Line data Source code
1 : !--------------------------------------------------------------------------------------------------!
2 : ! CP2K: A general program to perform molecular dynamics simulations !
3 : ! Copyright 2000-2026 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_fxc, ONLY: qs_fxc_create
56 : USE qs_integral_utils, ONLY: basis_set_list_setup,&
57 : get_memory_usage
58 : USE qs_integrate_potential, ONLY: integrate_v_dbasis,&
59 : integrate_v_rspace
60 : USE qs_kind_types, ONLY: qs_kind_type
61 : USE qs_ks_types, ONLY: get_ks_env,&
62 : qs_ks_env_type
63 : USE qs_linres_types, ONLY: dcdr_env_type
64 : USE qs_neighbor_list_types, ONLY: get_iterator_info,&
65 : get_neighbor_list_set_p,&
66 : neighbor_list_iterate,&
67 : neighbor_list_iterator_create,&
68 : neighbor_list_iterator_p_type,&
69 : neighbor_list_iterator_release,&
70 : neighbor_list_set_p_type
71 : USE qs_rho_atom_types, ONLY: rho_atom_type
72 : USE qs_rho_methods, ONLY: qs_rho_rebuild,&
73 : qs_rho_update_rho
74 : USE qs_rho_types, ONLY: qs_rho_create,&
75 : qs_rho_get,&
76 : qs_rho_release,&
77 : qs_rho_set,&
78 : qs_rho_type
79 : USE qs_vxc, ONLY: qs_vxc_create
80 :
81 : !$ USE OMP_LIB, ONLY: omp_get_max_threads, omp_get_thread_num, omp_get_num_threads
82 : !$ USE OMP_LIB, ONLY: omp_lock_kind, &
83 : !$ omp_init_lock, omp_set_lock, &
84 : !$ omp_unset_lock, omp_destroy_lock
85 :
86 : #include "./base/base_uses.f90"
87 :
88 : IMPLICIT NONE
89 :
90 : PRIVATE
91 : PUBLIC :: core_dR, d_vhxc_dR, d_core_charge_density_dR, apply_op_constant_term
92 : PUBLIC :: vhxc_R_perturbed_basis_functions
93 : PUBLIC :: hr_mult_by_delta_1d
94 :
95 : CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'qs_dcdr_ao'
96 : CHARACTER(len=*), PARAMETER, PRIVATE :: dcdr_meta_gga_error = &
97 : "Analytical DCDR is not implemented for functionals that depend on the kinetic energy density. "// &
98 : "Use PROPERTIES%LINRES%DCDR%APT_FD T to calculate APTs by finite differences."
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
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
127 252 : TYPE(pw_r3d_rs_type), DIMENSION(:), POINTER :: rho_r, v_rspace_new, v_xc, v_xc_tau
128 : TYPE(qs_rho_type), POINTER :: perturbed_density, rho
129 252 : TYPE(rho_atom_type), DIMENSION(:), POINTER :: rho0_atom_set, rho1_atom_set
130 : TYPE(section_vals_type), POINTER :: input, xc_section
131 :
132 : ! Build the perturbed density matrix correction depending on the overlap derivative
133 : ! P1 = C0 C1 + C1 C0
134 : ! - C0_(mu j) S1_(jk) C0_(k nu)
135 : ! This routine is adapted from apply_op_2_dft. There, build_dm_response builds
136 : ! C0 * dCR + dCR * C0.
137 : ! build_dm_response is computing $-1 * (C^0 C^1 + C^1 C^0)$ and later on in the
138 : ! integration the factor 2 is applied to account for the occupancy.
139 : ! The sign is negative because the kernel is on the RHS of the Sternheimer equation.
140 : !
141 : ! The correction factor in this routine needs to have
142 : ! the opposite sign mathematically as (C0 C1 + C1 C0)
143 : ! so the same sign in the code because of the $-1$ in dCR
144 : ! so the opposite sign in the code because we are on the LHS of the Sternheimer equation.
145 : !
146 : ! This term must not go into the kernel applied by the linear response solver, because
147 : ! for the (P)CG algorithm, all constant terms have to be on one side of the equations
148 : ! and all solution dependent terms must be on the other side.
