336 : csign*cdft_control%strength(igroup))
1379 : END DO
1380 : END IF
1381 : ! functional derivative of the Hartree energy wrt the density in the presence of dielectric
1382 : ! (vhartree + v_eps); v_eps is nonzero only if the dielectric constant is defind as a function
1383 : ! of the charge density
1384 97537 : IF (poisson_env%parameters%solver .EQ. pw_poisson_implicit) THEN
1385 436 : dvol = poisson_env%implicit_env%v_eps%pw_grid%dvol
1386 436 : CALL pw_axpy(poisson_env%implicit_env%v_eps, v_rspace_new(ispin), dvol)
1387 : END IF
1388 : ! Add SCCS contribution
1389 97537 : IF (dft_control%do_sccs) THEN
1390 132 : CALL pw_axpy(v_sccs_rspace, v_rspace_new(ispin))
1391 : END IF
1392 : ! External electrostatic potential
1393 97537 : IF (dft_control%apply_external_potential) THEN
1394 : CALL qmmm_modify_hartree_pot(v_hartree=v_rspace_new(ispin), &
1395 364 : v_qmmm=vee, scale=-1.0_dp)
1396 : END IF
1397 97537 : IF (do_ppl) THEN
1398 66 : CPASSERT(.NOT. gapw)
1399 66 : CALL pw_axpy(vppl_rspace, v_rspace_new(ispin), vppl_rspace%pw_grid%dvol)
1400 : END IF
1401 : ! the electrostatic sic contribution
1402 97801 : SELECT CASE (dft_control%sic_method_id)
1403 : CASE (sic_none)
1404 : !
1405 : CASE (sic_mauri_us, sic_mauri_spz)
1406 264 : IF (ispin == 1) THEN
1407 132 : CALL pw_axpy(v_sic_rspace, v_rspace_new(ispin), -1.0_dp)
1408 : ELSE
1409 132 : CALL pw_axpy(v_sic_rspace, v_rspace_new(ispin), 1.0_dp)
1410 : END IF
1411 : CASE (sic_ad)
1412 97537 : CALL pw_axpy(v_sic_rspace, v_rspace_new(ispin), -1.0_dp)
1413 : CASE (sic_eo)
1414 : ! NOTHING TO BE DONE
1415 : END SELECT
1416 : ! DFT embedding
1417 97537 : IF (dft_control%apply_embed_pot) THEN
1418 930 : CALL pw_axpy(v_rspace_embed(ispin), v_rspace_new(ispin), v_rspace_embed(ispin)%pw_grid%dvol)
1419 930 : CALL auxbas_pw_pool%give_back_pw(v_rspace_embed(ispin))
1420 : END IF
1421 97537 : IF (lrigpw) THEN
1422 438 : lri_v_int => lri_density%lri_coefs(ispin)%lri_kinds
1423 438 : CALL get_qs_env(qs_env, nkind=nkind, para_env=para_env)
1424 1318 : DO ikind = 1, nkind
1425 287376 : lri_v_int(ikind)%v_int = 0.0_dp
1426 : END DO
1427 : CALL integrate_v_rspace_one_center(v_rspace_new(ispin), qs_env, &
1428 438 : lri_v_int, calculate_forces, "LRI_AUX")
1429 1318 : DO ikind = 1, nkind
1430 573434 : CALL para_env%sum(lri_v_int(ikind)%v_int)
1431 : END DO
1432 438 : IF (lri_env%exact_1c_terms) THEN
1433 36 : rho_ao => my_rho(ispin, :)
1434 36 : ksmat => ks_matrix(ispin, :)
1435 : CALL integrate_v_rspace_diagonal(v_rspace_new(ispin), ksmat(1)%matrix, &
1436 : rho_ao(1)%matrix, qs_env, &
1437 36 : calculate_forces, "ORB")
1438 : END IF
1439 438 : IF (lri_env%ppl_ri) THEN
1440 8 : CALL v_int_ppl_update(qs_env, lri_v_int, calculate_forces)
1441 : END IF
