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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 2000-2025 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_r_vhxc,&
67 build_rcore_matrix,&
68 build_rpnl_matrix,&
69 build_tr_matrix
70 USE string_utilities, ONLY: xstring
71#include "./base/base_uses.f90"
72
73 IMPLICIT NONE
74
75 PRIVATE
76 PUBLIC :: vcd_env_cleanup, vcd_env_init
77 PUBLIC :: vcd_read_restart, vcd_write_restart
78 PUBLIC :: vcd_print
79
80 CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'qs_vcd_utils'
81
82 REAL(dp), DIMENSION(3, 3, 3), PARAMETER :: Levi_Civita = reshape((/ &
83 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, &
84 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, &
85 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/))
86
87CONTAINS
88
89! *****************************************************************************
90!> \brief Initialize the vcd environment
91!> \param vcd_env ...
92!> \param qs_env ...
93!> \author Edward Ditler
94! **************************************************************************************************
95 SUBROUTINE vcd_env_init(vcd_env, qs_env)
96 TYPE(vcd_env_type), TARGET :: vcd_env
97 TYPE(qs_environment_type), POINTER :: qs_env
98
99 CHARACTER(LEN=*), PARAMETER :: routinen = 'vcd_env_init'
100
101 INTEGER :: handle, i, idir, ispin, j, natom, &
102 nspins, output_unit, reference, &
103 unit_number
104 LOGICAL :: explicit
105 REAL(kind=dp), DIMENSION(:), POINTER :: ref_point
106 TYPE(cell_type), POINTER :: cell
107 TYPE(cp_logger_type), POINTER :: logger
108 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_ks, my_matrix_hr_1d
109 TYPE(dft_control_type), POINTER :: dft_control
110 TYPE(neighbor_list_set_p_type), DIMENSION(:), &
111 POINTER :: sab_all, sab_orb, sap_ppnl
112 TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
113 TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
114 TYPE(qs_ks_env_type), POINTER :: ks_env
115 TYPE(section_vals_type), POINTER :: lr_section, vcd_section
116
117 CALL timeset(routinen, handle)
118 vcd_env%do_mfp = .false.
119
120 ! Set up the logger
121 NULLIFY (logger, vcd_section, lr_section)
122 logger => cp_get_default_logger()
123 vcd_section => section_vals_get_subs_vals(qs_env%input, "PROPERTIES%LINRES%VCD")
124 vcd_env%output_unit = cp_print_key_unit_nr(logger, vcd_section, "PRINT%VCD", &
125 extension=".data", middle_name="vcd", log_filename=.false., &
126 file_position="REWIND", file_status="REPLACE")
127
128 lr_section => section_vals_get_subs_vals(qs_env%input, "PROPERTIES%LINRES")
129 output_unit = cp_print_key_unit_nr(logger, lr_section, "PRINT%PROGRAM_RUN_INFO", &
130 extension=".linresLog")
131 unit_number = cp_print_key_unit_nr(logger, lr_section, "PRINT%PROGRAM_RUN_INFO", extension=".linresLog")
132
133 ! We can't run a NVPT/MFPT calculation without the coefficients dC/dR.
134 CALL dcdr_env_init(vcd_env%dcdr_env, qs_env)
135 ! vcd_env%dcdr_env%output_unit = vcd_env%output_unit
136
137 IF (output_unit > 0) THEN
138 WRITE (output_unit, "(/,T20,A,/)") "*** Start NVPT/MFPT calculation ***"
139 END IF
140
141 ! Just to make sure. The memory requirements are tiny.
142 CALL init_orbital_pointers(12)
143
144 CALL section_vals_val_get(vcd_section, "DISTRIBUTED_ORIGIN", l_val=vcd_env%distributed_origin)
145 CALL section_vals_val_get(vcd_section, "ORIGIN_DEPENDENT_MFP", l_val=vcd_env%origin_dependent_op_mfp)
146
147 ! Reference point
148 vcd_env%magnetic_origin = 0._dp
149 vcd_env%spatial_origin = 0._dp
150 ! Get the magnetic origin from the input
151 CALL section_vals_val_get(vcd_section, "MAGNETIC_ORIGIN", i_val=reference)
152 CALL section_vals_val_get(vcd_section, "MAGNETIC_ORIGIN_REFERENCE", explicit=explicit)
153 IF (explicit) THEN
154 CALL section_vals_val_get(vcd_section, "MAGNETIC_ORIGIN_REFERENCE", r_vals=ref_point)
155 ELSE
156 IF (reference == use_mom_ref_user) &
157 cpabort("User-defined reference point should be given explicitly")
158 END IF
159
160 CALL get_reference_point(rpoint=vcd_env%magnetic_origin, qs_env=qs_env, &
161 reference=reference, &
162 ref_point=ref_point)
163
164 ! Get the spatial origin from the input
165 CALL section_vals_val_get(vcd_section, "SPATIAL_ORIGIN", i_val=reference)
166 CALL section_vals_val_get(vcd_section, "SPATIAL_ORIGIN_REFERENCE", explicit=explicit)
167 IF (explicit) THEN
168 CALL section_vals_val_get(vcd_section, "SPATIAL_ORIGIN_REFERENCE", r_vals=ref_point)
169 ELSE
170 IF (reference == use_mom_ref_user) &
171 cpabort("User-defined reference point should be given explicitly")
172 END IF
173
174 CALL get_reference_point(rpoint=vcd_env%spatial_origin, qs_env=qs_env, &
175 reference=reference, &
176 ref_point=ref_point)
177
178 IF (vcd_env%distributed_origin .AND. any(vcd_env%magnetic_origin /= vcd_env%spatial_origin)) THEN
179 cpwarn("The magnetic and spatial origins don't match")
180 ! This is fine for NVP but will give unphysical results for MFP.
