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qs_vcd_utils.F
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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
8MODULE qs_vcd_utils
9 USE cell_types, ONLY: cell_type
10 USE commutator_rpnl, ONLY: build_com_mom_nl
11 USE cp_control_types, ONLY: dft_control_type
12 USE cp_dbcsr_api, ONLY: dbcsr_copy,&
13 dbcsr_create,&
14 dbcsr_init_p,&
15 dbcsr_p_type,&
16 dbcsr_set,&
17 dbcsr_type_antisymmetric,&
18 dbcsr_type_no_symmetry
19 USE cp_dbcsr_cp2k_link, ONLY: cp_dbcsr_alloc_block_from_nbl
20 USE cp_dbcsr_operations, ONLY: dbcsr_allocate_matrix_set,&
21 dbcsr_deallocate_matrix_set
22 USE cp_files, ONLY: close_file,&
23 open_file
24 USE cp_fm_types, ONLY: cp_fm_create,&
25 cp_fm_get_info,&
26 cp_fm_get_submatrix,&
27 cp_fm_release,&
28 cp_fm_set_submatrix,&
29 cp_fm_type
30 USE cp_log_handling, ONLY: cp_get_default_logger,&
31 cp_logger_get_default_io_unit,&
32 cp_logger_type,&
33 cp_to_string
34 USE cp_output_handling, ONLY: cp_p_file,&
35 cp_print_key_finished_output,&
36 cp_print_key_generate_filename,&
37 cp_print_key_should_output,&
38 cp_print_key_unit_nr
39 USE cp_result_methods, ONLY: get_results
40 USE cp_result_types, ONLY: cp_result_type
41 USE input_constants, ONLY: use_mom_ref_user
42 USE input_section_types, ONLY: section_vals_get_subs_vals,&
43 section_vals_type,&
44 section_vals_val_get
45 USE kinds, ONLY: default_path_length,&
46 default_string_length,&
47 dp
48 USE message_passing, ONLY: mp_para_env_type
49 USE molecule_types, ONLY: molecule_type
50 USE moments_utils, ONLY: get_reference_point
51 USE orbital_pointers, ONLY: init_orbital_pointers
52 USE particle_types, ONLY: particle_type
53 USE qs_dcdr_utils, ONLY: dcdr_env_cleanup,&
54 dcdr_env_init
55 USE qs_environment_types, ONLY: get_qs_env,&
56 qs_environment_type
57 USE qs_kind_types, ONLY: qs_kind_type
58 USE qs_ks_types, ONLY: qs_ks_env_type
59 USE qs_linres_types, ONLY: vcd_env_type
60 USE qs_mo_types, ONLY: get_mo_set,&
61 mo_set_type
62 USE qs_moments, ONLY: build_local_moments_der_matrix
63 USE qs_neighbor_list_types, ONLY: neighbor_list_set_p_type
64 USE qs_operators_ao, ONLY: build_lin_mom_matrix
65 USE qs_vcd_ao, ONLY: build_com_rpnl_r,&
66 build_matrix_hr_rh
67 USE string_utilities, ONLY: xstring
68#include "./base/base_uses.f90"
69
70 IMPLICIT NONE
71
72 PRIVATE
73 PUBLIC :: vcd_env_cleanup, vcd_env_init
74 PUBLIC :: vcd_read_restart, vcd_write_restart
75 PUBLIC :: vcd_print
76
77 CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'qs_vcd_utils'
78
79 REAL(dp), DIMENSION(3, 3, 3), PARAMETER :: Levi_Civita = reshape([ &
80 0.0_dp, 0.0_dp, 0.0_dp, 0.0_dp, 0.0_dp, -1.0_dp, 0.0_dp, 1.0_dp, 0.0_dp, &
81 0.0_dp, 0.0_dp, 1.0_dp, 0.0_dp, 0.0_dp, 0.0_dp, -1.0_dp, 0.0_dp, 0.0_dp, &
82 0.0_dp, -1.0_dp, 0.0_dp, 1.0_dp, 0.0_dp, 0.0_dp, 0.0_dp, 0.0_dp, 0.0_dp], [3, 3, 3])
83
84CONTAINS
85
86! *****************************************************************************
87!> \brief Initialize the vcd environment
88!> \param vcd_env ...
89!> \param qs_env ...
90!> \author Edward Ditler
91! **************************************************************************************************
92 SUBROUTINE vcd_env_init(vcd_env, qs_env)
93 TYPE(vcd_env_type), TARGET :: vcd_env
94 TYPE(qs_environment_type), POINTER :: qs_env
95
96 CHARACTER(LEN=*), PARAMETER :: routinen = 'vcd_env_init'
97
98 INTEGER :: handle, i, idir, ispin, j, natom, &
99 nspins, output_unit, reference, &
100 unit_number
101 LOGICAL :: explicit
102 REAL(kind=dp), DIMENSION(:), POINTER :: ref_point
103 TYPE(cell_type), POINTER :: cell
104 TYPE(cp_logger_type), POINTER :: logger
105 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_ks
106 TYPE(dft_control_type), POINTER :: dft_control
107 TYPE(neighbor_list_set_p_type), DIMENSION(:), &
108 POINTER :: sab_all, sab_orb, sap_ppnl
109 TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
110 TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
111 TYPE(qs_ks_env_type), POINTER :: ks_env
112 TYPE(section_vals_type), POINTER :: lr_section, vcd_section
113
114 CALL timeset(routinen, handle)
115 vcd_env%do_mfp = .false.
116
117 ! Set up the logger
118 NULLIFY (logger, vcd_section, lr_section)
119 logger => cp_get_default_logger()
120 vcd_section => section_vals_get_subs_vals(qs_env%input, "PROPERTIES%LINRES%VCD")
121 vcd_env%output_unit = cp_print_key_unit_nr(logger, vcd_section, "PRINT%VCD", &
122 extension=".data", middle_name="vcd", log_filename=.false., &
123 file_position="REWIND", file_status="REPLACE")
124
125 lr_section => section_vals_get_subs_vals(qs_env%input, "PROPERTIES%LINRES")
126 output_unit = cp_print_key_unit_nr(logger, lr_section, "PRINT%PROGRAM_RUN_INFO", &
127 extension=".linresLog")
128 unit_number = cp_print_key_unit_nr(logger, lr_section, "PRINT%PROGRAM_RUN_INFO", extension=".linresLog")
129
130 ! We can't run a NVPT/MFPT calculation without the coefficients dC/dR.
131 CALL dcdr_env_init(vcd_env%dcdr_env, qs_env)
132 ! vcd_env%dcdr_env%output_unit = vcd_env%output_unit
133
134 IF (output_unit > 0) THEN
135 WRITE (output_unit, "(/,T20,A,/)") "*** Start NVPT/MFPT calculation ***"
136 END IF
137
138 ! Just to make sure. The memory requirements are tiny.
139 CALL init_orbital_pointers(12)
140
141 CALL section_vals_val_get(vcd_section, "DISTRIBUTED_ORIGIN", l_val=vcd_env%distributed_origin)
142 CALL section_vals_val_get(vcd_section, "ORIGIN_DEPENDENT_MFP", l_val=vcd_env%origin_dependent_op_mfp)
143
144 ! Reference point
145 vcd_env%magnetic_origin = 0._dp
146 vcd_env%spatial_origin = 0._dp
147 ! Get the magnetic origin from the input
148 CALL section_vals_val_get(vcd_section, "MAGNETIC_ORIGIN", i_val=reference)
149 CALL section_vals_val_get(vcd_section, "MAGNETIC_ORIGIN_REFERENCE", explicit=explicit)
150 IF (explicit) THEN
151 CALL section_vals_val_get(vcd_section, "MAGNETIC_ORIGIN_REFERENCE", r_vals=ref_point)
152 ELSE
153 IF (reference == use_mom_ref_user) THEN
154 cpabort("User-defined reference point should be given explicitly")
155 END IF
156 END IF
157
158 CALL get_reference_point(rpoint=vcd_env%magnetic_origin, qs_env=qs_env, &
159 reference=reference, &
160 ref_point=ref_point)
161
162 ! Get the spatial origin from the input
163 CALL section_vals_val_get(vcd_section, "SPATIAL_ORIGIN", i_val=reference)
164 CALL section_vals_val_get(vcd_section, "SPATIAL_ORIGIN_REFERENCE", explicit=explicit)
165 IF (explicit) THEN
166 CALL section_vals_val_get(vcd_section, "SPATIAL_ORIGIN_REFERENCE", r_vals=ref_point)
167 ELSE
168 IF (reference == use_mom_ref_user) THEN
169 cpabort("User-defined reference point should be given explicitly")
170 END IF
171 END IF
172
173 CALL get_reference_point(rpoint=vcd_env%spatial_origin, qs_env=qs_env, &
174 reference=reference, &
175 ref_point=ref_point)
176
177 IF (vcd_env%distributed_origin .AND. any(vcd_env%magnetic_origin /= vcd_env%spatial_origin)) THEN
178 cpwarn("The magnetic and spatial origins don't match")
179 ! This is fine for NVP but will give unphysical results for MFP.
