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_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(pw_r3d_rs_type), POINTER :: weights
130 : TYPE(qs_rho_type), POINTER :: perturbed_density, rho
131 : TYPE(section_vals_type), POINTER :: input, xc_section
132 : TYPE(xc_derivative_set_type) :: deriv_set
133 : TYPE(xc_rho_set_type) :: rho_set
134 :
135 : ! Build the perturbed density matrix correction depending on the overlap derivative
136 : ! P1 = C0 C1 + C1 C0
137 : ! - C0_(mu j) S1_(jk) C0_(k nu)
138 : ! This routine is adapted from apply_op_2_dft. There, build_dm_response builds
139 : ! C0 * dCR + dCR * C0.
140 : ! build_dm_response is computing $-1 * (C^0 C^1 + C^1 C^0)$ and later on in the
141 : ! integration the factor 2 is applied to account for the occupancy.
142 : ! The sign is negative because the kernel is on the RHS of the Sternheimer equation.
143 : !
144 : ! The correction factor in this routine needs to have
145 : ! the opposite sign mathematically as (C0 C1 + C1 C0)
146 : ! so the same sign in the code because of the $-1$ in dCR
147 : ! so the opposite sign in the code because we are on the LHS of the Sternheimer equation.
148 : !
149 : ! This term must not go into the kernel applied by the linear response solver, because
150 : ! for the (P)CG algorithm, all constant terms have to be on one side of the equations
151 : ! and all solution dependent terms must be on the other side.
152 :
153 252 : CALL timeset(routineN, handle)
154 :
155 252 : NULLIFY (auxbas_pw_pool, pw_env, rho1_r, rho1_g_pw, &
156 252 : v_xc, poisson_env, input, rho, rho1_g, v_xc_tau)
157 :
158 252 : CALL cp_fm_create(rho_ao_fm, dcdr_env%aoao_fm_struct)
159 252 : CALL cp_fm_create(rho_ao_s1, dcdr_env%aoao_fm_struct)
160 252 : CALL cp_fm_create(rho_ao_s1_rho_ao, dcdr_env%aoao_fm_struct)
161 252 : CALL cp_fm_create(s1_ao, dcdr_env%aoao_fm_struct)
162 :
163 252 : IF (PRESENT(overlap1)) THEN
164 0 : CALL copy_dbcsr_to_fm(overlap1%matrix, s1_ao)
165 : ELSE
166 252 : CALL copy_dbcsr_to_fm(dcdr_env%matrix_s1(dcdr_env%beta + 1)%matrix, s1_ao)
167 : END IF
168 :
169 576 : DO ispin = 1, dcdr_env%nspins
170 324 : CALL dbcsr_set(dcdr_env%perturbed_dm_correction(ispin)%matrix, 0._dp)
171 324 : CALL dbcsr_set(dcdr_env%matrix_apply_op_constant(ispin)%matrix, 0.0_dp)
172 :
173 : CALL parallel_gemm('N', 'T', dcdr_env%nao, dcdr_env%nao, dcdr_env%nmo(ispin), &
174 : 1.0_dp, dcdr_env%mo_coeff(ispin), dcdr_env%mo_coeff(ispin), &
175 324 : 0.0_dp, rho_ao_fm)
176 :
177 : CALL parallel_gemm('N', 'N', dcdr_env%nao, dcdr_env%nao, dcdr_env%nao, &
178 : 1.0_dp, rho_ao_fm, s1_ao, &
179 324 : 0.0_dp, rho_ao_s1)
180 :
181 : CALL parallel_gemm('N', 'N', dcdr_env%nao, dcdr_env%nao, dcdr_env%nao, &
182 : -1._dp, rho_ao_s1, rho_ao_fm, & ! this is the sign mentioned above.
183 324 : 0.0_dp, rho_ao_s1_rho_ao)
184 :
185 576 : CALL copy_fm_to_dbcsr(rho_ao_s1_rho_ao, dcdr_env%perturbed_dm_correction(ispin)%matrix)
186 : END DO
187 :
188 252 : CALL cp_fm_release(rho_ao_fm)
189 252 : CALL cp_fm_release(rho_ao_s1)
190 252 : CALL cp_fm_release(rho_ao_s1_rho_ao)
191 252 : CALL cp_fm_release(s1_ao)
192 : ! Done building the density matrix correction
193 :
194 : ! Build the density struct from the environment
195 252 : NULLIFY (perturbed_density)
196 252 : ALLOCATE (perturbed_density)
197 252 : CALL qs_rho_create(perturbed_density)
198 252 : CALL qs_rho_rebuild(perturbed_density, qs_env=qs_env)
199 :
200 : ! ... set the density matrix to be the perturbed density matrix
201 252 : CALL qs_rho_get(perturbed_density, rho_ao=rho1_ao)
202 576 : DO ispin = 1, dcdr_env%nspins
203 576 : CALL dbcsr_copy(rho1_ao(ispin)%matrix, dcdr_env%perturbed_dm_correction(ispin)%matrix)
204 : END DO
205 :
206 : ! ... updates rho_r and rho_g to the rho%rho_ao.
