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qs_dcdr.F
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1 !--------------------------------------------------------------------------------------------------!
2 ! CP2K: A general program to perform molecular dynamics simulations !
3 ! Copyright 2000-2024 CP2K developers group <https://cp2k.org> !
4 ! !
5 ! SPDX-License-Identifier: GPL-2.0-or-later !
6 !--------------------------------------------------------------------------------------------------!
7 
8 ! **************************************************************************************************
9 !> \brief Calculate the derivatives of the MO coefficients wrt nuclear coordinates
10 !> \author Sandra Luber, Edward Ditler
11 ! **************************************************************************************************
12 
13 MODULE qs_dcdr
14 
15  USE atomic_kind_types, ONLY: get_atomic_kind
16  USE cell_types, ONLY: cell_type,&
17  pbc
18  USE cp_array_utils, ONLY: cp_2d_r_p_type
19  USE cp_dbcsr_operations, ONLY: cp_dbcsr_sm_fm_multiply,&
20  dbcsr_allocate_matrix_set,&
21  dbcsr_deallocate_matrix_set
22  USE cp_fm_basic_linalg, ONLY: cp_fm_scale,&
23  cp_fm_scale_and_add,&
24  cp_fm_trace
25  USE cp_fm_types, ONLY: cp_fm_create,&
26  cp_fm_get_diag,&
27  cp_fm_release,&
28  cp_fm_set_all,&
29  cp_fm_to_fm,&
30  cp_fm_type
31  USE cp_log_handling, ONLY: cp_get_default_logger,&
32  cp_logger_type
33  USE cp_output_handling, ONLY: cp_print_key_finished_output,&
34  cp_print_key_unit_nr
35  USE dbcsr_api, ONLY: dbcsr_add,&
36  dbcsr_copy,&
37  dbcsr_desymmetrize,&
38  dbcsr_p_type,&
39  dbcsr_set
40  USE input_section_types, ONLY: section_vals_get_subs_vals,&
41  section_vals_type
42  USE kinds, ONLY: dp
43  USE molecule_types, ONLY: molecule_of_atom,&
44  molecule_type
45  USE parallel_gemm_api, ONLY: parallel_gemm
46  USE particle_types, ONLY: particle_type
47  USE qs_dcdr_ao, ONLY: apply_op_constant_term,&
48  core_dr,&
49  d_core_charge_density_dr,&
50  d_vhxc_dr,&
51  hr_mult_by_delta_1d,&
52  vhxc_r_perturbed_basis_functions
53  USE qs_dcdr_utils, ONLY: dcdr_read_restart,&
54  dcdr_write_restart,&
55  multiply_localization,&
56  shift_wannier_into_cell
57  USE qs_environment_types, ONLY: get_qs_env,&
58  qs_environment_type
59  USE qs_kind_types, ONLY: get_qs_kind,&
60  qs_kind_type
61  USE qs_linres_methods, ONLY: linres_solver
62  USE qs_linres_types, ONLY: dcdr_env_type,&
63  linres_control_type
64  USE qs_mo_types, ONLY: get_mo_set,&
65  mo_set_type
66  USE qs_moments, ONLY: build_local_moment_matrix,&
67  dipole_deriv_ao
68  USE qs_neighbor_list_types, ONLY: neighbor_list_set_p_type
69  USE qs_p_env_types, ONLY: qs_p_env_type
70 #include "./base/base_uses.f90"
71 
72  IMPLICIT NONE
73 
74  PRIVATE
75  PUBLIC :: prepare_per_atom, dcdr_response_dr, dcdr_build_op_dr, apt_dr, apt_dr_localization
76 
77  CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'qs_dcdr'
78 
79 CONTAINS
80 
81 ! **************************************************************************************************
82 !> \brief Prepare the environment for a choice of lambda
83 !> \param dcdr_env ...
84 !> \param qs_env ...
85 !> \author Edward Ditler
86 ! **************************************************************************************************
87  SUBROUTINE prepare_per_atom(dcdr_env, qs_env)
88  TYPE(dcdr_env_type) :: dcdr_env
89  TYPE(qs_environment_type), POINTER :: qs_env
90 
91  CHARACTER(LEN=*), PARAMETER :: routinen = 'prepare_per_atom'
92 
93  INTEGER :: handle, i, ispin, j, natom
94  TYPE(neighbor_list_set_p_type), DIMENSION(:), &
95  POINTER :: sab_all
96  TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
97  TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
98 
99  CALL timeset(routinen, handle)
100 
101  NULLIFY (sab_all, qs_kind_set, particle_set)
102  CALL get_qs_env(qs_env=qs_env, &
103  sab_all=sab_all, &
104  qs_kind_set=qs_kind_set, &
105  particle_set=particle_set)
106 
107  natom = SIZE(particle_set)
108  IF (dcdr_env%distributed_origin) dcdr_env%ref_point(:) = particle_set(dcdr_env%lambda)%r(:)
109 
110  dcdr_env%delta_basis_function = 0._dp
111  dcdr_env%delta_basis_function(:, dcdr_env%lambda) = 1._dp
112 
113  ! S matrix
114  ! S1 = - < da/dr | b > * delta_a - < a | db/dr > * delta_b
115 
116  ! matrix_s(2:4) are anti-symmetric matrices and contain derivatives wrt. to < a |
117  ! = < da/dR | b > = - < da/dr | b > = < a | db/dr >
118  ! matrix_s1(2:4) = d/dR < a | b >
119  ! and it's built as
120  ! = - matrix_s * delta_b + matrix_s * delta_a
121  ! = - < da/dR | b > * delta_b + < da/dR | b > * delta_a
122  ! = + < da/dr | b > * delta_b - < da/dr | b > * delta_a
123  ! = - < a | db/dr > * delta_b - < da/dr | b > * delta_a
124 
125  DO i = 1, 3
126  ! S matrix
127  CALL dbcsr_set(dcdr_env%matrix_nosym_temp(i)%matrix, 0._dp)
128  CALL dbcsr_desymmetrize(dcdr_env%matrix_s(1 + i)%matrix, dcdr_env%matrix_s1(1 + i)%matrix)
129  CALL dbcsr_desymmetrize(dcdr_env%matrix_s(1 + i)%matrix, dcdr_env%matrix_nosym_temp(i)%matrix)
130 
131  CALL hr_mult_by_delta_1d(dcdr_env%matrix_s1(1 + i)%matrix, qs_kind_set, "ORB", &
132  sab_all, dcdr_env%lambda, direction_or=.true.)
133  CALL hr_mult_by_delta_1d(dcdr_env%matrix_nosym_temp(i)%matrix, qs_kind_set, "ORB", &
134  sab_all, dcdr_env%lambda, direction_or=.false.)