180 END IF
181
182 IF (vcd_env%output_unit > 0) WRITE (vcd_env%output_unit, "(A,3F10.6)") &
183 'The reference point is', vcd_env%dcdr_env%ref_point
184 IF (vcd_env%output_unit > 0) WRITE (vcd_env%output_unit, "(A,3F10.6)") &
185 'The magnetic origin is', vcd_env%magnetic_origin
186 IF (vcd_env%output_unit > 0) WRITE (vcd_env%output_unit, "(A,3F10.6)") &
187 'The velocity origin is', vcd_env%spatial_origin
188
189 vcd_env%magnetic_origin_atom = vcd_env%magnetic_origin
190 vcd_env%spatial_origin_atom = vcd_env%spatial_origin
191
192 CALL get_qs_env(qs_env=qs_env, &
193 ks_env=ks_env, &
194 dft_control=dft_control, &
195 sab_orb=sab_orb, &
196 sab_all=sab_all, &
197 sap_ppnl=sap_ppnl, &
198 particle_set=particle_set, &
199 matrix_ks=matrix_ks, &
200 cell=cell, &
201 qs_kind_set=qs_kind_set)
202
203 natom = SIZE(particle_set)
204 nspins = dft_control%nspins
205
206 ALLOCATE (vcd_env%apt_el_nvpt(3, 3, natom))
207 ALLOCATE (vcd_env%apt_nuc_nvpt(3, 3, natom))
208 ALLOCATE (vcd_env%apt_total_nvpt(3, 3, natom))
209 ALLOCATE (vcd_env%aat_atom_nvpt(3, 3, natom))
210 ALLOCATE (vcd_env%aat_atom_mfp(3, 3, natom))
211 vcd_env%apt_el_nvpt = 0._dp
212 vcd_env%apt_nuc_nvpt = 0._dp
213 vcd_env%apt_total_nvpt = 0._dp
214 vcd_env%aat_atom_nvpt = 0._dp
215 vcd_env%aat_atom_mfp = 0._dp
216
217 ALLOCATE (vcd_env%dCV(nspins))
218 ALLOCATE (vcd_env%dCV_prime(nspins))
219 ALLOCATE (vcd_env%op_dV(nspins))
220 ALLOCATE (vcd_env%op_dB(nspins))
221 DO ispin = 1, nspins
222 CALL cp_fm_create(vcd_env%dCV(ispin), vcd_env%dcdr_env%likemos_fm_struct(1)%struct, set_zero=.true.)
223 CALL cp_fm_create(vcd_env%dCV_prime(ispin), vcd_env%dcdr_env%likemos_fm_struct(1)%struct, set_zero=.true.)
224 CALL cp_fm_create(vcd_env%op_dV(ispin), vcd_env%dcdr_env%likemos_fm_struct(1)%struct, set_zero=.true.)
225 CALL cp_fm_create(vcd_env%op_dB(ispin), vcd_env%dcdr_env%likemos_fm_struct(1)%struct, set_zero=.true.)
226 END DO
227
228 ALLOCATE (vcd_env%dCB(3))
229 ALLOCATE (vcd_env%dCB_prime(3))
230 DO i = 1, 3
231 CALL cp_fm_create(vcd_env%dCB(i), vcd_env%dcdr_env%likemos_fm_struct(1)%struct, set_zero=.true.)
232 CALL cp_fm_create(vcd_env%dCB_prime(i), vcd_env%dcdr_env%likemos_fm_struct(1)%struct, set_zero=.true.)
233 END DO
234
235 ! DBCSR matrices
236 CALL dbcsr_allocate_matrix_set(vcd_env%moments_der, 9, 3)
237 CALL dbcsr_allocate_matrix_set(vcd_env%moments_der_right, 9, 3)
238 CALL dbcsr_allocate_matrix_set(vcd_env%moments_der_left, 9, 3)
239 CALL dbcsr_allocate_matrix_set(vcd_env%matrix_difdip2, 3, 3)
240 CALL dbcsr_allocate_matrix_set(vcd_env%matrix_dSdV, 3)
241 CALL dbcsr_allocate_matrix_set(vcd_env%matrix_dSdB, 3)
242 CALL dbcsr_allocate_matrix_set(vcd_env%matrix_hxc_dsdv, nspins)
243
244 CALL dbcsr_allocate_matrix_set(vcd_env%hcom, 3)
245 CALL dbcsr_allocate_matrix_set(vcd_env%matrix_rcomr, 3, 3)
246 CALL dbcsr_allocate_matrix_set(vcd_env%matrix_rrcom, 3, 3)
247 CALL dbcsr_allocate_matrix_set(vcd_env%matrix_dcom, 3, 3)
248 CALL dbcsr_allocate_matrix_set(vcd_env%matrix_hr, nspins, 3)
249 CALL dbcsr_allocate_matrix_set(vcd_env%matrix_rh, nspins, 3)
250 CALL dbcsr_allocate_matrix_set(vcd_env%matrix_drpnl, 3)
251 CALL dbcsr_allocate_matrix_set(vcd_env%dipvel_ao, 3)
252 CALL dbcsr_allocate_matrix_set(vcd_env%dipvel_ao_delta, 3)
253 CALL dbcsr_allocate_matrix_set(vcd_env%matrix_rxrv, 3)
254 CALL dbcsr_allocate_matrix_set(vcd_env%matrix_r_rxvr, 3, 3)
255 CALL dbcsr_allocate_matrix_set(vcd_env%matrix_rxvr_r, 3, 3)
256 CALL dbcsr_allocate_matrix_set(vcd_env%matrix_r_doublecom, 3, 3)
257
258 CALL dbcsr_allocate_matrix_set(vcd_env%matrix_nosym_temp_33, 3, 3)
259 CALL dbcsr_allocate_matrix_set(vcd_env%matrix_nosym_temp2_33, 3, 3)
260 DO i = 1, 9 ! x, y, z, xx, xy, xz, yy, yz, zz
261 DO idir = 1, 3 ! d/dx, d/dy, d/dz
262 CALL dbcsr_init_p(vcd_env%moments_der(i, idir)%matrix)
263 CALL dbcsr_init_p(vcd_env%moments_der_right(i, idir)%matrix)
264 CALL dbcsr_init_p(vcd_env%moments_der_left(i, idir)%matrix)
265
266 CALL dbcsr_create(vcd_env%moments_der(i, idir)%matrix, template=matrix_ks(1)%matrix, &
267 matrix_type=dbcsr_type_antisymmetric)
268 CALL cp_dbcsr_alloc_block_from_nbl(vcd_env%moments_der(i, idir)%matrix, sab_orb)
269 CALL dbcsr_set(vcd_env%moments_der(i, idir)%matrix, 0.0_dp)
270
271 ! And the ones which will be multiplied by delta_(mu/nu)
272 CALL dbcsr_copy(vcd_env%moments_der_right(i, idir)%matrix, &
273 vcd_env%dcdr_env%matrix_nosym_temp(1)%matrix)
274 CALL dbcsr_copy(vcd_env%moments_der_left(i, idir)%matrix, &
275 vcd_env%dcdr_env%matrix_nosym_temp(1)%matrix)
276 END DO
277 END DO
278
279 DO i = 1, 3
280 DO j = 1, 3
281 CALL dbcsr_init_p(vcd_env%matrix_difdip2(i, j)%matrix)
282 CALL dbcsr_copy(vcd_env%matrix_difdip2(i, j)%matrix, vcd_env%dcdr_env%matrix_nosym_temp(1)%matrix)
283 CALL dbcsr_set(vcd_env%matrix_difdip2(i, j)%matrix, 0.0_dp)
284