207 : CALL qs_rho_update_rho(rho_struct=perturbed_density, &
208 252 : qs_env=qs_env)
209 :
210 : ! Also update the qs_env%rho
211 252 : CALL get_qs_env(qs_env, rho=rho)
212 252 : CALL qs_rho_update_rho(rho, qs_env=qs_env)
213 252 : CALL qs_rho_get(rho, rho_ao=rho_ao, rho_r=rho_r)
214 :
215 252 : energy_hartree = 0.0_dp
216 :
217 : CALL get_qs_env(qs_env=qs_env, &
218 : pw_env=pw_env, &
219 : xcint_weights=weights, &
220 252 : input=input)
221 :
222 : ! Create the temporary grids
223 : CALL pw_env_get(pw_env, auxbas_pw_pool=auxbas_pw_pool, &
224 252 : poisson_env=poisson_env)
225 :
226 : ! Allocate deriv_set and rho_set
227 252 : xc_section => section_vals_get_subs_vals(input, "DFT%XC")
228 :
229 : CALL xc_prep_2nd_deriv(deriv_set, rho_set, &
230 : rho_r, auxbas_pw_pool, weights, &
231 252 : xc_section=xc_section)
232 :
233 : ! Done with deriv_set and rho_set
234 :
235 1080 : ALLOCATE (v_rspace_new(dcdr_env%nspins))
236 252 : CALL auxbas_pw_pool%create_pw(v_hartree_gspace)
237 252 : CALL auxbas_pw_pool%create_pw(v_hartree_rspace)
238 :
239 : ! Calculate the Hartree potential on the total density
240 252 : CALL auxbas_pw_pool%create_pw(rho1_tot_gspace)
241 :
242 252 : CALL qs_rho_get(perturbed_density, rho_g=rho1_g, rho_r=rho1_r, tau_r=tau1_r)
243 252 : CALL pw_copy(rho1_g(1), rho1_tot_gspace)
244 324 : DO ispin = 2, dcdr_env%nspins
245 324 : CALL pw_axpy(rho1_g(ispin), rho1_tot_gspace)
246 : END DO
247 :
248 : CALL pw_poisson_solve(poisson_env, rho1_tot_gspace, &
249 : energy_hartree, &
250 252 : v_hartree_gspace)
251 252 : CALL pw_transfer(v_hartree_gspace, v_hartree_rspace)
252 :
253 252 : CALL auxbas_pw_pool%give_back_pw(rho1_tot_gspace)
254 :
255 : ! Calculate the second derivative of the exchange-correlation potential
256 : CALL xc_calc_2nd_deriv(v_xc, v_xc_tau, deriv_set, rho_set, &
257 : rho1_r, rho1_g_pw, tau1_r, auxbas_pw_pool, &
258 252 : weights, xc_section, gapw=.FALSE.)
259 :
260 576 : DO ispin = 1, dcdr_env%nspins
261 576 : v_rspace_new(ispin) = v_xc(ispin)
262 : END DO
263 252 : DEALLOCATE (v_xc)
264 :
265 : ! Done calculating the potentials
266 :
267 : !-------------------------------!
268 : ! Add both hartree and xc terms !
269 : !-------------------------------!
270 252 : CALL pw_scale(v_hartree_rspace, v_hartree_rspace%pw_grid%dvol)
271 576 : DO ispin = 1, dcdr_env%nspins
272 576 : CALL pw_scale(v_rspace_new(ispin), v_rspace_new(ispin)%pw_grid%dvol)
273 : END DO
274 :
275 576 : DO ispin = 1, dcdr_env%nspins
276 324 : CALL dbcsr_set(dcdr_env%matrix_apply_op_constant(ispin)%matrix, 0.0_dp)
277 324 : CALL pw_axpy(v_hartree_rspace, v_rspace_new(ispin))
278 324 : IF (dcdr_env%nspins == 1) THEN
279 180 : CALL pw_scale(v_rspace_new(1), 2.0_dp)
280 : END IF
281 :
282 : CALL integrate_v_rspace(v_rspace=v_rspace_new(ispin), &
283 : hmat=dcdr_env%matrix_apply_op_constant(ispin), &
284 : qs_env=qs_env, &
285 576 : calculate_forces=.FALSE.)
