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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
8! **************************************************************************************************
9!> \brief routines for DFT+NEGF calculations (coupling with the quantum transport code OMEN)
10!> \par History
11!> 12.2012 created external_scf_method [Hossein Bani-Hashemian]
12!> 05.2013 created rotines to work with C-interoperable matrices [Hossein Bani-Hashemian]
13!> 07.2013 created transport_env routines [Hossein Bani-Hashemian]
14!> 11.2014 switch to CSR matrices [Hossein Bani-Hashemian]
15!> 12.2014 merged [Hossein Bani-Hashemian]
16!> 04.2016 added imaginary DM and current density cube [Hossein Bani-Hashemian]
17!> \author Mohammad Hossein Bani-Hashemian
18! **************************************************************************************************
19MODULE transport
20 USE iso_c_binding, ONLY: c_associated,&
21 c_bool,&
22 c_double,&
23 c_f_procpointer,&
24 c_int,&
25 c_loc,&
26 c_null_ptr,&
27 c_ptr
28 USE atomic_kind_types, ONLY: atomic_kind_type,&
29 get_atomic_kind
30 USE bibliography, ONLY: bruck2014,&
31 cite_reference
32 USE cp_control_types, ONLY: dft_control_type
33 USE cp_dbcsr_api, ONLY: &
34 dbcsr_convert_csr_to_dbcsr, dbcsr_convert_dbcsr_to_csr, dbcsr_copy, dbcsr_create, &
35 dbcsr_csr_create, dbcsr_csr_create_from_dbcsr, dbcsr_csr_dbcsr_blkrow_dist, &
36 dbcsr_csr_print_sparsity, dbcsr_csr_type, dbcsr_deallocate_matrix, dbcsr_desymmetrize, &
37 dbcsr_has_symmetry, dbcsr_set, dbcsr_type, dbcsr_type_no_symmetry
38 USE cp_dbcsr_cp2k_link, ONLY: cp_dbcsr_to_csr_screening
39 USE cp_log_handling, ONLY: cp_get_default_logger,&
40 cp_logger_get_default_unit_nr,&
41 cp_logger_type
42 USE cp_output_handling, ONLY: cp_p_file,&
43 cp_print_key_finished_output,&
44 cp_print_key_should_output,&
45 cp_print_key_unit_nr
46 USE cp_realspace_grid_cube, ONLY: cp_pw_to_cube
47 USE input_section_types, ONLY: section_get_ivals,&
48 section_vals_get,&
49 section_vals_get_subs_vals,&
50 section_vals_type,&
51 section_vals_val_get
52 USE kinds, ONLY: dp
53 USE particle_list_types, ONLY: particle_list_type
54 USE particle_methods, ONLY: get_particle_set
55 USE particle_types, ONLY: particle_type
56 USE physcon, ONLY: boltzmann,&
57 e_charge,&
58 evolt,&
59 h_bar
60 USE pw_env_types, ONLY: pw_env_get,&
61 pw_env_type
62 USE pw_methods, ONLY: pw_zero
63 USE pw_pool_types, ONLY: pw_pool_type
64 USE pw_types, ONLY: pw_c1d_gs_type,&
65 pw_r3d_rs_type
66 USE qs_environment_types, ONLY: get_qs_env,&
67 qs_environment_type,&
68 set_qs_env
69 USE qs_kind_types, ONLY: get_qs_kind,&
70 qs_kind_type
71 USE qs_ks_types, ONLY: qs_ks_env_type
72 USE qs_linres_current, ONLY: calculate_jrho_resp
73 USE qs_linres_types, ONLY: current_env_type
74 USE qs_rho_types, ONLY: qs_rho_get,&
75 qs_rho_type
76 USE qs_subsys_types, ONLY: qs_subsys_get,&
77 qs_subsys_type
78 USE transport_env_types, ONLY: cp2k_csr_interop_type,&
79 cp2k_transport_parameters,&
80 csr_interop_matrix_get_info,&
81 csr_interop_nullify,&
82 transport_env_type
83#include "./base/base_uses.f90"
84
85 IMPLICIT NONE
86
87 PRIVATE
88
89 CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'transport'
90
91 PUBLIC :: transport_env_create, transport_initialize, external_scf_method
92 PUBLIC :: qs_scf_post_transport
93
94!> interface between C/C++ and FORTRAN
95 INTERFACE c_func_interface
96! **************************************************************************************************
97!> \brief C routine that takes the S and H matrices as input and outputs a P matrix
98!> \param cp2k_transport_params transport parameters read form a CP2K input file
99!> \param s_mat C-interoperable overlap matrix
100!> \param ks_mat C-interoperable Kohn-Sham matrix
101!> \param p_mat C-interoperable density matrix
102!> \param imagp_mat C-interoperable imaginary density matrix
103!> \author Mohammad Hossein Bani-Hashemian
104! **************************************************************************************************
105 SUBROUTINE c_scf_routine(cp2k_transport_params, s_mat, ks_mat, p_mat, imagp_mat) BIND(C)
106 IMPORT :: c_int, c_ptr, cp2k_csr_interop_type, cp2k_transport_parameters
107 IMPLICIT NONE
108 TYPE(cp2k_transport_parameters), VALUE, INTENT(IN) :: cp2k_transport_params
109 TYPE(cp2k_csr_interop_type), VALUE, INTENT(IN) :: s_mat
110 TYPE(cp2k_csr_interop_type), VALUE, INTENT(IN) :: ks_mat
111 TYPE(cp2k_csr_interop_type), INTENT(INOUT) :: p_mat
112 TYPE(cp2k_csr_interop_type), INTENT(INOUT) :: imagp_mat
113 END SUBROUTINE c_scf_routine
114 END INTERFACE c_func_interface
115
116CONTAINS
117
118! **************************************************************************************************
119!> \brief creates the transport environment
120!> \param[inout] qs_env the qs_env containing the transport_env
121!> \author Mohammad Hossein Bani-Hashemian
122! **************************************************************************************************
123 SUBROUTINE transport_env_create(qs_env)
124 TYPE(qs_environment_type), POINTER :: qs_env
125
126 CHARACTER(LEN=*), PARAMETER :: routinen = 'transport_env_create'
127
128 INTEGER :: handle
129 TYPE(dft_control_type), POINTER :: dft_control
130 TYPE(section_vals_type), POINTER :: input
131 TYPE(transport_env_type), POINTER :: transport_env
132
133 CALL timeset(routinen, handle)