135 
136  CALL dbcsr_add(dcdr_env%matrix_s1(1 + i)%matrix, dcdr_env%matrix_nosym_temp(i)%matrix, -1._dp, +1._dp)
137  CALL dbcsr_set(dcdr_env%matrix_nosym_temp(i)%matrix, 0._dp)
138 
139  ! T matrix
140  CALL dbcsr_set(dcdr_env%matrix_nosym_temp(i)%matrix, 0._dp)
141  CALL dbcsr_desymmetrize(dcdr_env%matrix_t(1 + i)%matrix, dcdr_env%matrix_t1(1 + i)%matrix)
142  CALL dbcsr_desymmetrize(dcdr_env%matrix_t(1 + i)%matrix, dcdr_env%matrix_nosym_temp(i)%matrix)
143 
144  CALL hr_mult_by_delta_1d(dcdr_env%matrix_t1(1 + i)%matrix, qs_kind_set, "ORB", &
145  sab_all, dcdr_env%lambda, direction_or=.true.)
146  CALL hr_mult_by_delta_1d(dcdr_env%matrix_nosym_temp(i)%matrix, qs_kind_set, "ORB", &
147  sab_all, dcdr_env%lambda, direction_or=.false.)
148 
149  CALL dbcsr_add(dcdr_env%matrix_t1(1 + i)%matrix, dcdr_env%matrix_nosym_temp(i)%matrix, -1._dp, +1._dp)
150  CALL dbcsr_set(dcdr_env%matrix_nosym_temp(i)%matrix, 0._dp)
151  END DO
152 
153  ! Operator:
154  DO ispin = 1, dcdr_env%nspins
155  DO i = 1, 3
156  CALL dbcsr_set(dcdr_env%matrix_ppnl_1(i)%matrix, 0.0_dp)
157  CALL dbcsr_set(dcdr_env%matrix_hc(i)%matrix, 0.0_dp)
158  CALL dbcsr_set(dcdr_env%matrix_vhxc_perturbed_basis(ispin, i)%matrix, 0.0_dp)
159  CALL dbcsr_set(dcdr_env%matrix_vhxc_perturbed_basis(ispin, i + 3)%matrix, 0.0_dp)
160  CALL dbcsr_set(dcdr_env%matrix_d_vhxc_dR(i, ispin)%matrix, 0.0_dp)
161  CALL dbcsr_set(dcdr_env%matrix_core_charge_1(i)%matrix, 0.0_dp)
162  END DO
163  END DO
164 
165  CALL core_dr(qs_env, dcdr_env) ! dcdr_env%matrix_ppnl_1, hc
166  CALL d_vhxc_dr(qs_env, dcdr_env) ! dcdr_env%matrix_d_vhxc_dR
167  CALL d_core_charge_density_dr(qs_env, dcdr_env) ! dcdr_env%matrix_core_charge_1
168  CALL vhxc_r_perturbed_basis_functions(qs_env, dcdr_env) ! dcdr_env%matrix_vhxc_perturbed_basis
169 
170  ! APT:
171  DO i = 1, 3
172  DO j = 1, 3
173  CALL dbcsr_set(dcdr_env%matrix_difdip(i, j)%matrix, 0._dp)
174  END DO
175  END DO
176 
177  CALL dipole_deriv_ao(qs_env, dcdr_env%matrix_difdip, dcdr_env%delta_basis_function, 1, dcdr_env%ref_point)
178 
179  CALL timestop(handle)
180  END SUBROUTINE prepare_per_atom
181 
182 ! **************************************************************************************************
183 !> \brief Build the operator for the position perturbation
184 !> \param dcdr_env ...
185 !> \param qs_env ...
186 !> \authors SL, ED
187 ! **************************************************************************************************
188  SUBROUTINE dcdr_build_op_dr(dcdr_env, qs_env)
189 
190  TYPE(dcdr_env_type) :: dcdr_env
191  TYPE(qs_environment_type), POINTER :: qs_env
192 
193  CHARACTER(LEN=*), PARAMETER :: routinen = 'dcdr_build_op_dR'
194  REAL(kind=dp), PARAMETER :: one = 1.0_dp, zero = 0.0_dp
195 
196  INTEGER :: handle, ispin, nao, nmo
197  TYPE(cp_fm_type) :: buf
198  TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: opdr_sym
199 
200  CALL timeset(routinen, handle)
201 
202  nao = dcdr_env%nao
203 
204  ! allocate matrix for the sum of the perturbation terms of the operator (dbcsr matrix)
205  NULLIFY (opdr_sym)
206  CALL dbcsr_allocate_matrix_set(opdr_sym, 1)
207  ALLOCATE (opdr_sym(1)%matrix)
208  CALL dbcsr_copy(opdr_sym(1)%matrix, dcdr_env%matrix_s1(1)%matrix) ! symmetric
209  CALL dbcsr_set(opdr_sym(1)%matrix, 0.0_dp)
210 
211  DO ispin = 1, dcdr_env%nspins
212  nmo = dcdr_env%nmo(ispin)
213 
214  CALL apply_op_constant_term(qs_env, dcdr_env) ! dcdr_env%matrix_apply_op_constant
215  ! Hartree and Exchange-Correlation contributions
216  CALL dbcsr_add(opdr_sym(1)%matrix, dcdr_env%matrix_core_charge_1(dcdr_env%beta)%matrix, zero, one)
217  CALL dbcsr_add(opdr_sym(1)%matrix, dcdr_env%matrix_d_vhxc_dR(dcdr_env%beta, ispin)%matrix, one, one)
218  CALL dbcsr_add(opdr_sym(1)%matrix, dcdr_env%matrix_vhxc_perturbed_basis(ispin, dcdr_env%beta)%matrix, one, one)
219 
220  ! Core Hamiltonian contributions
221  CALL dbcsr_add(opdr_sym(1)%matrix, dcdr_env%matrix_hc(dcdr_env%beta)%matrix, one, one)
222  CALL dbcsr_add(opdr_sym(1)%matrix, dcdr_env%matrix_ppnl_1(dcdr_env%beta)%matrix, one, one)
223  CALL dbcsr_add(opdr_sym(1)%matrix, dcdr_env%matrix_apply_op_constant(ispin)%matrix, one, one)
224 
225  CALL dbcsr_desymmetrize(opdr_sym(1)%matrix, dcdr_env%hamiltonian1(1)%matrix)
226  CALL dbcsr_add(dcdr_env%hamiltonian1(1)%matrix, dcdr_env%matrix_t1(dcdr_env%beta + 1)%matrix, one, one)
227 
228  CALL cp_dbcsr_sm_fm_multiply(dcdr_env%hamiltonian1(1)%matrix, dcdr_env%mo_coeff(ispin), &
229  dcdr_env%op_dR(ispin), ncol=nmo)
230 
231  ! The overlap derivative terms for the Sternheimer equation
232  ! buf = mo * (-mo * matrix_ks * mo)
233  CALL cp_fm_create(buf, dcdr_env%likemos_fm_struct(ispin)%struct)
234  CALL parallel_gemm('N', 'N', nao, nmo, nmo, &
235  -1.0_dp, dcdr_env%mo_coeff(ispin), dcdr_env%chc(ispin), &
236  0.0_dp, buf)
237 
238  CALL cp_dbcsr_sm_fm_multiply(dcdr_env%matrix_s1(dcdr_env%beta + 1)%matrix, buf, dcdr_env%op_dR(ispin), &
239  nmo, alpha=1.0_dp, beta=1.0_dp)
240  CALL cp_fm_release(buf)
241 
242  ! SL multiply by -1 for response solver (H-S<H> C + dR_coupled= - (op_dR)
243  CALL cp_fm_scale(-1.0_dp, dcdr_env%op_dR(ispin))
244  END DO
245 
246  CALL dbcsr_deallocate_matrix_set(opdr_sym)
247 
248  CALL timestop(handle)
249  END SUBROUTINE dcdr_build_op_dr
250 
251 ! **************************************************************************************************
252 !> \brief Get the dC/dR by solving the Sternheimer equation, using the op_dR matrix
253 !> \param dcdr_env ...