286 : END DO
287 :
288 252 : CALL auxbas_pw_pool%give_back_pw(v_hartree_gspace)
289 252 : CALL auxbas_pw_pool%give_back_pw(v_hartree_rspace)
290 576 : DO ispin = 1, dcdr_env%nspins
291 576 : CALL auxbas_pw_pool%give_back_pw(v_rspace_new(ispin))
292 : END DO
293 252 : DEALLOCATE (v_rspace_new)
294 :
295 252 : IF (ASSOCIATED(v_xc_tau)) THEN
296 0 : CALL pw_scale(v_xc_tau(1), 2._dp*v_xc_tau(1)%pw_grid%dvol)
297 : CALL integrate_v_rspace(v_rspace=v_xc_tau(1), &
298 : hmat=dcdr_env%matrix_apply_op_constant(1), &
299 : qs_env=qs_env, &
300 : compute_tau=.TRUE., &
301 0 : calculate_forces=.FALSE.)
302 :
303 0 : CALL auxbas_pw_pool%give_back_pw(v_xc_tau(1))
304 0 : DEALLOCATE (v_xc_tau)
305 : END IF
306 :
307 252 : CALL qs_rho_release(perturbed_density)
308 252 : DEALLOCATE (perturbed_density)
309 252 : CALL xc_rho_set_release(rho_set, auxbas_pw_pool)
310 252 : CALL xc_dset_release(deriv_set)
311 :
312 252 : CALL timestop(handle)
313 :
314 6048 : END SUBROUTINE apply_op_constant_term
315 :
316 : ! **************************************************************************************************
317 : !> \brief Calculate the derivative of the Hartree term due to the core charge density
318 : !> \param qs_env ...
319 : !> \param dcdr_env ...
320 : !> \author Edward Ditler
321 : ! **************************************************************************************************
322 72 : SUBROUTINE d_core_charge_density_dR(qs_env, dcdr_env)
323 : ! drho_core contribution
324 : ! sum over all directions
325 : ! output in ao x ao
326 : TYPE(qs_environment_type), POINTER :: qs_env
327 : TYPE(dcdr_env_type) :: dcdr_env
328 :
329 : CHARACTER(len=*), PARAMETER :: routineN = 'd_core_charge_density_dR'
330 :
331 : INTEGER :: beta, handle
332 : TYPE(cp_logger_type), POINTER :: logger
333 : TYPE(dft_control_type), POINTER :: dft_control
334 : TYPE(pw_c1d_gs_type) :: drho_g, v_hartree_gspace
335 : TYPE(pw_env_type), POINTER :: pw_env
336 : TYPE(pw_poisson_type), POINTER :: poisson_env
337 72 : TYPE(pw_pool_p_type), DIMENSION(:), POINTER :: pw_pools
338 : TYPE(pw_pool_type), POINTER :: auxbas_pw_pool
339 : TYPE(pw_r3d_rs_type) :: v_hartree_rspace
340 : TYPE(qs_rho_type), POINTER :: rho
341 :
342 72 : CALL timeset(routineN, handle)
343 :
344 72 : logger => cp_get_default_logger()
345 :
346 72 : NULLIFY (pw_env, auxbas_pw_pool, pw_pools, poisson_env, dft_control, &
347 72 : rho)
348 :
349 : CALL get_qs_env(qs_env=qs_env, pw_env=pw_env, rho=rho, &
350 72 : dft_control=dft_control)
351 :
352 : CALL pw_env_get(pw_env, auxbas_pw_pool=auxbas_pw_pool, poisson_env=poisson_env, &
353 72 : pw_pools=pw_pools)
354 :
355 : ! Create the Hartree potential grids in real and reciprocal space.