285 CALL dbcsr_init_p(vcd_env%matrix_nosym_temp_33(i, j)%matrix)
286 CALL dbcsr_create(vcd_env%matrix_nosym_temp_33(i, j)%matrix, template=matrix_ks(1)%matrix, &
287 matrix_type=dbcsr_type_no_symmetry)
288 CALL cp_dbcsr_alloc_block_from_nbl(vcd_env%matrix_nosym_temp_33(i, j)%matrix, sab_all)
289 CALL dbcsr_set(vcd_env%matrix_nosym_temp_33(i, j)%matrix, 0._dp)
290
291 CALL dbcsr_init_p(vcd_env%matrix_nosym_temp2_33(i, j)%matrix)
292 CALL dbcsr_create(vcd_env%matrix_nosym_temp2_33(i, j)%matrix, template=matrix_ks(1)%matrix, &
293 matrix_type=dbcsr_type_no_symmetry)
294 CALL cp_dbcsr_alloc_block_from_nbl(vcd_env%matrix_nosym_temp2_33(i, j)%matrix, sab_all)
295 CALL dbcsr_set(vcd_env%matrix_nosym_temp2_33(i, j)%matrix, 0._dp)
296
297 END DO
298 CALL dbcsr_init_p(vcd_env%matrix_dSdV(i)%matrix)
299 CALL dbcsr_copy(vcd_env%matrix_dSdV(i)%matrix, vcd_env%dcdr_env%matrix_nosym_temp(1)%matrix)
300 CALL dbcsr_init_p(vcd_env%matrix_dSdB(i)%matrix)
301 CALL dbcsr_copy(vcd_env%matrix_dSdB(i)%matrix, vcd_env%dcdr_env%matrix_nosym_temp(1)%matrix)
302 END DO
303
304 DO ispin = 1, nspins
305 CALL dbcsr_init_p(vcd_env%matrix_hxc_dsdv(ispin)%matrix)
306 CALL dbcsr_copy(vcd_env%matrix_hxc_dsdv(ispin)%matrix, vcd_env%dcdr_env%matrix_nosym_temp(1)%matrix)
307 END DO
308
309 ! Things for op_dV
310 ! lin_mom
311 DO i = 1, 3
312 CALL dbcsr_init_p(vcd_env%dipvel_ao(i)%matrix)
313 CALL dbcsr_copy(vcd_env%dipvel_ao(i)%matrix, vcd_env%dcdr_env%matrix_nosym_temp(1)%matrix)
314
315 CALL dbcsr_init_p(vcd_env%dipvel_ao_delta(i)%matrix)
316 CALL dbcsr_copy(vcd_env%dipvel_ao_delta(i)%matrix, vcd_env%dcdr_env%matrix_nosym_temp(1)%matrix)
317 END DO
318
319 ! [V, r]
320 DO i = 1, 3
321 CALL dbcsr_init_p(vcd_env%hcom(i)%matrix)
322 CALL dbcsr_create(vcd_env%hcom(i)%matrix, template=matrix_ks(1)%matrix, &
323 matrix_type=dbcsr_type_antisymmetric)
324 CALL cp_dbcsr_alloc_block_from_nbl(vcd_env%hcom(i)%matrix, sab_orb)
325
326 CALL dbcsr_init_p(vcd_env%matrix_rxrv(i)%matrix)
327 CALL dbcsr_create(vcd_env%matrix_rxrv(i)%matrix, template=matrix_ks(1)%matrix, &
328 matrix_type=dbcsr_type_antisymmetric)
329 CALL cp_dbcsr_alloc_block_from_nbl(vcd_env%matrix_rxrv(i)%matrix, sab_orb)
330
331 DO j = 1, 3
332 CALL dbcsr_init_p(vcd_env%matrix_rcomr(i, j)%matrix)
333 CALL dbcsr_copy(vcd_env%matrix_rcomr(i, j)%matrix, vcd_env%dcdr_env%matrix_nosym_temp(1)%matrix)
334 CALL dbcsr_init_p(vcd_env%matrix_rrcom(i, j)%matrix)
335 CALL dbcsr_copy(vcd_env%matrix_rrcom(i, j)%matrix, vcd_env%dcdr_env%matrix_nosym_temp(1)%matrix)
336 CALL dbcsr_init_p(vcd_env%matrix_dcom(i, j)%matrix)
337 CALL dbcsr_copy(vcd_env%matrix_dcom(i, j)%matrix, matrix_ks(1)%matrix)
338 CALL dbcsr_set(vcd_env%matrix_dcom(i, j)%matrix, 0._dp)
339
340 CALL dbcsr_init_p(vcd_env%matrix_r_rxvr(i, j)%matrix)
341 CALL dbcsr_copy(vcd_env%matrix_r_rxvr(i, j)%matrix, vcd_env%dcdr_env%matrix_nosym_temp(1)%matrix)
342 CALL dbcsr_set(vcd_env%matrix_r_rxvr(i, j)%matrix, 0._dp)
343
344 CALL dbcsr_init_p(vcd_env%matrix_rxvr_r(i, j)%matrix)
345 CALL dbcsr_copy(vcd_env%matrix_rxvr_r(i, j)%matrix, vcd_env%dcdr_env%matrix_nosym_temp(1)%matrix)
346 CALL dbcsr_set(vcd_env%matrix_rxvr_r(i, j)%matrix, 0._dp)
347
348 CALL dbcsr_init_p(vcd_env%matrix_r_doublecom(i, j)%matrix)
349 CALL dbcsr_copy(vcd_env%matrix_r_doublecom(i, j)%matrix, vcd_env%dcdr_env%matrix_nosym_temp(1)%matrix)
350 CALL dbcsr_set(vcd_env%matrix_r_doublecom(i, j)%matrix, 0._dp)
351 END DO
352 END DO
353
354 ! matrix_hr: nonsymmetric dbcsr matrix
355 DO ispin = 1, nspins
356 DO i = 1, 3
357 CALL dbcsr_init_p(vcd_env%matrix_hr(ispin, i)%matrix)
358 CALL dbcsr_copy(vcd_env%matrix_hr(ispin, i)%matrix, vcd_env%dcdr_env%matrix_nosym_temp(1)%matrix)
359
360 CALL dbcsr_init_p(vcd_env%matrix_rh(ispin, i)%matrix)
361 CALL dbcsr_copy(vcd_env%matrix_rh(ispin, i)%matrix, vcd_env%dcdr_env%matrix_nosym_temp(1)%matrix)
362 END DO
363 END DO
364
365 ! drpnl for the operator
366 DO i = 1, 3
367 CALL dbcsr_init_p(vcd_env%matrix_drpnl(i)%matrix)
368 CALL dbcsr_copy(vcd_env%matrix_drpnl(i)%matrix, vcd_env%dcdr_env%matrix_nosym_temp(1)%matrix)
369 END DO
370
371 ! NVP matrices
372 ! hr matrices
373 CALL build_matrix_hr_rh(vcd_env, qs_env, [0._dp, 0._dp, 0._dp])
374
375 ! commutator terms
376 ! - [V, r]
377 CALL build_com_mom_nl(qs_kind_set, sab_orb, sap_ppnl, dft_control%qs_control%eps_ppnl, &
378 particle_set, cell=cell, matrix_rv=vcd_env%hcom)
379 ! <[V, r] * r> and <r * [V, r]>
380 CALL build_com_rpnl_r(vcd_env%matrix_rcomr, qs_kind_set, sab_all, sap_ppnl, &
381 dft_control%qs_control%eps_ppnl, particle_set, cell, .true.)
382 CALL build_com_rpnl_r(vcd_env%matrix_rrcom, qs_kind_set, sab_all, sap_ppnl, &
383 dft_control%qs_control%eps_ppnl, particle_set, cell, .false.)
384
385 ! lin_mom
386 CALL build_lin_mom_matrix(qs_env, vcd_env%dipvel_ao)
387
388 ! AAT
389 ! The moments are set to zero and then recomputed in the routine.