181 END IF
182
183 IF (vcd_env%output_unit > 0) WRITE (vcd_env%output_unit, "(A,3F10.6)") &
184 'The reference point is', vcd_env%dcdr_env%ref_point
185 IF (vcd_env%output_unit > 0) WRITE (vcd_env%output_unit, "(A,3F10.6)") &
186 'The magnetic origin is', vcd_env%magnetic_origin
187 IF (vcd_env%output_unit > 0) WRITE (vcd_env%output_unit, "(A,3F10.6)") &
188 'The velocity origin is', vcd_env%spatial_origin
189
190 vcd_env%magnetic_origin_atom = vcd_env%magnetic_origin
191 vcd_env%spatial_origin_atom = vcd_env%spatial_origin
192
193 CALL get_qs_env(qs_env=qs_env, &
194 ks_env=ks_env, &
195 dft_control=dft_control, &
196 sab_orb=sab_orb, &
197 sab_all=sab_all, &
198 sap_ppnl=sap_ppnl, &
199 particle_set=particle_set, &
200 matrix_ks=matrix_ks, &
201 cell=cell, &
202 qs_kind_set=qs_kind_set)
203
204 natom = SIZE(particle_set)
205 nspins = dft_control%nspins
206
207 ALLOCATE (vcd_env%apt_el_nvpt(3, 3, natom))
208 ALLOCATE (vcd_env%apt_nuc_nvpt(3, 3, natom))
209 ALLOCATE (vcd_env%apt_total_nvpt(3, 3, natom))
210 ALLOCATE (vcd_env%aat_atom_nvpt(3, 3, natom))
211 ALLOCATE (vcd_env%aat_atom_mfp(3, 3, natom))
212 vcd_env%apt_el_nvpt = 0._dp
213 vcd_env%apt_nuc_nvpt = 0._dp
214 vcd_env%apt_total_nvpt = 0._dp
215 vcd_env%aat_atom_nvpt = 0._dp
216 vcd_env%aat_atom_mfp = 0._dp
217
218 ALLOCATE (vcd_env%dCV(nspins))
219 ALLOCATE (vcd_env%dCV_prime(nspins))
220 ALLOCATE (vcd_env%op_dV(nspins))
221 ALLOCATE (vcd_env%op_dB(nspins))
222 DO ispin = 1, nspins
223 CALL cp_fm_create(vcd_env%dCV(ispin), vcd_env%dcdr_env%likemos_fm_struct(1)%struct)
224 CALL cp_fm_create(vcd_env%dCV_prime(ispin), vcd_env%dcdr_env%likemos_fm_struct(1)%struct)
225 CALL cp_fm_create(vcd_env%op_dV(ispin), vcd_env%dcdr_env%likemos_fm_struct(1)%struct)
226 CALL cp_fm_create(vcd_env%op_dB(ispin), vcd_env%dcdr_env%likemos_fm_struct(1)%struct)
227 END DO
228
229 ALLOCATE (vcd_env%dCB(3))
230 ALLOCATE (vcd_env%dCB_prime(3))
231 DO i = 1, 3
232 CALL cp_fm_create(vcd_env%dCB(i), vcd_env%dcdr_env%likemos_fm_struct(1)%struct)
233 CALL cp_fm_create(vcd_env%dCB_prime(i), vcd_env%dcdr_env%likemos_fm_struct(1)%struct)
234 END DO
235
236 ! DBCSR matrices
237 CALL dbcsr_allocate_matrix_set(vcd_env%moments_der, 9, 3)
238 CALL dbcsr_allocate_matrix_set(vcd_env%moments_der_right, 9, 3)
239 CALL dbcsr_allocate_matrix_set(vcd_env%moments_der_left, 9, 3)
240 CALL dbcsr_allocate_matrix_set(vcd_env%matrix_difdip2, 3, 3)
241 CALL dbcsr_allocate_matrix_set(vcd_env%matrix_dSdV, 3)
242 CALL dbcsr_allocate_matrix_set(vcd_env%matrix_dSdB, 3)
243 CALL dbcsr_allocate_matrix_set(vcd_env%matrix_hxc_dsdv, nspins)
244
245 CALL dbcsr_allocate_matrix_set(vcd_env%hcom, 3)
246 CALL dbcsr_allocate_matrix_set(vcd_env%matrix_rcomr, 3, 3)
247 CALL dbcsr_allocate_matrix_set(vcd_env%matrix_rrcom, 3, 3)
248 CALL dbcsr_allocate_matrix_set(vcd_env%matrix_dcom, 3, 3)
249 CALL dbcsr_allocate_matrix_set(vcd_env%matrix_hr, nspins, 3)
250 CALL dbcsr_allocate_matrix_set(vcd_env%matrix_rh, nspins, 3)
251 CALL dbcsr_allocate_matrix_set(vcd_env%matrix_drpnl, 3)
252 CALL dbcsr_allocate_matrix_set(vcd_env%dipvel_ao, 3)
253 CALL dbcsr_allocate_matrix_set(vcd_env%dipvel_ao_delta, 3)
254 CALL dbcsr_allocate_matrix_set(vcd_env%matrix_rxrv, 3)
255 CALL dbcsr_allocate_matrix_set(vcd_env%matrix_r_rxvr, 3, 3)
256 CALL dbcsr_allocate_matrix_set(vcd_env%matrix_rxvr_r, 3, 3)
257 CALL dbcsr_allocate_matrix_set(vcd_env%matrix_r_doublecom, 3, 3)
258
259 CALL dbcsr_allocate_matrix_set(vcd_env%matrix_nosym_temp_33, 3, 3)
260 CALL dbcsr_allocate_matrix_set(vcd_env%matrix_nosym_temp2_33, 3, 3)
261 DO i = 1, 9 ! x, y, z, xx, xy, xz, yy, yz, zz
262 DO idir = 1, 3 ! d/dx, d/dy, d/dz
263 CALL dbcsr_init_p(vcd_env%moments_der(i, idir)%matrix)
264 CALL dbcsr_init_p(vcd_env%moments_der_right(i, idir)%matrix)
265 CALL dbcsr_init_p(vcd_env%moments_der_left(i, idir)%matrix)
266
267 CALL dbcsr_create(vcd_env%moments_der(i, idir)%matrix, template=matrix_ks(1)%matrix, &
268 matrix_type=dbcsr_type_antisymmetric)
269 CALL cp_dbcsr_alloc_block_from_nbl(vcd_env%moments_der(i, idir)%matrix, sab_orb)
270 CALL dbcsr_set(vcd_env%moments_der(i, idir)%matrix, 0.0_dp)
271
272 ! And the ones which will be multiplied by delta_(mu/nu)
273 CALL dbcsr_copy(vcd_env%moments_der_right(i, idir)%matrix, &
274 vcd_env%dcdr_env%matrix_nosym_temp(1)%matrix)
275 CALL dbcsr_copy(vcd_env%moments_der_left(i, idir)%matrix, &
276 vcd_env%dcdr_env%matrix_nosym_temp(1)%matrix)
277 END DO
278 END DO
279
280 DO i = 1, 3
281 DO j = 1, 3
282 CALL dbcsr_init_p(vcd_env%matrix_difdip2(i, j)%matrix)
283 CALL dbcsr_copy(vcd_env%matrix_difdip2(i, j)%matrix, vcd_env%dcdr_env%matrix_nosym_temp(1)%matrix)
284 CALL dbcsr_set(vcd_env%matrix_difdip2(i, j)%matrix, 0.0_dp)
285
286 CALL dbcsr_init_p(vcd_env%matrix_nosym_temp_33(i, j)%matrix)