356 72 : CALL auxbas_pw_pool%create_pw(v_hartree_gspace)
357 72 : CALL auxbas_pw_pool%create_pw(v_hartree_rspace)
358 : ! Create the grid for the derivative of the core potential
359 72 : CALL auxbas_pw_pool%create_pw(drho_g)
360 :
361 288 : DO beta = 1, 3
362 216 : CALL pw_zero(v_hartree_gspace)
363 216 : CALL pw_zero(v_hartree_rspace)
364 216 : CALL pw_zero(drho_g)
365 :
366 : ! Calculate the Hartree potential on the perturbed density and Poisson solve it
367 : CALL calculate_drho_core(drho_core=drho_g, qs_env=qs_env, &
368 216 : beta=beta, lambda=dcdr_env%lambda)
369 : CALL pw_poisson_solve(poisson_env, drho_g, &
370 216 : vhartree=v_hartree_gspace)
371 216 : CALL pw_transfer(v_hartree_gspace, v_hartree_rspace)
372 216 : CALL pw_scale(v_hartree_rspace, v_hartree_rspace%pw_grid%dvol)
373 :
374 : ! Calculate the integrals
375 : CALL integrate_v_rspace(v_rspace=v_hartree_rspace, &
376 : hmat=dcdr_env%matrix_core_charge_1(beta), &
377 : qs_env=qs_env, &
378 288 : calculate_forces=.FALSE.)
379 : END DO
380 :
381 72 : CALL auxbas_pw_pool%give_back_pw(drho_g)
382 72 : CALL auxbas_pw_pool%give_back_pw(v_hartree_rspace)
383 72 : CALL auxbas_pw_pool%give_back_pw(v_hartree_gspace)
384 :
385 72 : CALL timestop(handle)
386 72 : END SUBROUTINE d_core_charge_density_dR
387 :
388 : ! **************************************************************************************************
389 : !> \brief Core Hamiltonian contributions to the operator (the pseudopotentials)
390 : !> \param qs_env ...
391 : !> \param dcdr_env ..
392 : !> \author Edward Ditler
393 : ! **************************************************************************************************
394 72 : SUBROUTINE core_dR(qs_env, dcdr_env)
395 : TYPE(qs_environment_type), POINTER :: qs_env
396 : TYPE(dcdr_env_type) :: dcdr_env
397 :
398 : CHARACTER(LEN=*), PARAMETER :: routineN = 'core_dR'
399 :
400 : CHARACTER(LEN=default_string_length) :: my_basis_type
401 : INTEGER :: handle, nder
402 : LOGICAL :: calculate_forces
403 72 : TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: rho_ao
404 72 : TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: matrix_h, matrix_p_pass
405 : TYPE(qs_ks_env_type), POINTER :: ks_env
406 : TYPE(qs_rho_type), POINTER :: rho
407 :
408 72 : CALL timeset(routineN, handle)
409 :
410 72 : CALL get_qs_env(qs_env=qs_env, ks_env=ks_env)
411 72 : CALL get_ks_env(ks_env=ks_env, rho=rho)
412 72 : CALL qs_rho_get(rho, rho_ao=rho_ao)
413 :
414 72 : nder = 1
415 72 : calculate_forces = .FALSE.
416 :
417 : my_basis_type = "ORB"
418 :
419 72 : NULLIFY (matrix_h)
420 72 : matrix_p_pass(1:1, 1:1) => rho_ao(1:1)
421 : CALL core_matrices(qs_env, matrix_h, matrix_p_pass, calculate_forces, nder, &
422 72 : dcdr_env=dcdr_env)
423 :
424 72 : CALL timestop(handle)
425 :
426 72 : END SUBROUTINE core_dR
427 :
428 : ! **************************************************************************************************
429 : !> \brief The derivatives of the basis functions going into the HXC potential wrt nuclear positions
430 : !> \param qs_env ...
431 : !> \param dcdr_env ...