390 CALL build_local_moments_der_matrix(qs_env, moments_der=vcd_env%moments_der, &
391 nmoments_der=2, nmoments=0, ref_point=[0._dp, 0._dp, 0._dp])
392
393 ! PP terms
394 CALL build_com_mom_nl(qs_kind_set, sab_orb, sap_ppnl, dft_control%qs_control%eps_ppnl, &
395 particle_set, matrix_rxrv=vcd_env%matrix_rxrv, ref_point=[0._dp, 0._dp, 0._dp], &
396 cell=cell)
397
398 CALL build_com_mom_nl(qs_kind_set, sab_all, sap_ppnl, dft_control%qs_control%eps_ppnl, &
399 particle_set, ref_point=[0._dp, 0._dp, 0._dp], cell=cell, &
400 matrix_r_rxvr=vcd_env%matrix_r_rxvr, matrix_rxvr_r=vcd_env%matrix_rxvr_r)
401
402 ! Done with NVP matrices
403
404 CALL cp_print_key_finished_output(output_unit, logger, lr_section, &
405 "PRINT%PROGRAM_RUN_INFO")
406
407 CALL timestop(handle)
408
409 END SUBROUTINE vcd_env_init
410
411! *****************************************************************************
412!> \brief Deallocate the vcd environment
413!> \param qs_env ...
414!> \param vcd_env ...
415!> \author Edward Ditler
416! **************************************************************************************************
417 SUBROUTINE vcd_env_cleanup(qs_env, vcd_env)
418
419 TYPE(qs_environment_type), POINTER :: qs_env
420 TYPE(vcd_env_type) :: vcd_env
421
422 CHARACTER(LEN=*), PARAMETER :: routinen = 'vcd_env_cleanup'
423
424 INTEGER :: handle
425
426 CALL timeset(routinen, handle)
427
428 ! We can't run a NVPT/MFPT calculation without the coefficients dC/dR.
429 CALL dcdr_env_cleanup(qs_env, vcd_env%dcdr_env)
430
431 DEALLOCATE (vcd_env%apt_el_nvpt)
432 DEALLOCATE (vcd_env%apt_nuc_nvpt)
433 DEALLOCATE (vcd_env%apt_total_nvpt)
434 DEALLOCATE (vcd_env%aat_atom_nvpt)
435 DEALLOCATE (vcd_env%aat_atom_mfp)
436
437 CALL cp_fm_release(vcd_env%dCV)
438 CALL cp_fm_release(vcd_env%dCV_prime)
439 CALL cp_fm_release(vcd_env%op_dV)
440 CALL cp_fm_release(vcd_env%op_dB)
441
442 CALL cp_fm_release(vcd_env%dCB)
443 CALL cp_fm_release(vcd_env%dCB_prime)
444
445 ! DBCSR matrices
446 ! Probably, the memory requirements could be reduced by quite a bit
447 ! by not storing each term in its own set of matrices.
448 ! On the other hand, the memory bottleneck is usually the numerical
449 ! integration grid.
450 CALL dbcsr_deallocate_matrix_set(vcd_env%moments_der)
451 CALL dbcsr_deallocate_matrix_set(vcd_env%moments_der_right)
452 CALL dbcsr_deallocate_matrix_set(vcd_env%moments_der_left)
453 CALL dbcsr_deallocate_matrix_set(vcd_env%matrix_difdip2)
454 CALL dbcsr_deallocate_matrix_set(vcd_env%matrix_dSdV)
455 CALL dbcsr_deallocate_matrix_set(vcd_env%matrix_dSdB)
456 CALL dbcsr_deallocate_matrix_set(vcd_env%matrix_hxc_dsdv)
457 CALL dbcsr_deallocate_matrix_set(vcd_env%hcom)
458 CALL dbcsr_deallocate_matrix_set(vcd_env%matrix_rcomr)
459 CALL dbcsr_deallocate_matrix_set(vcd_env%matrix_rrcom)
460 CALL dbcsr_deallocate_matrix_set(vcd_env%matrix_dcom)
461 CALL dbcsr_deallocate_matrix_set(vcd_env%matrix_hr)
462 CALL dbcsr_deallocate_matrix_set(vcd_env%matrix_rh)
463 CALL dbcsr_deallocate_matrix_set(vcd_env%matrix_drpnl)
464 CALL dbcsr_deallocate_matrix_set(vcd_env%dipvel_ao)
465 CALL dbcsr_deallocate_matrix_set(vcd_env%dipvel_ao_delta)
466 CALL dbcsr_deallocate_matrix_set(vcd_env%matrix_rxrv)
467 CALL dbcsr_deallocate_matrix_set(vcd_env%matrix_r_rxvr)
468 CALL dbcsr_deallocate_matrix_set(vcd_env%matrix_rxvr_r)
469 CALL dbcsr_deallocate_matrix_set(vcd_env%matrix_r_doublecom)
470 CALL dbcsr_deallocate_matrix_set(vcd_env%matrix_nosym_temp_33)
471 CALL dbcsr_deallocate_matrix_set(vcd_env%matrix_nosym_temp2_33)
472 CALL timestop(handle)
473
474 END SUBROUTINE vcd_env_cleanup
475
476! **************************************************************************************************
477!> \brief Copied from linres_read_restart
478!> \param qs_env ...
479!> \param linres_section ...
480!> \param vec ...
481!> \param lambda ...
482!> \param beta ...
483!> \param tag ...
484!> \author Edward Ditler
485! **************************************************************************************************
486 SUBROUTINE vcd_read_restart(qs_env, linres_section, vec, lambda, beta, tag)
487 TYPE(qs_environment_type), POINTER :: qs_env
488 TYPE(section_vals_type), POINTER :: linres_section
489 TYPE(cp_fm_type), DIMENSION(:), INTENT(IN) :: vec
490 INTEGER, INTENT(IN) :: lambda, beta
491 CHARACTER(LEN=*) :: tag
492
493 CHARACTER(LEN=*), PARAMETER :: routinen = 'vcd_read_restart'
494
495 CHARACTER(LEN=default_path_length) :: filename
496 CHARACTER(LEN=default_string_length) :: my_middle
497 INTEGER :: beta_tmp, handle, i, i_block, ia, ie, iostat, iounit, ispin, j, lambda_tmp, &
498 max_block, n_rep_val, nao, nao_tmp, nmo, nmo_tmp, nspins, nspins_tmp, rst_unit
499 LOGICAL :: file_exists
500 REAL(kind=dp), DIMENSION(:, :), POINTER :: vecbuffer
501 TYPE(cp_fm_type), POINTER :: mo_coeff
502 TYPE(cp_logger_type), POINTER :: logger
503 TYPE(mo_set_type), DIMENSION(:), POINTER :: mos
504 TYPE(mp_para_env_type), POINTER :: para_env
505 TYPE(section_vals_type), POINTER :: print_key
506
507 file_exists = .false.
508
509 CALL timeset(routinen, handle)
510
511 NULLIFY (mos, para_env, logger, print_key, vecbuffer)
512 logger => cp_get_default_logger()
513
514 iounit = cp_print_key_unit_nr(logger, linres_section, &
515 "PRINT%PROGRAM_RUN_INFO", extension=".Log")
516
517 CALL get_qs_env(qs_env=qs_env, &
518 para_env=para_env, &
519 mos=mos)
520
521 nspins = SIZE(mos)
522
523 rst_unit = -1
524 IF (para_env%is_source()) THEN
525 CALL section_vals_val_get(linres_section, "WFN_RESTART_FILE_NAME", &
526 n_rep_val=n_rep_val)
527
528 CALL xstring(tag, ia, ie)
529 my_middle = "RESTART-"//tag(ia:ie)//trim("-")//trim(adjustl(cp_to_string(beta))) &
530 //trim("-")//trim(adjustl(cp_to_string(lambda)))
531
532 IF (n_rep_val > 0) THEN
533 CALL section_vals_val_get(linres_section, "WFN_RESTART_FILE_NAME", c_val=filename)
534 CALL xstring(filename, ia, ie)
535 filename = filename(ia:ie)//trim(my_middle)//".lr"
536 ELSE
537 ! try to read from the filename that is generated automatically from the printkey
538 print_key => section_vals_get_subs_vals(linres_section, "PRINT%RESTART")
539 filename = cp_print_key_generate_filename(logger, print_key, &
540 extension=".lr", middle_name=trim(my_middle), my_local=.false.)