287 CALL dbcsr_create(vcd_env%matrix_nosym_temp_33(i, j)%matrix, template=matrix_ks(1)%matrix, &
288 matrix_type=dbcsr_type_no_symmetry)
289 CALL cp_dbcsr_alloc_block_from_nbl(vcd_env%matrix_nosym_temp_33(i, j)%matrix, sab_all)
290 CALL dbcsr_set(vcd_env%matrix_nosym_temp_33(i, j)%matrix, 0._dp)
291
292 CALL dbcsr_init_p(vcd_env%matrix_nosym_temp2_33(i, j)%matrix)
293 CALL dbcsr_create(vcd_env%matrix_nosym_temp2_33(i, j)%matrix, template=matrix_ks(1)%matrix, &
294 matrix_type=dbcsr_type_no_symmetry)
295 CALL cp_dbcsr_alloc_block_from_nbl(vcd_env%matrix_nosym_temp2_33(i, j)%matrix, sab_all)
296 CALL dbcsr_set(vcd_env%matrix_nosym_temp2_33(i, j)%matrix, 0._dp)
297
298 END DO
299 CALL dbcsr_init_p(vcd_env%matrix_dSdV(i)%matrix)
300 CALL dbcsr_copy(vcd_env%matrix_dSdV(i)%matrix, vcd_env%dcdr_env%matrix_nosym_temp(1)%matrix)
301 CALL dbcsr_init_p(vcd_env%matrix_dSdB(i)%matrix)
302 CALL dbcsr_copy(vcd_env%matrix_dSdB(i)%matrix, vcd_env%dcdr_env%matrix_nosym_temp(1)%matrix)
303 END DO
304
305 DO ispin = 1, nspins
306 CALL dbcsr_init_p(vcd_env%matrix_hxc_dsdv(ispin)%matrix)
307 CALL dbcsr_copy(vcd_env%matrix_hxc_dsdv(ispin)%matrix, vcd_env%dcdr_env%matrix_nosym_temp(1)%matrix)
308 END DO
309
310 ! Things for op_dV
311 ! lin_mom
312 DO i = 1, 3
313 CALL dbcsr_init_p(vcd_env%dipvel_ao(i)%matrix)
314 CALL dbcsr_copy(vcd_env%dipvel_ao(i)%matrix, vcd_env%dcdr_env%matrix_nosym_temp(1)%matrix)
315
316 CALL dbcsr_init_p(vcd_env%dipvel_ao_delta(i)%matrix)
317 CALL dbcsr_copy(vcd_env%dipvel_ao_delta(i)%matrix, vcd_env%dcdr_env%matrix_nosym_temp(1)%matrix)
318 END DO
319
320 ! [V, r]
321 DO i = 1, 3
322 CALL dbcsr_init_p(vcd_env%hcom(i)%matrix)
323 CALL dbcsr_create(vcd_env%hcom(i)%matrix, template=matrix_ks(1)%matrix, &
324 matrix_type=dbcsr_type_antisymmetric)
325 CALL cp_dbcsr_alloc_block_from_nbl(vcd_env%hcom(i)%matrix, sab_orb)
326
327 CALL dbcsr_init_p(vcd_env%matrix_rxrv(i)%matrix)
328 CALL dbcsr_create(vcd_env%matrix_rxrv(i)%matrix, template=matrix_ks(1)%matrix, &
329 matrix_type=dbcsr_type_antisymmetric)
330 CALL cp_dbcsr_alloc_block_from_nbl(vcd_env%matrix_rxrv(i)%matrix, sab_orb)
331
332 DO j = 1, 3
333 CALL dbcsr_init_p(vcd_env%matrix_rcomr(i, j)%matrix)
334 CALL dbcsr_copy(vcd_env%matrix_rcomr(i, j)%matrix, vcd_env%dcdr_env%matrix_nosym_temp(1)%matrix)
335 CALL dbcsr_init_p(vcd_env%matrix_rrcom(i, j)%matrix)
336 CALL dbcsr_copy(vcd_env%matrix_rrcom(i, j)%matrix, vcd_env%dcdr_env%matrix_nosym_temp(1)%matrix)
337 CALL dbcsr_init_p(vcd_env%matrix_dcom(i, j)%matrix)
338 CALL dbcsr_copy(vcd_env%matrix_dcom(i, j)%matrix, matrix_ks(1)%matrix)
339 CALL dbcsr_set(vcd_env%matrix_dcom(i, j)%matrix, 0._dp)
340
341 CALL dbcsr_init_p(vcd_env%matrix_r_rxvr(i, j)%matrix)
342 CALL dbcsr_copy(vcd_env%matrix_r_rxvr(i, j)%matrix, vcd_env%dcdr_env%matrix_nosym_temp(1)%matrix)
343 CALL dbcsr_set(vcd_env%matrix_r_rxvr(i, j)%matrix, 0._dp)
344
345 CALL dbcsr_init_p(vcd_env%matrix_rxvr_r(i, j)%matrix)
346 CALL dbcsr_copy(vcd_env%matrix_rxvr_r(i, j)%matrix, vcd_env%dcdr_env%matrix_nosym_temp(1)%matrix)
347 CALL dbcsr_set(vcd_env%matrix_rxvr_r(i, j)%matrix, 0._dp)
348
349 CALL dbcsr_init_p(vcd_env%matrix_r_doublecom(i, j)%matrix)
350 CALL dbcsr_copy(vcd_env%matrix_r_doublecom(i, j)%matrix, vcd_env%dcdr_env%matrix_nosym_temp(1)%matrix)
351 CALL dbcsr_set(vcd_env%matrix_r_doublecom(i, j)%matrix, 0._dp)
352 END DO
353 END DO
354
355 ! matrix_hr: nonsymmetric dbcsr matrix
356 DO ispin = 1, nspins
357 DO i = 1, 3
358 CALL dbcsr_init_p(vcd_env%matrix_hr(ispin, i)%matrix)
359 CALL dbcsr_copy(vcd_env%matrix_hr(ispin, i)%matrix, vcd_env%dcdr_env%matrix_nosym_temp(1)%matrix)
360
361 CALL dbcsr_init_p(vcd_env%matrix_rh(ispin, i)%matrix)
362 CALL dbcsr_copy(vcd_env%matrix_rh(ispin, i)%matrix, vcd_env%dcdr_env%matrix_nosym_temp(1)%matrix)
363 END DO
364 END DO
365
366 ! drpnl for the operator
367 DO i = 1, 3
368 CALL dbcsr_init_p(vcd_env%matrix_drpnl(i)%matrix)
369 CALL dbcsr_copy(vcd_env%matrix_drpnl(i)%matrix, vcd_env%dcdr_env%matrix_nosym_temp(1)%matrix)
370 END DO
371
372 ! NVP matrices
373 ! hr matrices
374 my_matrix_hr_1d => vcd_env%matrix_hr(1, 1:3)
375 CALL build_rpnl_matrix(my_matrix_hr_1d, qs_kind_set, particle_set, sab_all, sap_ppnl, &
376 dft_control%qs_control%eps_ppnl, cell, [0._dp, 0._dp, 0._dp], &
377 direction_or=.true.)
378 CALL build_tr_matrix(my_matrix_hr_1d, qs_env, qs_kind_set, "ORB", sab_all, &
379 direction_or=.true., rc=[0._dp, 0._dp, 0._dp])
380 CALL build_rcore_matrix(my_matrix_hr_1d, qs_env, qs_kind_set, "ORB", sab_all, [0._dp, 0._dp, 0._dp])
381 CALL build_matrix_r_vhxc(vcd_env%matrix_hr, qs_env, [0._dp, 0._dp, 0._dp])
382
383 my_matrix_hr_1d => vcd_env%matrix_rh(1, 1:3)
384 CALL build_rpnl_matrix(my_matrix_hr_1d, qs_kind_set, particle_set, sab_all, sap_ppnl, &
385 dft_control%qs_control%eps_ppnl, cell, [0._dp, 0._dp, 0._dp], &
386 direction_or=.false.)