1442 97099 : ELSEIF (rigpw) THEN
1443 0 : lri_v_int => lri_density%lri_coefs(ispin)%lri_kinds
1444 0 : CALL get_qs_env(qs_env, nkind=nkind, para_env=para_env)
1445 0 : DO ikind = 1, nkind
1446 0 : lri_v_int(ikind)%v_int = 0.0_dp
1447 : END DO
1448 : CALL integrate_v_rspace_one_center(v_rspace_new(ispin), qs_env, &
1449 0 : lri_v_int, calculate_forces, "RI_HXC")
1450 0 : DO ikind = 1, nkind
1451 0 : CALL para_env%sum(lri_v_int(ikind)%v_int)
1452 : END DO
1453 : ELSE
1454 97099 : rho_ao => my_rho(ispin, :)
1455 97099 : ksmat => ks_matrix(ispin, :)
1456 : CALL integrate_v_rspace(v_rspace=v_rspace_new(ispin), &
1457 : pmat_kp=rho_ao, hmat_kp=ksmat, &
1458 : qs_env=qs_env, &
1459 : calculate_forces=calculate_forces, &
1460 97099 : gapw=gapw)
1461 : END IF
1462 179927 : CALL auxbas_pw_pool%give_back_pw(v_rspace_new(ispin))
1463 : END DO ! ispin
1464 :
1465 82538 : SELECT CASE (dft_control%sic_method_id)
1466 : CASE (sic_none)
1467 : CASE (sic_mauri_us, sic_mauri_spz, sic_ad)
1468 148 : CALL auxbas_pw_pool%give_back_pw(v_sic_rspace)
1469 82538 : DEALLOCATE (v_sic_rspace)
1470 : END SELECT
1471 82390 : DEALLOCATE (v_rspace_new)
1472 :
1473 : ELSE
1474 : ! not implemented (or at least not tested)
1475 8676 : CPASSERT(dft_control%sic_method_id == sic_none)
1476 8676 : CPASSERT(.NOT. dft_control%qs_control%ddapc_restraint_is_spin)
1477 19374 : DO ispin = 1, nspins
1478 : ! extra contribution attributed to the dependency of the dielectric constant to the charge density
1479 10698 : IF (poisson_env%parameters%solver .EQ. pw_poisson_implicit) THEN
1480 0 : dvol = poisson_env%implicit_env%v_eps%pw_grid%dvol
1481 0 : CALL pw_axpy(poisson_env%implicit_env%v_eps, v_rspace, dvol)
1482 : END IF
1483 : ! Add SCCS contribution
1484 10698 : IF (dft_control%do_sccs) THEN
1485 0 : CALL pw_axpy(v_sccs_rspace, v_rspace)
1486 : END IF
1487 : ! DFT embedding
1488 10698 : IF (dft_control%apply_embed_pot) THEN
1489 12 : CALL pw_axpy(v_rspace_embed(ispin), v_rspace, v_rspace_embed(ispin)%pw_grid%dvol)
1490 12 : CALL auxbas_pw_pool%give_back_pw(v_rspace_embed(ispin))
1491 : END IF
1492 19374 : IF (lrigpw) THEN
1493 0 : lri_v_int => lri_density%lri_coefs(ispin)%lri_kinds
1494 0 : CALL get_qs_env(qs_env, nkind=nkind, para_env=para_env)
1495 0 : DO ikind = 1, nkind
1496 0 : lri_v_int(ikind)%v_int = 0.0_dp
1497 : END DO
1498 : CALL integrate_v_rspace_one_center(v_rspace, qs_env, &
1499 0 : lri_v_int, calculate_forces, "LRI_AUX")
1500 0 : DO ikind = 1, nkind
1501 0 : CALL para_env%sum(lri_v_int(ikind)%v_int)
1502 : END DO
1503 0 : IF (lri_env%exact_1c_terms) THEN
1504 0 : rho_ao => my_rho(ispin, :)
1505 0 : ksmat => ks_matrix(ispin, :)
1506 : CALL integrate_v_rspace_diagonal(v_rspace, ksmat(1)%matrix, &