541 END IF
542 INQUIRE (file=filename, exist=file_exists)
543 !
544 ! open file
545 IF (file_exists) THEN
546 CALL open_file(file_name=trim(filename), &
547 file_action="READ", &
548 file_form="UNFORMATTED", &
549 file_position="REWIND", &
550 file_status="OLD", &
551 unit_number=rst_unit)
552
553 IF (iounit > 0) WRITE (iounit, "(T2,A)") &
554 "LINRES| Reading response wavefunctions from the restart file <"//trim(adjustl(filename))//">"
555 ELSE
556 IF (iounit > 0) WRITE (iounit, "(T2,A)") &
557 "LINRES| Restart file <"//trim(adjustl(filename))//"> not found"
558 END IF
559 END IF
560
561 CALL para_env%bcast(file_exists)
562
563 IF (file_exists) THEN
564
565 CALL get_mo_set(mos(1), mo_coeff=mo_coeff)
566 CALL cp_fm_get_info(mo_coeff, nrow_global=nao, ncol_block=max_block)
567
568 ALLOCATE (vecbuffer(nao, max_block))
569 !
570 ! read headers
571 IF (rst_unit > 0) READ (rst_unit, iostat=iostat) lambda_tmp, beta_tmp, nspins_tmp, nao_tmp
572 CALL para_env%bcast(iostat)
573
574 CALL para_env%bcast(beta_tmp)
575 CALL para_env%bcast(lambda_tmp)
576 CALL para_env%bcast(nspins_tmp)
577 CALL para_env%bcast(nao_tmp)
578
579 ! check that the number nao, nmo and nspins are
580 ! the same as in the current mos
581 IF (nspins_tmp /= nspins) THEN
582 cpabort("nspins not consistent")
583 END IF
584 IF (nao_tmp /= nao) cpabort("nao not consistent")
585 ! check that it's the right file
586 ! the same as in the current mos
587 IF (lambda_tmp /= lambda) cpabort("lambda not consistent")
588 IF (beta_tmp /= beta) cpabort("beta not consistent")
589 !
590 DO ispin = 1, nspins
591 CALL get_mo_set(mos(ispin), mo_coeff=mo_coeff)
592 CALL cp_fm_get_info(mo_coeff, ncol_global=nmo)
593 !
594 IF (rst_unit > 0) READ (rst_unit) nmo_tmp
595 CALL para_env%bcast(nmo_tmp)
596 IF (nmo_tmp /= nmo) cpabort("nmo not consistent")
597 !
598 ! read the response
599 DO i = 1, nmo, max(max_block, 1)
600 i_block = min(max_block, nmo - i + 1)
601 DO j = 1, i_block
602 IF (rst_unit > 0) READ (rst_unit) vecbuffer(1:nao, j)
603 END DO
604 CALL para_env%bcast(vecbuffer)
605 CALL cp_fm_set_submatrix(vec(ispin), vecbuffer, 1, i, nao, i_block)
606 END DO
607 END DO
608
609 IF (iostat /= 0) THEN
610 IF (iounit > 0) WRITE (iounit, "(T2,A)") &
611 "LINRES| Restart file <"//trim(adjustl(filename))//"> not found"
612 END IF
613
614 DEALLOCATE (vecbuffer)
615
616 END IF
617
618 IF (para_env%is_source()) THEN
619 IF (file_exists) CALL close_file(unit_number=rst_unit)
620 END IF
621
622 CALL timestop(handle)
623
624 END SUBROUTINE vcd_read_restart
625
626! **************************************************************************************************
627!> \brief Copied from linres_write_restart
628!> \param qs_env ...
629!> \param linres_section ...
630!> \param vec ...
631!> \param lambda ...
632!> \param beta ...
633!> \param tag ...
634!> \author Edward Ditler
635! **************************************************************************************************
636 SUBROUTINE vcd_write_restart(qs_env, linres_section, vec, lambda, beta, tag)
637 TYPE(qs_environment_type), POINTER :: qs_env
638 TYPE(section_vals_type), POINTER :: linres_section
639 TYPE(cp_fm_type), DIMENSION(:), INTENT(IN) :: vec
640 INTEGER, INTENT(IN) :: lambda, beta
641 CHARACTER(LEN=*) :: tag
642
643 CHARACTER(LEN=*), PARAMETER :: routinen = 'vcd_write_restart'
644
645 CHARACTER(LEN=default_path_length) :: filename
646 CHARACTER(LEN=default_string_length) :: my_middle, my_pos, my_status
647 INTEGER :: handle, i, i_block, ia, ie, iounit, &
648 ispin, j, max_block, nao, nmo, nspins, &
649 rst_unit
650 REAL(kind=dp), DIMENSION(:, :), POINTER :: vecbuffer
651 TYPE(cp_fm_type), POINTER :: mo_coeff
652 TYPE(cp_logger_type), POINTER :: logger
653 TYPE(mo_set_type), DIMENSION(:), POINTER :: mos
654 TYPE(mp_para_env_type), POINTER :: para_env
655 TYPE(section_vals_type), POINTER :: print_key
656
657 NULLIFY (logger, mo_coeff, mos, para_env, print_key, vecbuffer)
658
659 CALL timeset(routinen, handle)
660
661 logger => cp_get_default_logger()
662
663 IF (btest(cp_print_key_should_output(logger%iter_info, linres_section, "PRINT%RESTART", &
664 used_print_key=print_key), &
665 cp_p_file)) THEN
666
667 iounit = cp_print_key_unit_nr(logger, linres_section, &
668 "PRINT%PROGRAM_RUN_INFO", extension=".Log")
669
670 CALL get_qs_env(qs_env=qs_env, &
671 mos=mos, &
672 para_env=para_env)
673
674 nspins = SIZE(mos)
675
676 my_status = "REPLACE"
677 my_pos = "REWIND"
678 CALL xstring(tag, ia, ie)
679 my_middle = "RESTART-"//tag(ia:ie)//trim("-")//trim(adjustl(cp_to_string(beta))) &
680 //trim("-")//trim(adjustl(cp_to_string(lambda)))
681 rst_unit = cp_print_key_unit_nr(logger, linres_section, "PRINT%RESTART", &
682 extension=".lr", middle_name=trim(my_middle), file_status=trim(my_status), &
683 file_position=trim(my_pos), file_action="WRITE", file_form="UNFORMATTED")
684
685 filename = cp_print_key_generate_filename(logger, print_key, &
686 extension=".lr", middle_name=trim(my_middle), my_local=.false.)
687
688 IF (iounit > 0) THEN
689 WRITE (unit=iounit, fmt="(T2,A)") &
690 "LINRES| Writing response functions to the restart file <"//trim(adjustl(filename))//">"
691 END IF
692
693 !
694 ! write data to file
695 ! use the scalapack block size as a default for buffering columns
696 CALL get_mo_set(mos(1), mo_coeff=mo_coeff)
697 CALL cp_fm_get_info(mo_coeff, nrow_global=nao, ncol_block=max_block)
698 ALLOCATE (vecbuffer(nao, max_block))
699
700 IF (rst_unit > 0) WRITE (rst_unit) lambda, beta, nspins, nao
701
702 DO ispin = 1, nspins
703 CALL cp_fm_get_info(vec(ispin), ncol_global=nmo)
704
705 IF (rst_unit > 0) WRITE (rst_unit) nmo
706
707 DO i = 1, nmo, max(max_block, 1)
708 i_block = min(max_block, nmo - i + 1)
709 CALL cp_fm_get_submatrix(vec(ispin), vecbuffer, 1, i, nao, i_block)
710 ! doing this in one write would increase efficiency, but breaks RESTART compatibility.
711 ! to old ones, and in cases where max_block is different between runs, as might happen during
712 ! restarts with a different number of CPUs
713 DO j = 1, i_block
714 IF (rst_unit > 0) WRITE (rst_unit) vecbuffer(1:nao, j)
715 END DO
716 END DO
717 END DO
718
719 DEALLOCATE (vecbuffer)
720
721 CALL cp_print_key_finished_output(rst_unit, logger, linres_section, &
722 "PRINT%RESTART")
723 END IF
724
725 CALL timestop(handle)
726
727 END SUBROUTINE vcd_write_restart
728
729! **************************************************************************************************
730!> \brief Print the APTs, AATs, and sum rules
731!> \param vcd_env ...