254 !> \param p_env ...
255 !> \param qs_env ...
256 !> \authors SL, ED
257 ! **************************************************************************************************
258  SUBROUTINE dcdr_response_dr(dcdr_env, p_env, qs_env)
259 
260  TYPE(dcdr_env_type) :: dcdr_env
261  TYPE(qs_p_env_type) :: p_env
262  TYPE(qs_environment_type), POINTER :: qs_env
263 
264  CHARACTER(LEN=*), PARAMETER :: routinen = 'dcdr_response_dR'
265 
266  INTEGER :: handle, ispin, output_unit
267  LOGICAL :: should_stop
268  TYPE(cp_fm_type), ALLOCATABLE, DIMENSION(:) :: h1_psi0, psi0_order, psi1
269  TYPE(cp_fm_type), POINTER :: mo_coeff
270  TYPE(cp_logger_type), POINTER :: logger
271  TYPE(linres_control_type), POINTER :: linres_control
272  TYPE(mo_set_type), DIMENSION(:), POINTER :: mos
273  TYPE(section_vals_type), POINTER :: lr_section
274 
275  CALL timeset(routinen, handle)
276  NULLIFY (linres_control, lr_section, logger)
277 
278  CALL get_qs_env(qs_env=qs_env, &
279  linres_control=linres_control, &
280  mos=mos)
281 
282  logger => cp_get_default_logger()
283  lr_section => section_vals_get_subs_vals(qs_env%input, "PROPERTIES%LINRES")
284 
285  output_unit = cp_print_key_unit_nr(logger, lr_section, "PRINT%PROGRAM_RUN_INFO", &
286  extension=".linresLog")
287  IF (output_unit > 0) THEN
288  WRITE (unit=output_unit, fmt="(T10,A,/)") &
289  "*** Self consistent optimization of the response wavefunction ***"
290  END IF
291 
292  ! allocate the vectors
293  ALLOCATE (psi0_order(dcdr_env%nspins))
294  ALLOCATE (psi1(dcdr_env%nspins))
295  ALLOCATE (h1_psi0(dcdr_env%nspins))
296 
297  DO ispin = 1, dcdr_env%nspins
298  CALL cp_fm_create(psi1(ispin), dcdr_env%likemos_fm_struct(ispin)%struct)
299  CALL cp_fm_create(h1_psi0(ispin), dcdr_env%likemos_fm_struct(ispin)%struct)
300  CALL get_mo_set(mo_set=mos(ispin), mo_coeff=mo_coeff)
301  psi0_order(ispin) = mo_coeff
302  END DO
303 
304  ! Restart
305  IF (linres_control%linres_restart) THEN
306  CALL dcdr_read_restart(qs_env, lr_section, psi1, dcdr_env%lambda, dcdr_env%beta, "dCdR")
307  ELSE
308  DO ispin = 1, dcdr_env%nspins
309  CALL cp_fm_set_all(psi1(ispin), 0.0_dp)
310  END DO
311  END IF
312 
313  IF (output_unit > 0) THEN
314  WRITE (output_unit, "(T10,A,I4,A)") &
315  "Response to the perturbation operator referring to atom ", dcdr_env%lambda, &
316  " displaced in "//achar(dcdr_env%beta + 119)
317  END IF
318  DO ispin = 1, dcdr_env%nspins
319  CALL cp_fm_set_all(dcdr_env%dCR(ispin), 0.0_dp)
320  CALL cp_fm_to_fm(dcdr_env%op_dR(ispin), h1_psi0(ispin))
321  END DO
322 
323  linres_control%lr_triplet = .false. ! we do singlet response
324  linres_control%do_kernel = .true.
325  linres_control%converged = .false.
326 
327  ! Position perturbation to get dCR
328  ! (H0-E0) psi1 = (H1-E1) psi0
329  ! psi1 = the perturbed wavefunction
330  ! h1_psi0 = (H1-E1-S1*\varepsilon)
331  ! psi0_order = the unperturbed wavefunction
332  CALL linres_solver(p_env, qs_env, psi1, h1_psi0, psi0_order, &
333  output_unit, should_stop)
334  DO ispin = 1, dcdr_env%nspins
335  CALL cp_fm_to_fm(psi1(ispin), dcdr_env%dCR(ispin))
336  END DO
337 
338  ! Write the new result to the restart file
339  IF (linres_control%linres_restart) THEN
340  CALL dcdr_write_restart(qs_env, lr_section, psi1, dcdr_env%lambda, dcdr_env%beta, "dCdR")
341  END IF
342 
343  ! clean up
344  DO ispin = 1, dcdr_env%nspins
345  CALL cp_fm_release(psi1(ispin))
346  CALL cp_fm_release(h1_psi0(ispin))
347  END DO
348  DEALLOCATE (psi1, h1_psi0, psi0_order)
349  CALL cp_print_key_finished_output(output_unit, logger, lr_section, &
350  "PRINT%PROGRAM_RUN_INFO")
351 
352  CALL timestop(handle)
353 
354  END SUBROUTINE dcdr_response_dr
355 
356 ! **************************************************************************************************
357 !> \brief Calculate atomic polar tensor
358 !> \param qs_env ...
359 !> \param dcdr_env ...
