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 Calculate the derivatives of the MO coefficients wrt nuclear coordinates
10 : !> \author Sandra Luber, Edward Ditler
11 : ! **************************************************************************************************
12 :
13 : MODULE qs_dcdr_ao
14 :
15 : USE basis_set_types, ONLY: gto_basis_set_p_type,&
16 : gto_basis_set_type
17 : USE cp_control_types, ONLY: dft_control_type
18 : USE cp_dbcsr_api, ONLY: dbcsr_copy,&
19 : dbcsr_get_block_p,&
20 : dbcsr_p_type,&
21 : dbcsr_set,&
22 : dbcsr_type
23 : USE cp_dbcsr_operations, ONLY: copy_dbcsr_to_fm,&
24 : copy_fm_to_dbcsr
25 : USE cp_fm_types, ONLY: cp_fm_create,&
26 : cp_fm_release,&
27 : cp_fm_type
28 : USE cp_log_handling, ONLY: cp_get_default_logger,&
29 : cp_logger_type
30 : USE input_section_types, ONLY: section_vals_get_subs_vals,&
31 : section_vals_type
32 : USE kinds, ONLY: default_string_length,&
33 : dp
34 : USE orbital_pointers, ONLY: ncoset
35 : USE parallel_gemm_api, ONLY: parallel_gemm
36 : USE pw_env_types, ONLY: pw_env_get,&
37 : pw_env_type
38 : USE pw_methods, ONLY: pw_axpy,&
39 : pw_copy,&
40 : pw_scale,&
41 : pw_transfer,&
42 : pw_zero
43 : USE pw_poisson_methods, ONLY: pw_poisson_solve
44 : USE pw_poisson_types, ONLY: pw_poisson_type
45 : USE pw_pool_types, ONLY: pw_pool_p_type,&
46 : pw_pool_type
47 : USE pw_types, ONLY: pw_c1d_gs_type,&
48 : pw_r3d_rs_type
49 : USE qs_collocate_density, ONLY: calculate_drho_core,&
50 : calculate_drho_elec_dR
51 : USE qs_core_matrices, ONLY: core_matrices
52 : USE qs_energy_types, ONLY: qs_energy_type
53 : USE qs_environment_types, ONLY: get_qs_env,&
54 : qs_environment_type
55 : USE qs_integral_utils, ONLY: basis_set_list_setup,&
56 : get_memory_usage
57 : USE qs_integrate_potential, ONLY: integrate_v_dbasis,&
58 : integrate_v_rspace
59 : USE qs_kind_types, ONLY: qs_kind_type
60 : USE qs_ks_types, ONLY: get_ks_env,&
61 : qs_ks_env_type
62 : USE qs_linres_types, ONLY: dcdr_env_type
63 : USE qs_neighbor_list_types, ONLY: get_iterator_info,&
64 : get_neighbor_list_set_p,&
65 : neighbor_list_iterate,&
66 : neighbor_list_iterator_create,&
67 : neighbor_list_iterator_p_type,&
68 : neighbor_list_iterator_release,&
69 : neighbor_list_set_p_type
70 : USE qs_rho_methods, ONLY: qs_rho_rebuild,&
71 : qs_rho_update_rho
72 : USE qs_rho_types, ONLY: qs_rho_create,&
73 : qs_rho_get,&
74 : qs_rho_release,&
75 : qs_rho_type
76 : USE qs_vxc, ONLY: qs_vxc_create
77 : USE xc, ONLY: xc_calc_2nd_deriv,&
78 : xc_prep_2nd_deriv
79 : USE xc_derivative_set_types, ONLY: xc_derivative_set_type,&
80 : xc_dset_release
81 : USE xc_rho_set_types, ONLY: xc_rho_set_release,&
82 : xc_rho_set_type
83 :
84 : !$ USE OMP_LIB, ONLY: omp_get_max_threads, omp_get_thread_num, omp_get_num_threads
85 : !$ USE OMP_LIB, ONLY: omp_lock_kind, &
86 : !$ omp_init_lock, omp_set_lock, &
87 : !$ omp_unset_lock, omp_destroy_lock
88 :
89 : #include "./base/base_uses.f90"
90 :
91 : IMPLICIT NONE
92 :
93 : PRIVATE
94 : PUBLIC :: core_dR, d_vhxc_dR, d_core_charge_density_dR, apply_op_constant_term
95 : PUBLIC :: vhxc_R_perturbed_basis_functions
96 : PUBLIC :: hr_mult_by_delta_1d
97 :
98 : CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'qs_dcdr_ao'
99 :
100 : CONTAINS
101 :
102 : ! **************************************************************************************************
103 : !> \brief Build the perturbed density matrix correction depending on the overlap derivative
104 : !> \param qs_env ...
105 : !> \param dcdr_env ...