732!> \param qs_env ...
733!> \author Edward Ditler
734! **************************************************************************************************
735 SUBROUTINE vcd_print(vcd_env, qs_env)
736 TYPE(vcd_env_type) :: vcd_env
737 TYPE(qs_environment_type), POINTER :: qs_env
738
739 CHARACTER(len=*), PARAMETER :: routinen = 'vcd_print'
740
741 CHARACTER(LEN=default_string_length) :: description
742 INTEGER :: alpha, beta, delta, gamma, handle, i, l, &
743 lambda, natom, nsubset, output_unit
744 REAL(dp) :: mean, standard_deviation, &
745 standard_deviation_sum
746 REAL(dp), DIMENSION(:, :, :), POINTER :: apt_el_dcdr, apt_el_nvpt, apt_nuc_dcdr, &
747 apt_nuc_nvpt, apt_total_dcdr, &
748 apt_total_nvpt
749 REAL(dp), DIMENSION(:, :, :, :), POINTER :: apt_center_dcdr, apt_subset_dcdr
750 REAL(kind=dp), DIMENSION(3, 3) :: sum_rule_0, sum_rule_0_second, &
751 sum_rule_1, sum_rule_2, &
752 sum_rule_2_second, sum_rule_3_mfp, &
753 sum_rule_3_second
754 TYPE(cp_logger_type), POINTER :: logger
755 TYPE(cp_result_type), POINTER :: results
756 TYPE(molecule_type), DIMENSION(:), POINTER :: molecule_set
757 TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
758 TYPE(section_vals_type), POINTER :: vcd_section
759
760 CALL timeset(routinen, handle)
761
762 NULLIFY (logger)
763
764 logger => cp_get_default_logger()
765 output_unit = cp_logger_get_default_io_unit(logger)
766
767 vcd_section => section_vals_get_subs_vals(qs_env%input, "PROPERTIES%LINRES%VCD")
768
769 NULLIFY (particle_set)
770 CALL get_qs_env(qs_env=qs_env, particle_set=particle_set, molecule_set=molecule_set)
771 natom = SIZE(particle_set)
772 nsubset = SIZE(molecule_set)
773
774 apt_el_dcdr => vcd_env%dcdr_env%apt_el_dcdr
775 apt_nuc_dcdr => vcd_env%dcdr_env%apt_nuc_dcdr
776 apt_total_dcdr => vcd_env%dcdr_env%apt_total_dcdr
777 apt_subset_dcdr => vcd_env%dcdr_env%apt_el_dcdr_per_subset
778 apt_center_dcdr => vcd_env%dcdr_env%apt_el_dcdr_per_center
779
780 apt_el_nvpt => vcd_env%apt_el_nvpt
781 apt_nuc_nvpt => vcd_env%apt_nuc_nvpt
782 apt_total_nvpt => vcd_env%apt_total_nvpt
783
784 IF (vcd_env%output_unit > 0) WRITE (vcd_env%output_unit, "(A)") &
785 'APT | Write the final APT matrix per atom (Position perturbation)'
786 DO l = 1, natom
787 IF (vcd_env%output_unit > 0) WRITE (vcd_env%output_unit, "(A,I3,A,F15.6)") &
788 'APT | Atom', l, ' - GAPT ', &
789 (apt_total_dcdr(1, 1, l) &
790 + apt_total_dcdr(2, 2, l) &
791 + apt_total_dcdr(3, 3, l))/3._dp
792 DO i = 1, 3
793 IF (vcd_env%output_unit > 0) WRITE (vcd_env%output_unit, "(A,F15.6,F15.6,F15.6)") "APT | ", apt_total_dcdr(i, :, l)
794 END DO
795 END DO
796
797 IF (vcd_env%output_unit > 0) WRITE (vcd_env%output_unit, "(A)") &
798 'NVP | Write the final APT matrix per atom (Velocity perturbation)'
799 DO l = 1, natom
800 IF (vcd_env%output_unit > 0) WRITE (vcd_env%output_unit, "(A,I3,A,F15.6)") &
801 'NVP | Atom', l, ' - GAPT ', &
802 (apt_total_nvpt(1, 1, l) &
803 + apt_total_nvpt(2, 2, l) &
804 + apt_total_nvpt(3, 3, l))/3._dp
805 DO i = 1, 3
806 IF (vcd_env%output_unit > 0) THEN
807 WRITE (vcd_env%output_unit, "(A,F15.6,F15.6,F15.6)") &
808 "NVP | ", apt_total_nvpt(i, :, l)
809 END IF
810 END DO
811 END DO
812
813 IF (vcd_env%output_unit > 0) WRITE (vcd_env%output_unit, "(A)") &
814 'NVP | Write the final AAT matrix per atom (Velocity perturbation)'
815 DO l = 1, natom
816 IF (vcd_env%output_unit > 0) WRITE (vcd_env%output_unit, "(A,I3)") &
817 'NVP | Atom', l
818 DO i = 1, 3
819 IF (vcd_env%output_unit > 0) THEN
820 WRITE (vcd_env%output_unit, "(A,F15.6,F15.6,F15.6)") &
821 "NVP | ", vcd_env%aat_atom_nvpt(i, :, l)
822 END IF
823 END DO
824 END DO
825
826 IF (vcd_env%do_mfp) THEN
827 IF (vcd_env%output_unit > 0) WRITE (vcd_env%output_unit, "(A)") &
828 'MFP | Write the final AAT matrix per atom (Magnetic Field perturbation)'
829 DO l = 1, natom
830 IF (vcd_env%output_unit > 0) WRITE (vcd_env%output_unit, "(A,I3)") &
831 'MFP | Atom', l
832 DO i = 1, 3
833 IF (vcd_env%output_unit > 0) THEN
834 WRITE (vcd_env%output_unit, "(A,F15.6,F15.6,F15.6)") &
835 "MFP | ", vcd_env%aat_atom_mfp(i, :, l)
836 END IF
837 END DO
838 END DO
839 END IF
840
841 ! Get the dipole
842 CALL get_qs_env(qs_env, results=results)
843 description = "[DIPOLE]"
844 CALL get_results(results=results, description=description, values=vcd_env%dcdr_env%dipole_pos(1:3))
845
846 ! Sum rules [for all alpha, beta]
847 sum_rule_0 = 0._dp
848 sum_rule_1 = 0._dp
849 sum_rule_2 = 0._dp
850 sum_rule_0_second = 0._dp
851 sum_rule_2_second = 0._dp
852 sum_rule_3_second = 0._dp
853 sum_rule_3_mfp = 0._dp
854 standard_deviation = 0._dp
855 standard_deviation_sum = 0._dp
856
857 DO alpha = 1, 3
858 DO beta = 1, 3
859 ! 0: sum_lambda apt(alpha, beta, lambda)
860 DO lambda = 1, natom
861 sum_rule_0(alpha, beta) = sum_rule_0(alpha, beta) &
862 + apt_total_dcdr(alpha, beta, lambda)
863 sum_rule_0_second(alpha, beta) = sum_rule_0_second(alpha, beta) &
864 + apt_total_nvpt(alpha, beta, lambda)
865 END DO
866
867 ! 1: sum_gamma epsilon_(alpha beta gamma) mu_gamma
868 DO gamma = 1, 3
869 sum_rule_1(alpha, beta) = sum_rule_1(alpha, beta) &
870 + levi_civita(alpha, beta, gamma)*vcd_env%dcdr_env%dipole_pos(gamma)
871 END DO
872
873 ! 2: sum_(lambda gamma delta) R^lambda_gamma apt(delta, alpha, lambda)
874 DO lambda = 1, natom
875 DO gamma = 1, 3
876 DO delta = 1, 3
877 sum_rule_2(alpha, beta) = sum_rule_2(alpha, beta) &
878 + levi_civita(beta, gamma, delta) &
879 *particle_set(lambda)%r(gamma) &
880 *apt_total_dcdr(delta, alpha, lambda)
881 sum_rule_2_second(alpha, beta) = sum_rule_2_second(alpha, beta) &
882 + levi_civita(beta, gamma, delta) &
883 *particle_set(lambda)%r(gamma) &
884 *apt_total_nvpt(delta, alpha, lambda)
885 END DO
886 END DO
887 END DO
888
889 ! 3: 2c * sum_lambda aat(alpha, beta, lambda)
890 DO lambda = 1, natom
891 sum_rule_3_second(alpha, beta) = sum_rule_3_second(alpha, beta) &