360 !> \author Edward Ditler
361 ! **************************************************************************************************
362  SUBROUTINE apt_dr(qs_env, dcdr_env)
363  TYPE(qs_environment_type), POINTER :: qs_env
364  TYPE(dcdr_env_type) :: dcdr_env
365 
366  CHARACTER(LEN=*), PARAMETER :: routinen = 'apt_dR'
367 
368  INTEGER :: alpha, handle, ikind, ispin, nao, nmo
369  LOGICAL :: ghost
370  REAL(dp) :: apt_basis_derivative, &
371  apt_coeff_derivative, charge, f_spin
372  REAL(dp), DIMENSION(:, :, :), POINTER :: apt_el, apt_nuc
373  TYPE(cp_fm_type) :: overlap1_mo, tmp_fm_like_mos
374  TYPE(cp_fm_type), POINTER :: mo_coeff
375  TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
376  TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
377 
378  apt_basis_derivative = 0._dp
379  apt_coeff_derivative = 0._dp
380 
381  CALL timeset(routinen, handle)
382 
383  NULLIFY (qs_kind_set, particle_set)
384  CALL get_qs_env(qs_env=qs_env, &
385  qs_kind_set=qs_kind_set, &
386  particle_set=particle_set)
387 
388  nao = dcdr_env%nao
389  apt_el => dcdr_env%apt_el_dcdr
390  apt_nuc => dcdr_env%apt_nuc_dcdr
391 
392  f_spin = 2._dp/dcdr_env%nspins
393 
394  DO ispin = 1, dcdr_env%nspins
395  ! Compute S^(1,R)_(ij)
396  CALL cp_fm_create(tmp_fm_like_mos, dcdr_env%likemos_fm_struct(ispin)%struct)
397  CALL cp_fm_create(overlap1_mo, dcdr_env%momo_fm_struct(ispin)%struct)
398  nmo = dcdr_env%nmo(ispin)
399  mo_coeff => dcdr_env%mo_coeff(ispin)
400  CALL cp_fm_set_all(tmp_fm_like_mos, 0.0_dp)
401  CALL cp_fm_scale_and_add(0._dp, dcdr_env%dCR_prime(ispin), 1._dp, dcdr_env%dCR(ispin))
402  CALL cp_dbcsr_sm_fm_multiply(dcdr_env%matrix_s1(dcdr_env%beta + 1)%matrix, mo_coeff, &
403  tmp_fm_like_mos, ncol=nmo)
404  CALL parallel_gemm("T", "N", nmo, nmo, nao, &
405  1.0_dp, mo_coeff, tmp_fm_like_mos, &
406  0.0_dp, overlap1_mo)
407 
408  ! C^1 <- -dCR - 0.5 * mo_coeff @ S1_ij
409  ! We get the negative of the coefficients out of the linres solver
410  ! And apply the constant correction due to the overlap derivative.
411  CALL parallel_gemm("N", "N", nao, nmo, nmo, &
412  -0.5_dp, mo_coeff, overlap1_mo, &
413  -1.0_dp, dcdr_env%dCR_prime(ispin))
414  CALL cp_fm_release(overlap1_mo)
415 
416  DO alpha = 1, 3
417  ! FIRST CONTRIBUTION: dCR * moments * mo
418  CALL cp_fm_set_all(tmp_fm_like_mos, 0._dp)
419  CALL dbcsr_desymmetrize(dcdr_env%matrix_s1(1)%matrix, dcdr_env%matrix_nosym_temp(1)%matrix)
420  CALL dbcsr_desymmetrize(dcdr_env%moments(alpha)%matrix, dcdr_env%matrix_nosym_temp(2)%matrix)
421  CALL dbcsr_add(dcdr_env%matrix_nosym_temp(1)%matrix, dcdr_env%matrix_nosym_temp(2)%matrix, &
422  -dcdr_env%ref_point(alpha), 1._dp)
423 
424  CALL cp_dbcsr_sm_fm_multiply(dcdr_env%matrix_nosym_temp(1)%matrix, dcdr_env%dCR_prime(ispin), &
425  tmp_fm_like_mos, ncol=nmo)
426  CALL cp_fm_trace(mo_coeff, tmp_fm_like_mos, apt_coeff_derivative)
427 
428  apt_coeff_derivative = (-2._dp)*f_spin*apt_coeff_derivative
429  apt_el(dcdr_env%beta, alpha, dcdr_env%lambda) &
430  = apt_el(dcdr_env%beta, alpha, dcdr_env%lambda) + apt_coeff_derivative
431 
432  ! SECOND CONTRIBUTION: We assemble all combinations of r_i, d(chi)/d(idir)
433  ! difdip contains derivatives with respect to atom dcdr_env%lambda
434  ! difdip(alpha, beta): < a | r_alpha | db/dR_beta >
435  ! Multiply by the MO coefficients
436  CALL cp_fm_set_all(tmp_fm_like_mos, 0.0_dp)
437  CALL cp_dbcsr_sm_fm_multiply(dcdr_env%matrix_difdip(alpha, dcdr_env%beta)%matrix, mo_coeff, &
438  tmp_fm_like_mos, ncol=nmo)
439  CALL cp_fm_trace(mo_coeff, tmp_fm_like_mos, apt_basis_derivative)
440 
441  ! The negative sign is due to dipole_deriv_ao computing the derivatives with respect to nuclear coordinates.
442  apt_basis_derivative = -f_spin*apt_basis_derivative
443  apt_el(dcdr_env%beta, alpha, dcdr_env%lambda) = &
444  apt_el(dcdr_env%beta, alpha, dcdr_env%lambda) + apt_basis_derivative
445  END DO ! alpha
446 
447  CALL cp_fm_release(tmp_fm_like_mos)
448  END DO !ispin
449 
450  ! Finally the nuclear contribution: nuclear charge * Kronecker_delta_{dcdr_env%beta,i}
451  CALL get_atomic_kind(particle_set(dcdr_env%lambda)%atomic_kind, kind_number=ikind)
452  CALL get_qs_kind(qs_kind_set(ikind), core_charge=charge, ghost=ghost)
453  IF (.NOT. ghost) THEN
454  apt_nuc(dcdr_env%beta, dcdr_env%beta, dcdr_env%lambda) = &
455  apt_nuc(dcdr_env%beta, dcdr_env%beta, dcdr_env%lambda) + charge
456  END IF
457 
458  ! And deallocate all the things!
459  CALL cp_fm_release(tmp_fm_like_mos)
460  CALL cp_fm_release(overlap1_mo)
461 
462  CALL timestop(handle)
463  END SUBROUTINE apt_dr
464 
465 ! **************************************************************************************************
466 !> \brief Calculate atomic polar tensor using the localized dipole operator
467 !> \param qs_env ...
468 !> \param dcdr_env ...