149 :
150 252 : CALL timeset(routineN, handle)
151 :
152 252 : NULLIFY (auxbas_pw_pool, pw_env, v_xc, poisson_env, input, rho, &
153 252 : rho1_g, v_xc_tau)
154 :
155 252 : CALL cp_fm_create(rho_ao_fm, dcdr_env%aoao_fm_struct)
156 252 : CALL cp_fm_create(rho_ao_s1, dcdr_env%aoao_fm_struct)
157 252 : CALL cp_fm_create(rho_ao_s1_rho_ao, dcdr_env%aoao_fm_struct)
158 252 : CALL cp_fm_create(s1_ao, dcdr_env%aoao_fm_struct)
159 :
160 252 : IF (PRESENT(overlap1)) THEN
161 0 : CALL copy_dbcsr_to_fm(overlap1%matrix, s1_ao)
162 : ELSE
163 252 : CALL copy_dbcsr_to_fm(dcdr_env%matrix_s1(dcdr_env%beta + 1)%matrix, s1_ao)
164 : END IF
165 :
166 576 : DO ispin = 1, dcdr_env%nspins
167 324 : CALL dbcsr_set(dcdr_env%perturbed_dm_correction(ispin)%matrix, 0._dp)
168 324 : CALL dbcsr_set(dcdr_env%matrix_apply_op_constant(ispin)%matrix, 0.0_dp)
169 :
170 : CALL parallel_gemm('N', 'T', dcdr_env%nao, dcdr_env%nao, dcdr_env%nmo(ispin), &
171 : 1.0_dp, dcdr_env%mo_coeff(ispin), dcdr_env%mo_coeff(ispin), &
172 324 : 0.0_dp, rho_ao_fm)
173 :
174 : CALL parallel_gemm('N', 'N', dcdr_env%nao, dcdr_env%nao, dcdr_env%nao, &
175 : 1.0_dp, rho_ao_fm, s1_ao, &
176 324 : 0.0_dp, rho_ao_s1)
177 :
178 : CALL parallel_gemm('N', 'N', dcdr_env%nao, dcdr_env%nao, dcdr_env%nao, &
179 : -1._dp, rho_ao_s1, rho_ao_fm, & ! this is the sign mentioned above.
180 324 : 0.0_dp, rho_ao_s1_rho_ao)
181 :
182 576 : CALL copy_fm_to_dbcsr(rho_ao_s1_rho_ao, dcdr_env%perturbed_dm_correction(ispin)%matrix)
183 : END DO
184 :
185 252 : CALL cp_fm_release(rho_ao_fm)
186 252 : CALL cp_fm_release(rho_ao_s1)
187 252 : CALL cp_fm_release(rho_ao_s1_rho_ao)
188 252 : CALL cp_fm_release(s1_ao)
189 : ! Done building the density matrix correction
190 :
191 : ! Build the density struct from the environment
192 : NULLIFY (perturbed_density)
193 252 : ALLOCATE (perturbed_density)
194 252 : CALL qs_rho_create(perturbed_density)
195 252 : CALL qs_rho_rebuild(perturbed_density, qs_env=qs_env)
196 :
197 : ! ... set the density matrix to be the perturbed density matrix
198 252 : CALL qs_rho_get(perturbed_density, rho_ao=rho1_ao)
199 576 : DO ispin = 1, dcdr_env%nspins
200 576 : CALL dbcsr_copy(rho1_ao(ispin)%matrix, dcdr_env%perturbed_dm_correction(ispin)%matrix)
201 : END DO
202 :
203 : ! ... updates rho_r and rho_g to the rho%rho_ao.
204 : CALL qs_rho_update_rho(rho_struct=perturbed_density, &
205 252 : qs_env=qs_env)
206 :
207 : ! Also update the qs_env%rho
208 252 : CALL get_qs_env(qs_env, rho=rho)
209 252 : CALL qs_rho_update_rho(rho, qs_env=qs_env)
210 252 : CALL qs_rho_get(rho, rho_ao=rho_ao, rho_r=rho_r)
211 :
212 : energy_hartree = 0.0_dp
213 :
214 : CALL get_qs_env(qs_env=qs_env, &
215 : pw_env=pw_env, &
216 252 : input=input)
217 :
218 : ! Create the temporary grids
219 : CALL pw_env_get(pw_env, auxbas_pw_pool=auxbas_pw_pool, &
220 252 : poisson_env=poisson_env)
221 :
222 252 : xc_section => section_vals_get_subs_vals(input, "DFT%XC")
223 :
224 1080 : ALLOCATE (v_rspace_new(dcdr_env%nspins))
225 252 : CALL auxbas_pw_pool%create_pw(v_hartree_gspace)
226 252 : CALL auxbas_pw_pool%create_pw(v_hartree_rspace)
227 :
228 : ! Calculate the Hartree potential on the total density
229 252 : CALL auxbas_pw_pool%create_pw(rho1_tot_gspace)
230 :
231 252 : CALL qs_rho_get(perturbed_density, rho_g=rho1_g)
232 252 : CALL pw_copy(rho1_g(1), rho1_tot_gspace)
233 324 : DO ispin = 2, dcdr_env%nspins
234 324 : CALL pw_axpy(rho1_g(ispin), rho1_tot_gspace)
235 : END DO
236 :
237 : CALL pw_poisson_solve(poisson_env, rho1_tot_gspace, &
238 : energy_hartree, &
239 252 : v_hartree_gspace)
240 252 : CALL pw_transfer(v_hartree_gspace, v_hartree_rspace)
241 :
242 252 : CALL auxbas_pw_pool%give_back_pw(rho1_tot_gspace)
243 :
244 : ! Calculate the second derivative of the exchange-correlation potential
245 : CALL qs_fxc_create(qs_env, rho, perturbed_density, rho0_atom_set, xc_section, &
246 252 : .FALSE., v_xc, v_xc_tau, rho1_atom_set)
247 : !
