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rt_propagation_utils.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 Routines needed for EMD
10 !> \author Florian Schiffmann (02.09)
11 ! **************************************************************************************************
12 
14  USE atomic_kind_types, ONLY: atomic_kind_type
15  USE cell_types, ONLY: cell_type
16  USE cp_blacs_env, ONLY: cp_blacs_env_type
17  USE cp_control_types, ONLY: dft_control_type,&
18  rtp_control_type
22  USE cp_fm_types, ONLY: cp_fm_create,&
24  cp_fm_release,&
26  cp_fm_to_fm,&
27  cp_fm_type
31  cp_logger_type
32  USE cp_output_handling, ONLY: cp_p_file,&
37  USE dbcsr_api, ONLY: &
38  dbcsr_add, dbcsr_binary_read, dbcsr_checksum, dbcsr_copy, dbcsr_copy_into_existing, &
39  dbcsr_create, dbcsr_deallocate_matrix, dbcsr_desymmetrize, dbcsr_distribution_type, &
40  dbcsr_filter, dbcsr_get_info, dbcsr_iterator_blocks_left, dbcsr_iterator_next_block, &
41  dbcsr_iterator_start, dbcsr_iterator_stop, dbcsr_iterator_type, dbcsr_p_type, dbcsr_scale, &
42  dbcsr_set, dbcsr_type
43  USE input_constants, ONLY: use_restart_wfn,&
49  section_vals_type,&
51  USE kinds, ONLY: default_path_length,&
53  dp
54  USE mathconstants, ONLY: zero
55  USE memory_utilities, ONLY: reallocate
56  USE message_passing, ONLY: mp_para_env_type
57  USE orbital_pointers, ONLY: ncoset
58  USE particle_list_types, ONLY: particle_list_type
59  USE particle_types, ONLY: particle_type
60  USE pw_env_types, ONLY: pw_env_get,&
61  pw_env_type
62  USE pw_methods, ONLY: pw_multiply,&
63  pw_zero
64  USE pw_pool_types, ONLY: pw_pool_p_type,&
65  pw_pool_type
66  USE pw_types, ONLY: pw_c1d_gs_type,&
67  pw_r3d_rs_type
69  USE qs_density_matrices, ONLY: calculate_density_matrix
71  USE qs_environment_types, ONLY: get_qs_env,&
72  qs_environment_type
73  USE qs_kind_types, ONLY: qs_kind_type
74  USE qs_ks_types, ONLY: qs_ks_did_change,&
75  qs_ks_env_type
79  USE qs_mo_types, ONLY: allocate_mo_set,&
81  get_mo_set,&
82  init_mo_set,&
83  mo_set_type
84  USE qs_neighbor_list_types, ONLY: neighbor_list_set_p_type
87  USE qs_rho_types, ONLY: qs_rho_get,&
88  qs_rho_set,&
89  qs_rho_type
90  USE qs_scf_wfn_mix, ONLY: wfn_mix
91  USE qs_subsys_types, ONLY: qs_subsys_get,&
92  qs_subsys_type
93  USE rt_propagation_types, ONLY: get_rtp,&
94  rt_prop_type
95 #include "../base/base_uses.f90"
96 
97  IMPLICIT NONE
98  PRIVATE
99 
100  PUBLIC :: get_restart_wfn, &
101  calc_s_derivs, &
102  calc_update_rho, &
107 
108  CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'rt_propagation_utils'
109 
110 CONTAINS
111 
112 ! **************************************************************************************************
113 !> \brief Calculates dS/dR respectily the velocity weighted derivatves
114 !> only needed for ehrenfest MD.
115 !>
116 !> \param qs_env the qs environment
117 !> \par History
118 !> 02.2009 created [Manuel Guidon]
119 !> 02.2014 switched to dbcsr matrices [Samuel Andermatt]
120 !> \author Florian Schiffmann
121 ! **************************************************************************************************
122  SUBROUTINE calc_s_derivs(qs_env)
123  TYPE(qs_environment_type), POINTER :: qs_env
124 
125  CHARACTER(LEN=*), PARAMETER :: routinen = 'calc_S_derivs'
126  REAL(kind=dp), PARAMETER :: one = 1.0_dp, zero = 0.0_dp
127 
128  INTEGER :: col_atom, handle, i, j, m, maxder, n, &
129  nder, row_atom
130  INTEGER, DIMENSION(6, 2) :: c_map_mat
131  LOGICAL :: return_s_derivatives
132  REAL(dp), DIMENSION(:), POINTER :: block_values
133  TYPE(dbcsr_iterator_type) :: iter
134  TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: c_mat, s_der, s_derivs
135  TYPE(dbcsr_type), POINTER :: b_mat, tmp_mat, tmp_mat2
136  TYPE(dft_control_type), POINTER :: dft_control
137  TYPE(neighbor_list_set_p_type), DIMENSION(:), &
138  POINTER :: sab_orb
139  TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
140  TYPE(qs_ks_env_type), POINTER :: ks_env
141  TYPE(rt_prop_type), POINTER :: rtp
142 
143  CALL timeset(routinen, handle)
144 
145  return_s_derivatives = .true.