387 CALL build_tr_matrix(my_matrix_hr_1d, qs_env, qs_kind_set, "ORB", sab_all, &
388 direction_or=.false., rc=[0._dp, 0._dp, 0._dp])
389 CALL build_rcore_matrix(my_matrix_hr_1d, qs_env, qs_kind_set, "ORB", sab_all, [0._dp, 0._dp, 0._dp])
390 CALL build_matrix_r_vhxc(vcd_env%matrix_rh, qs_env, [0._dp, 0._dp, 0._dp])
391
392 ! commutator terms
393 ! - [V, r]
394 CALL build_com_mom_nl(qs_kind_set, sab_orb, sap_ppnl, dft_control%qs_control%eps_ppnl, &
395 particle_set, cell=cell, matrix_rv=vcd_env%hcom)
396 ! <[V, r] * r> and <r * [V, r]>
397 CALL build_com_rpnl_r(vcd_env%matrix_rcomr, qs_kind_set, sab_all, sap_ppnl, &
398 dft_control%qs_control%eps_ppnl, particle_set, cell, .true.)
399 CALL build_com_rpnl_r(vcd_env%matrix_rrcom, qs_kind_set, sab_all, sap_ppnl, &
400 dft_control%qs_control%eps_ppnl, particle_set, cell, .false.)
401
402 ! lin_mom
403 CALL build_lin_mom_matrix(qs_env, vcd_env%dipvel_ao)
404
405 ! AAT
406 ! The moments are set to zero and then recomputed in the routine.
407 CALL build_local_moments_der_matrix(qs_env, moments_der=vcd_env%moments_der, &
408 nmoments_der=2, nmoments=0, ref_point=[0._dp, 0._dp, 0._dp])
409
410 ! PP terms
411 CALL build_com_mom_nl(qs_kind_set, sab_orb, sap_ppnl, dft_control%qs_control%eps_ppnl, &
412 particle_set, matrix_rxrv=vcd_env%matrix_rxrv, ref_point=[0._dp, 0._dp, 0._dp], &
413 cell=cell)
414
415 CALL build_com_mom_nl(qs_kind_set, sab_all, sap_ppnl, dft_control%qs_control%eps_ppnl, &
416 particle_set, ref_point=[0._dp, 0._dp, 0._dp], cell=cell, &
417 matrix_r_rxvr=vcd_env%matrix_r_rxvr)
418
419 CALL build_com_mom_nl(qs_kind_set, sab_all, sap_ppnl, dft_control%qs_control%eps_ppnl, &
420 particle_set, ref_point=[0._dp, 0._dp, 0._dp], cell=cell, &
421 matrix_rxvr_r=vcd_env%matrix_rxvr_r)
422
423 ! Done with NVP matrices
424
425 CALL cp_print_key_finished_output(output_unit, logger, lr_section, &
426 "PRINT%PROGRAM_RUN_INFO")
427
428 CALL timestop(handle)
429
430 END SUBROUTINE vcd_env_init
431
432! *****************************************************************************
433!> \brief Deallocate the vcd environment
434!> \param qs_env ...
435!> \param vcd_env ...
436!> \author Edward Ditler
437! **************************************************************************************************
438 SUBROUTINE vcd_env_cleanup(qs_env, vcd_env)
439
440 TYPE(qs_environment_type), POINTER :: qs_env
441 TYPE(vcd_env_type) :: vcd_env
442
443 CHARACTER(LEN=*), PARAMETER :: routinen = 'vcd_env_cleanup'
444
445 INTEGER :: handle
446
447 CALL timeset(routinen, handle)
448
449 ! We can't run a NVPT/MFPT calculation without the coefficients dC/dR.
450 CALL dcdr_env_cleanup(qs_env, vcd_env%dcdr_env)
451
452 DEALLOCATE (vcd_env%apt_el_nvpt)
453 DEALLOCATE (vcd_env%apt_nuc_nvpt)
454 DEALLOCATE (vcd_env%apt_total_nvpt)
455 DEALLOCATE (vcd_env%aat_atom_nvpt)
456 DEALLOCATE (vcd_env%aat_atom_mfp)
457
458 CALL cp_fm_release(vcd_env%dCV)
459 CALL cp_fm_release(vcd_env%dCV_prime)
460 CALL cp_fm_release(vcd_env%op_dV)
461 CALL cp_fm_release(vcd_env%op_dB)
462
463 CALL cp_fm_release(vcd_env%dCB)
464 CALL cp_fm_release(vcd_env%dCB_prime)
465
466 ! DBCSR matrices
467 ! Probably, the memory requirements could be reduced by quite a bit
468 ! by not storing each term in its own set of matrices.
469 ! On the other hand, the memory bottleneck is usually the numerical
470 ! integration grid.
471 CALL dbcsr_deallocate_matrix_set(vcd_env%moments_der)
472 CALL dbcsr_deallocate_matrix_set(vcd_env%moments_der_right)
473 CALL dbcsr_deallocate_matrix_set(vcd_env%moments_der_left)
474 CALL dbcsr_deallocate_matrix_set(vcd_env%matrix_difdip2)
475 CALL dbcsr_deallocate_matrix_set(vcd_env%matrix_dSdV)
476 CALL dbcsr_deallocate_matrix_set(vcd_env%matrix_dSdB)
477 CALL dbcsr_deallocate_matrix_set(vcd_env%matrix_hxc_dsdv)
478 CALL dbcsr_deallocate_matrix_set(vcd_env%hcom)
479 CALL dbcsr_deallocate_matrix_set(vcd_env%matrix_rcomr)
480 CALL dbcsr_deallocate_matrix_set(vcd_env%matrix_rrcom)
481 CALL dbcsr_deallocate_matrix_set(vcd_env%matrix_dcom)
482 CALL dbcsr_deallocate_matrix_set(vcd_env%matrix_hr)
483 CALL dbcsr_deallocate_matrix_set(vcd_env%matrix_rh)
484 CALL dbcsr_deallocate_matrix_set(vcd_env%matrix_drpnl)
485 CALL dbcsr_deallocate_matrix_set(vcd_env%dipvel_ao)
486 CALL dbcsr_deallocate_matrix_set(vcd_env%dipvel_ao_delta)
487 CALL dbcsr_deallocate_matrix_set(vcd_env%matrix_rxrv)
488 CALL dbcsr_deallocate_matrix_set(vcd_env%matrix_r_rxvr)
489 CALL dbcsr_deallocate_matrix_set(vcd_env%matrix_rxvr_r)
490 CALL dbcsr_deallocate_matrix_set(vcd_env%matrix_r_doublecom)
491 CALL dbcsr_deallocate_matrix_set(vcd_env%matrix_nosym_temp_33)
492 CALL dbcsr_deallocate_matrix_set(vcd_env%matrix_nosym_temp2_33)
493 CALL timestop(handle)
494
495 END SUBROUTINE vcd_env_cleanup
496
497! **************************************************************************************************
498!> \brief Copied from linres_read_restart
499!> \param qs_env ...
500!> \param linres_section ...
501!> \param vec ...
502!> \param lambda ...
503!> \param beta ...
504!> \param tag ...