248 :
249 576 : DO ispin = 1, dcdr_env%nspins
250 576 : v_rspace_new(ispin) = v_xc(ispin)
251 : END DO
252 252 : DEALLOCATE (v_xc)
253 :
254 : ! Done calculating the potentials
255 :
256 : !-------------------------------!
257 : ! Add both hartree and xc terms !
258 : !-------------------------------!
259 252 : CALL pw_scale(v_hartree_rspace, v_hartree_rspace%pw_grid%dvol)
260 576 : DO ispin = 1, dcdr_env%nspins
261 576 : CALL pw_scale(v_rspace_new(ispin), v_rspace_new(ispin)%pw_grid%dvol)
262 : END DO
263 :
264 576 : DO ispin = 1, dcdr_env%nspins
265 324 : CALL dbcsr_set(dcdr_env%matrix_apply_op_constant(ispin)%matrix, 0.0_dp)
266 324 : CALL pw_axpy(v_hartree_rspace, v_rspace_new(ispin))
267 324 : IF (dcdr_env%nspins == 1) THEN
268 180 : CALL pw_scale(v_rspace_new(1), 2.0_dp)
269 : END IF
270 :
271 : CALL integrate_v_rspace(v_rspace=v_rspace_new(ispin), &
272 : hmat=dcdr_env%matrix_apply_op_constant(ispin), &
273 : qs_env=qs_env, &
274 576 : calculate_forces=.FALSE.)
275 : END DO
276 :
277 252 : CALL auxbas_pw_pool%give_back_pw(v_hartree_gspace)
278 252 : CALL auxbas_pw_pool%give_back_pw(v_hartree_rspace)
279 576 : DO ispin = 1, dcdr_env%nspins
280 576 : CALL auxbas_pw_pool%give_back_pw(v_rspace_new(ispin))
281 : END DO
282 252 : DEALLOCATE (v_rspace_new)
283 :
284 252 : IF (ASSOCIATED(v_xc_tau)) THEN
285 0 : CALL pw_scale(v_xc_tau(1), 2._dp*v_xc_tau(1)%pw_grid%dvol)
286 : CALL integrate_v_rspace(v_rspace=v_xc_tau(1), &
287 : hmat=dcdr_env%matrix_apply_op_constant(1), &
288 : qs_env=qs_env, &
289 : compute_tau=.TRUE., &
290 0 : calculate_forces=.FALSE.)
291 :
292 0 : CALL auxbas_pw_pool%give_back_pw(v_xc_tau(1))
293 0 : DEALLOCATE (v_xc_tau)
294 : END IF
295 :
296 252 : CALL qs_rho_release(perturbed_density)
297 252 : DEALLOCATE (perturbed_density)
298 :
299 252 : CALL timestop(handle)
300 :
301 756 : END SUBROUTINE apply_op_constant_term
302 :
303 : ! **************************************************************************************************
304 : !> \brief Calculate the derivative of the Hartree term due to the core charge density
305 : !> \param qs_env ...
306 : !> \param dcdr_env ...
307 : !> \author Edward Ditler
308 : ! **************************************************************************************************
309 72 : SUBROUTINE d_core_charge_density_dR(qs_env, dcdr_env)
310 : ! drho_core contribution
311 : ! sum over all directions
312 : ! output in ao x ao
313 : TYPE(qs_environment_type), POINTER :: qs_env
314 : TYPE(dcdr_env_type) :: dcdr_env
315 :
316 : CHARACTER(len=*), PARAMETER :: routineN = 'd_core_charge_density_dR'
317 :
318 : INTEGER :: beta, handle
319 : TYPE(cp_logger_type), POINTER :: logger
320 : TYPE(dft_control_type), POINTER :: dft_control
321 : TYPE(pw_c1d_gs_type) :: drho_g, v_hartree_gspace
322 : TYPE(pw_env_type), POINTER :: pw_env
323 : TYPE(pw_poisson_type), POINTER :: poisson_env
324 72 : TYPE(pw_pool_p_type), DIMENSION(:), POINTER :: pw_pools
325 : TYPE(pw_pool_type), POINTER :: auxbas_pw_pool
326 : TYPE(pw_r3d_rs_type) :: v_hartree_rspace
327 : TYPE(qs_rho_type), POINTER :: rho
328 :
329 72 : CALL timeset(routineN, handle)
330 :
331 72 : logger => cp_get_default_logger()
332 :
333 72 : NULLIFY (pw_env, auxbas_pw_pool, pw_pools, poisson_env, dft_control, &
334 72 : rho)
335 :
336 : CALL get_qs_env(qs_env=qs_env, pw_env=pw_env, rho=rho, &
337 72 : dft_control=dft_control)
338 :
339 : CALL pw_env_get(pw_env, auxbas_pw_pool=auxbas_pw_pool, poisson_env=poisson_env, &
340 72 : pw_pools=pw_pools)
341 :
342 : ! Create the Hartree potential grids in real and reciprocal space.