146 
147  NULLIFY (particle_set)
148  NULLIFY (rtp)
149  NULLIFY (s_derivs)
150  NULLIFY (dft_control)
151  NULLIFY (ks_env)
152 
153  CALL get_qs_env(qs_env=qs_env, &
154  rtp=rtp, &
155  particle_set=particle_set, &
156  sab_orb=sab_orb, &
157  dft_control=dft_control, &
158  ks_env=ks_env)
159 
160  CALL get_rtp(rtp=rtp, b_mat=b_mat, c_mat=c_mat, s_der=s_der)
161 
162  nder = 2
163  maxder = ncoset(nder)
164 
165  NULLIFY (tmp_mat)
166  ALLOCATE (tmp_mat)
167  CALL dbcsr_create(tmp_mat, template=s_der(1)%matrix, matrix_type="N")
168 
169  IF (rtp%iter < 2) THEN
170  ! calculate the overlap derivative matrices
171  IF (dft_control%qs_control%dftb) THEN
172  CALL build_dftb_overlap(qs_env, nder, s_derivs)
173  ELSE
174  CALL build_overlap_matrix(ks_env, nderivative=nder, matrix_s=s_derivs, &
175  basis_type_a="ORB", basis_type_b="ORB", sab_nl=sab_orb)
176  END IF
177 
178  NULLIFY (tmp_mat2)
179  ALLOCATE (tmp_mat2)
180  CALL dbcsr_create(tmp_mat2, template=s_der(1)%matrix, matrix_type="S")
181  DO m = 1, 9
182  CALL dbcsr_copy(tmp_mat2, s_derivs(m + 1)%matrix)
183  CALL dbcsr_desymmetrize(tmp_mat2, s_der(m)%matrix)
184  CALL dbcsr_scale(s_der(m)%matrix, -one)
185  CALL dbcsr_filter(s_der(m)%matrix, rtp%filter_eps)
186  !The diagonal should be zero
187  CALL dbcsr_iterator_start(iter, s_der(m)%matrix)
188  DO WHILE (dbcsr_iterator_blocks_left(iter))
189  CALL dbcsr_iterator_next_block(iter, row_atom, col_atom, block_values)
190  IF (row_atom == col_atom) block_values = 0.0_dp
191  END DO
192  CALL dbcsr_iterator_stop(iter)
193  END DO
194  CALL dbcsr_deallocate_matrix_set(s_derivs)
195  CALL dbcsr_deallocate_matrix(tmp_mat2)
196  END IF
197 
198  !calculate scalar product v(Rb)*<alpha|d/dRb beta> (B_mat), and store the first derivatives
199 
200  CALL dbcsr_set(b_mat, zero)
201  DO m = 1, 3
202  CALL dbcsr_copy(tmp_mat, s_der(m)%matrix)
203  CALL dbcsr_iterator_start(iter, tmp_mat)
204  DO WHILE (dbcsr_iterator_blocks_left(iter))
205  CALL dbcsr_iterator_next_block(iter, row_atom, col_atom, block_values)
206  IF (row_atom == col_atom) block_values = 0.0_dp
207  block_values = block_values*particle_set(col_atom)%v(m)
208  END DO
209  CALL dbcsr_iterator_stop(iter)
210  CALL dbcsr_add(b_mat, tmp_mat, one, one)
211  END DO
212  CALL dbcsr_filter(b_mat, rtp%filter_eps)
213  !calculate C matrix: v(Rb)*<d/dRa alpha| d/dRb beta>
214 
215  c_map_mat = 0
216  n = 0
217  DO j = 1, 3
218  DO m = j, 3
219  n = n + 1
220  c_map_mat(n, 1) = j
221  IF (m == j) cycle
222  c_map_mat(n, 2) = m
223  END DO
224  END DO
225 
226  DO i = 1, 3
227  CALL dbcsr_set(c_mat(i)%matrix, zero)
228  END DO
229  DO m = 1, 6
230  CALL dbcsr_copy(tmp_mat, s_der(m + 3)%matrix)
231  DO j = 1, 2
232  IF (c_map_mat(m, j) == 0) cycle
233  CALL dbcsr_add(c_mat(c_map_mat(m, j))%matrix, tmp_mat, one, one)
234  END DO
235  END DO
236 
237  DO m = 1, 3
238  CALL dbcsr_iterator_start(iter, c_mat(m)%matrix)
239  DO WHILE (dbcsr_iterator_blocks_left(iter))
240  CALL dbcsr_iterator_next_block(iter, row_atom, col_atom, block_values)
241  block_values = block_values*particle_set(row_atom)%v(m)
242  END DO
243  CALL dbcsr_iterator_stop(iter)
244  CALL dbcsr_filter(c_mat(m)%matrix, rtp%filter_eps)
245  END DO
246 
247  CALL dbcsr_deallocate_matrix(tmp_mat)
248  CALL timestop(handle)
249  END SUBROUTINE
250 
251 ! **************************************************************************************************
252 !> \brief reads the restart file. At the moment only SCF (means only real)
253 !> \param qs_env ...
254 !> \author Florian Schiffmann (02.09)
255 ! **************************************************************************************************
256 
257  SUBROUTINE get_restart_wfn(qs_env)
258  TYPE(qs_environment_type), POINTER :: qs_env
259 
260  CHARACTER(LEN=default_path_length) :: file_name, project_name
261  INTEGER :: i, id_nr, im, ispin, ncol, nspin, &
262  output_unit, re, unit_nr
263  REAL(kind=dp) :: alpha, cs_pos
264  TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
265  TYPE(cp_fm_type) :: mos_occ
266  TYPE(cp_fm_type), DIMENSION(:), POINTER :: mos_old
267  TYPE(cp_logger_type), POINTER :: logger
268  TYPE(dbcsr_distribution_type) :: dist
269  TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: p_rmpv, rho_new, rho_old
270  TYPE(dft_control_type), POINTER :: dft_control
271  TYPE(mo_set_type), DIMENSION(:), POINTER :: mo_array
272  TYPE(mp_para_env_type), POINTER :: para_env
273  TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
274  TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
275  TYPE(qs_rho_type), POINTER :: rho_struct
276  TYPE(rt_prop_type), POINTER :: rtp
277  TYPE(section_vals_type), POINTER :: dft_section, input
278 
279  NULLIFY (atomic_kind_set, qs_kind_set, mo_array, particle_set, rho_struct, para_env)
280 
281  CALL get_qs_env(qs_env, &
282  qs_kind_set=qs_kind_set, &
283  atomic_kind_set=atomic_kind_set, &
284  particle_set=particle_set, &
285  mos=mo_array, &
286  input=input, &
287  rtp=rtp, &
288  dft_control=dft_control, &
289  rho=rho_struct, &
290  para_env=para_env)
291  logger => cp_get_default_logger()
292  output_unit = cp_logger_get_default_io_unit(logger)
293 
294  IF (logger%para_env%is_source()) THEN
295  unit_nr = cp_logger_get_default_unit_nr(logger, local=.true.)
296  ELSE
297  unit_nr = -1
298  END IF
299 
300  id_nr = 0
301  nspin = SIZE(mo_array)
302  CALL qs_rho_get(rho_struct, rho_ao=p_rmpv)
303  dft_section => section_vals_get_subs_vals(input, "DFT")
304  SELECT CASE (dft_control%rtp_control%initial_wfn)
305  CASE (use_restart_wfn)
306  CALL read_mo_set_from_restart(mo_array, atomic_kind_set, qs_kind_set, particle_set, para_env, &
307  id_nr=id_nr, multiplicity=dft_control%multiplicity, dft_section=dft_section)
308  CALL set_uniform_occupation_mo_array(mo_array, nspin)
309 
310  IF (dft_control%rtp_control%apply_wfn_mix_init_restart) &
311  CALL wfn_mix(mo_array, particle_set, dft_section, qs_kind_set, para_env, output_unit, &
312  for_rtp=.true.)