432 : !> \author Edward Ditler
433 : ! **************************************************************************************************
434 72 : SUBROUTINE d_vhxc_dR(qs_env, dcdr_env)
435 : TYPE(qs_environment_type), POINTER :: qs_env
436 : TYPE(dcdr_env_type) :: dcdr_env
437 :
438 : CHARACTER(len=*), PARAMETER :: routineN = 'd_vhxc_dR'
439 :
440 : INTEGER :: handle, idir, ispin
441 72 : TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: rho_ao
442 : TYPE(pw_c1d_gs_type) :: drho_g_total, v_hartree_gspace
443 72 : TYPE(pw_c1d_gs_type), DIMENSION(:), POINTER :: drho_g
444 : TYPE(pw_env_type), POINTER :: pw_env
445 : TYPE(pw_poisson_type), POINTER :: poisson_env
446 72 : TYPE(pw_pool_p_type), DIMENSION(:), POINTER :: pw_pools
447 : TYPE(pw_pool_type), POINTER :: auxbas_pw_pool
448 : TYPE(pw_r3d_rs_type) :: drho_r_total, v_hartree_rspace
449 144 : TYPE(pw_r3d_rs_type), DIMENSION(:), POINTER :: drho_r, dtau_r, rho_r, v_xc, v_xc_tau
450 : TYPE(pw_r3d_rs_type), POINTER :: weights
451 : TYPE(qs_rho_type), POINTER :: rho
452 : TYPE(section_vals_type), POINTER :: input, xc_section
453 : TYPE(xc_derivative_set_type) :: my_deriv_set
454 : TYPE(xc_rho_set_type) :: my_rho_set
455 :
456 72 : CALL timeset(routineN, handle)
457 :
458 : CALL get_qs_env(qs_env=qs_env, &
459 : pw_env=pw_env, &
460 : input=input, &
461 : xcint_weights=weights, &
462 72 : rho=rho)
463 72 : CALL qs_rho_get(rho, rho_ao=rho_ao, rho_r=rho_r)
464 :
465 72 : xc_section => section_vals_get_subs_vals(input, "DFT%XC")
466 :
467 : ! get the tmp grids
468 300 : ALLOCATE (drho_r(dcdr_env%nspins))
469 300 : ALLOCATE (drho_g(dcdr_env%nspins))
470 :
471 : CALL pw_env_get(pw_env, auxbas_pw_pool=auxbas_pw_pool, &
472 72 : pw_pools=pw_pools, poisson_env=poisson_env)
473 72 : CALL auxbas_pw_pool%create_pw(v_hartree_gspace)
474 72 : CALL auxbas_pw_pool%create_pw(v_hartree_rspace)
475 :
476 156 : DO ispin = 1, dcdr_env%nspins
477 84 : CALL auxbas_pw_pool%create_pw(drho_r(ispin))
478 156 : CALL auxbas_pw_pool%create_pw(drho_g(ispin))
479 : END DO
480 72 : CALL auxbas_pw_pool%create_pw(drho_g_total)
481 72 : CALL auxbas_pw_pool%create_pw(drho_r_total)
482 :
483 288 : DO idir = 1, 3
484 216 : CALL pw_zero(v_hartree_gspace)
485 216 : CALL pw_zero(v_hartree_rspace)
486 216 : CALL pw_zero(drho_g_total)
487 216 : CALL pw_zero(drho_r_total)
488 :
489 468 : DO ispin = 1, dcdr_env%nspins
490 252 : CALL pw_zero(drho_r(ispin))
491 252 : CALL pw_zero(drho_g(ispin))
492 :
493 : ! Get the density
494 : CALL calculate_drho_elec_dR(matrix_p=rho_ao(ispin)%matrix, &
495 : drho=drho_r(ispin), &
496 : drho_gspace=drho_g(ispin), &
497 : qs_env=qs_env, &
498 252 : beta=idir, lambda=dcdr_env%lambda)
499 :
500 252 : CALL pw_axpy(drho_g(ispin), drho_g_total)
501 468 : CALL pw_axpy(drho_r(ispin), drho_r_total)
502 : END DO
503 : ! Get the Hartree potential corresponding to the perturbed density
504 : CALL pw_poisson_solve(poisson_env, drho_g_total, &
505 216 : vhartree=v_hartree_gspace)
506 216 : CALL pw_transfer(v_hartree_gspace, v_hartree_rspace)
507 :
508 : ! Get the XC potential corresponding to the perturbed density
509 : CALL xc_prep_2nd_deriv(my_deriv_set, my_rho_set, &
510 : rho_r, auxbas_pw_pool, weights, &
511 216 : xc_section=xc_section)
512 :
513 216 : NULLIFY (dtau_r)
514 : CALL xc_calc_2nd_deriv(v_xc, v_xc_tau, my_deriv_set, my_rho_set, &
515 : drho_r, drho_g, dtau_r, auxbas_pw_pool, &
516 216 : weights, xc_section, gapw=.FALSE.)
517 216 : IF (ASSOCIATED(v_xc_tau)) CPABORT("Meta functionals are not supported!")
518 :
519 216 : CALL xc_dset_release(my_deriv_set)
520 216 : CALL xc_rho_set_release(my_rho_set)
521 :
522 : !-------------------------------!