343 72 : CALL auxbas_pw_pool%create_pw(v_hartree_gspace)
344 72 : CALL auxbas_pw_pool%create_pw(v_hartree_rspace)
345 : ! Create the grid for the derivative of the core potential
346 72 : CALL auxbas_pw_pool%create_pw(drho_g)
347 :
348 288 : DO beta = 1, 3
349 216 : CALL pw_zero(v_hartree_gspace)
350 216 : CALL pw_zero(v_hartree_rspace)
351 216 : CALL pw_zero(drho_g)
352 :
353 : ! Calculate the Hartree potential on the perturbed density and Poisson solve it
354 : CALL calculate_drho_core(drho_core=drho_g, qs_env=qs_env, &
355 216 : beta=beta, lambda=dcdr_env%lambda)
356 : CALL pw_poisson_solve(poisson_env, drho_g, &
357 216 : vhartree=v_hartree_gspace)
358 216 : CALL pw_transfer(v_hartree_gspace, v_hartree_rspace)
359 216 : CALL pw_scale(v_hartree_rspace, v_hartree_rspace%pw_grid%dvol)
360 :
361 : ! Calculate the integrals
362 : CALL integrate_v_rspace(v_rspace=v_hartree_rspace, &
363 : hmat=dcdr_env%matrix_core_charge_1(beta), &
364 : qs_env=qs_env, &
365 288 : calculate_forces=.FALSE.)
366 : END DO
367 :
368 72 : CALL auxbas_pw_pool%give_back_pw(drho_g)
369 72 : CALL auxbas_pw_pool%give_back_pw(v_hartree_rspace)
370 72 : CALL auxbas_pw_pool%give_back_pw(v_hartree_gspace)
371 :
372 72 : CALL timestop(handle)
373 72 : END SUBROUTINE d_core_charge_density_dR
374 :
375 : ! **************************************************************************************************
376 : !> \brief Core Hamiltonian contributions to the operator (the pseudopotentials)
377 : !> \param qs_env ...
378 : !> \param dcdr_env ..
379 : !> \author Edward Ditler
380 : ! **************************************************************************************************
381 72 : SUBROUTINE core_dR(qs_env, dcdr_env)
382 : TYPE(qs_environment_type), POINTER :: qs_env
383 : TYPE(dcdr_env_type) :: dcdr_env
384 :
385 : CHARACTER(LEN=*), PARAMETER :: routineN = 'core_dR'
386 :
387 : CHARACTER(LEN=default_string_length) :: my_basis_type
388 : INTEGER :: handle, nder
389 : LOGICAL :: calculate_forces
390 72 : TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: rho_ao
391 72 : TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: matrix_h, matrix_p_pass
392 : TYPE(qs_ks_env_type), POINTER :: ks_env
393 : TYPE(qs_rho_type), POINTER :: rho
394 :
395 72 : CALL timeset(routineN, handle)
396 :
397 72 : CALL get_qs_env(qs_env=qs_env, ks_env=ks_env)
398 72 : CALL get_ks_env(ks_env=ks_env, rho=rho)
399 72 : CALL qs_rho_get(rho, rho_ao=rho_ao)
400 :
401 72 : nder = 1
402 72 : calculate_forces = .FALSE.
403 :
404 : my_basis_type = "ORB"
405 :
406 72 : NULLIFY (matrix_h)
407 72 : matrix_p_pass(1:1, 1:1) => rho_ao(1:1)
408 : CALL core_matrices(qs_env, matrix_h, matrix_p_pass, calculate_forces, nder, &
409 72 : dcdr_env=dcdr_env)
410 :
411 72 : CALL timestop(handle)
412 :
413 72 : END SUBROUTINE core_dR
414 :
415 : ! **************************************************************************************************
416 : !> \brief The derivatives of the basis functions going into the HXC potential wrt nuclear positions
417 : !> \param qs_env ...