313 
314  DO ispin = 1, nspin
315  CALL calculate_density_matrix(mo_array(ispin), p_rmpv(ispin)%matrix)
316  END DO
317  IF (rtp%linear_scaling) THEN
318  CALL get_rtp(rtp=rtp, rho_old=rho_old, rho_new=rho_new)
319  DO ispin = 1, nspin
320  re = 2*ispin - 1
321  im = 2*ispin
322  CALL cp_fm_get_info(mo_array(ispin)%mo_coeff, ncol_global=ncol)
323  CALL cp_fm_create(mos_occ, &
324  matrix_struct=mo_array(ispin)%mo_coeff%matrix_struct, &
325  name="mos_occ")
326  CALL cp_fm_to_fm(mo_array(ispin)%mo_coeff, mos_occ)
327  IF (mo_array(ispin)%uniform_occupation) THEN
328  alpha = 3.0_dp - real(nspin, dp)
329  CALL cp_fm_column_scale(mos_occ, mo_array(ispin)%occupation_numbers/alpha)
330  CALL cp_dbcsr_plus_fm_fm_t(sparse_matrix=rho_old(re)%matrix, &
331  matrix_v=mos_occ, &
332  ncol=ncol, &
333  alpha=alpha, keep_sparsity=.false.)
334  ELSE
335  alpha = 1.0_dp
336  CALL cp_fm_column_scale(mos_occ, mo_array(ispin)%occupation_numbers/alpha)
337  CALL cp_dbcsr_plus_fm_fm_t(sparse_matrix=rho_old(re)%matrix, &
338  matrix_v=mo_array(ispin)%mo_coeff, &
339  matrix_g=mos_occ, &
340  ncol=ncol, &
341  alpha=alpha, keep_sparsity=.false.)
342  END IF
343  CALL dbcsr_filter(rho_old(re)%matrix, rtp%filter_eps)
344  CALL dbcsr_copy(rho_new(re)%matrix, rho_old(re)%matrix)
345  CALL cp_fm_release(mos_occ)
346  END DO
347  CALL calc_update_rho_sparse(qs_env)
348  ELSE
349  CALL get_rtp(rtp=rtp, mos_old=mos_old)
350  DO i = 1, SIZE(qs_env%mos)
351  CALL cp_fm_to_fm(mo_array(i)%mo_coeff, mos_old(2*i - 1))
352  CALL cp_fm_set_all(mos_old(2*i), zero, zero)
353  END DO
354  END IF
355  CASE (use_rt_restart)
356  IF (rtp%linear_scaling) THEN
357  CALL get_rtp(rtp=rtp, rho_old=rho_old, rho_new=rho_new)
358  project_name = logger%iter_info%project_name
359  DO ispin = 1, nspin
360  re = 2*ispin - 1
361  im = 2*ispin
362  WRITE (file_name, '(A,I0,A)') trim(project_name)//"_LS_DM_SPIN_RE", ispin, "_RESTART.dm"
363  CALL dbcsr_get_info(rho_old(re)%matrix, distribution=dist)
364  CALL dbcsr_binary_read(file_name, distribution=dist, matrix_new=rho_old(re)%matrix)
365  cs_pos = dbcsr_checksum(rho_old(re)%matrix, pos=.true.)
366  IF (unit_nr > 0) THEN
367  WRITE (unit_nr, '(T2,A,E20.8)') "Read restart DM "//trim(file_name)//" with checksum: ", cs_pos
368  END IF
369  WRITE (file_name, '(A,I0,A)') trim(project_name)//"_LS_DM_SPIN_IM", ispin, "_RESTART.dm"
370  CALL dbcsr_get_info(rho_old(im)%matrix, distribution=dist)
371  CALL dbcsr_binary_read(file_name, distribution=dist, matrix_new=rho_old(im)%matrix)
372  cs_pos = dbcsr_checksum(rho_old(im)%matrix, pos=.true.)
373  IF (unit_nr > 0) THEN
374  WRITE (unit_nr, '(T2,A,E20.8)') "Read restart DM "//trim(file_name)//" with checksum: ", cs_pos
375  END IF
376  END DO
377  DO i = 1, SIZE(rho_new)
378  CALL dbcsr_copy(rho_new(i)%matrix, rho_old(i)%matrix)
379  END DO
380  CALL calc_update_rho_sparse(qs_env)
381  ELSE
382  CALL get_rtp(rtp=rtp, mos_old=mos_old)
383  CALL read_rt_mos_from_restart(mo_array, mos_old, atomic_kind_set, qs_kind_set, particle_set, para_env, &
384  id_nr, dft_control%multiplicity, dft_section)
385  CALL set_uniform_occupation_mo_array(mo_array, nspin)
386  DO ispin = 1, nspin
387  CALL calculate_density_matrix(mo_array(ispin), &
388  p_rmpv(ispin)%matrix)
389  END DO
390  END IF
391  END SELECT
392 
393  END SUBROUTINE get_restart_wfn
394 
395 ! **************************************************************************************************
396 !> \brief Set mo_array(ispin)%uniform_occupation after a restart
397 !> \param mo_array ...
398 !> \param nspin ...
399 !> \author Guillaume Le Breton (03.23)
400 ! **************************************************************************************************
401 
402  SUBROUTINE set_uniform_occupation_mo_array(mo_array, nspin)
403 
404  TYPE(mo_set_type), DIMENSION(:), POINTER :: mo_array
405  INTEGER :: nspin
406 
407  INTEGER :: ispin, mo
408  LOGICAL :: is_uniform
409 
410  DO ispin = 1, nspin
411  is_uniform = .true.
412  DO mo = 1, mo_array(ispin)%nmo
413  IF (mo_array(ispin)%occupation_numbers(mo) /= 0.0 .AND. &
414  mo_array(ispin)%occupation_numbers(mo) /= 1.0 .AND. &
415  mo_array(ispin)%occupation_numbers(mo) /= 2.0) &
416  is_uniform = .false.
417  END DO
418  mo_array(ispin)%uniform_occupation = is_uniform
419  END DO
420 
421  END SUBROUTINE set_uniform_occupation_mo_array
422 
423 ! **************************************************************************************************
424 !> \brief calculates the density from the complex MOs and passes the density to
425 !> qs_env.
426 !> \param qs_env ...