134
135 CALL get_qs_env(qs_env, &
136 transport_env=transport_env, &
137 dft_control=dft_control, &
138 input=input)
139
140 cpassert(.NOT. ASSOCIATED(transport_env))
141
142 ALLOCATE (transport_env)
143
144 CALL transport_init_read_input(input, transport_env)
145 CALL transport_set_contact_params(qs_env, transport_env)
146
147 CALL set_qs_env(qs_env, transport_env=transport_env)
148
149 CALL timestop(handle)
150
151 END SUBROUTINE transport_env_create
152
153! **************************************************************************************************
154!> \brief intitializes all fields of transport_env using the parameters read from
155!> the corresponding input section
156!> \param[inout] input the input file
157!> \param[inout] transport_env the transport_env to be initialized
158!> \author Mohammad Hossein Bani-Hashemian
159! **************************************************************************************************
160 SUBROUTINE transport_init_read_input(input, transport_env)
161 TYPE(section_vals_type), POINTER :: input
162 TYPE(transport_env_type), INTENT(INOUT) :: transport_env
163
164 CHARACTER(len=*), PARAMETER :: routinen = 'transport_init_read_input'
165
166 INTEGER :: contact_bandwidth, contact_injsign, &
167 contact_natoms, contact_start, handle, &
168 i, n_contacts, stride_contacts
169 INTEGER, DIMENSION(:), POINTER :: i_vals
170 LOGICAL :: contact_explicit, injecting_contact, &
171 obc_equilibrium, one_circle
172 TYPE(section_vals_type), POINTER :: beyn_section, contact_section, &
173 pexsi_section, transport_section
174
175 CALL timeset(routinen, handle)
176
177 transport_section => section_vals_get_subs_vals(input, "DFT%TRANSPORT")
178 contact_section => section_vals_get_subs_vals(transport_section, "CONTACT")
179 beyn_section => section_vals_get_subs_vals(transport_section, "BEYN")
180 pexsi_section => section_vals_get_subs_vals(transport_section, "PEXSI")
181 CALL section_vals_get(contact_section, explicit=contact_explicit, n_repetition=n_contacts)
182
183 NULLIFY (i_vals)
184! read from input
185 CALL section_vals_val_get(transport_section, "TRANSPORT_METHOD", i_val=transport_env%params%method)
186 CALL section_vals_val_get(transport_section, "INJECTION_METHOD", i_val=transport_env%params%injection_method)
187 CALL section_vals_val_get(transport_section, "REAL_AXIS_INTEGRATION_METHOD", &
188 i_val=transport_env%params%rlaxis_integration_method)
189 CALL section_vals_val_get(transport_section, "QT_FORMALISM", i_val=transport_env%params%qt_formalism)
190 CALL section_vals_val_get(transport_section, "LINEAR_SOLVER", i_val=transport_env%params%linear_solver)
191 CALL section_vals_val_get(transport_section, "MATRIX_INVERSION_METHOD", &
192 i_val=transport_env%params%matrixinv_method)
193 CALL section_vals_val_get(transport_section, "CONTACT_FILLING", i_val=transport_env%params%transport_neutral)
194 CALL section_vals_val_get(transport_section, "N_KPOINTS", i_val=transport_env%params%n_kpoint)
195 CALL section_vals_val_get(transport_section, "NUM_INTERVAL", i_val=transport_env%params%num_interval)
196 CALL section_vals_val_get(transport_section, "TASKS_PER_ENERGY_POINT", &
197 i_val=transport_env%params%tasks_per_energy_point)
198 CALL section_vals_val_get(transport_section, "TASKS_PER_POLE", i_val=transport_env%params%tasks_per_pole)
199 CALL section_vals_val_get(transport_section, "NUM_POLE", i_val=transport_env%params%num_pole)
200 CALL section_vals_val_get(transport_section, "GPUS_PER_POINT", i_val=transport_env%params%gpus_per_point)
201 CALL section_vals_val_get(transport_section, "N_POINTS_INV", i_val=transport_env%params%n_points_inv)
202 CALL section_vals_val_get(transport_section, "COLZERO_THRESHOLD", r_val=transport_env%params%colzero_threshold)
203 CALL section_vals_val_get(transport_section, "EPS_LIMIT", r_val=transport_env%params%eps_limit)
204 CALL section_vals_val_get(transport_section, "EPS_LIMIT_CC", r_val=transport_env%params%eps_limit_cc)
205 CALL section_vals_val_get(transport_section, "EPS_DECAY", r_val=transport_env%params%eps_decay)
206 CALL section_vals_val_get(transport_section, "EPS_SINGULARITY_CURVATURES", &
207 r_val=transport_env%params%eps_singularity_curvatures)
208 CALL section_vals_val_get(transport_section, "EPS_MU", r_val=transport_env%params%eps_mu)
209 CALL section_vals_val_get(transport_section, "EPS_EIGVAL_DEGEN", r_val=transport_env%params%eps_eigval_degen)
210 CALL section_vals_val_get(transport_section, "EPS_FERMI", r_val=transport_env%params%eps_fermi)
211 CALL section_vals_val_get(transport_section, "ENERGY_INTERVAL", r_val=transport_env%params%energy_interval)
212 CALL section_vals_val_get(transport_section, "MIN_INTERVAL", r_val=transport_env%params%min_interval)
213 CALL section_vals_val_get(transport_section, "TEMPERATURE", r_val=transport_env%params%temperature)
214 CALL section_vals_val_get(transport_section, "DENSITY_MIXING", r_val=transport_env%params%dens_mixing)
215 CALL section_vals_val_get(transport_section, "CSR_SCREENING", l_val=transport_env%csr_screening)
216
217 ! logical*1 to logical*4 , l_val is logical*1 and c_bool is equivalent to logical*4
218 CALL section_vals_val_get(transport_section, "OBC_EQUILIBRIUM", l_val=obc_equilibrium)
219 IF (obc_equilibrium) THEN
220 transport_env%params%obc_equilibrium = .true.
221 ELSE
222 transport_env%params%obc_equilibrium = .false.