523 : ! Add both hartree and xc terms !
524 : !-------------------------------!
525 468 : DO ispin = 1, dcdr_env%nspins
526 : ! Can the dvol be different?
527 252 : CALL pw_scale(v_xc(ispin), v_xc(ispin)%pw_grid%dvol)
528 252 : CALL pw_axpy(v_hartree_rspace, v_xc(ispin), v_hartree_rspace%pw_grid%dvol)
529 :
530 : CALL integrate_v_rspace(v_rspace=v_xc(ispin), &
531 : hmat=dcdr_env%matrix_d_vhxc_dR(idir, ispin), &
532 : qs_env=qs_env, &
533 252 : calculate_forces=.FALSE.)
534 :
535 : ! v_xc gets allocated again in xc_calc_2nd_deriv
536 468 : CALL auxbas_pw_pool%give_back_pw(v_xc(ispin))
537 : END DO ! ispin
538 288 : DEALLOCATE (v_xc)
539 : END DO ! idir
540 :
541 72 : CALL auxbas_pw_pool%give_back_pw(v_hartree_gspace)
542 72 : CALL auxbas_pw_pool%give_back_pw(v_hartree_rspace)
543 72 : CALL auxbas_pw_pool%give_back_pw(drho_g_total)
544 72 : CALL auxbas_pw_pool%give_back_pw(drho_r_total)
545 :
546 156 : DO ispin = 1, dcdr_env%nspins
547 84 : CALL auxbas_pw_pool%give_back_pw(drho_g(ispin))
548 156 : CALL auxbas_pw_pool%give_back_pw(drho_r(ispin))
549 : END DO
550 :
551 72 : DEALLOCATE (drho_g)
552 72 : DEALLOCATE (drho_r)
553 :
554 72 : CALL timestop(handle)
555 :
556 1584 : END SUBROUTINE d_vhxc_dR
557 :
558 : ! **************************************************************************************************
559 : !> \brief The derivatives of the basis functions over which the HXC potential is integrated,
560 : !> so < da/dR | Vhxc | b >
561 : !> \param qs_env ...
562 : !> \param dcdr_env ...
563 : !> \author Edward Ditler
564 : ! **************************************************************************************************
565 72 : SUBROUTINE vhxc_R_perturbed_basis_functions(qs_env, dcdr_env)
566 : TYPE(qs_environment_type), POINTER :: qs_env
567 : TYPE(dcdr_env_type) :: dcdr_env
568 :
569 : CHARACTER(LEN=*), PARAMETER :: routineN = 'vhxc_R_perturbed_basis_functions'
570 :
571 : INTEGER :: handle, ispin
572 72 : TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_vhxc_dbasis
573 72 : TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: matrix_p
574 : TYPE(pw_env_type), POINTER :: pw_env
575 : TYPE(pw_pool_type), POINTER :: auxbas_pw_pool
576 72 : TYPE(pw_r3d_rs_type), DIMENSION(:), POINTER :: v_hxc_r, v_tau_rspace
577 : TYPE(pw_r3d_rs_type), POINTER :: v_hartree_r
578 : TYPE(qs_energy_type), POINTER :: energy
579 : TYPE(qs_ks_env_type), POINTER :: ks_env
580 : TYPE(qs_rho_type), POINTER :: rho_struct
581 : TYPE(section_vals_type), POINTER :: input, xc_section
582 :
583 72 : CALL timeset(routineN, handle)
584 :
585 72 : NULLIFY (rho_struct, energy, input, ks_env, pw_env, matrix_p)
586 : CALL get_qs_env(qs_env, &
587 : rho=rho_struct, &
588 : energy=energy, &
589 : input=input, &
590 : ks_env=ks_env, &
591 : pw_env=pw_env, &
592 72 : v_hartree_rspace=v_hartree_r)
593 72 : CALL qs_rho_get(rho_struct, rho_ao_kp=matrix_p)
594 72 : xc_section => section_vals_get_subs_vals(input, "DFT%XC")
595 :
596 72 : NULLIFY (auxbas_pw_pool)
597 72 : CALL pw_env_get(pw_env, auxbas_pw_pool=auxbas_pw_pool)
598 :
599 : ! *** calculate the xc potential on the pw density ***
600 : ! *** associates v_hxc_r if the xc potential needs to be computed.