427 !> \author Florian Schiffmann (02.09)
428 ! **************************************************************************************************
429 
430  SUBROUTINE calc_update_rho(qs_env)
431 
432  TYPE(qs_environment_type), POINTER :: qs_env
433 
434  CHARACTER(len=*), PARAMETER :: routinen = 'calc_update_rho'
435  REAL(kind=dp), PARAMETER :: one = 1.0_dp, zero = 0.0_dp
436 
437  INTEGER :: handle, i, im, ncol, re
438  REAL(kind=dp) :: alpha
439  TYPE(cp_fm_type) :: mos_occ
440  TYPE(cp_fm_type), DIMENSION(:), POINTER :: mos_new
441  TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: rho_ao, rho_ao_im
442  TYPE(mo_set_type), DIMENSION(:), POINTER :: mos
443  TYPE(qs_ks_env_type), POINTER :: ks_env
444  TYPE(qs_rho_type), POINTER :: rho
445  TYPE(rt_prop_type), POINTER :: rtp
446 
447  CALL timeset(routinen, handle)
448 
449  NULLIFY (rho, ks_env, mos_new, rtp)
450  CALL get_qs_env(qs_env, &
451  ks_env=ks_env, &
452  rho=rho, &
453  rtp=rtp, &
454  mos=mos)
455  CALL get_rtp(rtp=rtp, mos_new=mos_new)
456  CALL qs_rho_get(rho_struct=rho, rho_ao=rho_ao)
457  DO i = 1, SIZE(mos_new)/2
458  re = 2*i - 1; im = 2*i
459  CALL dbcsr_set(rho_ao(i)%matrix, zero)
460  CALL cp_fm_get_info(mos_new(re), ncol_global=ncol)
461  CALL cp_fm_create(mos_occ, &
462  matrix_struct=mos(i)%mo_coeff%matrix_struct, &
463  name="mos_occ")
464  CALL cp_fm_to_fm(mos_new(re), mos_occ)
465  IF (mos(i)%uniform_occupation) THEN
466  alpha = 3*one - real(SIZE(mos_new)/2, dp)
467  CALL cp_fm_column_scale(mos_occ, mos(i)%occupation_numbers/alpha)
468  CALL cp_dbcsr_plus_fm_fm_t(sparse_matrix=rho_ao(i)%matrix, &
469  matrix_v=mos_occ, &
470  ncol=ncol, &
471  alpha=alpha)
472  ELSE
473  alpha = 1.0_dp
474  CALL cp_fm_column_scale(mos_occ, mos(i)%occupation_numbers/alpha)
475  CALL cp_dbcsr_plus_fm_fm_t(sparse_matrix=rho_ao(i)%matrix, &
476  matrix_v=mos_new(re), &
477  matrix_g=mos_occ, &
478  ncol=ncol, &
479  alpha=alpha)
480  END IF
481 
482  ! It is actually complex conjugate but i*i=-1 therefore it must be added
483  CALL cp_fm_to_fm(mos_new(im), mos_occ)
484  IF (mos(i)%uniform_occupation) THEN
485  alpha = 3*one - real(SIZE(mos_new)/2, dp)
486  CALL cp_fm_column_scale(mos_occ, mos(i)%occupation_numbers/alpha)
487  CALL cp_dbcsr_plus_fm_fm_t(sparse_matrix=rho_ao(i)%matrix, &
488  matrix_v=mos_occ, &
489  ncol=ncol, &
490  alpha=alpha)
491  ELSE
492  alpha = 1.0_dp
493  CALL cp_fm_column_scale(mos_occ, mos(i)%occupation_numbers/alpha)
494  CALL cp_dbcsr_plus_fm_fm_t(sparse_matrix=rho_ao(i)%matrix, &
495  matrix_v=mos_new(im), &
496  matrix_g=mos_occ, &
497  ncol=ncol, &
498  alpha=alpha)
499  END IF
500  CALL cp_fm_release(mos_occ)
501  END DO
502  CALL qs_rho_update_rho(rho, qs_env)
503 
504  IF (rtp%track_imag_density) THEN
505  CALL qs_rho_get(rho_struct=rho, rho_ao_im=rho_ao_im)
506  CALL calculate_p_imaginary(qs_env, rtp, rho_ao_im, keep_sparsity=.true.)
507  CALL qs_rho_set(rho, rho_ao_im=rho_ao_im)
508  END IF
509 
510  CALL qs_ks_did_change(ks_env, rho_changed=.true.)
511 
512  CALL timestop(handle)
513 
514  END SUBROUTINE calc_update_rho
515 
516 ! **************************************************************************************************
517 !> \brief Copies the density matrix back into the qs_env%rho%rho_ao
518 !> \param qs_env ...
519 !> \author Samuel Andermatt (3.14)
520 ! **************************************************************************************************
521 
522  SUBROUTINE calc_update_rho_sparse(qs_env)
523 
524  TYPE(qs_environment_type), POINTER :: qs_env
525 
526  CHARACTER(len=*), PARAMETER :: routinen = 'calc_update_rho_sparse'
527  REAL(kind=dp), PARAMETER :: zero = 0.0_dp
528 
529  INTEGER :: handle, ispin
530  TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: rho_ao, rho_ao_im, rho_new
531  TYPE(dft_control_type), POINTER :: dft_control
532  TYPE(qs_ks_env_type), POINTER :: ks_env
533  TYPE(qs_rho_type), POINTER :: rho
534  TYPE(rt_prop_type), POINTER :: rtp
535  TYPE(rtp_control_type), POINTER :: rtp_control
536 
537  NULLIFY (rho, ks_env, rtp, dft_control)
538  CALL timeset(routinen, handle)
539  CALL get_qs_env(qs_env, &
540  ks_env=ks_env, &
541  rho=rho, &
542  rtp=rtp, &
543  dft_control=dft_control)
544  rtp_control => dft_control%rtp_control
545  CALL get_rtp(rtp=rtp, rho_new=rho_new)
546  CALL qs_rho_get(rho_struct=rho, rho_ao=rho_ao)
547  IF (rtp%track_imag_density) CALL qs_rho_get(rho_struct=rho, rho_ao_im=rho_ao_im)
548  DO ispin = 1, SIZE(rho_ao)
549  CALL dbcsr_set(rho_ao(ispin)%matrix, zero)
550  CALL dbcsr_copy_into_existing(rho_ao(ispin)%matrix, rho_new(ispin*2 - 1)%matrix)
551  IF (rtp%track_imag_density) THEN
552  CALL dbcsr_copy_into_existing(rho_ao_im(ispin)%matrix, rho_new(ispin*2)%matrix)
553  END IF
554  END DO
555 
556  CALL qs_rho_update_rho(rho, qs_env)
557  CALL qs_ks_did_change(ks_env, rho_changed=.true.)
558 
559  CALL timestop(handle)
560 
561  END SUBROUTINE calc_update_rho_sparse
562 
563 ! **************************************************************************************************
564 !> \brief ...