1507 : rho_ao(1)%matrix, qs_env, &
1508 0 : calculate_forces, "ORB")
1509 : END IF
1510 0 : IF (lri_env%ppl_ri) THEN
1511 0 : CALL v_int_ppl_update(qs_env, lri_v_int, calculate_forces)
1512 : END IF
1513 10698 : ELSEIF (rigpw) THEN
1514 0 : lri_v_int => lri_density%lri_coefs(ispin)%lri_kinds
1515 0 : CALL get_qs_env(qs_env, nkind=nkind, para_env=para_env)
1516 0 : DO ikind = 1, nkind
1517 0 : lri_v_int(ikind)%v_int = 0.0_dp
1518 : END DO
1519 : CALL integrate_v_rspace_one_center(v_rspace, qs_env, &
1520 0 : lri_v_int, calculate_forces, "RI_HXC")
1521 0 : DO ikind = 1, nkind
1522 0 : CALL para_env%sum(lri_v_int(ikind)%v_int)
1523 : END DO
1524 : ELSE
1525 10698 : rho_ao => my_rho(ispin, :)
1526 10698 : ksmat => ks_matrix(ispin, :)
1527 : CALL integrate_v_rspace(v_rspace=v_rspace, &
1528 : pmat_kp=rho_ao, &
1529 : hmat_kp=ksmat, &
1530 : qs_env=qs_env, &
1531 : calculate_forces=calculate_forces, &
1532 10698 : gapw=gapw)
1533 : END IF
1534 : END DO
1535 : END IF ! ASSOCIATED(v_rspace_new)
1536 :
1537 : ! **** LRIGPW: KS matrix from integrated potential
1538 91066 : IF (lrigpw) THEN
1539 426 : CALL get_qs_env(qs_env, ks_env=ks_env)
1540 426 : CALL get_ks_env(ks_env=ks_env, kpoints=kpoints)
1541 426 : CALL get_kpoint_info(kpoint=kpoints, cell_to_index=cell_to_index)
1542 864 : DO ispin = 1, nspins
1543 438 : ksmat => ks_matrix(ispin, :)
1544 : CALL calculate_lri_ks_matrix(lri_env, lri_v_int, ksmat, atomic_kind_set, &
1545 864 : cell_to_index=cell_to_index)
1546 : END DO
1547 426 : IF (calculate_forces) THEN
1548 22 : CALL calculate_lri_forces(lri_env, lri_density, qs_env, rho_ao_kp, atomic_kind_set)
1549 : END IF
1550 90640 : ELSEIF (rigpw) THEN
1551 0 : CALL get_qs_env(qs_env, matrix_s=smat)
1552 0 : DO ispin = 1, nspins
1553 : CALL calculate_ri_ks_matrix(lri_env, lri_v_int, ks_matrix(ispin, 1)%matrix, &
1554 0 : smat(1)%matrix, atomic_kind_set, ispin)
1555 : END DO
1556 0 : IF (calculate_forces) THEN
1557 0 : rho_ao_nokp => rho_ao_kp(:, 1)
1558 0 : CALL calculate_ri_forces(lri_env, lri_density, qs_env, rho_ao_nokp, atomic_kind_set)
1559 : END IF
1560 : END IF
1561 :
1562 91066 : IF (ASSOCIATED(v_tau_rspace)) THEN
1563 1762 : IF (lrigpw .OR. rigpw) THEN
1564 0 : CPABORT("LRIGPW/RIGPW not implemented for meta-GGAs")
1565 : END IF
1566 3882 : DO ispin = 1, nspins
1567 2120 : CALL pw_scale(v_tau_rspace(ispin), v_tau_rspace(ispin)%pw_grid%dvol)
1568 :
1569 2120 : rho_ao => rho_ao_kp(ispin, :)
1570 2120 : ksmat => ks_matrix(ispin, :)
1571 : CALL integrate_v_rspace(v_rspace=v_tau_rspace(ispin), &
1572 : pmat_kp=rho_ao, hmat_kp=ksmat, &
1573 : qs_env=qs_env, &
1574 : calculate_forces=calculate_forces, compute_tau=.TRUE., &
1575 2120 : gapw=gapw)
1576 3882 : CALL auxbas_pw_pool%give_back_pw(v_tau_rspace(ispin))