601 : ! If we do wavefunction fitting, we need the vxc_potential in the auxiliary basis set
602 72 : NULLIFY (v_hxc_r, v_tau_rspace)
603 : CALL qs_vxc_create(ks_env=ks_env, rho_struct=rho_struct, xc_section=xc_section, &
604 72 : vxc_rho=v_hxc_r, vxc_tau=v_tau_rspace, exc=energy%exc)
605 :
606 156 : DO ispin = 1, dcdr_env%nspins
607 84 : CALL pw_scale(v_hxc_r(ispin), v_hxc_r(ispin)%pw_grid%dvol)
608 :
609 : ! sum up potentials and integrate
610 84 : CALL pw_axpy(v_hartree_r, v_hxc_r(ispin), 1._dp)
611 :
612 84 : matrix_vhxc_dbasis => dcdr_env%matrix_vhxc_perturbed_basis(ispin, :)
613 : CALL integrate_v_dbasis(v_rspace=v_hxc_r(ispin), &
614 : matrix_p=matrix_p(ispin, 1)%matrix, &
615 : matrix_vhxc_dbasis=matrix_vhxc_dbasis, &
616 : qs_env=qs_env, &
617 84 : lambda=dcdr_env%lambda)
618 :
619 156 : CALL auxbas_pw_pool%give_back_pw(v_hxc_r(ispin))
620 : END DO
621 :
622 72 : DEALLOCATE (v_hxc_r)
623 :
624 72 : CALL timestop(handle)
625 72 : END SUBROUTINE vhxc_R_perturbed_basis_functions
626 :
627 : ! **************************************************************************************************
628 : !> \brief Enforce that one of the basis functions in < a | O | b > is centered on atom lambda.
629 : !> \param matrix ...
630 : !> \param qs_kind_set ...
631 : !> \param basis_type ...
632 : !> \param sab_nl ...
633 : !> \param lambda Atom index
634 : !> \param direction_Or True: < a | O | b==lambda >, False: < a==lambda | O | b >
635 : ! **************************************************************************************************
636 2610 : SUBROUTINE hr_mult_by_delta_1d(matrix, qs_kind_set, basis_type, sab_nl, lambda, direction_Or)
637 :
638 : TYPE(dbcsr_type), POINTER :: matrix
639 : TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
640 : CHARACTER(LEN=*), INTENT(IN) :: basis_type
641 : TYPE(neighbor_list_set_p_type), DIMENSION(:), &
642 : POINTER :: sab_nl
643 : INTEGER, INTENT(IN) :: lambda
644 : LOGICAL, INTENT(IN) :: direction_Or
645 :
646 : CHARACTER(len=*), PARAMETER :: routineN = 'hr_mult_by_delta_1d'
647 :
648 : INTEGER :: handle, iatom, icol, ikind, irow, jatom, &
649 : jkind, ldsab, mepos, nkind, nseta, &
650 : nsetb, nthread
651 : INTEGER, DIMENSION(3) :: cell
652 2610 : INTEGER, DIMENSION(:), POINTER :: la_max, la_min, lb_max, lb_min, npgfa, &
653 2610 : npgfb, nsgfa, nsgfb
654 2610 : INTEGER, DIMENSION(:, :), POINTER :: first_sgfa, first_sgfb
655 : LOGICAL :: do_symmetric, found
656 : REAL(KIND=dp), DIMENSION(3) :: rab
657 2610 : REAL(KIND=dp), DIMENSION(:), POINTER :: set_radius_a, set_radius_b
658 2610 : REAL(KIND=dp), DIMENSION(:, :), POINTER :: k_block, rpgfa, rpgfb, scon_a, scon_b, &
659 2610 : zeta, zetb
660 2610 : TYPE(gto_basis_set_p_type), DIMENSION(:), POINTER :: basis_set_list
661 : TYPE(gto_basis_set_type), POINTER :: basis_set_a, basis_set_b
662 : TYPE(neighbor_list_iterator_p_type), &
663 2610 : DIMENSION(:), POINTER :: nl_iterator
664 :
665 2610 : CALL timeset(routineN, handle)
666 :
667 2610 : nkind = SIZE(qs_kind_set)
668 :
669 : ! check for symmetry
670 2610 : CPASSERT(SIZE(sab_nl) > 0)