469 !> \author Edward Ditler
470 ! **************************************************************************************************
471  SUBROUTINE apt_dr_localization(qs_env, dcdr_env)
472  TYPE(qs_environment_type), POINTER :: qs_env
473  TYPE(dcdr_env_type) :: dcdr_env
474 
475  CHARACTER(LEN=*), PARAMETER :: routinen = 'apt_dR_localization'
476 
477  INTEGER :: alpha, handle, i, icenter, ikind, ispin, &
478  map_atom, map_molecule, &
479  max_nbr_center, nao, natom, nmo, &
480  nsubset
481  INTEGER, ALLOCATABLE, DIMENSION(:) :: mapping_atom_molecule
482  INTEGER, ALLOCATABLE, DIMENSION(:, :) :: mapping_wannier_atom
483  LOGICAL :: ghost
484  REAL(dp) :: apt_basis_derivative, &
485  apt_coeff_derivative, charge, f_spin, &
486  smallest_r, this_factor, tmp_aptcontr, &
487  tmp_r
488  REAL(dp), ALLOCATABLE, DIMENSION(:) :: diagonal_elements
489  REAL(dp), DIMENSION(3) :: distance, r_shifted
490  REAL(dp), DIMENSION(:, :, :), POINTER :: apt_el, apt_nuc
491  REAL(dp), DIMENSION(:, :, :, :), POINTER :: apt_center, apt_subset
492  TYPE(cell_type), POINTER :: cell
493  TYPE(cp_2d_r_p_type), DIMENSION(:), POINTER :: centers_set
494  TYPE(cp_fm_type), POINTER :: mo_coeff, overlap1_mo, tmp_fm, &
495  tmp_fm_like_mos, tmp_fm_momo
496  TYPE(molecule_type), DIMENSION(:), POINTER :: molecule_set
497  TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
498  TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
499 
500  CALL timeset(routinen, handle)
501 
502  NULLIFY (qs_kind_set, particle_set, molecule_set, cell)
503 
504  CALL get_qs_env(qs_env=qs_env, &
505  qs_kind_set=qs_kind_set, &
506  particle_set=particle_set, &
507  molecule_set=molecule_set, &
508  cell=cell)
509 
510  nsubset = SIZE(molecule_set)
511  natom = SIZE(particle_set)
512  apt_el => dcdr_env%apt_el_dcdr
513  apt_nuc => dcdr_env%apt_nuc_dcdr
514  apt_subset => dcdr_env%apt_el_dcdr_per_subset
515  apt_center => dcdr_env%apt_el_dcdr_per_center
516 
517  ! Map wannier functions to atoms
518  IF (dcdr_env%nspins == 1) THEN
519  max_nbr_center = dcdr_env%nbr_center(1)
520  ELSE
521  max_nbr_center = max(dcdr_env%nbr_center(1), dcdr_env%nbr_center(2))
522  END IF
523  ALLOCATE (mapping_wannier_atom(max_nbr_center, dcdr_env%nspins))
524  ALLOCATE (mapping_atom_molecule(natom))
525  centers_set => dcdr_env%centers_set
526 
527  DO ispin = 1, dcdr_env%nspins
528  DO icenter = 1, dcdr_env%nbr_center(ispin)
529  ! For every center we check which atom is closest
530  CALL shift_wannier_into_cell(r=centers_set(ispin)%array(1:3, icenter), &
531  cell=cell, &
532  r_shifted=r_shifted)
533 
534  smallest_r = huge(0._dp)
535  DO i = 1, natom
536  distance = pbc(r_shifted, particle_set(i)%r(1:3), cell)
537  tmp_r = sum(distance**2)
538  IF (tmp_r < smallest_r) THEN
539  mapping_wannier_atom(icenter, ispin) = i
540  smallest_r = tmp_r
541  END IF
542  END DO
543  END DO
544 
545  ! Map atoms to molecules
546  CALL molecule_of_atom(molecule_set, atom_to_mol=mapping_atom_molecule)
547  IF (dcdr_env%lambda == 1 .AND. dcdr_env%beta == 1) THEN
548  DO icenter = 1, dcdr_env%nbr_center(ispin)
549  map_atom = mapping_wannier_atom(icenter, ispin)
550  map_molecule = mapping_atom_molecule(map_atom)
551  END DO
552  END IF
553  END DO !ispin
554 
555  nao = dcdr_env%nao
556  f_spin = 2._dp/dcdr_env%nspins
557 
558  DO ispin = 1, dcdr_env%nspins
559  ! Compute S^(1,R)_(ij)
560 
561  ALLOCATE (tmp_fm_like_mos)
562  ALLOCATE (overlap1_mo)
563  CALL cp_fm_create(tmp_fm_like_mos, dcdr_env%likemos_fm_struct(ispin)%struct)
564  CALL cp_fm_create(overlap1_mo, dcdr_env%momo_fm_struct(ispin)%struct)
565  nmo = dcdr_env%nmo(ispin)
566  mo_coeff => dcdr_env%mo_coeff(ispin)
567  CALL cp_fm_set_all(tmp_fm_like_mos, 0.0_dp)
568  CALL cp_fm_scale_and_add(0._dp, dcdr_env%dCR_prime(ispin), 1._dp, dcdr_env%dCR(ispin))
569  CALL cp_dbcsr_sm_fm_multiply(dcdr_env%matrix_s1(dcdr_env%beta + 1)%matrix, mo_coeff, &
570  tmp_fm_like_mos, ncol=nmo)
571  CALL parallel_gemm("T", "N", nmo, nmo, nao, &
572  1.0_dp, mo_coeff, tmp_fm_like_mos, &
573  0.0_dp, overlap1_mo)
574 
575  ! C^1 <- -dCR - 0.5 * mo_coeff @ S1_ij
576  ! We get the negative of the coefficients out of the linres solver
577  ! And apply the constant correction due to the overlap derivative.