565 !> \param qs_env ...
566 !> \param rtp ...
567 !> \param matrix_p_im ...
568 !> \param keep_sparsity ...
569 ! **************************************************************************************************
570  SUBROUTINE calculate_p_imaginary(qs_env, rtp, matrix_p_im, keep_sparsity)
571  TYPE(qs_environment_type), POINTER :: qs_env
572  TYPE(rt_prop_type), POINTER :: rtp
573  TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_p_im
574  LOGICAL, OPTIONAL :: keep_sparsity
575 
576  INTEGER :: i, im, ncol, re
577  LOGICAL :: my_keep_sparsity
578  REAL(kind=dp) :: alpha
579  TYPE(cp_fm_type), DIMENSION(:), POINTER :: mos_new, mos_occ
580  TYPE(mo_set_type), DIMENSION(:), POINTER :: mos
581 
582  CALL get_rtp(rtp=rtp, mos_new=mos_new)
583 
584  my_keep_sparsity = .false.
585  IF (PRESENT(keep_sparsity)) my_keep_sparsity = keep_sparsity
586  CALL get_qs_env(qs_env, mos=mos)
587  ALLOCATE (mos_occ(SIZE(mos)*2))
588 
589  DO i = 1, SIZE(mos_new)/2
590  re = 2*i - 1; im = 2*i
591  alpha = 3.0_dp - real(SIZE(matrix_p_im), dp)
592  CALL cp_fm_create(mos_occ(re), &
593  matrix_struct=mos(i)%mo_coeff%matrix_struct, &
594  name="mos_occ")
595  CALL cp_fm_create(mos_occ(im), &
596  matrix_struct=mos(i)%mo_coeff%matrix_struct, &
597  name="mos_occ")
598  CALL dbcsr_set(matrix_p_im(i)%matrix, 0.0_dp)
599  CALL cp_fm_get_info(mos_new(re), ncol_global=ncol)
600  CALL cp_fm_to_fm(mos_new(re), mos_occ(re))
601  CALL cp_fm_column_scale(mos_occ(re), mos(i)%occupation_numbers/alpha)
602  CALL cp_fm_to_fm(mos_new(im), mos_occ(im))
603  CALL cp_fm_column_scale(mos_occ(im), mos(i)%occupation_numbers/alpha)
604  CALL cp_dbcsr_plus_fm_fm_t(sparse_matrix=matrix_p_im(i)%matrix, &
605  matrix_v=mos_occ(im), &
606  matrix_g=mos_occ(re), &
607  ncol=ncol, &
608  keep_sparsity=my_keep_sparsity, &
609  alpha=2.0_dp*alpha, &
610  symmetry_mode=-1)
611  END DO
612  CALL cp_fm_release(mos_occ)
613 
614  END SUBROUTINE calculate_p_imaginary
615 
616 ! **************************************************************************************************
617 !> \brief ...
618 !> \param qs_env ...
619 !> \param rtp ...
620 ! **************************************************************************************************
621  SUBROUTINE write_rtp_mos_to_output_unit(qs_env, rtp)
622  TYPE(qs_environment_type), POINTER :: qs_env
623  TYPE(rt_prop_type), POINTER :: rtp
624 
625  CHARACTER(len=*), PARAMETER :: routinen = 'write_rtp_mos_to_output_unit'
626 
627  CHARACTER(LEN=10) :: spin
628  CHARACTER(LEN=2*default_string_length) :: name
629  INTEGER :: handle, i, ispin, nao, nelectron, nmo, &
630  nspins
631  LOGICAL :: print_eigvecs, print_mo_info
632  REAL(kind=dp) :: flexible_electron_count, maxocc, n_el_f
633  TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
634  TYPE(cp_fm_type), DIMENSION(:), POINTER :: mos_new
635  TYPE(cp_logger_type), POINTER :: logger
636  TYPE(mo_set_type) :: mo_set_rtp
637  TYPE(mo_set_type), DIMENSION(:), POINTER :: mos
638  TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
639  TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
640  TYPE(section_vals_type), POINTER :: dft_section, input
641 
642  NULLIFY (atomic_kind_set, particle_set, qs_kind_set, input, mos, dft_section)
643 
644  CALL timeset(routinen, handle)
645 
646  CALL get_qs_env(qs_env, &
647  atomic_kind_set=atomic_kind_set, &
648  qs_kind_set=qs_kind_set, &
649  particle_set=particle_set, &
650  input=input, &
651  mos=mos)
652  ! Quick return, if no printout of MO information is requested
653  dft_section => section_vals_get_subs_vals(input, "DFT")
654  CALL section_vals_val_get(dft_section, "PRINT%MO%EIGENVECTORS", l_val=print_eigvecs)
655 
656  NULLIFY (logger)
657  logger => cp_get_default_logger()
658  print_mo_info = (cp_print_key_should_output(logger%iter_info, &
659  dft_section, "PRINT%MO") /= 0) .OR. &
660  (qs_env%sim_step == 1)
661 
662  IF ((.NOT. print_mo_info) .OR. (.NOT. print_eigvecs)) THEN
663  CALL timestop(handle)
664  RETURN
665  END IF
666 
667  CALL get_rtp(rtp=rtp, mos_new=mos_new)
668 
669  nspins = SIZE(mos_new)/2
670 
671  DO ispin = 1, nspins
672  ! initiate mo_set
673  CALL get_mo_set(mo_set=mos(ispin), nao=nao, nmo=nmo, nelectron=nelectron, &
674  n_el_f=n_el_f, maxocc=maxocc, flexible_electron_count=flexible_electron_count)
675 
676  CALL allocate_mo_set(mo_set_rtp, &
677  nao=nao, &
678  nmo=nmo, &
679  nelectron=nelectron, &
680  n_el_f=n_el_f, &
681  maxocc=maxocc, &
682  flexible_electron_count=flexible_electron_count)
683 
684  WRITE (name, fmt="(A,I6)") "RTP MO SET, SPIN ", ispin
685  CALL init_mo_set(mo_set_rtp, fm_ref=mos_new(2*ispin - 1), name=name)
686 
687  IF (nspins > 1) THEN
688  IF (ispin == 1) THEN
689  spin = "ALPHA SPIN"
690  ELSE
691  spin = "BETA SPIN"
692  END IF
693  ELSE
694  spin = ""
695  END IF
696 
697  mo_set_rtp%occupation_numbers = mos(ispin)%occupation_numbers
698 
699  !loop for real (odd) and imaginary (even) parts
700  DO i = 1, 0, -1
701  CALL cp_fm_to_fm(mos_new(2*ispin - i), mo_set_rtp%mo_coeff)
702  CALL write_mo_set_to_output_unit(mo_set_rtp, atomic_kind_set, qs_kind_set, particle_set, &
703  dft_section, 4, 0, rtp=.true., spin=trim(spin), cpart=mod(i, 2), sim_step=qs_env%sim_step)
704  END DO
705 
706  CALL deallocate_mo_set(mo_set_rtp)
707  END DO
708 
709  CALL timestop(handle)
710 
711  END SUBROUTINE write_rtp_mos_to_output_unit
712 
713 ! **************************************************************************************************
714 !> \brief Write the time dependent amplitude of the MOs in real grid.