892 + vcd_env%aat_atom_nvpt(alpha, beta, lambda)
893 ! + 2._dp*c_light_au*vcd_env%aat_atom_nvpt(alpha, beta, lambda)
894 END DO
895
896 IF (vcd_env%do_mfp) THEN
897 ! 3: 2c * sum_lambda aat(alpha, beta, lambda)
898 DO lambda = 1, natom
899 sum_rule_3_mfp(alpha, beta) = sum_rule_3_mfp(alpha, beta) &
900 + vcd_env%aat_atom_mfp(alpha, beta, lambda)
901 END DO
902 END IF
903
904 END DO ! beta
905 END DO ! alpha
906
907 IF (vcd_env%output_unit > 0) WRITE (vcd_env%output_unit, "(A)") "APT | Position perturbation sum rules"
908 IF (vcd_env%output_unit > 0) WRITE (vcd_env%output_unit, "(A,T19,A,T35,A,T50,A,T65,A)") &
909 "APT |", " Total APT", "Dipole", "R * APT", "AAT"
910 standard_deviation_sum = 0._dp
911 DO alpha = 1, 3
912 DO beta = 1, 3
913 mean = (sum_rule_1(alpha, beta) + sum_rule_2(alpha, beta) + sum_rule_3_mfp(alpha, beta))/3
914 standard_deviation = &
915 sqrt((sum_rule_1(alpha, beta)**2 + sum_rule_2(alpha, beta)**2 + sum_rule_3_mfp(alpha, beta)**2)/3 &
916 - mean**2)
917 standard_deviation_sum = standard_deviation_sum + standard_deviation
918
919 IF (vcd_env%output_unit > 0) WRITE (vcd_env%output_unit, &
920 "(A,I3,I3,F15.6,F15.6,F15.6,F15.6,F15.6)") &
921 "APT | ", &
922 alpha, beta, &
923 sum_rule_0(alpha, beta), &
924 sum_rule_1(alpha, beta), &
925 sum_rule_2(alpha, beta), &
926 sum_rule_3_mfp(alpha, beta), &
927 standard_deviation
928 END DO
929 END DO
930 IF (vcd_env%output_unit > 0) WRITE (vcd_env%output_unit, "(T73,F15.6)") standard_deviation_sum
931
932 IF (vcd_env%output_unit > 0) THEN
933 WRITE (vcd_env%output_unit, "(A)") "NVP | Velocity perturbation sum rules"
934 WRITE (vcd_env%output_unit, "(A,T19,A,T35,A,T50,A,T65,A)") "NVP |", " Total APT", "Dipole", "R * APT", "AAT"
935 END IF
936
937 standard_deviation_sum = 0._dp
938 DO alpha = 1, 3
939 DO beta = 1, 3
940 mean = (sum_rule_1(alpha, beta) + sum_rule_2_second(alpha, beta) + sum_rule_3_second(alpha, beta))/3
941 standard_deviation = &
942 sqrt((sum_rule_1(alpha, beta)**2 + sum_rule_2_second(alpha, beta)**2 + sum_rule_3_second(alpha, beta)**2)/3 &
943 - mean**2)
944 standard_deviation_sum = standard_deviation_sum + standard_deviation
945 IF (vcd_env%output_unit > 0) WRITE (vcd_env%output_unit, &
946 "(A,I3,I3,F15.6,F15.6,F15.6,F15.6,F15.6)") &
947 "NVP | ", &
948 alpha, &
949 beta, &
950 sum_rule_0_second(alpha, beta), &
951 sum_rule_1(alpha, beta), &
952 sum_rule_2_second(alpha, beta), &
953 sum_rule_3_second(alpha, beta), &
954 standard_deviation
955 END DO
956 END DO
957 IF (vcd_env%output_unit > 0) WRITE (vcd_env%output_unit, "(T73,F15.6)") standard_deviation_sum
958
959 CALL timestop(handle)
960 END SUBROUTINE vcd_print
961
962END MODULE qs_vcd_utils
cp_dbcsr_api::dbcsr_create
Definition cp_dbcsr_api.F:194
cp_dbcsr_operations::dbcsr_allocate_matrix_set
Definition cp_dbcsr_operations.F:77
cp_dbcsr_operations::dbcsr_deallocate_matrix_set
Definition cp_dbcsr_operations.F:85
cp_fm_types::cp_fm_release
Definition cp_fm_types.F:88
cp_log_handling::cp_to_string
Definition cp_log_handling.F:90
cp_result_methods::get_results
Definition cp_result_methods.F:43
cell_types
Handles all functions related to the CELL.
Definition cell_types.F:15
commutator_rpnl
Calculation of the non-local pseudopotential contribution to the core Hamiltonian <a|V(non-local)|b> ...
Definition commutator_rpnl.F:14
commutator_rpnl::build_com_mom_nl
subroutine, public build_com_mom_nl(qs_kind_set, sab_all, sap_ppnl, eps_ppnl, particle_set, cell, matrix_rv, matrix_rxrv, matrix_rrv, matrix_rvr, matrix_rrv_vrr, matrix_r_rxvr, matrix_rxvr_r, matrix_r_doublecom, pseudoatom, ref_point)
Calculate [r,Vnl] (matrix_rv), r x [r,Vnl] (matrix_rxrv) or [rr,Vnl] (matrix_rrv) in AO basis....
Definition commutator_rpnl.F:76
cp_control_types
Defines control structures, which contain the parameters and the settings for the DFT-based calculati...
Definition cp_control_types.F:12
cp_dbcsr_api
Definition cp_dbcsr_api.F:8
cp_dbcsr_api::dbcsr_copy
subroutine, public dbcsr_copy(matrix_b, matrix_a, name, keep_sparsity, keep_imaginary)
...
Definition cp_dbcsr_api.F:371
cp_dbcsr_api::dbcsr_init_p
subroutine, public dbcsr_init_p(matrix)
...
Definition cp_dbcsr_api.F:207
cp_dbcsr_api::dbcsr_set
subroutine, public dbcsr_set(matrix, alpha)
...
Definition cp_dbcsr_api.F:1204
cp_dbcsr_cp2k_link
Routines that link DBCSR and CP2K concepts together.
Definition cp_dbcsr_cp2k_link.F:14
cp_dbcsr_cp2k_link::cp_dbcsr_alloc_block_from_nbl
subroutine, public cp_dbcsr_alloc_block_from_nbl(matrix, sab_orb, desymmetrize)
allocate the blocks of a dbcsr based on the neighbor list
Definition cp_dbcsr_cp2k_link.F:445
cp_dbcsr_operations
DBCSR operations in CP2K.
Definition cp_dbcsr_operations.F:18
cp_files
Utility routines to open and close files. Tracking of preconnections.
Definition cp_files.F:16
cp_files::open_file
subroutine, public open_file(file_name, file_status, file_form, file_action, file_position, file_pad, unit_number, debug, skip_get_unit_number, file_access)
Opens the requested file using a free unit number.
Definition cp_files.F:311
cp_files::close_file
subroutine, public close_file(unit_number, file_status, keep_preconnection)
Close an open file given by its logical unit number. Optionally, keep the file and unit preconnected.
Definition cp_files.F:122
cp_files::file_exists
logical function, public file_exists(file_name)
Checks if file exists, considering also the file discovery mechanism.
Definition cp_files.F:504
cp_fm_types
represent a full matrix distributed on many processors
Definition cp_fm_types.F:15
cp_fm_types::cp_fm_get_info
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:1038
cp_fm_types::cp_fm_set_submatrix
subroutine, public cp_fm_set_submatrix(fm, new_values, start_row, start_col, n_rows, n_cols, alpha, beta, transpose)
sets a submatrix of a full matrix fm(start_row:start_row+n_rows,start_col:start_col+n_cols) = alpha*o...