1577 : END DO
1578 1762 : DEALLOCATE (v_tau_rspace)
1579 : END IF
1580 :
1581 : ! Add contributions from ADMM if requested
1582 91066 : IF (dft_control%do_admm) THEN
1583 9354 : CALL get_qs_env(qs_env, admm_env=admm_env)
1584 : CALL get_admm_env(admm_env, matrix_ks_aux_fit_kp=matrix_ks_aux_fit, rho_aux_fit=rho_aux_fit, &
1585 9354 : matrix_ks_aux_fit_dft_kp=matrix_ks_aux_fit_dft)
1586 9354 : CALL qs_rho_get(rho_aux_fit, rho_ao_kp=rho_ao_aux)
1587 9354 : IF (ASSOCIATED(v_rspace_new_aux_fit)) THEN
1588 14202 : DO ispin = 1, nspins
1589 : ! Calculate the xc potential
1590 7774 : CALL pw_scale(v_rspace_new_aux_fit(ispin), v_rspace_new_aux_fit(ispin)%pw_grid%dvol)
1591 :
1592 : ! set matrix_ks_aux_fit_dft = matrix_ks_aux_fit(k_HF)
1593 18248 : DO img = 1, dft_control%nimages
1594 : CALL dbcsr_copy(matrix_ks_aux_fit_dft(ispin, img)%matrix, matrix_ks_aux_fit(ispin, img)%matrix, &
1595 18248 : name="DFT exch. part of matrix_ks_aux_fit")
1596 : END DO
1597 :
1598 : ! Add potential to ks_matrix aux_fit, skip integration if no DFT correction
1599 :
1600 7774 : IF (admm_env%aux_exch_func .NE. do_admm_aux_exch_func_none) THEN
1601 :
1602 : !GPW by default. IF GAPW, then take relevant task list and basis
1603 7774 : CALL get_admm_env(admm_env, task_list_aux_fit=task_list)
1604 7774 : basis_type = "AUX_FIT"
1605 7774 : IF (admm_env%do_gapw) THEN
1606 2010 : task_list => admm_env%admm_gapw_env%task_list
1607 2010 : basis_type = "AUX_FIT_SOFT"
1608 : END IF
1609 7774 : fadm = 1.0_dp
1610 : ! Calculate bare scaling of force according to Merlot, 1. IF: ADMMP, 2. IF: ADMMS,
1611 7774 : IF (admm_env%do_admmp) THEN
1612 222 : fadm = admm_env%gsi(ispin)**2
1613 7552 : ELSE IF (admm_env%do_admms) THEN
1614 384 : fadm = (admm_env%gsi(ispin))**(2.0_dp/3.0_dp)
1615 : END IF
1616 :
1617 7774 : rho_ao => rho_ao_aux(ispin, :)
1618 7774 : ksmat => matrix_ks_aux_fit(ispin, :)
1619 :
1620 : CALL integrate_v_rspace(v_rspace=v_rspace_new_aux_fit(ispin), &
1621 : pmat_kp=rho_ao, &
1622 : hmat_kp=ksmat, &
1623 : qs_env=qs_env, &
1624 : calculate_forces=calculate_forces, &
1625 : force_adm=fadm, &
1626 : gapw=.FALSE., & !even if actual GAPW calculation, want to use AUX_FIT_SOFT
1627 : basis_type=basis_type, &
1628 7774 : task_list_external=task_list)
1629 : END IF
1630 :
1631 : ! matrix_ks_aux_fit_dft(x_DFT)=matrix_ks_aux_fit_dft(old,k_HF)-matrix_ks_aux_fit(k_HF-x_DFT)
1632 18248 : DO img = 1, dft_control%nimages
1633 : CALL dbcsr_add(matrix_ks_aux_fit_dft(ispin, img)%matrix, &
1634 18248 : matrix_ks_aux_fit(ispin, img)%matrix, 1.0_dp, -1.0_dp)
1635 : END DO
1636 :
1637 14202 : CALL auxbas_pw_pool%give_back_pw(v_rspace_new_aux_fit(ispin))
1638 : END DO
1639 6428 : DEALLOCATE (v_rspace_new_aux_fit)
1640 : END IF