715 !> Very close to qs_scf_post_gpw/qs_scf_post_occ_cubes subroutine.
716 !> \param qs_env ...
717 !> \param rtp ...
718 !> \author Guillaume Le Breton (11.22)
719 ! **************************************************************************************************
720  SUBROUTINE write_rtp_mo_cubes(qs_env, rtp)
721  TYPE(qs_environment_type), POINTER :: qs_env
722  TYPE(rt_prop_type), POINTER :: rtp
723 
724  CHARACTER(LEN=*), PARAMETER :: routinen = 'write_rtp_mo_cubes'
725 
726  CHARACTER(LEN=default_path_length) :: filename, my_pos_cube, title
727  INTEGER :: handle, homo, i, ir, ispin, ivector, &
728  n_rep, nhomo, nlist, nspins, &
729  rt_time_step, unit_nr
730  INTEGER, DIMENSION(:), POINTER :: list, list_index
731  LOGICAL :: append_cube, do_kpoints, mpi_io
732  TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
733  TYPE(cell_type), POINTER :: cell
734  TYPE(cp_blacs_env_type), POINTER :: blacs_env
735  TYPE(cp_fm_type), DIMENSION(:), POINTER :: mos_new
736  TYPE(cp_fm_type), POINTER :: mo_coeff
737  TYPE(cp_logger_type), POINTER :: logger
738  TYPE(dft_control_type), POINTER :: dft_control
739  TYPE(mo_set_type), DIMENSION(:), POINTER :: mos
740  TYPE(mp_para_env_type), POINTER :: para_env
741  TYPE(particle_list_type), POINTER :: particles
742  TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
743  TYPE(pw_c1d_gs_type) :: wf_g
744  TYPE(pw_env_type), POINTER :: pw_env
745  TYPE(pw_pool_p_type), DIMENSION(:), POINTER :: pw_pools
746  TYPE(pw_pool_type), POINTER :: auxbas_pw_pool
747  TYPE(pw_r3d_rs_type) :: density_r, wf_r
748  TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
749  TYPE(qs_subsys_type), POINTER :: subsys
750  TYPE(section_vals_type), POINTER :: dft_section, input
751 
752  CALL timeset(routinen, handle)
753 
754  NULLIFY (logger, auxbas_pw_pool, pw_pools, pw_env)
755 
756  ! Get all the info from qs:
757  CALL get_qs_env(qs_env, do_kpoints=do_kpoints, &
758  input=input)
759 
760  ! Kill the run in the case of K points
761  IF (do_kpoints) THEN
762  cpabort("K points not handled yet for printing MO_CUBE")
763  END IF
764 
765  dft_section => section_vals_get_subs_vals(input, "DFT")
766  logger => cp_get_default_logger()
767 
768  ! Quick return if no print required
769  IF (.NOT. btest(cp_print_key_should_output(logger%iter_info, dft_section, &
770  "PRINT%MO_CUBES"), cp_p_file)) THEN
771  CALL timestop(handle)
772  RETURN
773  END IF
774 
775  CALL get_qs_env(qs_env, atomic_kind_set=atomic_kind_set, &
776  mos=mos, &
777  blacs_env=blacs_env, &
778  qs_kind_set=qs_kind_set, &
779  pw_env=pw_env, &
780  subsys=subsys, &
781  para_env=para_env, &
782  particle_set=particle_set, &
783  dft_control=dft_control)
784  CALL qs_subsys_get(subsys, particles=particles)
785 
786  nspins = dft_control%nspins
787  rt_time_step = qs_env%sim_step
788 
789  ! Setup the grids needed to compute a wavefunction given a vector
790  CALL pw_env_get(pw_env, auxbas_pw_pool=auxbas_pw_pool, &
791  pw_pools=pw_pools)
792  CALL auxbas_pw_pool%create_pw(wf_r)
793  CALL auxbas_pw_pool%create_pw(wf_g)
794  CALL auxbas_pw_pool%create_pw(density_r)
795  CALL get_rtp(rtp=rtp, mos_new=mos_new)
796 
797  DO ispin = 1, nspins
798  CALL get_mo_set(mo_set=mos(ispin), homo=homo)
799 
800  nhomo = section_get_ival(dft_section, "PRINT%MO_CUBES%NHOMO")
801  append_cube = section_get_lval(dft_section, "PRINT%MO_CUBES%APPEND")
802  my_pos_cube = "REWIND"
803  IF (append_cube) THEN
804  my_pos_cube = "APPEND"
805  END IF
806  CALL section_vals_val_get(dft_section, "PRINT%MO_CUBES%HOMO_LIST", n_rep_val=n_rep)
807  IF (n_rep > 0) THEN ! write the cubes of the list
808  nlist = 0
809  DO ir = 1, n_rep
810  NULLIFY (list)
811  CALL section_vals_val_get(dft_section, "PRINT%MO_CUBES%HOMO_LIST", i_rep_val=ir, &
812  i_vals=list)
813  IF (ASSOCIATED(list)) THEN
814  CALL reallocate(list_index, 1, nlist + SIZE(list))
815  DO i = 1, SIZE(list)
816  list_index(i + nlist) = list(i)
817  END DO
818  nlist = nlist + SIZE(list)
819  END IF
820  END DO
821  ELSE
822 
823  IF (nhomo == -1) nhomo = homo
824  nlist = homo - max(1, homo - nhomo + 1) + 1
825  ALLOCATE (list_index(nlist))
826  DO i = 1, nlist
827  list_index(i) = max(1, homo - nhomo + 1) + i - 1
828  END DO
829  END IF
830  DO i = 1, nlist
831  ivector = list_index(i)
832  CALL get_qs_env(qs_env=qs_env, &
833  atomic_kind_set=atomic_kind_set, &
834  qs_kind_set=qs_kind_set, &
835  cell=cell, &
836  particle_set=particle_set, &
837  pw_env=pw_env)
838 
839  ! density_r contains the density of the MOs
840  CALL pw_zero(density_r)
841  mo_coeff => mos_new(2*ispin - 1)!Real coeff
842  CALL calculate_wavefunction(mo_coeff, ivector, wf_r, wf_g, atomic_kind_set, qs_kind_set, &
843  cell, dft_control, particle_set, pw_env)
844  ! Adding the real part
845  CALL pw_multiply(density_r, wf_r, wf_r, 1.0_dp)
846 
847  mo_coeff => mos_new(2*ispin) !Im coeff
848  CALL calculate_wavefunction(mo_coeff, ivector, wf_r, wf_g, atomic_kind_set, qs_kind_set, &
849  cell, dft_control, particle_set, pw_env)
850  ! Adding the im part
851  CALL pw_multiply(density_r, wf_r, wf_r, 1.0_dp)
852 
853  WRITE (filename, '(a4,I5.5,a1,I1.1)') "WFN_", ivector, "_", ispin
854  mpi_io = .true.