671 2610 : CALL get_neighbor_list_set_p(neighbor_list_sets=sab_nl, symmetric=do_symmetric)
672 :
673 : ! prepare basis set
674 13050 : ALLOCATE (basis_set_list(nkind))
675 2610 : CALL basis_set_list_setup(basis_set_list, basis_type, qs_kind_set)
676 :
677 : ! *** Allocate work storage ***
678 2610 : ldsab = get_memory_usage(qs_kind_set, basis_type)
679 :
680 : nthread = 1
681 2610 : !$ nthread = omp_get_max_threads()
682 : ! Iterate of neighbor list
683 2610 : CALL neighbor_list_iterator_create(nl_iterator, sab_nl, nthread=nthread)
684 :
685 : !$OMP PARALLEL DEFAULT(NONE) &
686 : !$OMP SHARED (nthread,ldsab,nl_iterator, do_symmetric) &
687 : !$OMP SHARED (ncoset,matrix,basis_set_list) &
688 : !$OMP SHARED (direction_or, lambda) &
689 : !$OMP PRIVATE (k_block,mepos,ikind,jkind,iatom,jatom,rab,cell) &
690 : !$OMP PRIVATE (basis_set_a,basis_set_b) &
691 : !$OMP PRIVATE (first_sgfa, la_max, la_min, npgfa, nsgfa, nseta, rpgfa, set_radius_a) &
692 : !$OMP PRIVATE (zeta, first_sgfb, lb_max, lb_min, npgfb, nsetb, rpgfb, set_radius_b, nsgfb) &
693 2610 : !$OMP PRIVATE (zetb, scon_a, scon_b, irow, icol, found)
694 :
695 : mepos = 0
696 : !$ mepos = omp_get_thread_num()
697 :
698 : DO WHILE (neighbor_list_iterate(nl_iterator, mepos=mepos) == 0)
699 : CALL get_iterator_info(nl_iterator, mepos=mepos, ikind=ikind, jkind=jkind, &
700 : iatom=iatom, jatom=jatom, r=rab, cell=cell)
701 : basis_set_a => basis_set_list(ikind)%gto_basis_set
702 : IF (.NOT. ASSOCIATED(basis_set_a)) CYCLE
703 : basis_set_b => basis_set_list(jkind)%gto_basis_set
704 : IF (.NOT. ASSOCIATED(basis_set_b)) CYCLE
705 : ! basis ikind
706 : first_sgfa => basis_set_a%first_sgf
707 : la_max => basis_set_a%lmax
708 : la_min => basis_set_a%lmin
709 : npgfa => basis_set_a%npgf
710 : nseta = basis_set_a%nset
711 : nsgfa => basis_set_a%nsgf_set
712 : rpgfa => basis_set_a%pgf_radius
713 : set_radius_a => basis_set_a%set_radius
714 : scon_a => basis_set_a%scon
715 : zeta => basis_set_a%zet
716 : ! basis jkind
717 : first_sgfb => basis_set_b%first_sgf
718 : lb_max => basis_set_b%lmax
719 : lb_min => basis_set_b%lmin
720 : npgfb => basis_set_b%npgf
721 : nsetb = basis_set_b%nset
722 : nsgfb => basis_set_b%nsgf_set
723 : rpgfb => basis_set_b%pgf_radius
724 : set_radius_b => basis_set_b%set_radius
725 : scon_b => basis_set_b%scon
726 : zetb => basis_set_b%zet
727 :
728 : IF (do_symmetric) THEN
729 : IF (iatom <= jatom) THEN
730 : irow = iatom
731 : icol = jatom
732 : ELSE
733 : irow = jatom
734 : icol = iatom
735 : END IF
736 : ELSE
737 : irow = iatom
738 : icol = jatom
739 : END IF
740 :
741 : NULLIFY (k_block)
742 : CALL dbcsr_get_block_p(matrix, irow, icol, k_block, found)
743 : CPASSERT(found)
744 :
745 : IF (direction_Or) THEN
746 : IF (jatom /= lambda) k_block(:, :) = 0._dp
747 : ELSE IF (.NOT. direction_Or) THEN
748 : IF (iatom /= lambda) k_block(:, :) = 0._dp
749 : END IF
750 : END DO
751 : !$OMP END PARALLEL
752 2610 : CALL neighbor_list_iterator_release(nl_iterator)
753 :
754 : ! Release work storage
755 2610 : DEALLOCATE (basis_set_list)
756 :
757 2610 : CALL timestop(handle)
758 :
759 5220 : END SUBROUTINE hr_mult_by_delta_1d
760 :
761 : END MODULE qs_dcdr_ao
|