578  CALL parallel_gemm("N", "N", nao, nmo, nmo, &
579  -0.5_dp, mo_coeff, overlap1_mo, &
580  -1.0_dp, dcdr_env%dCR_prime(ispin))
581  CALL cp_fm_release(overlap1_mo)
582 
583  ALLOCATE (diagonal_elements(nmo))
584 
585  ! Allocate temporary matrices
586  ALLOCATE (tmp_fm)
587  ALLOCATE (tmp_fm_momo)
588  CALL cp_fm_create(tmp_fm, dcdr_env%likemos_fm_struct(ispin)%struct)
589  CALL cp_fm_create(tmp_fm_momo, dcdr_env%momo_fm_struct(ispin)%struct)
590 
591  ! FIRST CONTRIBUTION: dCR * moments * mo
592  this_factor = -2._dp*f_spin
593  DO alpha = 1, 3
594  DO icenter = 1, dcdr_env%nbr_center(ispin)
595  CALL dbcsr_set(dcdr_env%moments(alpha)%matrix, 0.0_dp)
596  CALL build_local_moment_matrix(qs_env, dcdr_env%moments, 1, &
597  ref_point=centers_set(ispin)%array(1:3, icenter))
598  CALL multiply_localization(ao_matrix=dcdr_env%moments(alpha)%matrix, &
599  mo_coeff=dcdr_env%dCR_prime(ispin), work=tmp_fm, nmo=nmo, &
600  icenter=icenter, &
601  res=tmp_fm_like_mos)
602  END DO
603 
604  CALL parallel_gemm("T", "N", nmo, nmo, nao, &
605  1.0_dp, mo_coeff, tmp_fm_like_mos, &
606  0.0_dp, tmp_fm_momo)
607  CALL cp_fm_get_diag(tmp_fm_momo, diagonal_elements)
608 
609  DO icenter = 1, dcdr_env%nbr_center(ispin)
610  map_atom = mapping_wannier_atom(icenter, ispin)
611  map_molecule = mapping_atom_molecule(map_atom)
612  tmp_aptcontr = this_factor*diagonal_elements(icenter)
613 
614  apt_subset(dcdr_env%beta, alpha, dcdr_env%lambda, map_molecule) &
615  = apt_subset(dcdr_env%beta, alpha, dcdr_env%lambda, map_molecule) + tmp_aptcontr
616 
617  apt_center(dcdr_env%beta, alpha, dcdr_env%lambda, icenter) &
618  = apt_center(dcdr_env%beta, alpha, dcdr_env%lambda, icenter) + tmp_aptcontr
619  END DO
620 
621  apt_coeff_derivative = this_factor*sum(diagonal_elements)
622  apt_el(dcdr_env%beta, alpha, dcdr_env%lambda) &
623  = apt_el(dcdr_env%beta, alpha, dcdr_env%lambda) + apt_coeff_derivative
624  END DO
625 
626  ! SECOND CONTRIBUTION: We assemble all combinations of r_i, dphi/d(idir)
627  ! build part with AOs differentiated with respect to nuclear coordinates
628  ! difdip contains derivatives with respect to atom dcdr_env%lambda
629  ! difdip(alpha, beta): < a | r_alpha | d b/dR_beta >
630  this_factor = -f_spin
631  DO alpha = 1, 3
632  DO icenter = 1, dcdr_env%nbr_center(ispin)
633  ! Build the AO matrix with the right wannier center as reference point
634  CALL dbcsr_set(dcdr_env%matrix_difdip(1, dcdr_env%beta)%matrix, 0._dp)
635  CALL dbcsr_set(dcdr_env%matrix_difdip(2, dcdr_env%beta)%matrix, 0._dp)
636  CALL dbcsr_set(dcdr_env%matrix_difdip(3, dcdr_env%beta)%matrix, 0._dp)
637  CALL dipole_deriv_ao(qs_env, dcdr_env%matrix_difdip, dcdr_env%delta_basis_function, &
638  1, centers_set(ispin)%array(1:3, icenter))
639  CALL multiply_localization(ao_matrix=dcdr_env%matrix_difdip(alpha, dcdr_env%beta)%matrix, &
640  mo_coeff=mo_coeff, work=tmp_fm, nmo=nmo, &
641  icenter=icenter, &
642  res=tmp_fm_like_mos)
643  END DO ! icenter
644 
645  CALL parallel_gemm("T", "N", nmo, nmo, nao, &
646  1.0_dp, mo_coeff, tmp_fm_like_mos, &
647  0.0_dp, tmp_fm_momo)
648  CALL cp_fm_get_diag(tmp_fm_momo, diagonal_elements)
649 
650  DO icenter = 1, dcdr_env%nbr_center(ispin)
651  map_atom = mapping_wannier_atom(icenter, ispin)
652  map_molecule = mapping_atom_molecule(map_atom)
653  tmp_aptcontr = this_factor*diagonal_elements(icenter)
654 
655  apt_subset(dcdr_env%beta, alpha, dcdr_env%lambda, map_molecule) &
656  = apt_subset(dcdr_env%beta, alpha, dcdr_env%lambda, map_molecule) + tmp_aptcontr
657 
658  apt_center(dcdr_env%beta, alpha, dcdr_env%lambda, icenter) &
659  = apt_center(dcdr_env%beta, alpha, dcdr_env%lambda, icenter) + tmp_aptcontr
660  END DO
661 
662  ! The negative sign is due to dipole_deriv_ao computing the derivatives with respect to nuclear coordinates.
663  apt_basis_derivative = this_factor*sum(diagonal_elements)
664 
665  apt_el(dcdr_env%beta, alpha, dcdr_env%lambda) &
666  = apt_el(dcdr_env%beta, alpha, dcdr_env%lambda) + apt_basis_derivative
667 
668  END DO ! alpha
669  DEALLOCATE (diagonal_elements)
670 
671  CALL cp_fm_release(tmp_fm)
672  CALL cp_fm_release(tmp_fm_like_mos)
673  CALL cp_fm_release(tmp_fm_momo)
674  DEALLOCATE (overlap1_mo)
675  DEALLOCATE (tmp_fm)
676  DEALLOCATE (tmp_fm_like_mos)
677  DEALLOCATE (tmp_fm_momo)
678  END DO !ispin
679 
680  ! Finally the nuclear contribution: nuclear charge * Kronecker_delta_{dcdr_env%beta,i}
681  CALL get_atomic_kind(particle_set(dcdr_env%lambda)%atomic_kind, kind_number=ikind)
682  CALL get_qs_kind(qs_kind_set(ikind), core_charge=charge, ghost=ghost)
683  IF (.NOT. ghost) THEN
684  apt_nuc(dcdr_env%beta, dcdr_env%beta, dcdr_env%lambda) = &
685  apt_nuc(dcdr_env%beta, dcdr_env%beta, dcdr_env%lambda) + charge
686 
687  map_molecule = mapping_atom_molecule(dcdr_env%lambda)
688  apt_subset(dcdr_env%beta, dcdr_env%beta, dcdr_env%lambda, map_molecule) &
689  = apt_subset(dcdr_env%beta, dcdr_env%beta, dcdr_env%lambda, map_molecule) + charge
690  END IF
691 
692  ! And deallocate all the things!
693 
694  CALL timestop(handle)
695  END SUBROUTINE apt_dr_localization
696 
697 END MODULE qs_dcdr
pbc
subroutine pbc(r, r_pbc, s, s_pbc, a, b, c, alpha, beta, gamma, debug, info, pbc0, h, hinv)
...
Definition: dumpdcd.F:1203
cp_dbcsr_operations::dbcsr_allocate_matrix_set
Definition: cp_dbcsr_operations.F:81
cp_dbcsr_operations::dbcsr_deallocate_matrix_set
Definition: cp_dbcsr_operations.F:89
atomic_kind_types
Define the atomic kind types and their sub types.
Definition: atomic_kind_types.F:23
atomic_kind_types::get_atomic_kind
subroutine, public get_atomic_kind(atomic_kind, fist_potential, element_symbol, name, mass, kind_number, natom, atom_list, rcov, rvdw, z, qeff, apol, cpol, mm_radius, shell, shell_active, damping)
Get attributes of an atomic kind.
Definition: atomic_kind_types.F:138
cell_types
Handles all functions related to the CELL.
Definition: cell_types.F:15
cp_array_utils
various utilities that regard array of different kinds: output, allocation,... maybe it is not a good...
Definition: cp_array_utils.F:18
cp_dbcsr_operations
DBCSR operations in CP2K.