855  unit_nr = cp_print_key_unit_nr(logger, input, "DFT%PRINT%MO_CUBES", extension=".cube", &
856  middle_name=trim(filename), file_position=my_pos_cube, log_filename=.false., &
857  mpi_io=mpi_io)
858  WRITE (title, *) "DENSITY ", ivector, " spin ", ispin, " i.e. HOMO - ", ivector - homo
859  CALL cp_pw_to_cube(density_r, unit_nr, title, particles=particles, &
860  stride=section_get_ivals(dft_section, "PRINT%MO_CUBES%STRIDE"), mpi_io=mpi_io)
861  CALL cp_print_key_finished_output(unit_nr, logger, input, "DFT%PRINT%MO_CUBES", mpi_io=mpi_io)
862  END DO
863  IF (ASSOCIATED(list_index)) DEALLOCATE (list_index)
864  END DO
865 
866  ! Deallocate grids needed to compute wavefunctions
867  CALL auxbas_pw_pool%give_back_pw(wf_r)
868  CALL auxbas_pw_pool%give_back_pw(wf_g)
869  CALL auxbas_pw_pool%give_back_pw(density_r)
870 
871  CALL timestop(handle)
872 
873  END SUBROUTINE write_rtp_mo_cubes
874 
875 END MODULE rt_propagation_utils
Define the atomic kind types and their sub types.
Handles all functions related to the CELL.
Definition: cell_types.F:15
methods related to the blacs parallel environment
Definition: cp_blacs_env.F:15
Defines control structures, which contain the parameters and the settings for the DFT-based calculati...
DBCSR operations in CP2K.
subroutine, public cp_dbcsr_plus_fm_fm_t(sparse_matrix, matrix_v, matrix_g, ncol, alpha, keep_sparsity, symmetry_mode)
performs the multiplication sparse_matrix+dense_mat*dens_mat^T if matrix_g is not explicitly given,...
basic linear algebra operations for full matrices
subroutine, public cp_fm_column_scale(matrixa, scaling)
scales column i of matrix a with scaling(i)
represent a full matrix distributed on many processors
Definition: cp_fm_types.F:15
subroutine, public cp_fm_get_info(matrix, name, nrow_global, ncol_global, nrow_block, ncol_block, nrow_local, ncol_local, row_indices, col_indices, local_data, context, nrow_locals, ncol_locals, matrix_struct, para_env)
returns all kind of information about the full matrix
Definition: cp_fm_types.F:1016
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
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
various routines to log and control the output. The idea is that decisions about where to log should ...
recursive integer function, public cp_logger_get_default_unit_nr(logger, local, skip_not_ionode)
asks the default unit number of the given logger. try to use cp_logger_get_unit_nr
integer function, public cp_logger_get_default_io_unit(logger)
returns the unit nr for the ionode (-1 on all other processors) skips as well checks if the procs cal...
type(cp_logger_type) function, pointer, public cp_get_default_logger()
returns the default logger
routines to handle the output, The idea is to remove the decision of wheter to output and what to out...
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)
...
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,...
integer, parameter, public cp_p_file
integer function, public cp_print_key_should_output(iteration_info, basis_section, print_key_path, used_print_key, first_time)
returns what should be done with the given property if btest(res,cp_p_store) then the property should...
A wrapper around pw_to_cube() which accepts particle_list_type.
subroutine, public cp_pw_to_cube(pw, unit_nr, title, particles, stride, zero_tails, silent, mpi_io)
...
collects all constants needed in input so that they can be used without circular dependencies
integer, parameter, public use_restart_wfn
integer, parameter, public use_rt_restart
objects that represent the structure of input sections and the data contained in an input section
integer function, dimension(:), pointer, public section_get_ivals(section_vals, keyword_name)
...
integer function, public section_get_ival(section_vals, keyword_name)
...
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
subroutine, public section_vals_val_get(section_vals, keyword_name, i_rep_section, i_rep_val, n_rep_val, val, l_val, i_val, r_val, c_val, l_vals, i_vals, r_vals, c_vals, explicit)
returns the requested value
logical function, public section_get_lval(section_vals, keyword_name)
...
Defines the basic variable types.
Definition: kinds.F:23
integer, parameter, public dp
Definition: kinds.F:34
integer, parameter, public default_string_length
Definition: kinds.F:57
integer, parameter, public default_path_length
Definition: kinds.F:58
An array-based list which grows on demand. When the internal array is full, a new array of twice the ...
Definition: list.F:24
Definition of mathematical constants and functions.
Definition: mathconstants.F:16
real(kind=dp), parameter, public zero
Utility routines for the memory handling.
Interface to the message passing library MPI.
Provides Cartesian and spherical orbital pointers and indices.
integer, dimension(:), allocatable, public ncoset
represent a simple array based list of the given type
Define the data structure for the particle information.
container for various plainwaves related things
Definition: pw_env_types.F:14
subroutine, public pw_env_get(pw_env, pw_pools, cube_info, gridlevel_info, auxbas_pw_pool, auxbas_grid, auxbas_rs_desc, auxbas_rs_grid, rs_descs, rs_grids, xc_pw_pool, vdw_pw_pool, poisson_env, interp_section)
returns the various attributes of the pw env
Definition: pw_env_types.F:113
Manages a pool of grids (to be used for example as tmp objects), but can also be used to instantiate ...