1641 : ! Clean up v_tau_rspace_aux_fit, which is actually not needed
1642 9354 : IF (ASSOCIATED(v_tau_rspace_aux_fit)) THEN
1643 0 : DO ispin = 1, nspins
1644 0 : CALL auxbas_pw_pool%give_back_pw(v_tau_rspace_aux_fit(ispin))
1645 : END DO
1646 0 : DEALLOCATE (v_tau_rspace_aux_fit)
1647 : END IF
1648 : END IF
1649 :
1650 91066 : IF (dft_control%apply_embed_pot) DEALLOCATE (v_rspace_embed)
1651 :
1652 91066 : CALL timestop(handle)
1653 :
1654 91066 : END SUBROUTINE sum_up_and_integrate
1655 :
1656 : !**************************************************************************
1657 : !> \brief Calculate the ZMP potential and energy as in Zhao, Morrison Parr
1658 : !> PRA 50i, 2138 (1994)
1659 : !> V_c^\lambda defined as int_rho-rho_0/r-r' or rho-rho_0 times a Lagrange
1660 : !> multiplier, plus Fermi-Amaldi potential that should give the V_xc in the
1661 : !> limit \lambda --> \infty
1662 : !>
1663 : !> \param qs_env ...
1664 : !> \param v_rspace_new ...
1665 : !> \param rho ...
1666 : !> \param exc ...
1667 : !> \author D. Varsano [daniele.varsano@nano.cnr.it]
1668 : ! **************************************************************************************************
1669 0 : SUBROUTINE calculate_zmp_potential(qs_env, v_rspace_new, rho, exc)
1670 :
1671 : TYPE(qs_environment_type), POINTER :: qs_env
1672 : TYPE(pw_r3d_rs_type), DIMENSION(:), POINTER :: v_rspace_new
1673 : TYPE(qs_rho_type), POINTER :: rho
1674 : REAL(KIND=dp) :: exc
1675 :
1676 : CHARACTER(*), PARAMETER :: routineN = 'calculate_zmp_potential'
1677 :
1678 : INTEGER :: handle, my_val, nelectron, nspins
1679 : INTEGER, DIMENSION(2) :: nelectron_spin
1680 : LOGICAL :: do_zmp_read, fermi_amaldi
1681 : REAL(KIND=dp) :: lambda
1682 0 : REAL(KIND=dp), DIMENSION(:), POINTER :: tot_rho_ext_r
1683 : TYPE(dft_control_type), POINTER :: dft_control
1684 0 : TYPE(pw_c1d_gs_type), DIMENSION(:), POINTER :: rho_ext_g, rho_g
1685 : TYPE(pw_env_type), POINTER :: pw_env
1686 : TYPE(pw_poisson_type), POINTER :: poisson_env
1687 : TYPE(pw_pool_type), POINTER :: auxbas_pw_pool
1688 : TYPE(pw_r3d_rs_type) :: v_xc_rspace
1689 0 : TYPE(pw_r3d_rs_type), DIMENSION(:), POINTER :: rho_r
1690 : TYPE(qs_ks_env_type), POINTER :: ks_env
1691 : TYPE(section_vals_type), POINTER :: ext_den_section, input
1692 :
1693 : !, v_h_gspace, &
1694 :
1695 0 : CALL timeset(routineN, handle)
1696 0 : NULLIFY (auxbas_pw_pool)
1697 0 : NULLIFY (pw_env)
1698 0 : NULLIFY (poisson_env)
1699 0 : NULLIFY (v_rspace_new)
1700 0 : NULLIFY (dft_control)
1701 0 : NULLIFY (rho_r, rho_g, tot_rho_ext_r, rho_ext_g)
1702 : CALL get_qs_env(qs_env=qs_env, &
1703 : pw_env=pw_env, &
1704 : ks_env=ks_env, &
1705 : rho=rho, &
1706 : input=input, &
1707 : nelectron_spin=nelectron_spin, &