Definition: cp_dbcsr_operations.F:18
cp_dbcsr_operations::cp_dbcsr_sm_fm_multiply
subroutine, public cp_dbcsr_sm_fm_multiply(matrix, fm_in, fm_out, ncol, alpha, beta)
multiply a dbcsr with a fm matrix
Definition: cp_dbcsr_operations.F:744
cp_fm_basic_linalg
basic linear algebra operations for full matrices
Definition: cp_fm_basic_linalg.F:14
cp_fm_basic_linalg::cp_fm_scale_and_add
subroutine, public cp_fm_scale_and_add(alpha, matrix_a, beta, matrix_b)
calc A <- alpha*A + beta*B optimized for alpha == 1.0 (just add beta*B) and beta == 0....
Definition: cp_fm_basic_linalg.F:167
cp_fm_basic_linalg::cp_fm_scale
subroutine, public cp_fm_scale(alpha, matrix_a)
scales a matrix matrix_a = alpha * matrix_b
Definition: cp_fm_basic_linalg.F:1680
cp_fm_types
represent a full matrix distributed on many processors
Definition: cp_fm_types.F:15
cp_fm_types::cp_fm_get_diag
subroutine, public cp_fm_get_diag(matrix, diag)
returns the diagonal elements of a fm
Definition: cp_fm_types.F:570
cp_fm_types::cp_fm_set_all
subroutine, public cp_fm_set_all(matrix, alpha, beta)
set all elements of a matrix to the same value, and optionally the diagonal to a different one
Definition: cp_fm_types.F:535
cp_fm_types::cp_fm_create
subroutine, public cp_fm_create(matrix, matrix_struct, name, use_sp)
creates a new full matrix with the given structure
Definition: cp_fm_types.F:167
cp_log_handling
various routines to log and control the output. The idea is that decisions about where to log should ...
Definition: cp_log_handling.F:41
cp_log_handling::cp_get_default_logger
type(cp_logger_type) function, pointer, public cp_get_default_logger()
returns the default logger
Definition: cp_log_handling.F:234
cp_output_handling
routines to handle the output, The idea is to remove the decision of wheter to output and what to out...
Definition: cp_output_handling.F:25
cp_output_handling::cp_print_key_unit_nr
integer function, public cp_print_key_unit_nr(logger, basis_section, print_key_path, extension, middle_name, local, log_filename, ignore_should_output, file_form, file_position, file_action, file_status, do_backup, on_file, is_new_file, mpi_io, fout)
...
Definition: cp_output_handling.F:803
cp_output_handling::cp_print_key_finished_output
subroutine, public cp_print_key_finished_output(unit_nr, logger, basis_section, print_key_path, local, ignore_should_output, on_file, mpi_io)
should be called after you finish working with a unit obtained with cp_print_key_unit_nr,...
Definition: cp_output_handling.F:1013
input_section_types
objects that represent the structure of input sections and the data contained in an input section
Definition: input_section_types.F:15
input_section_types::section_vals_get_subs_vals
recursive type(section_vals_type) function, pointer, public section_vals_get_subs_vals(section_vals, subsection_name, i_rep_section, can_return_null)
returns the values of the requested subsection
Definition: input_section_types.F:724
kinds
Defines the basic variable types.
Definition: kinds.F:23
kinds::dp
integer, parameter, public dp
Definition: kinds.F:34
molecule_types
Define the data structure for the molecule information.
Definition: molecule_types.F:16
molecule_types::molecule_of_atom
subroutine, public molecule_of_atom(molecule_set, atom_to_mol)
finds for each atom the molecule it belongs to
Definition: molecule_types.F:423
parallel_gemm_api
basic linear algebra operations for full matrixes
Definition: parallel_gemm_api.F:14
particle_types
Define the data structure for the particle information.
Definition: particle_types.F:19
qs_dcdr_ao
Calculate the derivatives of the MO coefficients wrt nuclear coordinates.
Definition: qs_dcdr_ao.F:13
qs_dcdr_ao::core_dr
subroutine, public core_dr(qs_env, dcdr_env)
Core Hamiltonian contributions to the operator (the pseudopotentials)
Definition: qs_dcdr_ao.F:399
qs_dcdr_ao::apply_op_constant_term
subroutine, public apply_op_constant_term(qs_env, dcdr_env, overlap1)
Build the perturbed density matrix correction depending on the overlap derivative.
Definition: qs_dcdr_ao.F:117
qs_dcdr_ao::vhxc_r_perturbed_basis_functions
subroutine, public vhxc_r_perturbed_basis_functions(qs_env, dcdr_env)
The derivatives of the basis functions over which the HXC potential is integrated,...
Definition: qs_dcdr_ao.F:632
qs_dcdr_ao::hr_mult_by_delta_1d
subroutine, public hr_mult_by_delta_1d(matrix, qs_kind_set, basis_type, sab_nl, lambda, direction_Or)
Enforce that one of the basis functions in < a | O | b > is centered on atom lambda.
Definition: qs_dcdr_ao.F:703
qs_dcdr_ao::d_vhxc_dr
subroutine, public d_vhxc_dr(qs_env, dcdr_env)
The derivatives of the basis functions going into the HXC potential wrt nuclear positions.
Definition: qs_dcdr_ao.F:504
qs_dcdr_ao::d_core_charge_density_dr
subroutine, public d_core_charge_density_dr(qs_env, dcdr_env)
Calculate the derivative of the Hartree term due to the core charge density.
Definition: qs_dcdr_ao.F:327
qs_dcdr_utils
Calculate the derivatives of the MO coefficients wrt nuclear coordinates.
Definition: qs_dcdr_utils.F:13
qs_dcdr_utils::multiply_localization
subroutine, public multiply_localization(ao_matrix, mo_coeff, work, nmo, icenter, res)
Multiply (ao_matrix @ mo_coeff) and store the column icenter in res.
Definition: qs_dcdr_utils.F:113
qs_dcdr_utils::dcdr_read_restart
subroutine, public dcdr_read_restart(qs_env, linres_section, vec, lambda, beta, tag)
Copied from linres_read_restart.
Definition: qs_dcdr_utils.F:148
qs_dcdr_utils::shift_wannier_into_cell
subroutine, public shift_wannier_into_cell(r, cell, r_shifted)
...
Definition: qs_dcdr_utils.F:526
qs_dcdr_utils::dcdr_write_restart
subroutine, public dcdr_write_restart(qs_env, linres_section, vec, lambda, beta, tag)
Copied from linres_write_restart.
Definition: qs_dcdr_utils.F:298
qs_dcdr
Calculate the derivatives of the MO coefficients wrt nuclear coordinates.
Definition: qs_dcdr.F:13
qs_dcdr::prepare_per_atom
subroutine, public prepare_per_atom(dcdr_env, qs_env)
Prepare the environment for a choice of lambda.