106 : !> \param overlap1 Overlap derivative in AO basis
107 : !> \author Edward Ditler
108 : ! **************************************************************************************************
109 252 : SUBROUTINE apply_op_constant_term(qs_env, dcdr_env, overlap1)
110 : TYPE(qs_environment_type), POINTER :: qs_env
111 : TYPE(dcdr_env_type) :: dcdr_env
112 : TYPE(dbcsr_p_type), OPTIONAL :: overlap1
113 :
114 : CHARACTER(len=*), PARAMETER :: routineN = 'apply_op_constant_term'
115 :
116 : INTEGER :: handle, ispin
117 : REAL(KIND=dp) :: energy_hartree
118 : TYPE(cp_fm_type) :: rho_ao_fm, rho_ao_s1, rho_ao_s1_rho_ao, &
119 : s1_ao
120 252 : TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: rho1_ao, rho_ao
121 : TYPE(pw_c1d_gs_type) :: rho1_tot_gspace, v_hartree_gspace
122 252 : TYPE(pw_c1d_gs_type), DIMENSION(:), POINTER :: rho1_g, rho1_g_pw
123 : TYPE(pw_env_type), POINTER :: pw_env
124 : TYPE(pw_poisson_type), POINTER :: poisson_env
125 : TYPE(pw_pool_type), POINTER :: auxbas_pw_pool
126 : TYPE(pw_r3d_rs_type) :: v_hartree_rspace
127 504 : TYPE(pw_r3d_rs_type), DIMENSION(:), POINTER :: rho1_r, rho_r, tau1_r, v_rspace_new, &
128 252 : v_xc, v_xc_tau
129 : TYPE(qs_rho_type), POINTER :: perturbed_density, rho
130 : TYPE(section_vals_type), POINTER :: input, xc_section
131 : TYPE(xc_derivative_set_type) :: deriv_set
132 : TYPE(xc_rho_set_type) :: rho_set
133 :
134 : ! Build the perturbed density matrix correction depending on the overlap derivative
135 : ! P1 = C0 C1 + C1 C0
136 : ! - C0_(mu j) S1_(jk) C0_(k nu)
137 : ! This routine is adapted from apply_op_2_dft. There, build_dm_response builds
138 : ! C0 * dCR + dCR * C0.
139 : ! build_dm_response is computing $-1 * (C^0 C^1 + C^1 C^0)$ and later on in the
140 : ! integration the factor 2 is applied to account for the occupancy.
141 : ! The sign is negative because the kernel is on the RHS of the Sternheimer equation.
142 : !
143 : ! The correction factor in this routine needs to have
144 : ! the opposite sign mathematically as (C0 C1 + C1 C0)
145 : ! so the same sign in the code because of the $-1$ in dCR
146 : ! so the opposite sign in the code because we are on the LHS of the Sternheimer equation.
147 : !
148 : ! This term must not go into the kernel applied by the linear response solver, because
149 : ! for the (P)CG algorithm, all constant terms have to be on one side of the equations
150 : ! and all solution dependent terms must be on the other side.
151 :
152 252 : CALL timeset(routineN, handle)
153 :
154 252 : NULLIFY (auxbas_pw_pool, pw_env, rho1_r, rho1_g_pw, &
155 252 : v_xc, poisson_env, input, rho, rho1_g, v_xc_tau)
156 :
157 252 : CALL cp_fm_create(rho_ao_fm, dcdr_env%aoao_fm_struct)
158 252 : CALL cp_fm_create(rho_ao_s1, dcdr_env%aoao_fm_struct)
159 252 : CALL cp_fm_create(rho_ao_s1_rho_ao, dcdr_env%aoao_fm_struct)
160 252 : CALL cp_fm_create(s1_ao, dcdr_env%aoao_fm_struct)
161 :
162 252 : IF (PRESENT(overlap1)) THEN
163 0 : CALL copy_dbcsr_to_fm(overlap1%matrix, s1_ao)
164 : ELSE
165 252 : CALL copy_dbcsr_to_fm(dcdr_env%matrix_s1(dcdr_env%beta + 1)%matrix, s1_ao)
166 : END IF
167 :
168 576 : DO ispin = 1, dcdr_env%nspins
169 324 : CALL dbcsr_set(dcdr_env%perturbed_dm_correction(ispin)%matrix, 0._dp)
170 324 : CALL dbcsr_set(dcdr_env%matrix_apply_op_constant(ispin)%matrix, 0.0_dp)
171 :
172 : CALL parallel_gemm('N', 'T', dcdr_env%nao, dcdr_env%nao, dcdr_env%nmo(ispin), &
173 : 1.0_dp, dcdr_env%mo_coeff(ispin), dcdr_env%mo_coeff(ispin), &
174 324 : 0.0_dp, rho_ao_fm)
175 :
176 : CALL parallel_gemm('N', 'N', dcdr_env%nao, dcdr_env%nao, dcdr_env%nao, &
177 : 1.0_dp, rho_ao_fm, s1_ao, &
178 324 : 0.0_dp, rho_ao_s1)
179 :
180 : CALL parallel_gemm('N', 'N', dcdr_env%nao, dcdr_env%nao, dcdr_env%nao, &
181 : -1._dp, rho_ao_s1, rho_ao_fm, & ! this is the sign mentioned above.