223 END IF
224
225 CALL section_vals_val_get(transport_section, "CUTOUT", i_vals=i_vals)
226 transport_env%params%cutout = i_vals
227
228 CALL section_vals_val_get(beyn_section, "TASKS_PER_INTEGRATION_POINT", &
229 i_val=transport_env%params%tasks_per_integration_point)
230 CALL section_vals_val_get(beyn_section, "N_POINTS_BEYN", i_val=transport_env%params%n_points_beyn)
231 CALL section_vals_val_get(beyn_section, "N_RAND", r_val=transport_env%params%n_rand_beyn)
232 CALL section_vals_val_get(beyn_section, "N_RAND_CC", r_val=transport_env%params%n_rand_cc_beyn)
233 CALL section_vals_val_get(beyn_section, "SVD_CUTOFF", r_val=transport_env%params%svd_cutoff)
234 CALL section_vals_val_get(beyn_section, "ONE_CIRCLE", l_val=one_circle)
235 IF (one_circle) THEN
236 transport_env%params%ncrc_beyn = 1
237 ELSE
238 transport_env%params%ncrc_beyn = 2
239 END IF
240
241 CALL section_vals_val_get(pexsi_section, "ORDERING", i_val=transport_env%params%ordering)
242 CALL section_vals_val_get(pexsi_section, "ROW_ORDERING", i_val=transport_env%params%row_ordering)
243 CALL section_vals_val_get(pexsi_section, "VERBOSITY", i_val=transport_env%params%verbosity)
244 CALL section_vals_val_get(pexsi_section, "NP_SYMB_FACT", i_val=transport_env%params%pexsi_np_symb_fact)
245
246 IF (contact_explicit) THEN
247 transport_env%params%num_contacts = n_contacts
248 stride_contacts = 5
249 transport_env%params%stride_contacts = stride_contacts
250 ALLOCATE (transport_env%contacts_data(stride_contacts*n_contacts))
251
252 DO i = 1, n_contacts
253 CALL section_vals_val_get(contact_section, "BANDWIDTH", i_rep_section=i, i_val=contact_bandwidth)
254 CALL section_vals_val_get(contact_section, "START", i_rep_section=i, i_val=contact_start)
255 CALL section_vals_val_get(contact_section, "N_ATOMS", i_rep_section=i, i_val=contact_natoms)
256 CALL section_vals_val_get(contact_section, "INJECTION_SIGN", i_rep_section=i, i_val=contact_injsign)
257 CALL section_vals_val_get(contact_section, "INJECTING_CONTACT", i_rep_section=i, l_val=injecting_contact)
258
259 IF (contact_natoms .LE. 0) cpabort("Number of atoms in contact region needs to be defined.")
260
261 transport_env%contacts_data((i - 1)*stride_contacts + 1) = contact_bandwidth
262 transport_env%contacts_data((i - 1)*stride_contacts + 2) = contact_start - 1 ! C indexing
263 transport_env%contacts_data((i - 1)*stride_contacts + 3) = contact_natoms
264 transport_env%contacts_data((i - 1)*stride_contacts + 4) = contact_injsign
265
266 IF (injecting_contact) THEN
267 transport_env%contacts_data((i - 1)*stride_contacts + 5) = 1
268 ELSE
269 transport_env%contacts_data((i - 1)*stride_contacts + 5) = 0
270 END IF
271 END DO
272 transport_env%params%contacts_data = c_loc(transport_env%contacts_data(1))
273 ELSE
274 cpabort("No contact region is defined.")
275 END IF
276
277 CALL timestop(handle)
278
279 END SUBROUTINE transport_init_read_input
280
281! **************************************************************************************************
282!> \brief initializes the transport environment
283!> \param ks_env ...
284!> \param[inout] transport_env the transport env to be initialized
285!> \param[in] template_matrix template matrix to keep the sparsity of matrices fixed
286!> \author Mohammad Hossein Bani-Hashemian
287! **************************************************************************************************
288 SUBROUTINE transport_initialize(ks_env, transport_env, template_matrix)
289 TYPE(qs_ks_env_type), POINTER :: ks_env
290 TYPE(transport_env_type), INTENT(INOUT) :: transport_env
291 TYPE(dbcsr_type), INTENT(IN) :: template_matrix
292
293 CHARACTER(len=*), PARAMETER :: routinen = 'transport_initialize'
294
295 INTEGER :: handle, numnodes, unit_nr
296 TYPE(cp_logger_type), POINTER :: logger
297
298 CALL timeset(routinen, handle)
299
300 CALL cite_reference(bruck2014)
301
302 logger => cp_get_default_logger()
303 IF (logger%para_env%is_source()) THEN
304 unit_nr = cp_logger_get_default_unit_nr(logger, local=.true.)
305 ELSE
306 unit_nr = -1
307 END IF
308
309 numnodes = logger%para_env%num_pe
310
311 IF (dbcsr_has_symmetry(template_matrix)) THEN
312 CALL dbcsr_copy(transport_env%template_matrix_sym, template_matrix)
313 CALL dbcsr_desymmetrize(transport_env%template_matrix_sym, transport_env%template_matrix_nosym)
314 ELSE
315 CALL dbcsr_copy(transport_env%template_matrix_nosym, template_matrix)
316 CALL dbcsr_copy(transport_env%template_matrix_sym, template_matrix)
317 END IF
318
319 ALLOCATE (transport_env%dm_imag)
320 CALL dbcsr_create(transport_env%dm_imag, "imaginary DM", &
321 template=template_matrix, matrix_type=dbcsr_type_no_symmetry)
322 CALL dbcsr_set(transport_env%dm_imag, 0.0_dp)
323
324 CALL dbcsr_create(transport_env%csr_sparsity, "CSR sparsity", &
325 template=transport_env%template_matrix_sym)
326 CALL dbcsr_copy(transport_env%csr_sparsity, transport_env%template_matrix_sym)
327
328 CALL cp_dbcsr_to_csr_screening(ks_env, transport_env%csr_sparsity)
329
330 IF (.NOT. transport_env%csr_screening) CALL dbcsr_set(transport_env%csr_sparsity, 1.0_dp)
331 CALL dbcsr_csr_create_from_dbcsr(transport_env%template_matrix_nosym, &
332 transport_env%s_matrix, &
333 dbcsr_csr_dbcsr_blkrow_dist, &
334 csr_sparsity=transport_env%csr_sparsity, &
335 numnodes=numnodes)
336
337 CALL dbcsr_csr_print_sparsity(transport_env%s_matrix, unit_nr)
338
339 CALL dbcsr_convert_dbcsr_to_csr(transport_env%template_matrix_nosym, transport_env%s_matrix)
340
341 CALL dbcsr_csr_create(transport_env%ks_matrix, transport_env%s_matrix)
342 CALL dbcsr_csr_create(transport_env%p_matrix, transport_env%s_matrix)
343 CALL dbcsr_csr_create(transport_env%imagp_matrix, transport_env%s_matrix)