Definition: qs_dcdr.F:88
qs_dcdr::apt_dr_localization
subroutine, public apt_dr_localization(qs_env, dcdr_env)
Calculate atomic polar tensor using the localized dipole operator.
Definition: qs_dcdr.F:472
qs_dcdr::apt_dr
subroutine, public apt_dr(qs_env, dcdr_env)
Calculate atomic polar tensor.
Definition: qs_dcdr.F:363
qs_dcdr::dcdr_response_dr
subroutine, public dcdr_response_dr(dcdr_env, p_env, qs_env)
Get the dC/dR by solving the Sternheimer equation, using the op_dR matrix.
Definition: qs_dcdr.F:259
qs_dcdr::dcdr_build_op_dr
subroutine, public dcdr_build_op_dr(dcdr_env, qs_env)
Build the operator for the position perturbation.
Definition: qs_dcdr.F:189
qs_environment_types
Definition: qs_environment_types.F:14
qs_environment_types::get_qs_env
subroutine, public get_qs_env(qs_env, atomic_kind_set, qs_kind_set, cell, super_cell, cell_ref, use_ref_cell, kpoints, dft_control, mos, sab_orb, sab_all, qmmm, qmmm_periodic, sac_ae, sac_ppl, sac_lri, sap_ppnl, sab_vdw, sab_scp, sap_oce, sab_lrc, sab_se, sab_xtbe, sab_tbe, sab_core, sab_xb, sab_xtb_nonbond, sab_almo, sab_kp, sab_kp_nosym, particle_set, energy, force, matrix_h, matrix_h_im, matrix_ks, matrix_ks_im, matrix_vxc, run_rtp, rtp, matrix_h_kp, matrix_h_im_kp, matrix_ks_kp, matrix_ks_im_kp, matrix_vxc_kp, kinetic_kp, matrix_s_kp, matrix_w_kp, matrix_s_RI_aux_kp, matrix_s, matrix_s_RI_aux, matrix_w, matrix_p_mp2, matrix_p_mp2_admm, rho, rho_xc, pw_env, ewald_env, ewald_pw, active_space, mpools, input, para_env, blacs_env, scf_control, rel_control, kinetic, qs_charges, vppl, rho_core, rho_nlcc, rho_nlcc_g, ks_env, ks_qmmm_env, wf_history, scf_env, local_particles, local_molecules, distribution_2d, dbcsr_dist, molecule_kind_set, molecule_set, subsys, cp_subsys, oce, local_rho_set, rho_atom_set, task_list, task_list_soft, rho0_atom_set, rho0_mpole, rhoz_set, ecoul_1c, rho0_s_rs, rho0_s_gs, do_kpoints, has_unit_metric, requires_mo_derivs, mo_derivs, mo_loc_history, nkind, natom, nelectron_total, nelectron_spin, efield, neighbor_list_id, linres_control, xas_env, virial, cp_ddapc_env, cp_ddapc_ewald, outer_scf_history, outer_scf_ihistory, x_data, et_coupling, dftb_potential, results, se_taper, se_store_int_env, se_nddo_mpole, se_nonbond_env, admm_env, lri_env, lri_density, exstate_env, ec_env, dispersion_env, gcp_env, vee, rho_external, external_vxc, mask, mp2_env, bs_env, kg_env, WannierCentres, atprop, ls_scf_env, do_transport, transport_env, v_hartree_rspace, s_mstruct_changed, rho_changed, potential_changed, forces_up_to_date, mscfg_env, almo_scf_env, gradient_history, variable_history, embed_pot, spin_embed_pot, polar_env, mos_last_converged, rhs)
Get the QUICKSTEP environment.
Definition: qs_environment_types.F:502
qs_kind_types
Define the quickstep kind type and their sub types.
Definition: qs_kind_types.F:23
qs_kind_types::get_qs_kind
subroutine, public get_qs_kind(qs_kind, basis_set, basis_type, ncgf, nsgf, all_potential, tnadd_potential, gth_potential, sgp_potential, upf_potential, se_parameter, dftb_parameter, xtb_parameter, dftb3_param, zeff, elec_conf, mao, lmax_dftb, alpha_core_charge, ccore_charge, core_charge, core_charge_radius, paw_proj_set, paw_atom, hard_radius, hard0_radius, max_rad_local, covalent_radius, vdw_radius, gpw_r3d_rs_type_forced, harmonics, max_iso_not0, max_s_harm, grid_atom, ngrid_ang, ngrid_rad, lmax_rho0, dft_plus_u_atom, l_of_dft_plus_u, n_of_dft_plus_u, u_minus_j, U_of_dft_plus_u, J_of_dft_plus_u, alpha_of_dft_plus_u, beta_of_dft_plus_u, J0_of_dft_plus_u, occupation_of_dft_plus_u, dispersion, bs_occupation, magnetization, no_optimize, addel, laddel, naddel, orbitals, max_scf, eps_scf, smear, u_ramping, u_minus_j_target, eps_u_ramping, init_u_ramping_each_scf, reltmat, ghost, floating, name, element_symbol, pao_basis_size, pao_potentials, pao_descriptors, nelec)
Get attributes of an atomic kind.
Definition: qs_kind_types.F:451
qs_linres_methods
localize wavefunctions linear response scf
Definition: qs_linres_methods.F:15
qs_linres_methods::linres_solver
subroutine, public linres_solver(p_env, qs_env, psi1, h1_psi0, psi0_order, iounit, should_stop)
scf loop to optimize the first order wavefunctions (psi1) given a perturbation as an operator applied...
Definition: qs_linres_methods.F:216
qs_linres_types
Type definitiona for linear response calculations.
Definition: qs_linres_types.F:12
qs_mo_types
Definition and initialisation of the mo data type.
Definition: qs_mo_types.F:22
qs_mo_types::get_mo_set
subroutine, public get_mo_set(mo_set, maxocc, homo, lfomo, nao, nelectron, n_el_f, nmo, eigenvalues, occupation_numbers, mo_coeff, mo_coeff_b, uniform_occupation, kTS, mu, flexible_electron_count)
Get the components of a MO set data structure.
Definition: qs_mo_types.F:397
qs_moments
Calculates the moment integrals <a|r^m|b> and <a|r x d/dr|b>
Definition: qs_moments.F:14
qs_moments::build_local_moment_matrix
subroutine, public build_local_moment_matrix(qs_env, moments, nmoments, ref_point, ref_points, basis_type)
...
Definition: qs_moments.F:558
qs_moments::dipole_deriv_ao
subroutine, public dipole_deriv_ao(qs_env, difdip, deltaR, order, rcc)
...
Definition: qs_moments.F:3094
qs_neighbor_list_types
Define the neighbor list data types and the corresponding functionality.
Definition: qs_neighbor_list_types.F:17
qs_p_env_types
basis types for the calculation of the perturbation of density theory.
Definition: qs_p_env_types.F:14