182 324 : 0.0_dp, rho_ao_s1_rho_ao)
183 :
184 576 : CALL copy_fm_to_dbcsr(rho_ao_s1_rho_ao, dcdr_env%perturbed_dm_correction(ispin)%matrix)
185 : END DO
186 :
187 252 : CALL cp_fm_release(rho_ao_fm)
188 252 : CALL cp_fm_release(rho_ao_s1)
189 252 : CALL cp_fm_release(rho_ao_s1_rho_ao)
190 252 : CALL cp_fm_release(s1_ao)
191 : ! Done building the density matrix correction
192 :
193 : ! Build the density struct from the environment
194 252 : NULLIFY (perturbed_density)
195 252 : ALLOCATE (perturbed_density)
196 252 : CALL qs_rho_create(perturbed_density)
197 252 : CALL qs_rho_rebuild(perturbed_density, qs_env=qs_env)
198 :
199 : ! ... set the density matrix to be the perturbed density matrix
200 252 : CALL qs_rho_get(perturbed_density, rho_ao=rho1_ao)
201 576 : DO ispin = 1, dcdr_env%nspins
202 576 : CALL dbcsr_copy(rho1_ao(ispin)%matrix, dcdr_env%perturbed_dm_correction(ispin)%matrix)
203 : END DO
204 :
205 : ! ... updates rho_r and rho_g to the rho%rho_ao.
206 : CALL qs_rho_update_rho(rho_struct=perturbed_density, &
207 252 : qs_env=qs_env)
208 :
209 : ! Also update the qs_env%rho
210 252 : CALL get_qs_env(qs_env, rho=rho)
211 252 : CALL qs_rho_update_rho(rho, qs_env=qs_env)
212 252 : CALL qs_rho_get(rho, rho_ao=rho_ao, rho_r=rho_r)
213 :
214 252 : energy_hartree = 0.0_dp
215 :
216 : CALL get_qs_env(qs_env=qs_env, &
217 : pw_env=pw_env, &
218 252 : input=input)
219 :
220 : ! Create the temporary grids
221 : CALL pw_env_get(pw_env, auxbas_pw_pool=auxbas_pw_pool, &
222 252 : poisson_env=poisson_env)
223 :
224 : ! Allocate deriv_set and rho_set
225 252 : xc_section => section_vals_get_subs_vals(input, "DFT%XC")
226 :
227 : CALL xc_prep_2nd_deriv(deriv_set, rho_set, &
228 : rho_r, auxbas_pw_pool, &
229 252 : xc_section=xc_section)
230 :
231 : ! Done with deriv_set and rho_set
232 :
233 1080 : ALLOCATE (v_rspace_new(dcdr_env%nspins))
234 252 : CALL auxbas_pw_pool%create_pw(v_hartree_gspace)
235 252 : CALL auxbas_pw_pool%create_pw(v_hartree_rspace)
236 :
237 : ! Calculate the Hartree potential on the total density
238 252 : CALL auxbas_pw_pool%create_pw(rho1_tot_gspace)
239 :
240 252 : CALL qs_rho_get(perturbed_density, rho_g=rho1_g, rho_r=rho1_r, tau_r=tau1_r)
241 252 : CALL pw_copy(rho1_g(1), rho1_tot_gspace)
242 324 : DO ispin = 2, dcdr_env%nspins
243 324 : CALL pw_axpy(rho1_g(ispin), rho1_tot_gspace)
244 : END DO
245 :
246 : CALL pw_poisson_solve(poisson_env, rho1_tot_gspace, &
247 : energy_hartree, &
248 252 : v_hartree_gspace)
249 252 : CALL pw_transfer(v_hartree_gspace, v_hartree_rspace)
250 :
251 252 : CALL auxbas_pw_pool%give_back_pw(rho1_tot_gspace)
252 :
253 : ! Calculate the second derivative of the exchange-correlation potential
254 : CALL xc_calc_2nd_deriv(v_xc, v_xc_tau, deriv_set, rho_set, &
255 252 : rho1_r, rho1_g_pw, tau1_r, auxbas_pw_pool, xc_section, gapw=.FALSE.)
256 :
257 576 : DO ispin = 1, dcdr_env%nspins
258 576 : v_rspace_new(ispin) = v_xc(ispin)
259 : END DO
260 252 : DEALLOCATE (v_xc)
261 :
262 : ! Done calculating the potentials
263 :
264 : !-------------------------------!
265 : ! Add both hartree and xc terms !
266 : !-------------------------------!
267 252 : CALL pw_scale(v_hartree_rspace, v_hartree_rspace%pw_grid%dvol)
268 576 : DO ispin = 1, dcdr_env%nspins
269 576 : CALL pw_scale(v_rspace_new(ispin), v_rspace_new(ispin)%pw_grid%dvol)
270 : END DO
271 :
272 576 : DO ispin = 1, dcdr_env%nspins
273 324 : CALL dbcsr_set(dcdr_env%matrix_apply_op_constant(ispin)%matrix, 0.0_dp)
274 324 : CALL pw_axpy(v_hartree_rspace, v_rspace_new(ispin))
275 324 : IF (dcdr_env%nspins == 1) THEN
276 180 : CALL pw_scale(v_rspace_new(1), 2.0_dp)
277 : END IF
278 :
279 : CALL integrate_v_rspace(v_rspace=v_rspace_new(ispin), &
280 : hmat=dcdr_env%matrix_apply_op_constant(ispin), &
281 : qs_env=qs_env, &
282 576 : calculate_forces=.FALSE.)