418 : !> \param dcdr_env ...
419 : !> \author Edward Ditler
420 : ! **************************************************************************************************
421 72 : SUBROUTINE d_vhxc_dR(qs_env, dcdr_env)
422 : TYPE(qs_environment_type), POINTER :: qs_env
423 : TYPE(dcdr_env_type) :: dcdr_env
424 :
425 : CHARACTER(len=*), PARAMETER :: routineN = 'd_vhxc_dR'
426 :
427 : INTEGER :: handle, idir, ispin
428 72 : TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: rho_ao
429 : TYPE(pw_c1d_gs_type) :: drho_g_total, v_hartree_gspace
430 72 : TYPE(pw_c1d_gs_type), DIMENSION(:), POINTER :: drho_g
431 : TYPE(pw_env_type), POINTER :: pw_env
432 : TYPE(pw_poisson_type), POINTER :: poisson_env
433 72 : TYPE(pw_pool_p_type), DIMENSION(:), POINTER :: pw_pools
434 : TYPE(pw_pool_type), POINTER :: auxbas_pw_pool
435 : TYPE(pw_r3d_rs_type) :: drho_r_total, v_hartree_rspace
436 72 : TYPE(pw_r3d_rs_type), DIMENSION(:), POINTER :: drho_r, dtau_r, rho_r, v_xc, v_xc_tau
437 : TYPE(qs_rho_type), POINTER :: drho, rho
438 72 : TYPE(rho_atom_type), DIMENSION(:), POINTER :: rho0_atom_set, rho1_atom_set
439 : TYPE(section_vals_type), POINTER :: input, xc_section
440 :
441 72 : CALL timeset(routineN, handle)
442 :
443 : CALL get_qs_env(qs_env=qs_env, &
444 : pw_env=pw_env, &
445 : input=input, &
446 72 : rho=rho)
447 72 : CALL qs_rho_get(rho, rho_ao=rho_ao, rho_r=rho_r)
448 :
449 72 : xc_section => section_vals_get_subs_vals(input, "DFT%XC")
450 :
451 : ! get the tmp grids
452 300 : ALLOCATE (drho_r(dcdr_env%nspins))
453 300 : ALLOCATE (drho_g(dcdr_env%nspins))
454 :
455 : CALL pw_env_get(pw_env, auxbas_pw_pool=auxbas_pw_pool, &
456 72 : pw_pools=pw_pools, poisson_env=poisson_env)
457 72 : CALL auxbas_pw_pool%create_pw(v_hartree_gspace)
458 72 : CALL auxbas_pw_pool%create_pw(v_hartree_rspace)
459 :
460 156 : DO ispin = 1, dcdr_env%nspins
461 84 : CALL auxbas_pw_pool%create_pw(drho_r(ispin))
462 156 : CALL auxbas_pw_pool%create_pw(drho_g(ispin))
463 : END DO
464 72 : CALL auxbas_pw_pool%create_pw(drho_g_total)
465 72 : CALL auxbas_pw_pool%create_pw(drho_r_total)
466 :
467 288 : DO idir = 1, 3
468 216 : CALL pw_zero(v_hartree_gspace)
469 216 : CALL pw_zero(v_hartree_rspace)
470 216 : CALL pw_zero(drho_g_total)
471 216 : CALL pw_zero(drho_r_total)
472 :
473 468 : DO ispin = 1, dcdr_env%nspins
474 252 : CALL pw_zero(drho_r(ispin))
475 252 : CALL pw_zero(drho_g(ispin))
476 :
477 : ! Get the density
478 : CALL calculate_drho_elec_dR(matrix_p=rho_ao(ispin)%matrix, &
479 : drho=drho_r(ispin), &
480 : drho_gspace=drho_g(ispin), &
481 : qs_env=qs_env, &
482 252 : beta=idir, lambda=dcdr_env%lambda)
483 :
484 252 : CALL pw_axpy(drho_g(ispin), drho_g_total)
485 468 : CALL pw_axpy(drho_r(ispin), drho_r_total)
486 : END DO
487 : ! Get the Hartree potential corresponding to the perturbed density
488 : CALL pw_poisson_solve(poisson_env, drho_g_total, &
489 216 : vhartree=v_hartree_gspace)
490 216 : CALL pw_transfer(v_hartree_gspace, v_hartree_rspace)
491 :
492 216 : ALLOCATE (drho)
493 216 : CALL qs_rho_create(drho)
494 216 : IF (ASSOCIATED(drho_r)) THEN
495 216 : CALL qs_rho_set(drho, rho_r=drho_r, rho_r_valid=.TRUE.)