505!> \author Edward Ditler
506! **************************************************************************************************
507 SUBROUTINE vcd_read_restart(qs_env, linres_section, vec, lambda, beta, tag)
508 TYPE(qs_environment_type), POINTER :: qs_env
509 TYPE(section_vals_type), POINTER :: linres_section
510 TYPE(cp_fm_type), DIMENSION(:), INTENT(IN) :: vec
511 INTEGER, INTENT(IN) :: lambda, beta
512 CHARACTER(LEN=*) :: tag
513
514 CHARACTER(LEN=*), PARAMETER :: routinen = 'vcd_read_restart'
515
516 CHARACTER(LEN=default_path_length) :: filename
517 CHARACTER(LEN=default_string_length) :: my_middle
518 INTEGER :: beta_tmp, handle, i, i_block, ia, ie, iostat, iounit, ispin, j, lambda_tmp, &
519 max_block, n_rep_val, nao, nao_tmp, nmo, nmo_tmp, nspins, nspins_tmp, rst_unit
520 LOGICAL :: file_exists
521 REAL(kind=dp), DIMENSION(:, :), POINTER :: vecbuffer
522 TYPE(cp_fm_type), POINTER :: mo_coeff
523 TYPE(cp_logger_type), POINTER :: logger
524 TYPE(mo_set_type), DIMENSION(:), POINTER :: mos
525 TYPE(mp_para_env_type), POINTER :: para_env
526 TYPE(section_vals_type), POINTER :: print_key
527
528 file_exists = .false.
529
530 CALL timeset(routinen, handle)
531
532 NULLIFY (mos, para_env, logger, print_key, vecbuffer)
533 logger => cp_get_default_logger()
534
535 iounit = cp_print_key_unit_nr(logger, linres_section, &
536 "PRINT%PROGRAM_RUN_INFO", extension=".Log")
537
538 CALL get_qs_env(qs_env=qs_env, &
539 para_env=para_env, &
540 mos=mos)
541
542 nspins = SIZE(mos)
543
544 rst_unit = -1
545 IF (para_env%is_source()) THEN
546 CALL section_vals_val_get(linres_section, "WFN_RESTART_FILE_NAME", &
547 n_rep_val=n_rep_val)
548
549 CALL xstring(tag, ia, ie)
550 my_middle = "RESTART-"//tag(ia:ie)//trim("-")//trim(adjustl(cp_to_string(beta))) &
551 //trim("-")//trim(adjustl(cp_to_string(lambda)))
552
553 IF (n_rep_val > 0) THEN
554 CALL section_vals_val_get(linres_section, "WFN_RESTART_FILE_NAME", c_val=filename)
555 CALL xstring(filename, ia, ie)
556 filename = filename(ia:ie)//trim(my_middle)//".lr"
557 ELSE
558 ! try to read from the filename that is generated automatically from the printkey
559 print_key => section_vals_get_subs_vals(linres_section, "PRINT%RESTART")
560 filename = cp_print_key_generate_filename(logger, print_key, &
561 extension=".lr", middle_name=trim(my_middle), my_local=.false.)
562 END IF
563 INQUIRE (file=filename, exist=file_exists)
564 !
565 ! open file
566 IF (file_exists) THEN
567 CALL open_file(file_name=trim(filename), &
568 file_action="READ", &
569 file_form="UNFORMATTED", &
570 file_position="REWIND", &
571 file_status="OLD", &
572 unit_number=rst_unit)
573
574 IF (iounit > 0) WRITE (iounit, "(T2,A)") &
575 "LINRES| Reading response wavefunctions from the restart file <"//trim(adjustl(filename))//">"
576 ELSE
577 IF (iounit > 0) WRITE (iounit, "(T2,A)") &
578 "LINRES| Restart file <"//trim(adjustl(filename))//"> not found"
579 END IF
580 END IF
581
582 CALL para_env%bcast(file_exists)
583
584 IF (file_exists) THEN
585
586 CALL get_mo_set(mos(1), mo_coeff=mo_coeff)
587 CALL cp_fm_get_info(mo_coeff, nrow_global=nao, ncol_block=max_block)
588
589 ALLOCATE (vecbuffer(nao, max_block))
590 !
591 ! read headers
592 IF (rst_unit > 0) READ (rst_unit, iostat=iostat) lambda_tmp, beta_tmp, nspins_tmp, nao_tmp
593 CALL para_env%bcast(iostat)
594
595 CALL para_env%bcast(beta_tmp)
596 CALL para_env%bcast(lambda_tmp)
597 CALL para_env%bcast(nspins_tmp)
598 CALL para_env%bcast(nao_tmp)
599
600 ! check that the number nao, nmo and nspins are
601 ! the same as in the current mos
602 IF (nspins_tmp .NE. nspins) THEN
603 cpabort("nspins not consistent")
604 END IF
605 IF (nao_tmp .NE. nao) cpabort("nao not consistent")
606 ! check that it's the right file
607 ! the same as in the current mos
608 IF (lambda_tmp .NE. lambda) cpabort("lambda not consistent")
609 IF (beta_tmp .NE. beta) cpabort("beta not consistent")
610 !
611 DO ispin = 1, nspins
612 CALL get_mo_set(mos(ispin), mo_coeff=mo_coeff)
613 CALL cp_fm_get_info(mo_coeff, ncol_global=nmo)
614 !
615 IF (rst_unit > 0) READ (rst_unit) nmo_tmp
616 CALL para_env%bcast(nmo_tmp)
617 IF (nmo_tmp .NE. nmo) cpabort("nmo not consistent")
618 !
619 ! read the response
620 DO i = 1, nmo, max(max_block, 1)
621 i_block = min(max_block, nmo - i + 1)
622 DO j = 1, i_block
623 IF (rst_unit > 0) READ (rst_unit) vecbuffer(1:nao, j)
624 END DO
625 CALL para_env%bcast(vecbuffer)
626 CALL cp_fm_set_submatrix(vec(ispin), vecbuffer, 1, i, nao, i_block)
627 END DO
628 END DO
629
630 IF (iostat /= 0) THEN
631 IF (iounit > 0) WRITE (iounit, "(T2,A)") &
632 "LINRES| Restart file <"//trim(adjustl(filename))//"> not found"
633 END IF
634
635 DEALLOCATE (vecbuffer)
636
637 END IF
638
639 IF (para_env%is_source()) THEN
640 IF (file_exists) CALL close_file(unit_number=rst_unit)
641 END IF
642
643 CALL timestop(handle)
644
645 END SUBROUTINE vcd_read_restart
646
647! **************************************************************************************************
648!> \brief Copied from linres_write_restart
649!> \param qs_env ...
650!> \param linres_section ...
651!> \param vec ...
652!> \param lambda ...
653!> \param beta ...
654!> \param tag ...