283 : END DO
284 :
285 252 : CALL auxbas_pw_pool%give_back_pw(v_hartree_gspace)
286 252 : CALL auxbas_pw_pool%give_back_pw(v_hartree_rspace)
287 576 : DO ispin = 1, dcdr_env%nspins
288 576 : CALL auxbas_pw_pool%give_back_pw(v_rspace_new(ispin))
289 : END DO
290 252 : DEALLOCATE (v_rspace_new)
291 :
292 252 : IF (ASSOCIATED(v_xc_tau)) THEN
293 0 : CALL pw_scale(v_xc_tau(1), 2._dp*v_xc_tau(1)%pw_grid%dvol)
294 : CALL integrate_v_rspace(v_rspace=v_xc_tau(1), &
295 : hmat=dcdr_env%matrix_apply_op_constant(1), &
296 : qs_env=qs_env, &
297 : compute_tau=.TRUE., &
298 0 : calculate_forces=.FALSE.)
299 :
300 0 : CALL auxbas_pw_pool%give_back_pw(v_xc_tau(1))
301 0 : DEALLOCATE (v_xc_tau)
302 : END IF
303 :
304 252 : CALL qs_rho_release(perturbed_density)
305 252 : DEALLOCATE (perturbed_density)
306 252 : CALL xc_rho_set_release(rho_set, auxbas_pw_pool)
307 252 : CALL xc_dset_release(deriv_set)
308 :
309 252 : CALL timestop(handle)
310 :
311 6048 : END SUBROUTINE apply_op_constant_term
312 :
313 : ! **************************************************************************************************
314 : !> \brief Calculate the derivative of the Hartree term due to the core charge density
315 : !> \param qs_env ...
316 : !> \param dcdr_env ...
317 : !> \author Edward Ditler
318 : ! **************************************************************************************************
319 72 : SUBROUTINE d_core_charge_density_dR(qs_env, dcdr_env)
320 : ! drho_core contribution
321 : ! sum over all directions
322 : ! output in ao x ao
323 : TYPE(qs_environment_type), POINTER :: qs_env
324 : TYPE(dcdr_env_type) :: dcdr_env
325 :
326 : CHARACTER(len=*), PARAMETER :: routineN = 'd_core_charge_density_dR'
327 :
328 : INTEGER :: beta, handle
329 : TYPE(cp_logger_type), POINTER :: logger
330 : TYPE(dft_control_type), POINTER :: dft_control
331 : TYPE(pw_c1d_gs_type) :: drho_g, v_hartree_gspace
332 : TYPE(pw_env_type), POINTER :: pw_env
333 : TYPE(pw_poisson_type), POINTER :: poisson_env
334 72 : TYPE(pw_pool_p_type), DIMENSION(:), POINTER :: pw_pools
335 : TYPE(pw_pool_type), POINTER :: auxbas_pw_pool
336 : TYPE(pw_r3d_rs_type) :: v_hartree_rspace
337 : TYPE(qs_rho_type), POINTER :: rho
338 :
339 72 : CALL timeset(routineN, handle)
340 :
341 72 : logger => cp_get_default_logger()
342 :
343 72 : NULLIFY (pw_env, auxbas_pw_pool, pw_pools, poisson_env, dft_control, &
344 72 : rho)
345 :
346 : CALL get_qs_env(qs_env=qs_env, pw_env=pw_env, rho=rho, &
347 72 : dft_control=dft_control)
348 :
349 : CALL pw_env_get(pw_env, auxbas_pw_pool=auxbas_pw_pool, poisson_env=poisson_env, &
350 72 : pw_pools=pw_pools)
351 :
352 : ! Create the Hartree potential grids in real and reciprocal space.
353 72 : CALL auxbas_pw_pool%create_pw(v_hartree_gspace)
354 72 : CALL auxbas_pw_pool%create_pw(v_hartree_rspace)
355 : ! Create the grid for the derivative of the core potential
356 72 : CALL auxbas_pw_pool%create_pw(drho_g)
357 :
358 288 : DO beta = 1, 3
359 216 : CALL pw_zero(v_hartree_gspace)
360 216 : CALL pw_zero(v_hartree_rspace)
361 216 : CALL pw_zero(drho_g)
362 :
363 : ! Calculate the Hartree potential on the perturbed density and Poisson solve it
364 : CALL calculate_drho_core(drho_core=drho_g, qs_env=qs_env, &
365 216 : beta=beta, lambda=dcdr_env%lambda)
366 : CALL pw_poisson_solve(poisson_env, drho_g, &
367 216 : vhartree=v_hartree_gspace)
368 216 : CALL pw_transfer(v_hartree_gspace, v_hartree_rspace)
369 216 : CALL pw_scale(v_hartree_rspace, v_hartree_rspace%pw_grid%dvol)
370 :
371 : ! Calculate the integrals
372 : CALL integrate_v_rspace(v_rspace=v_hartree_rspace, &
373 : hmat=dcdr_env%matrix_core_charge_1(beta), &
374 : qs_env=qs_env, &
375 288 : calculate_forces=.FALSE.)