1708 0 : dft_control=dft_control)
1709 : CALL pw_env_get(pw_env=pw_env, &
1710 : auxbas_pw_pool=auxbas_pw_pool, &
1711 0 : poisson_env=poisson_env)
1712 0 : CALL qs_rho_get(rho, rho_r=rho_r, rho_g=rho_g)
1713 0 : nspins = 1
1714 0 : ALLOCATE (v_rspace_new(nspins))
1715 0 : CALL auxbas_pw_pool%create_pw(pw=v_rspace_new(1))
1716 0 : CALL auxbas_pw_pool%create_pw(pw=v_xc_rspace)
1717 :
1718 0 : CALL pw_zero(v_rspace_new(1))
1719 0 : do_zmp_read = dft_control%apply_external_vxc
1720 0 : IF (do_zmp_read) THEN
1721 0 : CALL pw_copy(qs_env%external_vxc, v_rspace_new(1))
1722 : exc = accurate_dot_product(v_rspace_new(1)%array, rho_r(1)%array)* &
1723 0 : v_rspace_new(1)%pw_grid%dvol
1724 : ELSE
1725 0 : BLOCK
1726 : REAL(KIND=dp) :: factor
1727 : TYPE(pw_c1d_gs_type) :: rho_eff_gspace, v_xc_gspace
1728 0 : CALL auxbas_pw_pool%create_pw(pw=rho_eff_gspace)
1729 0 : CALL auxbas_pw_pool%create_pw(pw=v_xc_gspace)
1730 0 : CALL pw_zero(rho_eff_gspace)
1731 0 : CALL pw_zero(v_xc_gspace)
1732 0 : CALL pw_zero(v_xc_rspace)
1733 0 : factor = pw_integrate_function(rho_g(1))
1734 : CALL qs_rho_get(qs_env%rho_external, &
1735 : rho_g=rho_ext_g, &
1736 0 : tot_rho_r=tot_rho_ext_r)
1737 0 : factor = tot_rho_ext_r(1)/factor
1738 :
1739 0 : CALL pw_axpy(rho_g(1), rho_eff_gspace, alpha=factor)
1740 0 : CALL pw_axpy(rho_ext_g(1), rho_eff_gspace, alpha=-1.0_dp)
1741 0 : ext_den_section => section_vals_get_subs_vals(input, "DFT%EXTERNAL_DENSITY")
1742 0 : CALL section_vals_val_get(ext_den_section, "LAMBDA", r_val=lambda)
1743 0 : CALL section_vals_val_get(ext_den_section, "ZMP_CONSTRAINT", i_val=my_val)
1744 0 : CALL section_vals_val_get(ext_den_section, "FERMI_AMALDI", l_val=fermi_amaldi)
1745 :
1746 0 : CALL pw_scale(rho_eff_gspace, a=lambda)
1747 0 : nelectron = nelectron_spin(1)
1748 0 : factor = -1.0_dp/nelectron
1749 0 : CALL pw_axpy(rho_g(1), rho_eff_gspace, alpha=factor)
1750 :
1751 0 : CALL pw_poisson_solve(poisson_env, rho_eff_gspace, vhartree=v_xc_gspace)
1752 0 : CALL pw_transfer(v_xc_gspace, v_rspace_new(1))
1753 0 : CALL pw_copy(v_rspace_new(1), v_xc_rspace)
1754 :
1755 0 : exc = 0.0_dp
1756 0 : exc = pw_integral_ab(v_rspace_new(1), rho_r(1))
1757 :
1758 : !Note that this is not the xc energy but \int(\rho*v_xc)
1759 : !Vxc---> v_rspace_new
1760 : !Exc---> energy%exc
1761 0 : CALL auxbas_pw_pool%give_back_pw(rho_eff_gspace)
1762 0 : CALL auxbas_pw_pool%give_back_pw(v_xc_gspace)
1763 : END BLOCK
1764 : END IF
1765 :
1766 0 : CALL auxbas_pw_pool%give_back_pw(v_xc_rspace)
1767 :
1768 0 : CALL timestop(handle)
1769 :
1770 0 : END SUBROUTINE calculate_zmp_potential
1771 :
1772 : ! **************************************************************************************************
1773 : !> \brief ...