496 : END IF
497 216 : IF (ASSOCIATED(drho_g)) THEN
498 216 : CALL qs_rho_set(drho, rho_g=drho_g, rho_g_valid=.TRUE.)
499 : END IF
500 216 : IF (ASSOCIATED(dtau_r)) THEN
501 183 : CALL qs_rho_set(drho, tau_r=dtau_r, tau_r_valid=.TRUE.)
502 : END IF
503 : !
504 216 : NULLIFY (v_xc, v_xc_tau)
505 : CALL qs_fxc_create(qs_env, rho, drho, rho0_atom_set, xc_section, .FALSE., &
506 216 : v_xc, v_xc_tau, rho1_atom_set)
507 : !
508 216 : DEALLOCATE (drho)
509 :
510 216 : IF (ASSOCIATED(v_xc_tau)) THEN
511 0 : CPABORT(dcdr_meta_gga_error)
512 : END IF
513 :
514 : !-------------------------------!
515 : ! Add both hartree and xc terms !
516 : !-------------------------------!
517 468 : DO ispin = 1, dcdr_env%nspins
518 : ! Can the dvol be different?
519 252 : CALL pw_scale(v_xc(ispin), v_xc(ispin)%pw_grid%dvol)
520 252 : CALL pw_axpy(v_hartree_rspace, v_xc(ispin), v_hartree_rspace%pw_grid%dvol)
521 :
522 : CALL integrate_v_rspace(v_rspace=v_xc(ispin), &
523 : hmat=dcdr_env%matrix_d_vhxc_dR(idir, ispin), &
524 : qs_env=qs_env, &
525 252 : calculate_forces=.FALSE.)
526 :
527 : ! v_xc gets allocated again in xc_calc_2nd_deriv
528 468 : CALL auxbas_pw_pool%give_back_pw(v_xc(ispin))
529 : END DO ! ispin
530 504 : DEALLOCATE (v_xc)
531 : END DO ! idir
532 :
533 72 : CALL auxbas_pw_pool%give_back_pw(v_hartree_gspace)
534 72 : CALL auxbas_pw_pool%give_back_pw(v_hartree_rspace)
535 72 : CALL auxbas_pw_pool%give_back_pw(drho_g_total)
536 72 : CALL auxbas_pw_pool%give_back_pw(drho_r_total)
537 :
538 156 : DO ispin = 1, dcdr_env%nspins
539 84 : CALL auxbas_pw_pool%give_back_pw(drho_g(ispin))
540 156 : CALL auxbas_pw_pool%give_back_pw(drho_r(ispin))
541 : END DO
542 :
543 72 : DEALLOCATE (drho_g)
544 72 : DEALLOCATE (drho_r)
545 :
546 72 : CALL timestop(handle)
547 :
548 72 : END SUBROUTINE d_vhxc_dR
549 :
550 : ! **************************************************************************************************
551 : !> \brief The derivatives of the basis functions over which the HXC potential is integrated,
552 : !> so < da/dR | Vhxc | b >
553 : !> \param qs_env ...
554 : !> \param dcdr_env ...
555 : !> \author Edward Ditler
556 : ! **************************************************************************************************
557 72 : SUBROUTINE vhxc_R_perturbed_basis_functions(qs_env, dcdr_env)
558 : TYPE(qs_environment_type), POINTER :: qs_env
559 : TYPE(dcdr_env_type) :: dcdr_env
560 :
561 : CHARACTER(LEN=*), PARAMETER :: routineN = 'vhxc_R_perturbed_basis_functions'
562 :
563 : INTEGER :: handle, ispin
564 72 : TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_vhxc_dbasis
565 72 : TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: matrix_p
566 : TYPE(pw_env_type), POINTER :: pw_env
567 : TYPE(pw_pool_type), POINTER :: auxbas_pw_pool
568 72 : TYPE(pw_r3d_rs_type), DIMENSION(:), POINTER :: v_hxc_r, v_tau_rspace
569 : TYPE(pw_r3d_rs_type), POINTER :: v_hartree_r
570 : TYPE(qs_energy_type), POINTER :: energy
571 : TYPE(qs_ks_env_type), POINTER :: ks_env
572 : TYPE(qs_rho_type), POINTER :: rho_struct
573 : TYPE(section_vals_type), POINTER :: input, xc_section
574 :
575 72 : CALL timeset(routineN, handle)
576 :
577 72 : NULLIFY (rho_struct, energy, input, ks_env, pw_env, matrix_p)
578 : CALL get_qs_env(qs_env, &
579 : rho=rho_struct, &
580 : energy=energy, &
581 : input=input, &
582 : ks_env=ks_env, &
583 : pw_env=pw_env, &
584 72 : v_hartree_rspace=v_hartree_r)
585 72 : CALL qs_rho_get(rho_struct, rho_ao_kp=matrix_p)
586 72 : xc_section => section_vals_get_subs_vals(input, "DFT%XC")
587 :
588 72 : NULLIFY (auxbas_pw_pool)
589 72 : CALL pw_env_get(pw_env, auxbas_pw_pool=auxbas_pw_pool)
590 :
591 : ! *** calculate the xc potential on the pw density ***
592 : ! *** associates v_hxc_r if the xc potential needs to be computed.