344
345 CALL timestop(handle)
346
347 END SUBROUTINE transport_initialize
348
349! **************************************************************************************************
350!> \brief SCF calcualtion with an externally evaluated density matrix
351!> \param[inout] transport_env transport environment
352!> \param[in] matrix_s DBCSR overlap matrix
353!> \param[in] matrix_ks DBCSR Kohn-Sham matrix
354!> \param[inout] matrix_p DBCSR density matrix
355!> \param[in] nelectron_spin number of electrons
356!> \param[in] natoms number of atoms
357!> \param[in] energy_diff scf energy difference
358!> \param[in] iscf the current scf iteration
359!> \param[in] extra_scf whether or not an extra scf step will be performed
360!> \par History
361!> 12.2012 created [Hossein Bani-Hashemian]
362!> 12.2014 revised [Hossein Bani-Hashemian]
363!> \author Mohammad Hossein Bani-Hashemian
364! **************************************************************************************************
365 SUBROUTINE external_scf_method(transport_env, matrix_s, matrix_ks, matrix_p, &
366 nelectron_spin, natoms, energy_diff, iscf, extra_scf)
367
368 TYPE(transport_env_type), INTENT(INOUT) :: transport_env
369 TYPE(dbcsr_type), INTENT(IN) :: matrix_s, matrix_ks
370 TYPE(dbcsr_type), INTENT(INOUT) :: matrix_p
371 INTEGER, INTENT(IN) :: nelectron_spin, natoms
372 REAL(dp), INTENT(IN) :: energy_diff
373 INTEGER, INTENT(IN) :: iscf
374 LOGICAL, INTENT(IN) :: extra_scf
375
376 CHARACTER(len=*), PARAMETER :: routinen = 'external_scf_method'
377
378 TYPE(cp2k_csr_interop_type) :: imagp_mat, ks_mat, p_mat, s_mat
379
380 PROCEDURE(c_scf_routine), POINTER :: c_method
381 INTEGER :: handle
382
383 CALL timeset(routinen, handle)
384
385 CALL c_f_procpointer(transport_env%ext_c_method_ptr, c_method)
386 IF (.NOT. c_associated(transport_env%ext_c_method_ptr)) &
387 CALL cp_abort(__location__, &
388 "MISSING C/C++ ROUTINE: The TRANSPORT section is meant to be used together with an external "// &
389 "program, e.g. the quantum transport code OMEN, that provides CP2K with a density matrix.")
390
391 transport_env%params%n_occ = nelectron_spin
392 transport_env%params%n_atoms = natoms
393 transport_env%params%energy_diff = energy_diff
394 transport_env%params%evoltfactor = evolt
395 transport_env%params%e_charge = e_charge
396 transport_env%params%boltzmann = boltzmann
397 transport_env%params%h_bar = h_bar
398 transport_env%params%iscf = iscf
399 transport_env%params%extra_scf = LOGICAL(extra_scf, C_BOOL) ! C_BOOL and Fortran logical don't have the same size
400
401 CALL csr_interop_nullify(s_mat)
402 CALL csr_interop_nullify(ks_mat)
403 CALL csr_interop_nullify(p_mat)
404 CALL csr_interop_nullify(imagp_mat)
405
406 CALL dbcsr_copy(transport_env%template_matrix_sym, matrix_s, keep_sparsity=.true.)
407 CALL convert_dbcsr_to_csr_interop(transport_env%template_matrix_sym, transport_env%s_matrix, s_mat)
408
409 CALL dbcsr_copy(transport_env%template_matrix_sym, matrix_ks, keep_sparsity=.true.)
410 CALL convert_dbcsr_to_csr_interop(transport_env%template_matrix_sym, transport_env%ks_matrix, ks_mat)
411
412 CALL dbcsr_copy(transport_env%template_matrix_sym, matrix_p, keep_sparsity=.true.)
413 CALL convert_dbcsr_to_csr_interop(transport_env%template_matrix_sym, transport_env%p_matrix, p_mat)
414
415 CALL dbcsr_copy(transport_env%template_matrix_sym, matrix_s, keep_sparsity=.true.)
416 CALL convert_dbcsr_to_csr_interop(transport_env%template_matrix_sym, transport_env%imagp_matrix, imagp_mat)
417
418 CALL c_method(transport_env%params, s_mat, ks_mat, p_mat, imagp_mat)
419
420 CALL convert_csr_interop_to_dbcsr(p_mat, transport_env%p_matrix, transport_env%template_matrix_nosym)
421 CALL dbcsr_copy(matrix_p, transport_env%template_matrix_nosym)
422
423 CALL convert_csr_interop_to_dbcsr(imagp_mat, transport_env%imagp_matrix, transport_env%template_matrix_nosym)
424 CALL dbcsr_copy(transport_env%dm_imag, transport_env%template_matrix_nosym)
425
426 CALL timestop(handle)
427
428 END SUBROUTINE external_scf_method
429
430! **************************************************************************************************
431!> \brief converts a DBCSR matrix to a C-interoperable CSR matrix
432!> \param[in] dbcsr_mat DBCSR matrix to be converted
433!> \param[inout] csr_mat auxiliary CSR matrix
434!> \param[inout] csr_interop_mat C-interoperable CSR matrix
435!> \author Mohammad Hossein Bani-Hashemian
436! **************************************************************************************************
437 SUBROUTINE convert_dbcsr_to_csr_interop(dbcsr_mat, csr_mat, csr_interop_mat)
438
439 TYPE(dbcsr_type), INTENT(IN) :: dbcsr_mat
440 TYPE(dbcsr_csr_type), INTENT(INOUT) :: csr_mat
441 TYPE(cp2k_csr_interop_type), INTENT(INOUT) :: csr_interop_mat
442
443 CHARACTER(LEN=*), PARAMETER :: routinen = 'convert_dbcsr_to_csr_interop'
444
445 INTEGER :: handle
446 INTEGER, ALLOCATABLE, DIMENSION(:) :: nrows_local_all, first_row_all
447 INTEGER(C_INT), DIMENSION(:), POINTER :: colind_local, rowptr_local, nzerow_local
448 REAL(c_double), DIMENSION(:), POINTER :: nzvals_local
449 TYPE(cp_logger_type), POINTER :: logger
450
451 CALL timeset(routinen, handle)
452
453 logger => cp_get_default_logger()
454
455! dbcsr to csr
456 CALL dbcsr_convert_dbcsr_to_csr(dbcsr_mat, csr_mat)
457
458! csr to csr_interop
459 rowptr_local => csr_mat%rowptr_local
460 colind_local => csr_mat%colind_local
461 nzerow_local => csr_mat%nzerow_local
462 nzvals_local => csr_mat%nzval_local%r_dp ! support real double percision for now
463
464 IF (SIZE(rowptr_local) .EQ. 0) THEN
465 csr_interop_mat%rowptr_local = c_null_ptr
466 ELSE
467 csr_interop_mat%rowptr_local = c_loc(rowptr_local(1))