Definition: pw_pool_types.F:24
Calculate the plane wave density by collocating the primitive Gaussian functions (pgf).
subroutine, public calculate_wavefunction(mo_vectors, ivector, rho, rho_gspace, atomic_kind_set, qs_kind_set, cell, dft_control, particle_set, pw_env, basis_type, external_vector)
maps a given wavefunction on the grid
collects routines that calculate density matrices
Calculation of Overlap and Hamiltonian matrices in DFTB.
subroutine, public build_dftb_overlap(qs_env, nderivative, matrix_s)
...
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.
Define the quickstep kind type and their sub types.
Definition: qs_kind_types.F:23
subroutine, public qs_ks_did_change(ks_env, s_mstruct_changed, rho_changed, potential_changed, full_reset)
tells that some of the things relevant to the ks calculation did change. has to be called when change...
Definition: qs_ks_types.F:919
Definition and initialisation of the mo data type.
Definition: qs_mo_io.F:21
subroutine, public read_rt_mos_from_restart(mo_array, rt_mos, atomic_kind_set, qs_kind_set, particle_set, para_env, id_nr, multiplicity, dft_section)
...
Definition: qs_mo_io.F:591
subroutine, public write_mo_set_to_output_unit(mo_set, atomic_kind_set, qs_kind_set, particle_set, dft_section, before, kpoint, final_mos, spin, solver_method, rtp, cpart, sim_step, umo_set)
Write MO information to output file (eigenvalues, occupation numbers, coefficients)
Definition: qs_mo_io.F:995
subroutine, public read_mo_set_from_restart(mo_array, atomic_kind_set, qs_kind_set, particle_set, para_env, id_nr, multiplicity, dft_section, natom_mismatch, cdft, out_unit)
...
Definition: qs_mo_io.F:495
Definition and initialisation of the mo data type.
Definition: qs_mo_types.F:22
subroutine, public allocate_mo_set(mo_set, nao, nmo, nelectron, n_el_f, maxocc, flexible_electron_count)
Allocates a mo set and partially initializes it (nao,nmo,nelectron, and flexible_electron_count are v...
Definition: qs_mo_types.F:206
subroutine, public deallocate_mo_set(mo_set)
Deallocate a wavefunction data structure.
Definition: qs_mo_types.F:352
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
subroutine, public init_mo_set(mo_set, fm_pool, fm_ref, fm_struct, name)
initializes an allocated mo_set. eigenvalues, mo_coeff, occupation_numbers are valid only after this ...
Definition: qs_mo_types.F:245
Define the neighbor list data types and the corresponding functionality.
Calculation of overlap matrix, its derivatives and forces.
Definition: qs_overlap.F:19
subroutine, public build_overlap_matrix(ks_env, matrix_s, matrixkp_s, matrix_name, nderivative, basis_type_a, basis_type_b, sab_nl, calculate_forces, matrix_p, matrixkp_p)
Calculation of the overlap matrix over Cartesian Gaussian functions.
Definition: qs_overlap.F:120
methods of the rho structure (defined in qs_rho_types)
subroutine, public qs_rho_update_rho(rho_struct, qs_env, rho_xc_external, local_rho_set, task_list_external, task_list_external_soft, pw_env_external, para_env_external)
updates rho_r and rho_g to the rhorho_ao. if use_kinetic_energy_density also computes tau_r and tau_g...
superstucture that hold various representations of the density and keeps track of which ones are vali...
Definition: qs_rho_types.F:18
subroutine, public qs_rho_set(rho_struct, rho_ao, rho_ao_im, rho_ao_kp, rho_ao_im_kp, rho_r, drho_r, rho_g, drho_g, tau_r, tau_g, rho_r_valid, drho_r_valid, rho_g_valid, drho_g_valid, tau_r_valid, tau_g_valid, tot_rho_r, tot_rho_g, rho_r_sccs, soft_valid, complex_rho_ao)
...
Definition: qs_rho_types.F:308
subroutine, public qs_rho_get(rho_struct, rho_ao, rho_ao_im, rho_ao_kp, rho_ao_im_kp, rho_r, drho_r, rho_g, drho_g, tau_r, tau_g, rho_r_valid, drho_r_valid, rho_g_valid, drho_g_valid, tau_r_valid, tau_g_valid, tot_rho_r, tot_rho_g, rho_r_sccs, soft_valid, complex_rho_ao)
returns info about the density described by this object. If some representation is not available an e...
Definition: qs_rho_types.F:229
Does all kind of post scf calculations for GPW/GAPW.
subroutine, public wfn_mix(mos, particle_set, dft_section, qs_kind_set, para_env, output_unit, unoccupied_orbs, scf_env, matrix_s, marked_states, for_rtp)
writes a new 'mixed' set of mos to restart file, without touching the current MOs
types that represent a quickstep subsys
subroutine, public qs_subsys_get(subsys, atomic_kinds, atomic_kind_set, particles, particle_set, local_particles, molecules, molecule_set, molecule_kinds, molecule_kind_set, local_molecules, para_env, colvar_p, shell_particles, core_particles, gci, multipoles, natom, nparticle, ncore, nshell, nkind, atprop, virial, results, cell, cell_ref, use_ref_cell, energy, force, qs_kind_set, cp_subsys, nelectron_total, nelectron_spin)
...
Types and set_get for real time propagation depending on runtype and diagonalization method different...
subroutine, public get_rtp(rtp, exp_H_old, exp_H_new, H_last_iter, rho_old, rho_next, rho_new, mos, mos_new, mos_old, mos_next, S_inv, S_half, S_minus_half, B_mat, C_mat, propagator_matrix, mixing, mixing_factor, S_der, dt, nsteps, SinvH, SinvH_imag, SinvB, admm_mos)
...
Routines needed for EMD.
subroutine, public calc_update_rho_sparse(qs_env)
Copies the density matrix back into the qs_envrhorho_ao.
subroutine, public calc_s_derivs(qs_env)
Calculates dS/dR respectily the velocity weighted derivatves only needed for ehrenfest MD.
subroutine, public write_rtp_mos_to_output_unit(qs_env, rtp)
...
subroutine, public write_rtp_mo_cubes(qs_env, rtp)
Write the time dependent amplitude of the MOs in real grid. Very close to qs_scf_post_gpw/qs_scf_post...
subroutine, public calculate_p_imaginary(qs_env, rtp, matrix_p_im, keep_sparsity)
...
subroutine, public calc_update_rho(qs_env)
calculates the density from the complex MOs and passes the density to qs_env.
subroutine, public get_restart_wfn(qs_env)
reads the restart file. At the moment only SCF (means only real)