593 : ! If we do wavefunction fitting, we need the vxc_potential in the auxiliary basis set
594 72 : NULLIFY (v_hxc_r, v_tau_rspace)
595 : CALL qs_vxc_create(ks_env=ks_env, rho_struct=rho_struct, xc_section=xc_section, &
596 72 : vxc_rho=v_hxc_r, vxc_tau=v_tau_rspace, exc=energy%exc)
597 :
598 156 : DO ispin = 1, dcdr_env%nspins
599 84 : CALL pw_scale(v_hxc_r(ispin), v_hxc_r(ispin)%pw_grid%dvol)
600 :
601 : ! sum up potentials and integrate
602 84 : CALL pw_axpy(v_hartree_r, v_hxc_r(ispin), 1._dp)
603 :
604 84 : matrix_vhxc_dbasis => dcdr_env%matrix_vhxc_perturbed_basis(ispin, :)
605 : CALL integrate_v_dbasis(v_rspace=v_hxc_r(ispin), &
606 : matrix_p=matrix_p(ispin, 1)%matrix, &
607 : matrix_vhxc_dbasis=matrix_vhxc_dbasis, &
608 : qs_env=qs_env, &
609 84 : lambda=dcdr_env%lambda)
610 :
611 156 : CALL auxbas_pw_pool%give_back_pw(v_hxc_r(ispin))
612 : END DO
613 :
614 72 : DEALLOCATE (v_hxc_r)
615 :
616 72 : CALL timestop(handle)
617 72 : END SUBROUTINE vhxc_R_perturbed_basis_functions
618 :
619 : ! **************************************************************************************************
620 : !> \brief Enforce that one of the basis functions in < a | O | b > is centered on atom lambda.
621 : !> \param matrix ...
622 : !> \param qs_kind_set ...
623 : !> \param basis_type ...
624 : !> \param sab_nl ...
625 : !> \param lambda Atom index
626 : !> \param direction_Or True: < a | O | b==lambda >, False: < a==lambda | O | b >
627 : ! **************************************************************************************************
628 2610 : SUBROUTINE hr_mult_by_delta_1d(matrix, qs_kind_set, basis_type, sab_nl, lambda, direction_Or)
629 :
630 : TYPE(dbcsr_type), POINTER :: matrix
631 : TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
632 : CHARACTER(LEN=*), INTENT(IN) :: basis_type
633 : TYPE(neighbor_list_set_p_type), DIMENSION(:), &
634 : POINTER :: sab_nl
635 : INTEGER, INTENT(IN) :: lambda
636 : LOGICAL, INTENT(IN) :: direction_Or
637 :
638 : CHARACTER(len=*), PARAMETER :: routineN = 'hr_mult_by_delta_1d'
639 :
640 : INTEGER :: handle, iatom, icol, ikind, irow, jatom, &
641 : jkind, ldsab, mepos, nkind, nseta, &
642 : nsetb, nthread
643 : INTEGER, DIMENSION(3) :: cell
644 2610 : INTEGER, DIMENSION(:), POINTER :: la_max, la_min, lb_max, lb_min, npgfa, &
645 2610 : npgfb, nsgfa, nsgfb
646 2610 : INTEGER, DIMENSION(:, :), POINTER :: first_sgfa, first_sgfb
647 : LOGICAL :: do_symmetric, found
648 : REAL(KIND=dp), DIMENSION(3) :: rab
649 2610 : REAL(KIND=dp), DIMENSION(:), POINTER :: set_radius_a, set_radius_b
650 2610 : REAL(KIND=dp), DIMENSION(:, :), POINTER :: k_block, rpgfa, rpgfb, scon_a, scon_b, &
651 2610 : zeta, zetb
652 2610 : TYPE(gto_basis_set_p_type), DIMENSION(:), POINTER :: basis_set_list
653 : TYPE(gto_basis_set_type), POINTER :: basis_set_a, basis_set_b
654 : TYPE(neighbor_list_iterator_p_type), &
655 2610 : DIMENSION(:), POINTER :: nl_iterator
656 :
657 2610 : CALL timeset(routineN, handle)
658 :
659 2610 : nkind = SIZE(qs_kind_set)
660 :
661 : ! check for symmetry
662 2610 : CPASSERT(SIZE(sab_nl) > 0)
663 2610 : CALL get_neighbor_list_set_p(neighbor_list_sets=sab_nl, symmetric=do_symmetric)