376 : END DO
377 :
378 72 : CALL auxbas_pw_pool%give_back_pw(drho_g)
379 72 : CALL auxbas_pw_pool%give_back_pw(v_hartree_rspace)
380 72 : CALL auxbas_pw_pool%give_back_pw(v_hartree_gspace)
381 :
382 72 : CALL timestop(handle)
383 72 : END SUBROUTINE d_core_charge_density_dR
384 :
385 : ! **************************************************************************************************
386 : !> \brief Core Hamiltonian contributions to the operator (the pseudopotentials)
387 : !> \param qs_env ...
388 : !> \param dcdr_env ..
389 : !> \author Edward Ditler
390 : ! **************************************************************************************************
391 72 : SUBROUTINE core_dR(qs_env, dcdr_env)
392 : TYPE(qs_environment_type), POINTER :: qs_env
393 : TYPE(dcdr_env_type) :: dcdr_env
394 :
395 : CHARACTER(LEN=*), PARAMETER :: routineN = 'core_dR'
396 :
397 : CHARACTER(LEN=default_string_length) :: my_basis_type
398 : INTEGER :: handle, nder
399 : LOGICAL :: calculate_forces
400 72 : TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: rho_ao
401 72 : TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: matrix_h, matrix_p_pass
402 : TYPE(qs_ks_env_type), POINTER :: ks_env
403 : TYPE(qs_rho_type), POINTER :: rho
404 :
405 72 : CALL timeset(routineN, handle)
406 :
407 72 : CALL get_qs_env(qs_env=qs_env, ks_env=ks_env)
408 72 : CALL get_ks_env(ks_env=ks_env, rho=rho)
409 72 : CALL qs_rho_get(rho, rho_ao=rho_ao)
410 :
411 72 : nder = 1
412 72 : calculate_forces = .FALSE.
413 :
414 : my_basis_type = "ORB"
415 :
416 72 : NULLIFY (matrix_h)
417 72 : matrix_p_pass(1:1, 1:1) => rho_ao(1:1)
418 : CALL core_matrices(qs_env, matrix_h, matrix_p_pass, calculate_forces, nder, &
419 72 : dcdr_env=dcdr_env)
420 :
421 72 : CALL timestop(handle)
422 :
423 72 : END SUBROUTINE core_dR
424 :
425 : ! **************************************************************************************************
426 : !> \brief The derivatives of the basis functions going into the HXC potential wrt nuclear positions
427 : !> \param qs_env ...
428 : !> \param dcdr_env ...
429 : !> \author Edward Ditler
430 : ! **************************************************************************************************
431 72 : SUBROUTINE d_vhxc_dR(qs_env, dcdr_env)
432 : TYPE(qs_environment_type), POINTER :: qs_env
433 : TYPE(dcdr_env_type) :: dcdr_env
434 :
435 : CHARACTER(len=*), PARAMETER :: routineN = 'd_vhxc_dR'
436 :
437 : INTEGER :: handle, idir, ispin
438 72 : TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: rho_ao
439 : TYPE(pw_c1d_gs_type) :: drho_g_total, v_hartree_gspace
440 72 : TYPE(pw_c1d_gs_type), DIMENSION(:), POINTER :: drho_g
441 : TYPE(pw_env_type), POINTER :: pw_env
442 : TYPE(pw_poisson_type), POINTER :: poisson_env
443 72 : TYPE(pw_pool_p_type), DIMENSION(:), POINTER :: pw_pools
444 : TYPE(pw_pool_type), POINTER :: auxbas_pw_pool
445 : TYPE(pw_r3d_rs_type) :: drho_r_total, v_hartree_rspace
446 144 : TYPE(pw_r3d_rs_type), DIMENSION(:), POINTER :: drho_r, dtau_r, rho_r, v_xc, v_xc_tau
447 : TYPE(qs_rho_type), POINTER :: rho
448 : TYPE(section_vals_type), POINTER :: input, xc_section
449 : TYPE(xc_derivative_set_type) :: my_deriv_set
450 : TYPE(xc_rho_set_type) :: my_rho_set
451 :
452 72 : CALL timeset(routineN, handle)
453 :
454 : CALL get_qs_env(qs_env=qs_env, &
455 : pw_env=pw_env, &
456 : input=input, &
457 72 : rho=rho)
458 72 : CALL qs_rho_get(rho, rho_ao=rho_ao, rho_r=rho_r)
459 :
460 72 : xc_section => section_vals_get_subs_vals(input, "DFT%XC")
461 :
462 : ! get the tmp grids
463 300 : ALLOCATE (drho_r(dcdr_env%nspins))