655!> \author Edward Ditler
656! **************************************************************************************************
657 SUBROUTINE vcd_write_restart(qs_env, linres_section, vec, lambda, beta, tag)
658 TYPE(qs_environment_type), POINTER :: qs_env
659 TYPE(section_vals_type), POINTER :: linres_section
660 TYPE(cp_fm_type), DIMENSION(:), INTENT(IN) :: vec
661 INTEGER, INTENT(IN) :: lambda, beta
662 CHARACTER(LEN=*) :: tag
663
664 CHARACTER(LEN=*), PARAMETER :: routinen = 'vcd_write_restart'
665
666 CHARACTER(LEN=default_path_length) :: filename
667 CHARACTER(LEN=default_string_length) :: my_middle, my_pos, my_status
668 INTEGER :: handle, i, i_block, ia, ie, iounit, &
669 ispin, j, max_block, nao, nmo, nspins, &
670 rst_unit
671 REAL(kind=dp), DIMENSION(:, :), POINTER :: vecbuffer
672 TYPE(cp_fm_type), POINTER :: mo_coeff
673 TYPE(cp_logger_type), POINTER :: logger
674 TYPE(mo_set_type), DIMENSION(:), POINTER :: mos
675 TYPE(mp_para_env_type), POINTER :: para_env
676 TYPE(section_vals_type), POINTER :: print_key
677
678 NULLIFY (logger, mo_coeff, mos, para_env, print_key, vecbuffer)
679
680 CALL timeset(routinen, handle)
681
682 logger => cp_get_default_logger()
683
684 IF (btest(cp_print_key_should_output(logger%iter_info, linres_section, "PRINT%RESTART", &
685 used_print_key=print_key), &
686 cp_p_file)) THEN
687
688 iounit = cp_print_key_unit_nr(logger, linres_section, &
689 "PRINT%PROGRAM_RUN_INFO", extension=".Log")
690
691 CALL get_qs_env(qs_env=qs_env, &
692 mos=mos, &
693 para_env=para_env)
694
695 nspins = SIZE(mos)
696
697 my_status = "REPLACE"
698 my_pos = "REWIND"
699 CALL xstring(tag, ia, ie)
700 my_middle = "RESTART-"//tag(ia:ie)//trim("-")//trim(adjustl(cp_to_string(beta))) &
701 //trim("-")//trim(adjustl(cp_to_string(lambda)))
702 rst_unit = cp_print_key_unit_nr(logger, linres_section, "PRINT%RESTART", &
703 extension=".lr", middle_name=trim(my_middle), file_status=trim(my_status), &
704 file_position=trim(my_pos), file_action="WRITE", file_form="UNFORMATTED")
705
706 filename = cp_print_key_generate_filename(logger, print_key, &
707 extension=".lr", middle_name=trim(my_middle), my_local=.false.)
708
709 IF (iounit > 0) THEN
710 WRITE (unit=iounit, fmt="(T2,A)") &
711 "LINRES| Writing response functions to the restart file <"//trim(adjustl(filename))//">"
712 END IF
713
714 !
715 ! write data to file
716 ! use the scalapack block size as a default for buffering columns
717 CALL get_mo_set(mos(1), mo_coeff=mo_coeff)
718 CALL cp_fm_get_info(mo_coeff, nrow_global=nao, ncol_block=max_block)
719 ALLOCATE (vecbuffer(nao, max_block))
720
721 IF (rst_unit > 0) WRITE (rst_unit) lambda, beta, nspins, nao
722
723 DO ispin = 1, nspins
724 CALL cp_fm_get_info(vec(ispin), ncol_global=nmo)
725
726 IF (rst_unit > 0) WRITE (rst_unit) nmo
727
728 DO i = 1, nmo, max(max_block, 1)
729 i_block = min(max_block, nmo - i + 1)
730 CALL cp_fm_get_submatrix(vec(ispin), vecbuffer, 1, i, nao, i_block)
731 ! doing this in one write would increase efficiency, but breaks RESTART compatibility.
732 ! to old ones, and in cases where max_block is different between runs, as might happen during
733 ! restarts with a different number of CPUs
734 DO j = 1, i_block
735 IF (rst_unit > 0) WRITE (rst_unit) vecbuffer(1:nao, j)
736 END DO
737 END DO
738 END DO
739
740 DEALLOCATE (vecbuffer)
741
742 CALL cp_print_key_finished_output(rst_unit, logger, linres_section, &
743 "PRINT%RESTART")
744 END IF
745
746 CALL timestop(handle)
747
748 END SUBROUTINE vcd_write_restart
749
750! **************************************************************************************************
751!> \brief Print the APTs, AATs, and sum rules
752!> \param vcd_env ...
753!> \param qs_env ...
754!> \author Edward Ditler
755! **************************************************************************************************
756 SUBROUTINE vcd_print(vcd_env, qs_env)
757 TYPE(vcd_env_type) :: vcd_env
758 TYPE(qs_environment_type), POINTER :: qs_env
759
760 CHARACTER(len=*), PARAMETER :: routinen = 'vcd_print'
761
762 CHARACTER(LEN=default_string_length) :: description
763 INTEGER :: alpha, beta, delta, gamma, handle, i, l, &
764 lambda, natom, nsubset, output_unit
765 REAL(dp) :: mean, standard_deviation, &
766 standard_deviation_sum
767 REAL(dp), DIMENSION(:, :, :), POINTER :: apt_el_dcdr, apt_el_nvpt, apt_nuc_dcdr, &
768 apt_nuc_nvpt, apt_total_dcdr, &
769 apt_total_nvpt
770 REAL(dp), DIMENSION(:, :, :, :), POINTER :: apt_center_dcdr, apt_subset_dcdr
771 REAL(kind=dp), DIMENSION(3, 3) :: sum_rule_0, sum_rule_0_second, &
772 sum_rule_1, sum_rule_2, &
773 sum_rule_2_second, sum_rule_3_mfp, &
774 sum_rule_3_second
775 TYPE(cp_logger_type), POINTER :: logger
776 TYPE(cp_result_type), POINTER :: results
777 TYPE(molecule_type), DIMENSION(:), POINTER :: molecule_set
778 TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
779 TYPE(section_vals_type), POINTER :: vcd_section
780
781 CALL timeset(routinen, handle)
782
783 NULLIFY (logger)
784
785 logger => cp_get_default_logger()
786 output_unit = cp_logger_get_default_io_unit(logger)
787
788 vcd_section => section_vals_get_subs_vals(qs_env%input, "PROPERTIES%LINRES%VCD")
789
790 NULLIFY (particle_set)
791 CALL get_qs_env(qs_env=qs_env, particle_set=particle_set, molecule_set=molecule_set)
792 natom = SIZE(particle_set)
793 nsubset = SIZE(molecule_set)
794
795 apt_el_dcdr => vcd_env%dcdr_env%apt_el_dcdr
796 apt_nuc_dcdr => vcd_env%dcdr_env%apt_nuc_dcdr
797 apt_total_dcdr => vcd_env%dcdr_env%apt_total_dcdr
798 apt_subset_dcdr => vcd_env%dcdr_env%apt_el_dcdr_per_subset
799 apt_center_dcdr => vcd_env%dcdr_env%apt_el_dcdr_per_center
800
801 apt_el_nvpt => vcd_env%apt_el_nvpt
802 apt_nuc_nvpt => vcd_env%apt_nuc_nvpt
803 apt_total_nvpt => vcd_env%apt_total_nvpt