Definition cp_fm_types.F:750
cp_fm_types::cp_fm_create
subroutine, public cp_fm_create(matrix, matrix_struct, name, nrow, ncol, set_zero)
creates a new full matrix with the given structure
Definition cp_fm_types.F:165
cp_fm_types::cp_fm_get_submatrix
subroutine, public cp_fm_get_submatrix(fm, target_m, start_row, start_col, n_rows, n_cols, transpose)
gets a submatrix of a full matrix op(target_m)(1:n_rows,1:n_cols) =fm(start_row:start_row+n_rows,...
Definition cp_fm_types.F:925
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_logger_get_default_io_unit
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...
Definition cp_log_handling.F:523
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:853
cp_output_handling::cp_print_key_generate_filename
character(len=default_path_length) function, public cp_print_key_generate_filename(logger, print_key, middle_name, extension, my_local)
Utility function that returns a unit number to write the print key. Might open a file with a unique f...
Definition cp_output_handling.F:754
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:1073
cp_output_handling::cp_p_file
integer, parameter, public cp_p_file
Definition cp_output_handling.F:103
cp_output_handling::cp_print_key_should_output
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...
Definition cp_output_handling.F:345
cp_result_methods
set of type/routines to handle the storage of results in force_envs
Definition cp_result_methods.F:17
cp_result_types
set of type/routines to handle the storage of results in force_envs
Definition cp_result_types.F:18
gamma
Calculation of the incomplete Gamma function F_n(t) for multi-center integrals over Cartesian Gaussia...
Definition gamma.F:15
input_constants
collects all constants needed in input so that they can be used without circular dependencies
Definition input_constants.F:18
input_constants::use_mom_ref_user
integer, parameter, public use_mom_ref_user
Definition input_constants.F:514
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:735
input_section_types::section_vals_val_get
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
Definition input_section_types.F:1052
kinds
Defines the basic variable types.
Definition kinds.F:23
kinds::dp
integer, parameter, public dp
Definition kinds.F:34
kinds::default_string_length
integer, parameter, public default_string_length
Definition kinds.F:57
kinds::default_path_length
integer, parameter, public default_path_length
Definition kinds.F:58
message_passing
Interface to the message passing library MPI.
Definition message_passing.F:27
molecule_types
Define the data structure for the molecule information.
Definition molecule_types.F:16
moments_utils
Calculates the moment integrals <a|r^m|b>
Definition moments_utils.F:15
moments_utils::get_reference_point
subroutine, public get_reference_point(rpoint, drpoint, qs_env, fist_env, reference, ref_point, ifirst, ilast)
...
Definition moments_utils.F:61
orbital_pointers
Provides Cartesian and spherical orbital pointers and indices.
Definition orbital_pointers.F:15
orbital_pointers::init_orbital_pointers
subroutine, public init_orbital_pointers(maxl)
Initialize or update the orbital pointers.
Definition orbital_pointers.F:253
particle_types
Define the data structure for the particle information.
Definition particle_types.F:19
qs_dcdr_utils
Calculate the derivatives of the MO coefficients wrt nuclear coordinates.
Definition qs_dcdr_utils.F:13
qs_dcdr_utils::dcdr_env_cleanup
subroutine, public dcdr_env_cleanup(qs_env, dcdr_env)
Deallocate the dcdr environment.
Definition qs_dcdr_utils.F:1015
qs_dcdr_utils::dcdr_env_init
subroutine, public dcdr_env_init(dcdr_env, qs_env)
Initialize the dcdr environment.
Definition qs_dcdr_utils.F:654
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, mimic, 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_pp, sab_xtb_nonbond, sab_almo, sab_kp, sab_kp_nosym, sab_cneo, 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, matrix_vhxc, 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, xcint_weights, 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, rhoz_cneo_set, ecoul_1c, rho0_s_rs, rho0_s_gs, rhoz_cneo_s_rs, rhoz_cneo_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, harris_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, eeq, rhs, do_rixs, tb_tblite)
Get the QUICKSTEP environment.
Definition qs_environment_types.F:539
qs_kind_types
Define the quickstep kind type and their sub types.
Definition qs_kind_types.F:23
qs_ks_types
Definition qs_ks_types.F:15
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:401
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_moments_der_matrix
subroutine, public build_local_moments_der_matrix(qs_env, moments_der, nmoments_der, nmoments, ref_point, moments, basis_type, minimum_image, ordered, lambda, deltar, neighbor_image)
Calculate right-hand sided derivatives of multipole moments, e. g. < a | xy d/dz | b > Optionally sto...
Definition qs_moments.F:433
qs_neighbor_list_types
Define the neighbor list data types and the corresponding functionality.
Definition qs_neighbor_list_types.F:17
qs_operators_ao
Definition qs_operators_ao.F:13
qs_operators_ao::build_lin_mom_matrix
subroutine, public build_lin_mom_matrix(qs_env, matrix, minimum_image)
Calculation of the linear momentum matrix <mu|∂|nu> over Cartesian Gaussian functions.
Definition qs_operators_ao.F:275
qs_vcd_ao
Definition qs_vcd_ao.F:7
qs_vcd_ao::build_com_rpnl_r
subroutine, public build_com_rpnl_r(matrix_rv, qs_kind_set, sab_all, sap_ppnl, eps_ppnl, particle_set, cell, direction_or)
Builds the [Vnl, r] * r from either side.
Definition qs_vcd_ao.F:1549
qs_vcd_ao::build_matrix_hr_rh
subroutine, public build_matrix_hr_rh(vcd_env, qs_env, rc)
Build the matrix Hr*delta_nu^\lambda - rH*delta_mu^\lambda.
Definition qs_vcd_ao.F:118
qs_vcd_utils
Definition qs_vcd_utils.F:8
qs_vcd_utils::vcd_print
subroutine, public vcd_print(vcd_env, qs_env)
Print the APTs, AATs, and sum rules.
Definition qs_vcd_utils.F:736
qs_vcd_utils::vcd_env_cleanup
subroutine, public vcd_env_cleanup(qs_env, vcd_env)
Deallocate the vcd environment.
Definition qs_vcd_utils.F:418
qs_vcd_utils::vcd_write_restart
subroutine, public vcd_write_restart(qs_env, linres_section, vec, lambda, beta, tag)
Copied from linres_write_restart.
Definition qs_vcd_utils.F:637
qs_vcd_utils::vcd_env_init
subroutine, public vcd_env_init(vcd_env, qs_env)
Initialize the vcd environment.
Definition qs_vcd_utils.F:93
qs_vcd_utils::vcd_read_restart
subroutine, public vcd_read_restart(qs_env, linres_section, vec, lambda, beta, tag)
Copied from linres_read_restart.
Definition qs_vcd_utils.F:487
string_utilities
Utilities for string manipulations.
Definition string_utilities.F:16
string_utilities::xstring
elemental subroutine, public xstring(string, ia, ib)
...
Definition string_utilities.F:3382
cell_types::cell_type
Type defining parameters related to the simulation cell.
Definition cell_types.F:60
cp_control_types::dft_control_type
Definition cp_control_types.F:758
cp_dbcsr_api::dbcsr_p_type
Definition cp_dbcsr_api.F:172
cp_fm_types::cp_fm_type
represent a full matrix
Definition cp_fm_types.F:114
cp_log_handling::cp_logger_type
type of a logger, at the moment it contains just a print level starting at which level it should be l...
Definition cp_log_handling.F:140
cp_result_types::cp_result_type
contains arbitrary information which need to be stored
Definition cp_result_types.F:73
input_section_types::section_vals_type
stores the values of a section
Definition input_section_types.F:127
message_passing::mp_para_env_type
stores all the informations relevant to an mpi environment
Definition message_passing.F:767
molecule_types::molecule_type
Definition molecule_types.F:159
particle_types::particle_type
Definition particle_types.F:35
qs_environment_types::qs_environment_type
Definition qs_environment_types.F:222
qs_kind_types::qs_kind_type
Provides all information about a quickstep kind.
Definition qs_kind_types.F:190
qs_ks_types::qs_ks_env_type
calculation environment to calculate the ks matrix, holds all the needed vars. assumes that the core ...
Definition qs_ks_types.F:137
qs_linres_types::vcd_env_type
Definition qs_linres_types.F:305
qs_mo_types::mo_set_type
Definition qs_mo_types.F:47
qs_neighbor_list_types::neighbor_list_set_p_type
Definition qs_neighbor_list_types.F:67