664 :
665 : ! prepare basis set
666 13050 : ALLOCATE (basis_set_list(nkind))
667 2610 : CALL basis_set_list_setup(basis_set_list, basis_type, qs_kind_set)
668 :
669 : ! *** Allocate work storage ***
670 2610 : ldsab = get_memory_usage(qs_kind_set, basis_type)
671 :
672 : nthread = 1
673 2610 : !$ nthread = omp_get_max_threads()
674 : ! Iterate of neighbor list
675 2610 : CALL neighbor_list_iterator_create(nl_iterator, sab_nl, nthread=nthread)
676 :
677 : !$OMP PARALLEL DEFAULT(NONE) &
678 : !$OMP SHARED (nthread,ldsab,nl_iterator, do_symmetric) &
679 : !$OMP SHARED (ncoset,matrix,basis_set_list) &
680 : !$OMP SHARED (direction_or, lambda) &
681 : !$OMP PRIVATE (k_block,mepos,ikind,jkind,iatom,jatom,rab,cell) &
682 : !$OMP PRIVATE (basis_set_a,basis_set_b) &
683 : !$OMP PRIVATE (first_sgfa, la_max, la_min, npgfa, nsgfa, nseta, rpgfa, set_radius_a) &
684 : !$OMP PRIVATE (zeta, first_sgfb, lb_max, lb_min, npgfb, nsetb, rpgfb, set_radius_b, nsgfb) &
685 2610 : !$OMP PRIVATE (zetb, scon_a, scon_b, irow, icol, found)
686 :
687 : mepos = 0
688 : !$ mepos = omp_get_thread_num()
689 :
690 : DO WHILE (neighbor_list_iterate(nl_iterator, mepos=mepos) == 0)
691 : CALL get_iterator_info(nl_iterator, mepos=mepos, ikind=ikind, jkind=jkind, &
692 : iatom=iatom, jatom=jatom, r=rab, cell=cell)
693 : basis_set_a => basis_set_list(ikind)%gto_basis_set
694 : IF (.NOT. ASSOCIATED(basis_set_a)) CYCLE
695 : basis_set_b => basis_set_list(jkind)%gto_basis_set
696 : IF (.NOT. ASSOCIATED(basis_set_b)) CYCLE
697 : ! basis ikind
698 : first_sgfa => basis_set_a%first_sgf
699 : la_max => basis_set_a%lmax
700 : la_min => basis_set_a%lmin
701 : npgfa => basis_set_a%npgf
702 : nseta = basis_set_a%nset
703 : nsgfa => basis_set_a%nsgf_set
704 : rpgfa => basis_set_a%pgf_radius
705 : set_radius_a => basis_set_a%set_radius
706 : scon_a => basis_set_a%scon
707 : zeta => basis_set_a%zet
708 : ! basis jkind
709 : first_sgfb => basis_set_b%first_sgf
710 : lb_max => basis_set_b%lmax
711 : lb_min => basis_set_b%lmin
712 : npgfb => basis_set_b%npgf
713 : nsetb = basis_set_b%nset
714 : nsgfb => basis_set_b%nsgf_set
715 : rpgfb => basis_set_b%pgf_radius
716 : set_radius_b => basis_set_b%set_radius
717 : scon_b => basis_set_b%scon
718 : zetb => basis_set_b%zet
719 :
720 : IF (do_symmetric) THEN
721 : IF (iatom <= jatom) THEN
722 : irow = iatom
723 : icol = jatom
724 : ELSE
725 : irow = jatom
726 : icol = iatom
727 : END IF
728 : ELSE
729 : irow = iatom
730 : icol = jatom
731 : END IF
732 :
733 : NULLIFY (k_block)
734 : CALL dbcsr_get_block_p(matrix, irow, icol, k_block, found)
735 : CPASSERT(found)
736 :
737 : IF (direction_Or) THEN
738 : IF (jatom /= lambda) k_block(:, :) = 0._dp
739 : ELSE IF (.NOT. direction_Or) THEN
740 : IF (iatom /= lambda) k_block(:, :) = 0._dp
741 : END IF
742 : END DO
743 : !$OMP END PARALLEL
744 2610 : CALL neighbor_list_iterator_release(nl_iterator)
745 :
746 : ! Release work storage
747 2610 : DEALLOCATE (basis_set_list)
748 :
749 2610 : CALL timestop(handle)
750 :
751 5220 : END SUBROUTINE hr_mult_by_delta_1d
752 :
753 : END MODULE qs_dcdr_ao
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