804
805 IF (vcd_env%output_unit > 0) WRITE (vcd_env%output_unit, "(A)") &
806 'APT | Write the final APT matrix per atom (Position perturbation)'
807 DO l = 1, natom
808 IF (vcd_env%output_unit > 0) WRITE (vcd_env%output_unit, "(A,I3,A,F15.6)") &
809 'APT | Atom', l, ' - GAPT ', &
810 (apt_total_dcdr(1, 1, l) &
811 + apt_total_dcdr(2, 2, l) &
812 + apt_total_dcdr(3, 3, l))/3._dp
813 DO i = 1, 3
814 IF (vcd_env%output_unit > 0) WRITE (vcd_env%output_unit, "(A,F15.6,F15.6,F15.6)") "APT | ", apt_total_dcdr(i, :, l)
815 END DO
816 END DO
817
818 IF (vcd_env%output_unit > 0) WRITE (vcd_env%output_unit, "(A)") &
819 'NVP | Write the final APT matrix per atom (Velocity perturbation)'
820 DO l = 1, natom
821 IF (vcd_env%output_unit > 0) WRITE (vcd_env%output_unit, "(A,I3,A,F15.6)") &
822 'NVP | Atom', l, ' - GAPT ', &
823 (apt_total_nvpt(1, 1, l) &
824 + apt_total_nvpt(2, 2, l) &
825 + apt_total_nvpt(3, 3, l))/3._dp
826 DO i = 1, 3
827 IF (vcd_env%output_unit > 0) &
828 WRITE (vcd_env%output_unit, "(A,F15.6,F15.6,F15.6)") &
829 "NVP | ", apt_total_nvpt(i, :, l)
830 END DO
831 END DO
832
833 IF (vcd_env%output_unit > 0) WRITE (vcd_env%output_unit, "(A)") &
834 'NVP | Write the final AAT matrix per atom (Velocity perturbation)'
835 DO l = 1, natom
836 IF (vcd_env%output_unit > 0) WRITE (vcd_env%output_unit, "(A,I3)") &
837 'NVP | Atom', l
838 DO i = 1, 3
839 IF (vcd_env%output_unit > 0) &
840 WRITE (vcd_env%output_unit, "(A,F15.6,F15.6,F15.6)") &
841 "NVP | ", vcd_env%aat_atom_nvpt(i, :, l)
842 END DO
843 END DO
844
845 IF (vcd_env%do_mfp) THEN
846 IF (vcd_env%output_unit > 0) WRITE (vcd_env%output_unit, "(A)") &
847 'MFP | Write the final AAT matrix per atom (Magnetic Field perturbation)'
848 DO l = 1, natom
849 IF (vcd_env%output_unit > 0) WRITE (vcd_env%output_unit, "(A,I3)") &
850 'MFP | Atom', l
851 DO i = 1, 3
852 IF (vcd_env%output_unit > 0) &
853 WRITE (vcd_env%output_unit, "(A,F15.6,F15.6,F15.6)") &
854 "MFP | ", vcd_env%aat_atom_mfp(i, :, l)
855 END DO
856 END DO
857 END IF
858
859 ! Get the dipole
860 CALL get_qs_env(qs_env, results=results)
861 description = "[DIPOLE]"
862 CALL get_results(results=results, description=description, values=vcd_env%dcdr_env%dipole_pos(1:3))
863
864 ! Sum rules [for all alpha, beta]
865 sum_rule_0 = 0._dp
866 sum_rule_1 = 0._dp
867 sum_rule_2 = 0._dp
868 sum_rule_0_second = 0._dp
869 sum_rule_2_second = 0._dp
870 sum_rule_3_second = 0._dp
871 sum_rule_3_mfp = 0._dp
872 standard_deviation = 0._dp
873 standard_deviation_sum = 0._dp
874
875 DO alpha = 1, 3
876 DO beta = 1, 3
877 ! 0: sum_lambda apt(alpha, beta, lambda)
878 DO lambda = 1, natom
879 sum_rule_0(alpha, beta) = sum_rule_0(alpha, beta) &
880 + apt_total_dcdr(alpha, beta, lambda)
881 sum_rule_0_second(alpha, beta) = sum_rule_0_second(alpha, beta) &
882 + apt_total_nvpt(alpha, beta, lambda)
883 END DO
884
885 ! 1: sum_gamma epsilon_(alpha beta gamma) mu_gamma
886 DO gamma = 1, 3
887 sum_rule_1(alpha, beta) = sum_rule_1(alpha, beta) &
888 + levi_civita(alpha, beta, gamma)*vcd_env%dcdr_env%dipole_pos(gamma)
889 END DO
890
891 ! 2: sum_(lambda gamma delta) R^lambda_gamma apt(delta, alpha, lambda)
892 DO lambda = 1, natom
893 DO gamma = 1, 3
894 DO delta = 1, 3
895 sum_rule_2(alpha, beta) = sum_rule_2(alpha, beta) &
896 + levi_civita(beta, gamma, delta) &
897 *particle_set(lambda)%r(gamma) &
898 *apt_total_dcdr(delta, alpha, lambda)
899 sum_rule_2_second(alpha, beta) = sum_rule_2_second(alpha, beta) &
900 + levi_civita(beta, gamma, delta) &
901 *particle_set(lambda)%r(gamma) &
902 *apt_total_nvpt(delta, alpha, lambda)
903 END DO
904 END DO
905 END DO
906
907 ! 3: 2c * sum_lambda aat(alpha, beta, lambda)
908 DO lambda = 1, natom
909 sum_rule_3_second(alpha, beta) = sum_rule_3_second(alpha, beta) &
910 + vcd_env%aat_atom_nvpt(alpha, beta, lambda)
911 ! + 2._dp*c_light_au*vcd_env%aat_atom_nvpt(alpha, beta, lambda)
912 END DO
913
914 IF (vcd_env%do_mfp) THEN
915 ! 3: 2c * sum_lambda aat(alpha, beta, lambda)
916 DO lambda = 1, natom
917 sum_rule_3_mfp(alpha, beta) = sum_rule_3_mfp(alpha, beta) &
918 + vcd_env%aat_atom_mfp(alpha, beta, lambda)
919 END DO
920 END IF
921
922 END DO ! beta
923 END DO ! alpha
924
925 IF (vcd_env%output_unit > 0) WRITE (vcd_env%output_unit, "(A)") "APT | Position perturbation sum rules"
926 IF (vcd_env%output_unit > 0) WRITE (vcd_env%output_unit, "(A,T19,A,T35,A,T50,A,T65,A)") &
927 "APT |", " Total APT", "Dipole", "R * APT", "AAT"
928 standard_deviation_sum = 0._dp
929 DO alpha = 1, 3
930 DO beta = 1, 3
931 mean = (sum_rule_1(alpha, beta) + sum_rule_2(alpha, beta) + sum_rule_3_mfp(alpha, beta))/3
932 standard_deviation = &
933 sqrt((sum_rule_1(alpha, beta)**2 + sum_rule_2(alpha, beta)**2 + sum_rule_3_mfp(alpha, beta)**2)/3 &
934 - mean**2)
935 standard_deviation_sum = standard_deviation_sum + standard_deviation
936
937 IF (vcd_env%output_unit > 0) WRITE (vcd_env%output_unit, &
938 "(A,I3,I3,F15.6,F15.6,F15.6,F15.6,F15.6)") &
939 "APT | ", &
940 alpha, beta, &
941 sum_rule_0(alpha, beta), &
942 sum_rule_1(alpha, beta), &
943 sum_rule_2(alpha, beta), &
944 sum_rule_3_mfp(alpha, beta), &
945 standard_deviation
946 END DO
947 END DO
948 IF (vcd_env%output_unit > 0) WRITE (vcd_env%output_unit, "(T73,F15.6)") standard_deviation_sum
949
950 IF (vcd_env%output_unit > 0) THEN
951 WRITE (vcd_env%output_unit, "(A)") "NVP | Velocity perturbation sum rules"
952 WRITE (vcd_env%output_unit, "(A,T19,A,T35,A,T50,A,T65,A)") "NVP |", " Total APT", "Dipole", "R * APT", "AAT"
953 END IF
954
955 standard_deviation_sum = 0._dp
956 DO alpha = 1, 3
957 DO beta = 1, 3
958 mean = (sum_rule_1(alpha, beta) + sum_rule_2_second(alpha, beta) + sum_rule_3_second(alpha, beta))/3
959 standard_deviation = &
960 sqrt((sum_rule_1(alpha, beta)**2 + sum_rule_2_second(alpha, beta)**2 + sum_rule_3_second(alpha, beta)**2)/3 &