464 300 : ALLOCATE (drho_g(dcdr_env%nspins))
465 :
466 : CALL pw_env_get(pw_env, auxbas_pw_pool=auxbas_pw_pool, &
467 72 : pw_pools=pw_pools, poisson_env=poisson_env)
468 72 : CALL auxbas_pw_pool%create_pw(v_hartree_gspace)
469 72 : CALL auxbas_pw_pool%create_pw(v_hartree_rspace)
470 :
471 156 : DO ispin = 1, dcdr_env%nspins
472 84 : CALL auxbas_pw_pool%create_pw(drho_r(ispin))
473 156 : CALL auxbas_pw_pool%create_pw(drho_g(ispin))
474 : END DO
475 72 : CALL auxbas_pw_pool%create_pw(drho_g_total)
476 72 : CALL auxbas_pw_pool%create_pw(drho_r_total)
477 :
478 288 : DO idir = 1, 3
479 216 : CALL pw_zero(v_hartree_gspace)
480 216 : CALL pw_zero(v_hartree_rspace)
481 216 : CALL pw_zero(drho_g_total)
482 216 : CALL pw_zero(drho_r_total)
483 :
484 468 : DO ispin = 1, dcdr_env%nspins
485 252 : CALL pw_zero(drho_r(ispin))
486 252 : CALL pw_zero(drho_g(ispin))
487 :
488 : ! Get the density
489 : CALL calculate_drho_elec_dR(matrix_p=rho_ao(ispin)%matrix, &
490 : drho=drho_r(ispin), &
491 : drho_gspace=drho_g(ispin), &
492 : qs_env=qs_env, &
493 252 : beta=idir, lambda=dcdr_env%lambda)
494 :
495 252 : CALL pw_axpy(drho_g(ispin), drho_g_total)
496 468 : CALL pw_axpy(drho_r(ispin), drho_r_total)
497 : END DO
498 : ! Get the Hartree potential corresponding to the perturbed density
499 : CALL pw_poisson_solve(poisson_env, drho_g_total, &
500 216 : vhartree=v_hartree_gspace)
501 216 : CALL pw_transfer(v_hartree_gspace, v_hartree_rspace)
502 :
503 : ! Get the XC potential corresponding to the perturbed density
504 : CALL xc_prep_2nd_deriv(my_deriv_set, my_rho_set, &
505 : rho_r, auxbas_pw_pool, &
506 216 : xc_section=xc_section)
507 :
508 216 : NULLIFY (dtau_r)
509 : CALL xc_calc_2nd_deriv(v_xc, v_xc_tau, my_deriv_set, my_rho_set, &
510 216 : drho_r, drho_g, dtau_r, auxbas_pw_pool, xc_section, gapw=.FALSE.)
511 216 : IF (ASSOCIATED(v_xc_tau)) CPABORT("Meta functionals are not supported!")
512 :
513 216 : CALL xc_dset_release(my_deriv_set)
514 216 : CALL xc_rho_set_release(my_rho_set)
515 :
516 : !-------------------------------!
517 : ! Add both hartree and xc terms !
518 : !-------------------------------!
519 468 : DO ispin = 1, dcdr_env%nspins
520 : ! Can the dvol be different?
521 252 : CALL pw_scale(v_xc(ispin), v_xc(ispin)%pw_grid%dvol)
522 252 : CALL pw_axpy(v_hartree_rspace, v_xc(ispin), v_hartree_rspace%pw_grid%dvol)
523 :
524 : CALL integrate_v_rspace(v_rspace=v_xc(ispin), &
525 : hmat=dcdr_env%matrix_d_vhxc_dR(idir, ispin), &
526 : qs_env=qs_env, &
527 252 : calculate_forces=.FALSE.)
528 :
529 : ! v_xc gets allocated again in xc_calc_2nd_deriv
530 468 : CALL auxbas_pw_pool%give_back_pw(v_xc(ispin))
531 : END DO ! ispin
532 288 : DEALLOCATE (v_xc)
533 : END DO ! idir
534 :
535 72 : CALL auxbas_pw_pool%give_back_pw(v_hartree_gspace)
536 72 : CALL auxbas_pw_pool%give_back_pw(v_hartree_rspace)
537 72 : CALL auxbas_pw_pool%give_back_pw(drho_g_total)
538 72 : CALL auxbas_pw_pool%give_back_pw(drho_r_total)
539 :
540 156 : DO ispin = 1, dcdr_env%nspins
541 84 : CALL auxbas_pw_pool%give_back_pw(drho_g(ispin))
542 156 : CALL auxbas_pw_pool%give_back_pw(drho_r(ispin))
543 : END DO
544 :
545 72 : DEALLOCATE (drho_g)
546 72 : DEALLOCATE (drho_r)
547 :
548 72 : CALL timestop(handle)
549 :
550 1584 : END SUBROUTINE d_vhxc_dR
551 :
552 : ! **************************************************************************************************
553 : !> \brief The derivatives of the basis functions over which the HXC potential is integrated,
554 : !> so < da/dR | Vhxc | b >
555 : !> \param qs_env ...
556 : !> \param dcdr_env ...