468 END IF
469
470 IF (SIZE(colind_local) .EQ. 0) THEN
471 csr_interop_mat%colind_local = c_null_ptr
472 ELSE
473 csr_interop_mat%colind_local = c_loc(colind_local(1))
474 END IF
475
476 IF (SIZE(nzerow_local) .EQ. 0) THEN
477 csr_interop_mat%nzerow_local = c_null_ptr
478 ELSE
479 csr_interop_mat%nzerow_local = c_loc(nzerow_local(1))
480 END IF
481
482 IF (SIZE(nzvals_local) .EQ. 0) THEN
483 csr_interop_mat%nzvals_local = c_null_ptr
484 ELSE
485 csr_interop_mat%nzvals_local = c_loc(nzvals_local(1))
486 END IF
487
488 associate(mp_group => logger%para_env, mepos => logger%para_env%mepos, num_pe => logger%para_env%num_pe)
489 ALLOCATE (nrows_local_all(0:num_pe - 1), first_row_all(0:num_pe - 1))
490 CALL mp_group%allgather(csr_mat%nrows_local, nrows_local_all)
491 CALL cumsum_i(nrows_local_all, first_row_all)
492
493 IF (mepos .EQ. 0) THEN
494 csr_interop_mat%first_row = 0
495 ELSE
496 csr_interop_mat%first_row = first_row_all(mepos - 1)
497 END IF
498 END associate
499 csr_interop_mat%nrows_total = csr_mat%nrows_total
500 csr_interop_mat%ncols_total = csr_mat%ncols_total
501 csr_interop_mat%nze_local = csr_mat%nze_local
502 IF (csr_mat%nze_total > huge(csr_interop_mat%nze_total)) THEN
503 cpabort("overflow in nze")
504 END IF
505 csr_interop_mat%nze_total = int(csr_mat%nze_total, kind=kind(csr_interop_mat%nze_total))
506 csr_interop_mat%nrows_local = csr_mat%nrows_local
507 csr_interop_mat%data_type = csr_mat%nzval_local%data_type
508
509 CALL timestop(handle)
510
511 CONTAINS
512! **************************************************************************************************
513!> \brief cumulative sum of a 1d array of integers
514!> \param[in] arr input array
515!> \param[out] cumsum cumulative sum of the input array
516! **************************************************************************************************
517 SUBROUTINE cumsum_i(arr, cumsum)
518 INTEGER, DIMENSION(:), INTENT(IN) :: arr
519 INTEGER, DIMENSION(SIZE(arr)), INTENT(OUT) :: cumsum
520
521 INTEGER :: i
522
523 cumsum(1) = arr(1)
524 DO i = 2, SIZE(arr)
525 cumsum(i) = cumsum(i - 1) + arr(i)
526 END DO
527 END SUBROUTINE cumsum_i
528
529 END SUBROUTINE convert_dbcsr_to_csr_interop
530
531! **************************************************************************************************
532!> \brief converts a C-interoperable CSR matrix to a DBCSR matrix
533!> \param[in] csr_interop_mat C-interoperable CSR matrix
534!> \param[inout] csr_mat auxiliary CSR matrix
535!> \param[inout] dbcsr_mat DBCSR matrix
536!> \author Mohammad Hossein Bani-Hashemian
537! **************************************************************************************************
538 SUBROUTINE convert_csr_interop_to_dbcsr(csr_interop_mat, csr_mat, dbcsr_mat)
539
540 TYPE(cp2k_csr_interop_type), INTENT(IN) :: csr_interop_mat
541 TYPE(dbcsr_csr_type), INTENT(INOUT) :: csr_mat
542 TYPE(dbcsr_type), INTENT(INOUT) :: dbcsr_mat
543
544 CHARACTER(LEN=*), PARAMETER :: routinen = 'convert_csr_interop_to_dbcsr'
545
546 INTEGER :: data_type, handle, ncols_total, &
547 nrows_local, nrows_total, nze_local, &
548 nze_total
549 INTEGER, DIMENSION(:), POINTER :: colind_local, nzerow_local, rowptr_local
550 REAL(dp), DIMENSION(:), POINTER :: nzvals_local
551
552 CALL timeset(routinen, handle)
553
554! csr_interop to csr
555 CALL csr_interop_matrix_get_info(csr_interop_mat, &
556 nrows_total=nrows_total, ncols_total=ncols_total, nze_local=nze_local, &
557 nze_total=nze_total, nrows_local=nrows_local, data_type=data_type, &
558 rowptr_local=rowptr_local, colind_local=colind_local, &
559 nzerow_local=nzerow_local, nzvals_local=nzvals_local)
560
561 csr_mat%nrows_total = nrows_total
562 csr_mat%ncols_total = ncols_total
563 csr_mat%nze_local = nze_local
564 csr_mat%nze_total = nze_total
565 csr_mat%nrows_local = nrows_local
566 csr_mat%nzval_local%data_type = data_type
567
568 csr_mat%rowptr_local = rowptr_local
569 csr_mat%colind_local = colind_local
570 csr_mat%nzerow_local = nzerow_local
571 csr_mat%nzval_local%r_dp = nzvals_local
572
573! csr to dbcsr
574 CALL dbcsr_convert_csr_to_dbcsr(dbcsr_mat, csr_mat)
575
576 CALL timestop(handle)
577
578 END SUBROUTINE convert_csr_interop_to_dbcsr
579
580! **************************************************************************************************
581!> \brief extraxts zeff (effective nuclear charges per atom) and nsgf (the size
582!> of spherical Gaussian basis functions per atom) from qs_env and initializes
583!> the corresponding arrays in transport_env%params
584!> \param[in] qs_env qs environment
585!> \param[inout] transport_env transport environment
586!> \author Mohammad Hossein Bani-Hashemian
587! **************************************************************************************************
588 SUBROUTINE transport_set_contact_params(qs_env, transport_env)
589 TYPE(qs_environment_type), POINTER :: qs_env
590 TYPE(transport_env_type), INTENT(INOUT) :: transport_env
591
592 INTEGER :: i, iat, ikind, natom, nkind
593 INTEGER, DIMENSION(:), POINTER :: atom_list
594 REAL(kind=dp) :: zeff
595 TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
596 TYPE(atomic_kind_type), POINTER :: atomic_kind
597 TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
598 TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
599
600 CALL get_qs_env(qs_env, nkind=nkind, natom=natom)
601 CALL get_qs_env(qs_env, particle_set=particle_set, &
602 qs_kind_set=qs_kind_set, &
603 atomic_kind_set=atomic_kind_set)
604
605 ALLOCATE (transport_env%nsgf(natom))
606 ALLOCATE (transport_env%zeff(natom))
607 CALL get_particle_set(particle_set, qs_kind_set, nsgf=transport_env%nsgf)
608
609 ! reference charges