961 - mean**2)
962 standard_deviation_sum = standard_deviation_sum + standard_deviation
963 IF (vcd_env%output_unit > 0) WRITE (vcd_env%output_unit, &
964 "(A,I3,I3,F15.6,F15.6,F15.6,F15.6,F15.6)") &
965 "NVP | ", &
966 alpha, &
967 beta, &
968 sum_rule_0_second(alpha, beta), &
969 sum_rule_1(alpha, beta), &
970 sum_rule_2_second(alpha, beta), &
971 sum_rule_3_second(alpha, beta), &
972 standard_deviation
973 END DO
974 END DO
975 IF (vcd_env%output_unit > 0) WRITE (vcd_env%output_unit, "(T73,F15.6)") standard_deviation_sum
976
977 CALL timestop(handle)
978 END SUBROUTINE vcd_print
979
980END MODULE qs_vcd_utils
cp_dbcsr_api::dbcsr_create
Definition cp_dbcsr_api.F:192
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:87
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:439
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:368
cp_dbcsr_api::dbcsr_init_p
subroutine, public dbcsr_init_p(matrix)
...
Definition cp_dbcsr_api.F:205
cp_dbcsr_api::dbcsr_set
subroutine, public dbcsr_set(matrix, alpha)
...
Definition cp_dbcsr_api.F:1181
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:308
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:119
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:501
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:1009
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:761
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:894
cp_fm_types::cp_fm_create
subroutine, public cp_fm_create(matrix, matrix_struct, name, use_sp)
creates a new full matrix with the given structure
Definition cp_fm_types.F:164
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:515
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:1063
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:17
input_constants::use_mom_ref_user
integer, parameter, public use_mom_ref_user
Definition input_constants.F:497
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:731
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:1047
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:23
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:1003
qs_dcdr_utils::dcdr_env_init
subroutine, public dcdr_env_init(dcdr_env, qs_env)
Initialize the dcdr environment.
Definition qs_dcdr_utils.F:653
qs_environment_types
Definition qs_environment_types.F:14
qs_environment_types::get_qs_env
subroutine, public get_qs_env(qs_env, atomic_kind_set, qs_kind_set, cell, super_cell, cell_ref, use_ref_cell, kpoints, dft_control, mos, sab_orb, sab_all, qmmm, qmmm_periodic, sac_ae, sac_ppl, sac_lri, sap_ppnl, sab_vdw, sab_scp, sap_oce, sab_lrc, sab_se, sab_xtbe, sab_tbe, sab_core, sab_xb, sab_xtb_pp, 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, 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)
Get the QUICKSTEP environment.
Definition qs_environment_types.F:514
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:397
qs_moments
Calculates the moment integrals <a|r^m|b> and <a|r x d/dr|b>
Definition qs_moments.F:14
qs_moments::build_local_moments_der_matrix
subroutine, public build_local_moments_der_matrix(qs_env, moments_der, nmoments_der, nmoments, ref_point, moments)
Calculate right-hand sided derivatives of multipole moments, e. g. < a | xy d/dz | b > Optionally sto...
Definition qs_moments.F:792
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)
Calculation of the linear momentum matrix <mu|∂|nu> over Cartesian Gaussian functions.
Definition qs_operators_ao.F:74
qs_vcd_ao
Definition qs_vcd_ao.F:7
qs_vcd_ao::build_rpnl_matrix
subroutine, public build_rpnl_matrix(matrix_rv, qs_kind_set, particle_set, sab_all, sap_ppnl, eps_ppnl, cell, ref_point, direction_or)
Product of r with V_nl. Adapted from build_com_rpnl.
Definition qs_vcd_ao.F:188
qs_vcd_ao::build_matrix_r_vhxc
subroutine, public build_matrix_r_vhxc(matrix_rv, qs_env, rc)
Commutator of the Hartree+XC potentials with r.
Definition qs_vcd_ao.F:979
qs_vcd_ao::build_rcore_matrix
subroutine, public build_rcore_matrix(matrix_rcore, qs_env, qs_kind_set, basis_type, sab_nl, rf)
Commutator of the of the local part of the pseudopotential with r.
Definition qs_vcd_ao.F:629
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:1550
qs_vcd_ao::build_tr_matrix
subroutine, public build_tr_matrix(matrix_tr, qs_env, qs_kind_set, basis_type, sab_nl, direction_or, rc)
Calculation of the product Tr or rT over Cartesian Gaussian functions.
Definition qs_vcd_ao.F:389
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:757
qs_vcd_utils::vcd_env_cleanup
subroutine, public vcd_env_cleanup(qs_env, vcd_env)
Deallocate the vcd environment.
Definition qs_vcd_utils.F:439
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:658
qs_vcd_utils::vcd_env_init
subroutine, public vcd_env_init(vcd_env, qs_env)
Initialize the vcd environment.
Definition qs_vcd_utils.F:96
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:508
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:55
cp_control_types::dft_control_type
Definition cp_control_types.F:570
cp_dbcsr_api::dbcsr_p_type
Definition cp_dbcsr_api.F:170
cp_fm_types::cp_fm_type
represent a full matrix
Definition cp_fm_types.F:113
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:763
molecule_types::molecule_type
Definition molecule_types.F:110
particle_types::particle_type
Definition particle_types.F:35
qs_environment_types::qs_environment_type
Definition qs_environment_types.F:217
qs_kind_types::qs_kind_type
Provides all information about a quickstep kind.
Definition qs_kind_types.F:171
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:136
qs_linres_types::vcd_env_type
Definition qs_linres_types.F:305
qs_mo_types::mo_set_type
Definition qs_mo_types.F:46
qs_neighbor_list_types::neighbor_list_set_p_type
Definition qs_neighbor_list_types.F:67