557 : !> \author Edward Ditler
558 : ! **************************************************************************************************
559 72 : SUBROUTINE vhxc_R_perturbed_basis_functions(qs_env, dcdr_env)
560 : TYPE(qs_environment_type), POINTER :: qs_env
561 : TYPE(dcdr_env_type) :: dcdr_env
562 :
563 : CHARACTER(LEN=*), PARAMETER :: routineN = 'vhxc_R_perturbed_basis_functions'
564 :
565 : INTEGER :: handle, ispin
566 72 : TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_vhxc_dbasis
567 72 : TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: matrix_p
568 : TYPE(pw_env_type), POINTER :: pw_env
569 : TYPE(pw_pool_type), POINTER :: auxbas_pw_pool
570 72 : TYPE(pw_r3d_rs_type), DIMENSION(:), POINTER :: v_hxc_r, v_tau_rspace
571 : TYPE(pw_r3d_rs_type), POINTER :: v_hartree_r
572 : TYPE(qs_energy_type), POINTER :: energy
573 : TYPE(qs_ks_env_type), POINTER :: ks_env
574 : TYPE(qs_rho_type), POINTER :: rho_struct
575 : TYPE(section_vals_type), POINTER :: input, xc_section
576 :
577 72 : CALL timeset(routineN, handle)
578 :
579 72 : NULLIFY (rho_struct, energy, input, ks_env, pw_env, matrix_p)
580 : CALL get_qs_env(qs_env, &
581 : rho=rho_struct, &
582 : energy=energy, &
583 : input=input, &
584 : ks_env=ks_env, &
585 : pw_env=pw_env, &
586 72 : v_hartree_rspace=v_hartree_r)
587 72 : CALL qs_rho_get(rho_struct, rho_ao_kp=matrix_p)
588 72 : xc_section => section_vals_get_subs_vals(input, "DFT%XC")
589 :
590 72 : NULLIFY (auxbas_pw_pool)
591 72 : CALL pw_env_get(pw_env, auxbas_pw_pool=auxbas_pw_pool)
592 :
593 : ! *** calculate the xc potential on the pw density ***
594 : ! *** associates v_hxc_r if the xc potential needs to be computed.
595 : ! If we do wavefunction fitting, we need the vxc_potential in the auxiliary basis set
596 72 : NULLIFY (v_hxc_r, v_tau_rspace)
597 : CALL qs_vxc_create(ks_env=ks_env, rho_struct=rho_struct, xc_section=xc_section, &
598 72 : vxc_rho=v_hxc_r, vxc_tau=v_tau_rspace, exc=energy%exc)
599 :
600 156 : DO ispin = 1, dcdr_env%nspins
601 84 : CALL pw_scale(v_hxc_r(ispin), v_hxc_r(ispin)%pw_grid%dvol)
602 :
603 : ! sum up potentials and integrate
604 84 : CALL pw_axpy(v_hartree_r, v_hxc_r(ispin), 1._dp)
605 :
606 84 : matrix_vhxc_dbasis => dcdr_env%matrix_vhxc_perturbed_basis(ispin, :)
607 : CALL integrate_v_dbasis(v_rspace=v_hxc_r(ispin), &
608 : matrix_p=matrix_p(ispin, 1)%matrix, &
609 : matrix_vhxc_dbasis=matrix_vhxc_dbasis, &
610 : qs_env=qs_env, &
611 84 : lambda=dcdr_env%lambda)
612 :
613 156 : CALL auxbas_pw_pool%give_back_pw(v_hxc_r(ispin))
614 : END DO
615 :
616 72 : DEALLOCATE (v_hxc_r)
617 :
618 72 : CALL timestop(handle)
619 72 : END SUBROUTINE vhxc_R_perturbed_basis_functions
620 :
621 : ! **************************************************************************************************
622 : !> \brief Enforce that one of the basis functions in < a | O | b > is centered on atom lambda.
623 : !> \param matrix ...
624 : !> \param qs_kind_set ...
625 : !> \param basis_type ...
626 : !> \param sab_nl ...
627 : !> \param lambda Atom index
628 : !> \param direction_Or True: < a | O | b==lambda >, False: < a==lambda | O | b >
629 : ! **************************************************************************************************
630 2610 : SUBROUTINE hr_mult_by_delta_1d(matrix, qs_kind_set, basis_type, sab_nl, lambda, direction_Or)
631 :
632 : TYPE(dbcsr_type), POINTER :: matrix
633 : TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
634 : CHARACTER(LEN=*), INTENT(IN) :: basis_type
635 : TYPE(neighbor_list_set_p_type), DIMENSION(:), &
636 : POINTER :: sab_nl
637 : INTEGER, INTENT(IN) :: lambda
638 : LOGICAL, INTENT(IN) :: direction_Or
639 :
640 : CHARACTER(len=*), PARAMETER :: routineN = 'hr_mult_by_delta_1d'
641 :
642 : INTEGER :: handle, iatom, icol, ikind, irow, jatom, &
643 : jkind, ldsab, mepos, nkind, nseta, &
644 : nsetb, nthread
645 : INTEGER, DIMENSION(3) :: cell
646 2610 : INTEGER, DIMENSION(:), POINTER :: la_max, la_min, lb_max, lb_min, npgfa, &