610 DO ikind = 1, nkind
611 CALL get_qs_kind(qs_kind_set(ikind), zeff=zeff)
612 atomic_kind => atomic_kind_set(ikind)
613 CALL get_atomic_kind(atomic_kind, atom_list=atom_list)
614 DO iat = 1, SIZE(atom_list)
615 i = atom_list(iat)
616 transport_env%zeff(i) = zeff
617 END DO
618 END DO
619
620 IF (natom .EQ. 0) THEN
621 transport_env%params%nsgf = c_null_ptr
622 transport_env%params%zeff = c_null_ptr
623 ELSE
624 transport_env%params%nsgf = c_loc(transport_env%nsgf(1))
625 transport_env%params%zeff = c_loc(transport_env%zeff(1))
626 END IF
627
628 END SUBROUTINE transport_set_contact_params
629
630!**************************************************************************************************
631!> \brief evaluates current density using the imaginary part of the density matrix and prints it
632!> into cube files
633!> \param[in] input the input
634!> \param[in] qs_env qs environment
635!> \author Mohammad Hossein Bani-Hashemian
636! **************************************************************************************************
637 SUBROUTINE transport_current(input, qs_env)
638 TYPE(section_vals_type), POINTER :: input
639 TYPE(qs_environment_type), POINTER :: qs_env
640
641 CHARACTER(len=*), PARAMETER :: routinen = 'transport_current'
642
643 CHARACTER(len=14) :: ext
644 CHARACTER(len=2) :: sdir
645 INTEGER :: dir, handle, unit_nr
646 LOGICAL :: do_current_cube, do_transport, mpi_io
647 TYPE(cp_logger_type), POINTER :: logger
648 TYPE(current_env_type) :: current_env
649 TYPE(dbcsr_type), POINTER :: zero
650 TYPE(dft_control_type), POINTER :: dft_control
651 TYPE(particle_list_type), POINTER :: particles
652 TYPE(pw_c1d_gs_type) :: gs
653 TYPE(pw_c1d_gs_type), DIMENSION(:), POINTER :: rho_g
654 TYPE(pw_env_type), POINTER :: pw_env
655 TYPE(pw_pool_type), POINTER :: auxbas_pw_pool
656 TYPE(pw_r3d_rs_type) :: rs
657 TYPE(pw_r3d_rs_type), DIMENSION(:), POINTER :: rho_r
658 TYPE(qs_rho_type), POINTER :: rho
659 TYPE(qs_subsys_type), POINTER :: subsys
660 TYPE(section_vals_type), POINTER :: dft_section
661 TYPE(transport_env_type), POINTER :: transport_env
662
663 CALL timeset(routinen, handle)
664
665 logger => cp_get_default_logger()
666 dft_section => section_vals_get_subs_vals(input, "DFT")
667 CALL get_qs_env(qs_env=qs_env, &
668 subsys=subsys, &
669 pw_env=pw_env, &
670 transport_env=transport_env, &
671 do_transport=do_transport, &
672 dft_control=dft_control, &
673 rho=rho)
674 CALL qs_subsys_get(subsys, particles=particles)
675 CALL pw_env_get(pw_env, auxbas_pw_pool=auxbas_pw_pool)
676 CALL qs_rho_get(rho, rho_r=rho_r, rho_g=rho_g)
677
678 do_current_cube = btest(cp_print_key_should_output(logger%iter_info, input, &
679 "DFT%TRANSPORT%PRINT%CURRENT"), cp_p_file)
680
681 ! check if transport is active i.e. the imaginary dm has been actually passed to cp2k by the external code
682 IF (do_transport) THEN
683 IF (c_associated(transport_env%ext_c_method_ptr)) THEN
684
685 ! calculate_jrho_resp uses sab_all which is not associated in DFTB environment
686 IF (dft_control%qs_control%dftb) cpabort("Current is not available for DFTB.")
687 IF (dft_control%qs_control%xtb) cpabort("Current is not available for xTB.")
688
689 ! now do the current
690 IF (do_current_cube) THEN
691 current_env%gauge = -1
692 current_env%gauge_init = .false.
693
694 CALL auxbas_pw_pool%create_pw(rs)
695 CALL auxbas_pw_pool%create_pw(gs)
696
697 NULLIFY (zero)
698 ALLOCATE (zero)
699 CALL dbcsr_create(zero, template=transport_env%dm_imag)
700 CALL dbcsr_copy(zero, transport_env%dm_imag)
701 CALL dbcsr_set(zero, 0.0_dp)
702
703 DO dir = 1, 3
704 CALL pw_zero(rs)
705 CALL pw_zero(gs)
706 CALL calculate_jrho_resp(zero, transport_env%dm_imag, &
707 zero, zero, dir, dir, rs, gs, qs_env, current_env, &
708 retain_rsgrid=.true.)
709 SELECT CASE (dir)
710 CASE (1)
711 sdir = "-x"
712 CASE (2)
713 sdir = "-y"
714 CASE (3)
715 sdir = "-z"
716 END SELECT
717 ext = sdir//".cube"
718 mpi_io = .true.
719 unit_nr = cp_print_key_unit_nr(logger, dft_section, "TRANSPORT%PRINT%CURRENT", &
720 extension=ext, file_status="REPLACE", file_action="WRITE", &
721 log_filename=.false., mpi_io=mpi_io)
722 CALL cp_pw_to_cube(rs, unit_nr, "Transport current", particles=particles, &
723 stride=section_get_ivals(dft_section, "TRANSPORT%PRINT%CURRENT%STRIDE"), &
724 mpi_io=mpi_io)
725 CALL cp_print_key_finished_output(unit_nr, logger, dft_section, "TRANSPORT%PRINT%CURRENT", &
726 mpi_io=mpi_io)
727 END DO
728
729 CALL dbcsr_deallocate_matrix(zero)
730 CALL auxbas_pw_pool%give_back_pw(rs)
731 CALL auxbas_pw_pool%give_back_pw(gs)
732 END IF
733 END IF
734
735 END IF
736
737 CALL timestop(handle)
738
739 END SUBROUTINE transport_current
740
741!**************************************************************************************************
742!> \brief post scf calculations for transport
743!> \param[in] qs_env qs environment
744!> \author Mohammad Hossein Bani-Hashemian
745! **************************************************************************************************
746 SUBROUTINE qs_scf_post_transport(qs_env)
747 TYPE(qs_environment_type), POINTER :: qs_env
748
749 CHARACTER(len=*), PARAMETER :: routinen = 'qs_scf_post_transport'
750
751 INTEGER :: handle
752 TYPE(section_vals_type), POINTER :: input
753
754 CALL timeset(routinen, handle)
755
756 NULLIFY (input)
757
758 CALL get_qs_env(qs_env=qs_env, &
759 input=input)
760
761 CALL transport_current(input, qs_env)
762
763 CALL timestop(handle)
764
765 END SUBROUTINE qs_scf_post_transport
766
767END MODULE transport
cp_dbcsr_api::dbcsr_create
Definition cp_dbcsr_api.F:192
pw_methods::pw_zero
Definition pw_methods.F:82
atomic_kind_types
Define the atomic kind types and their sub types.