1774 : !> \param qs_env ...
1775 : !> \param rho ...
1776 : !> \param v_rspace_embed ...
1777 : !> \param dft_control ...
1778 : !> \param embed_corr ...
1779 : !> \param just_energy ...
1780 : ! **************************************************************************************************
1781 868 : SUBROUTINE get_embed_potential_energy(qs_env, rho, v_rspace_embed, dft_control, embed_corr, &
1782 : just_energy)
1783 : TYPE(qs_environment_type), POINTER :: qs_env
1784 : TYPE(qs_rho_type), POINTER :: rho
1785 : TYPE(pw_r3d_rs_type), DIMENSION(:), POINTER :: v_rspace_embed
1786 : TYPE(dft_control_type), POINTER :: dft_control
1787 : REAL(KIND=dp) :: embed_corr
1788 : LOGICAL :: just_energy
1789 :
1790 : CHARACTER(*), PARAMETER :: routineN = 'get_embed_potential_energy'
1791 :
1792 : INTEGER :: handle, ispin
1793 : REAL(KIND=dp) :: embed_corr_local
1794 : TYPE(pw_env_type), POINTER :: pw_env
1795 : TYPE(pw_pool_type), POINTER :: auxbas_pw_pool
1796 868 : TYPE(pw_r3d_rs_type), DIMENSION(:), POINTER :: rho_r
1797 :
1798 868 : CALL timeset(routineN, handle)
1799 :
1800 868 : NULLIFY (auxbas_pw_pool)
1801 868 : NULLIFY (pw_env)
1802 868 : NULLIFY (rho_r)
1803 : CALL get_qs_env(qs_env=qs_env, &
1804 : pw_env=pw_env, &
1805 868 : rho=rho)
1806 : CALL pw_env_get(pw_env=pw_env, &
1807 868 : auxbas_pw_pool=auxbas_pw_pool)
1808 868 : CALL qs_rho_get(rho, rho_r=rho_r)
1809 3952 : ALLOCATE (v_rspace_embed(dft_control%nspins))
1810 :
1811 868 : embed_corr = 0.0_dp
1812 :
1813 2216 : DO ispin = 1, dft_control%nspins
1814 1348 : CALL auxbas_pw_pool%create_pw(pw=v_rspace_embed(ispin))
1815 1348 : CALL pw_zero(v_rspace_embed(ispin))
1816 :
1817 1348 : CALL pw_copy(qs_env%embed_pot, v_rspace_embed(ispin))
1818 1348 : embed_corr_local = 0.0_dp
1819 :
1820 : ! Spin embedding potential in open-shell case
1821 1348 : IF (dft_control%nspins .EQ. 2) THEN
1822 960 : IF (ispin .EQ. 1) CALL pw_axpy(qs_env%spin_embed_pot, v_rspace_embed(ispin), 1.0_dp)
1823 960 : IF (ispin .EQ. 2) CALL pw_axpy(qs_env%spin_embed_pot, v_rspace_embed(ispin), -1.0_dp)
1824 : END IF
1825 : ! Integrate the density*potential
1826 1348 : embed_corr_local = pw_integral_ab(v_rspace_embed(ispin), rho_r(ispin))
1827 :
1828 2216 : embed_corr = embed_corr + embed_corr_local
1829 :
1830 : END DO
1831 :
1832 : ! If only energy requiested we delete the potential
1833 868 : IF (just_energy) THEN
1834 692 : DO ispin = 1, dft_control%nspins
1835 692 : CALL auxbas_pw_pool%give_back_pw(v_rspace_embed(ispin))
1836 : END DO
1837 286 : DEALLOCATE (v_rspace_embed)
1838 : END IF
1839 :
1840 868 : CALL timestop(handle)
1841 :
1842 868 : END SUBROUTINE get_embed_potential_energy
1843 :
1844 : END MODULE qs_ks_utils
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