647 2610 : npgfb, nsgfa, nsgfb
648 2610 : INTEGER, DIMENSION(:, :), POINTER :: first_sgfa, first_sgfb
649 : LOGICAL :: do_symmetric, found
650 : REAL(KIND=dp), DIMENSION(3) :: rab
651 2610 : REAL(KIND=dp), DIMENSION(:), POINTER :: set_radius_a, set_radius_b
652 2610 : REAL(KIND=dp), DIMENSION(:, :), POINTER :: k_block, rpgfa, rpgfb, scon_a, scon_b, &
653 2610 : zeta, zetb
654 2610 : TYPE(gto_basis_set_p_type), DIMENSION(:), POINTER :: basis_set_list
655 : TYPE(gto_basis_set_type), POINTER :: basis_set_a, basis_set_b
656 : TYPE(neighbor_list_iterator_p_type), &
657 2610 : DIMENSION(:), POINTER :: nl_iterator
658 :
659 2610 : CALL timeset(routineN, handle)
660 :
661 2610 : nkind = SIZE(qs_kind_set)
662 :
663 : ! check for symmetry
664 2610 : CPASSERT(SIZE(sab_nl) > 0)
665 2610 : CALL get_neighbor_list_set_p(neighbor_list_sets=sab_nl, symmetric=do_symmetric)
666 :
667 : ! prepare basis set
668 13050 : ALLOCATE (basis_set_list(nkind))
669 2610 : CALL basis_set_list_setup(basis_set_list, basis_type, qs_kind_set)
670 :
671 : ! *** Allocate work storage ***
672 2610 : ldsab = get_memory_usage(qs_kind_set, basis_type)
673 :
674 : nthread = 1
675 2610 : !$ nthread = omp_get_max_threads()
676 : ! Iterate of neighbor list
677 2610 : CALL neighbor_list_iterator_create(nl_iterator, sab_nl, nthread=nthread)
678 :
679 : !$OMP PARALLEL DEFAULT(NONE) &
680 : !$OMP SHARED (nthread,ldsab,nl_iterator, do_symmetric) &
681 : !$OMP SHARED (ncoset,matrix,basis_set_list) &
682 : !$OMP SHARED (direction_or, lambda) &
683 : !$OMP PRIVATE (k_block,mepos,ikind,jkind,iatom,jatom,rab,cell) &
684 : !$OMP PRIVATE (basis_set_a,basis_set_b) &
685 : !$OMP PRIVATE (first_sgfa, la_max, la_min, npgfa, nsgfa, nseta, rpgfa, set_radius_a) &
686 : !$OMP PRIVATE (zeta, first_sgfb, lb_max, lb_min, npgfb, nsetb, rpgfb, set_radius_b, nsgfb) &
687 2610 : !$OMP PRIVATE (zetb, scon_a, scon_b, irow, icol, found)
688 :
689 : mepos = 0
690 : !$ mepos = omp_get_thread_num()
691 :
692 : DO WHILE (neighbor_list_iterate(nl_iterator, mepos=mepos) == 0)
693 : CALL get_iterator_info(nl_iterator, mepos=mepos, ikind=ikind, jkind=jkind, &
694 : iatom=iatom, jatom=jatom, r=rab, cell=cell)
695 : basis_set_a => basis_set_list(ikind)%gto_basis_set
696 : IF (.NOT. ASSOCIATED(basis_set_a)) CYCLE
697 : basis_set_b => basis_set_list(jkind)%gto_basis_set
698 : IF (.NOT. ASSOCIATED(basis_set_b)) CYCLE
699 : ! basis ikind
700 : first_sgfa => basis_set_a%first_sgf
701 : la_max => basis_set_a%lmax
702 : la_min => basis_set_a%lmin
703 : npgfa => basis_set_a%npgf
704 : nseta = basis_set_a%nset
705 : nsgfa => basis_set_a%nsgf_set
706 : rpgfa => basis_set_a%pgf_radius
707 : set_radius_a => basis_set_a%set_radius
708 : scon_a => basis_set_a%scon
709 : zeta => basis_set_a%zet
710 : ! basis jkind
711 : first_sgfb => basis_set_b%first_sgf
712 : lb_max => basis_set_b%lmax
713 : lb_min => basis_set_b%lmin
714 : npgfb => basis_set_b%npgf
715 : nsetb = basis_set_b%nset
716 : nsgfb => basis_set_b%nsgf_set
717 : rpgfb => basis_set_b%pgf_radius
718 : set_radius_b => basis_set_b%set_radius
719 : scon_b => basis_set_b%scon
720 : zetb => basis_set_b%zet
721 :
722 : IF (do_symmetric) THEN
723 : IF (iatom <= jatom) THEN
724 : irow = iatom
725 : icol = jatom
726 : ELSE
727 : irow = jatom
728 : icol = iatom
729 : END IF
730 : ELSE
731 : irow = iatom
732 : icol = jatom
733 : END IF
734 :
735 : NULLIFY (k_block)
736 : CALL dbcsr_get_block_p(matrix, irow, icol, k_block, found)
737 : CPASSERT(found)
738 :
739 : IF (direction_Or) THEN
740 : IF (jatom /= lambda) k_block(:, :) = 0._dp
741 : ELSE IF (.NOT. direction_Or) THEN
742 : IF (iatom /= lambda) k_block(:, :) = 0._dp
743 : END IF
744 : END DO
745 : !$OMP END PARALLEL
746 2610 : CALL neighbor_list_iterator_release(nl_iterator)
747 :
748 : ! Release work storage
749 2610 : DEALLOCATE (basis_set_list)
750 :
751 2610 : CALL timestop(handle)
752 :
753 5220 : END SUBROUTINE hr_mult_by_delta_1d
754 :
755 : END MODULE qs_dcdr_ao
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