Definition atomic_kind_types.F:23
atomic_kind_types::get_atomic_kind
subroutine, public get_atomic_kind(atomic_kind, fist_potential, element_symbol, name, mass, kind_number, natom, atom_list, rcov, rvdw, z, qeff, apol, cpol, mm_radius, shell, shell_active, damping)
Get attributes of an atomic kind.
Definition atomic_kind_types.F:138
bibliography
collects all references to literature in CP2K as new algorithms / method are included from literature...
Definition bibliography.F:21
bibliography::bruck2014
integer, save, public bruck2014
Definition bibliography.F:36
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_has_symmetry
logical function, public dbcsr_has_symmetry(matrix)
...
Definition cp_dbcsr_api.F:914
cp_dbcsr_api::dbcsr_convert_dbcsr_to_csr
subroutine, public dbcsr_convert_dbcsr_to_csr(dbcsr_mat, csr_mat)
...
Definition cp_dbcsr_api.F:349
cp_dbcsr_api::dbcsr_deallocate_matrix
subroutine, public dbcsr_deallocate_matrix(matrix)
...
Definition cp_dbcsr_api.F:233
cp_dbcsr_api::dbcsr_convert_csr_to_dbcsr
subroutine, public dbcsr_convert_csr_to_dbcsr(dbcsr_mat, csr_mat)
...
Definition cp_dbcsr_api.F:333
cp_dbcsr_api::dbcsr_desymmetrize
subroutine, public dbcsr_desymmetrize(matrix_a, matrix_b)
...
Definition cp_dbcsr_api.F:517
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_csr_create_from_dbcsr
subroutine, public dbcsr_csr_create_from_dbcsr(dbcsr_mat, csr_mat, dist_format, csr_sparsity, numnodes)
...
Definition cp_dbcsr_api.F:458
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_to_csr_screening
subroutine, public cp_dbcsr_to_csr_screening(ks_env, csr_sparsity)
Apply distance screening to refine sparsity pattern of matrices in CSR format (using eps_pgf_orb)....
Definition cp_dbcsr_cp2k_link.F:560
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_unit_nr
recursive integer function, public cp_logger_get_default_unit_nr(logger, local, skip_not_ionode)
asks the default unit number of the given logger. try to use cp_logger_get_unit_nr
Definition cp_log_handling.F:567
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_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_realspace_grid_cube
A wrapper around pw_to_cube() which accepts particle_list_type.
Definition cp_realspace_grid_cube.F:12
cp_realspace_grid_cube::cp_pw_to_cube
subroutine, public cp_pw_to_cube(pw, unit_nr, title, particles, stride, zero_tails, silent, mpi_io)
...
Definition cp_realspace_grid_cube.F:45
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_get_ivals
integer function, dimension(:), pointer, public section_get_ivals(section_vals, keyword_name)
...
Definition input_section_types.F:996
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_get
subroutine, public section_vals_get(section_vals, ref_count, n_repetition, n_subs_vals_rep, section, explicit)
returns various attributes about the section_vals
Definition input_section_types.F:704
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
particle_list_types
represent a simple array based list of the given type
Definition particle_list_types.F:15
particle_methods
Define methods related to particle_type.
Definition particle_methods.F:14
particle_methods::get_particle_set
subroutine, public get_particle_set(particle_set, qs_kind_set, first_sgf, last_sgf, nsgf, nmao, basis)
Get the components of a particle set.
Definition particle_methods.F:98
particle_types
Define the data structure for the particle information.
Definition particle_types.F:19
physcon
Definition of physical constants:
Definition physcon.F:68
physcon::boltzmann
real(kind=dp), parameter, public boltzmann
Definition physcon.F:129
physcon::e_charge
real(kind=dp), parameter, public e_charge
Definition physcon.F:106
physcon::h_bar
real(kind=dp), parameter, public h_bar
Definition physcon.F:103
physcon::evolt
real(kind=dp), parameter, public evolt
Definition physcon.F:183
pw_env_types
container for various plainwaves related things
Definition pw_env_types.F:14
pw_env_types::pw_env_get
subroutine, public pw_env_get(pw_env, pw_pools, cube_info, gridlevel_info, auxbas_pw_pool, auxbas_grid, auxbas_rs_desc, auxbas_rs_grid, rs_descs, rs_grids, xc_pw_pool, vdw_pw_pool, poisson_env, interp_section)
returns the various attributes of the pw env
Definition pw_env_types.F:113
pw_methods
Definition pw_methods.F:25
pw_pool_types
Manages a pool of grids (to be used for example as tmp objects), but can also be used to instantiate ...
Definition pw_pool_types.F:24
pw_types
Definition pw_types.F:24
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_environment_types::set_qs_env
subroutine, public set_qs_env(qs_env, super_cell, mos, qmmm, qmmm_periodic, ewald_env, ewald_pw, mpools, rho_external, external_vxc, mask, scf_control, rel_control, qs_charges, ks_env, ks_qmmm_env, wf_history, scf_env, active_space, input, oce, rho_atom_set, rho0_atom_set, rho0_mpole, run_rtp, rtp, rhoz_set, rhoz_tot, ecoul_1c, has_unit_metric, requires_mo_derivs, mo_derivs, mo_loc_history, efield, linres_control, xas_env, cp_ddapc_env, cp_ddapc_ewald, outer_scf_history, outer_scf_ihistory, x_data, et_coupling, dftb_potential, se_taper, se_store_int_env, se_nddo_mpole, se_nonbond_env, admm_env, ls_scf_env, do_transport, transport_env, lri_env, lri_density, exstate_env, ec_env, dispersion_env, harris_env, gcp_env, mp2_env, bs_env, kg_env, force, kpoints, wanniercentres, almo_scf_env, gradient_history, variable_history, embed_pot, spin_embed_pot, polar_env, mos_last_converged, eeq, rhs)
Set the QUICKSTEP environment.
Definition qs_environment_types.F:1055
qs_kind_types
Define the quickstep kind type and their sub types.
Definition qs_kind_types.F:23
qs_kind_types::get_qs_kind
subroutine, public get_qs_kind(qs_kind, basis_set, basis_type, ncgf, nsgf, all_potential, tnadd_potential, gth_potential, sgp_potential, upf_potential, se_parameter, dftb_parameter, xtb_parameter, dftb3_param, zatom, zeff, elec_conf, mao, lmax_dftb, alpha_core_charge, ccore_charge, core_charge, core_charge_radius, paw_proj_set, paw_atom, hard_radius, hard0_radius, max_rad_local, covalent_radius, vdw_radius, gpw_type_forced, harmonics, max_iso_not0, max_s_harm, grid_atom, ngrid_ang, ngrid_rad, lmax_rho0, dft_plus_u_atom, l_of_dft_plus_u, n_of_dft_plus_u, u_minus_j, u_of_dft_plus_u, j_of_dft_plus_u, alpha_of_dft_plus_u, beta_of_dft_plus_u, j0_of_dft_plus_u, occupation_of_dft_plus_u, dispersion, bs_occupation, magnetization, no_optimize, addel, laddel, naddel, orbitals, max_scf, eps_scf, smear, u_ramping, u_minus_j_target, eps_u_ramping, init_u_ramping_each_scf, reltmat, ghost, floating, name, element_symbol, pao_basis_size, pao_model_file, pao_potentials, pao_descriptors, nelec)
Get attributes of an atomic kind.
Definition qs_kind_types.F:454
qs_ks_types
Definition qs_ks_types.F:15
qs_linres_current
given the response wavefunctions obtained by the application of the (rxp), p, and ((dk-dl)xp) operato...
Definition qs_linres_current.F:17
qs_linres_current::calculate_jrho_resp
subroutine, public calculate_jrho_resp(mat_d0, mat_jp, mat_jp_rii, mat_jp_riii, ib, idir, current_rs, current_gs, qs_env, current_env, soft_valid, retain_rsgrid)
Calculation of the idir component of the response current density in the presence of a constant magne...
Definition qs_linres_current.F:578
qs_linres_types
Type definitiona for linear response calculations.
Definition qs_linres_types.F:12
qs_rho_types
superstucture that hold various representations of the density and keeps track of which ones are vali...
Definition qs_rho_types.F:18
qs_rho_types::qs_rho_get
subroutine, public qs_rho_get(rho_struct, rho_ao, rho_ao_im, rho_ao_kp, rho_ao_im_kp, rho_r, drho_r, rho_g, drho_g, tau_r, tau_g, rho_r_valid, drho_r_valid, rho_g_valid, drho_g_valid, tau_r_valid, tau_g_valid, tot_rho_r, tot_rho_g, rho_r_sccs, soft_valid, complex_rho_ao)
returns info about the density described by this object. If some representation is not available an e...
Definition qs_rho_types.F:229
qs_subsys_types
types that represent a quickstep subsys
Definition qs_subsys_types.F:12
qs_subsys_types::qs_subsys_get
subroutine, public qs_subsys_get(subsys, atomic_kinds, atomic_kind_set, particles, particle_set, local_particles, molecules, molecule_set, molecule_kinds, molecule_kind_set, local_molecules, para_env, colvar_p, shell_particles, core_particles, gci, multipoles, natom, nparticle, ncore, nshell, nkind, atprop, virial, results, cell, cell_ref, use_ref_cell, energy, force, qs_kind_set, cp_subsys, nelectron_total, nelectron_spin)
...
Definition qs_subsys_types.F:134
transport_env_types
CP2K transport environment and related C-interoperable types.
Definition transport_env_types.F:17
transport_env_types::csr_interop_nullify
subroutine, public csr_interop_nullify(csr_interop_mat)
nullifies (and zeroizes) a C-interoperable CSR matrix
Definition transport_env_types.F:178
transport_env_types::csr_interop_matrix_get_info
subroutine, public csr_interop_matrix_get_info(csr_interop_mat, nrows_total, ncols_total, nze_local, nze_total, nrows_local, data_type, first_row, rowptr_local, colind_local, nzerow_local, nzvals_local)
gets the fields of a C-interoperable CSR matrix
Definition transport_env_types.F:222
transport
routines for DFT+NEGF calculations (coupling with the quantum transport code OMEN)
Definition transport.F:19
transport::transport_env_create
subroutine, public transport_env_create(qs_env)
creates the transport environment
Definition transport.F:124
transport::external_scf_method
subroutine, public external_scf_method(transport_env, matrix_s, matrix_ks, matrix_p, nelectron_spin, natoms, energy_diff, iscf, extra_scf)
SCF calcualtion with an externally evaluated density matrix.
Definition transport.F:367
transport::transport_initialize
subroutine, public transport_initialize(ks_env, transport_env, template_matrix)
initializes the transport environment
Definition transport.F:289
transport::qs_scf_post_transport
subroutine, public qs_scf_post_transport(qs_env)
post scf calculations for transport
Definition transport.F:747
atomic_kind_types::atomic_kind_type
Provides all information about an atomic kind.
Definition atomic_kind_types.F:45
cp2k_csr_interop_type
CP2K's C-interoperable CSR matrix This definition matches the respective type definition in the trans...
Definition libcp2k.h:268
cp2k_transport_parameters
Transport parameters read from a CP2K input file. This definition matches the respective type definit...
Definition libcp2k.h:208
cp_control_types::dft_control_type
Definition cp_control_types.F:570
cp_dbcsr_api::dbcsr_type
Definition cp_dbcsr_api.F:174
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
input_section_types::section_vals_type
stores the values of a section
Definition input_section_types.F:127
particle_list_types::particle_list_type
represent a list of objects
Definition particle_list_types.F:46
particle_types::particle_type
Definition particle_types.F:35
pw_env_types::pw_env_type
contained for different pw related things
Definition pw_env_types.F:70
pw_pool_types::pw_pool_type
Manages a pool of grids (to be used for example as tmp objects), but can also be used to instantiate ...
Definition pw_pool_types.F:83
pw_types::pw_c1d_gs_type
Definition pw_types.F:127
pw_types::pw_r3d_rs_type
Definition pw_types.F:62
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::current_env_type
Definition qs_linres_types.F:94
qs_rho_types::qs_rho_type
keeps the density in various representations, keeping track of which ones are valid.
Definition qs_rho_types.F:62
qs_subsys_types::qs_subsys_type
Definition qs_subsys_types.F:56
transport_env_types::transport_env_type
Definition transport_env_types.F:95