Line data Source code
1 : !--------------------------------------------------------------------------------------------------!
2 : ! CP2K: A general program to perform molecular dynamics simulations !
3 : ! Copyright 2000-2024 CP2K developers group <https://cp2k.org> !
4 : ! !
5 : ! SPDX-License-Identifier: GPL-2.0-or-later !
6 : !--------------------------------------------------------------------------------------------------!
7 :
8 : ! **************************************************************************************************
9 : !> \brief routines 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 : ! **************************************************************************************************
19 : MODULE 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_cp2k_link, ONLY: cp_dbcsr_to_csr_screening
34 : USE cp_log_handling, ONLY: cp_get_default_logger,&
35 : cp_logger_get_default_unit_nr,&
36 : cp_logger_type
37 : USE cp_output_handling, ONLY: cp_p_file,&
38 : cp_print_key_finished_output,&
39 : cp_print_key_should_output,&
40 : cp_print_key_unit_nr
41 : USE cp_realspace_grid_cube, ONLY: cp_pw_to_cube
42 : USE dbcsr_api, ONLY: &
43 : dbcsr_convert_csr_to_dbcsr, dbcsr_convert_dbcsr_to_csr, dbcsr_copy, &
44 : dbcsr_copy_into_existing, dbcsr_create, dbcsr_csr_create, dbcsr_csr_create_from_dbcsr, &
45 : dbcsr_csr_dbcsr_blkrow_dist, dbcsr_csr_print_sparsity, dbcsr_csr_type, &
46 : dbcsr_deallocate_matrix, dbcsr_desymmetrize, dbcsr_has_symmetry, dbcsr_set, dbcsr_type, &
47 : dbcsr_type_no_symmetry, dbcsr_type_real_8
48 : USE input_section_types, ONLY: section_get_ivals,&
49 : section_vals_get,&
50 : section_vals_get_subs_vals,&
51 : section_vals_type,&
52 : section_vals_val_get
53 : USE kinds, ONLY: dp
54 : USE particle_list_types, ONLY: particle_list_type
55 : USE particle_methods, ONLY: get_particle_set
56 : USE particle_types, ONLY: particle_type
57 : USE physcon, ONLY: boltzmann,&
58 : e_charge,&
59 : evolt,&
60 : h_bar
61 : USE pw_env_types, ONLY: pw_env_get,&
62 : pw_env_type
63 : USE pw_methods, ONLY: pw_zero
64 : USE pw_pool_types, ONLY: pw_pool_type
65 : USE pw_types, ONLY: pw_c1d_gs_type,&
66 : pw_r3d_rs_type
67 : USE qs_environment_types, ONLY: get_qs_env,&
68 : qs_environment_type,&
69 : set_qs_env
70 : USE qs_kind_types, ONLY: get_qs_kind,&
71 : qs_kind_type
72 : USE qs_ks_types, ONLY: qs_ks_env_type
73 : USE qs_linres_current, ONLY: calculate_jrho_resp
74 : USE qs_linres_types, ONLY: current_env_type
75 : USE qs_rho_types, ONLY: qs_rho_get,&
76 : qs_rho_type
77 : USE qs_subsys_types, ONLY: qs_subsys_get,&
78 : qs_subsys_type
79 : USE transport_env_types, ONLY: cp2k_csr_interop_type,&
80 : cp2k_transport_parameters,&
81 : csr_interop_matrix_get_info,&
82 : csr_interop_nullify,&
83 : transport_env_type
84 : #include "./base/base_uses.f90"
85 :
86 : IMPLICIT NONE
87 :
88 : PRIVATE
89 :
90 : CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'transport'
91 :
92 : PUBLIC :: transport_env_create, transport_initialize, external_scf_method
93 : PUBLIC :: qs_scf_post_transport
94 :
95 : !> interface between C/C++ and FORTRAN
96 : INTERFACE c_func_interface
97 : ! **************************************************************************************************
98 : !> \brief C routine that takes the S and H matrices as input and outputs a P matrix
99 : !> \param cp2k_transport_params transport parameters read form a CP2K input file
100 : !> \param s_mat C-interoperable overlap matrix
101 : !> \param ks_mat C-interoperable Kohn-Sham matrix
102 : !> \param p_mat C-interoperable density matrix
103 : !> \param imagp_mat C-interoperable imaginary density matrix
104 : !> \author Mohammad Hossein Bani-Hashemian
105 : ! **************************************************************************************************
106 : SUBROUTINE c_scf_routine(cp2k_transport_params, s_mat, ks_mat, p_mat, imagp_mat) BIND(C)
107 : IMPORT :: C_INT, C_PTR, cp2k_csr_interop_type, cp2k_transport_parameters
108 : IMPLICIT NONE
109 : TYPE(cp2k_transport_parameters), VALUE, INTENT(IN) :: cp2k_transport_params
110 : TYPE(cp2k_csr_interop_type), VALUE, INTENT(IN) :: s_mat
111 : TYPE(cp2k_csr_interop_type), VALUE, INTENT(IN) :: ks_mat
112 : TYPE(cp2k_csr_interop_type), INTENT(INOUT) :: p_mat
113 : TYPE(cp2k_csr_interop_type), INTENT(INOUT) :: imagp_mat
114 : END SUBROUTINE c_scf_routine
115 : END INTERFACE c_func_interface
116 :
117 : CONTAINS
118 :
119 : ! **************************************************************************************************
120 : !> \brief creates the transport environment
121 : !> \param[inout] qs_env the qs_env containing the transport_env
122 : !> \author Mohammad Hossein Bani-Hashemian
123 : ! **************************************************************************************************
124 0 : SUBROUTINE transport_env_create(qs_env)
125 : TYPE(qs_environment_type), POINTER :: qs_env
126 :
127 : CHARACTER(LEN=*), PARAMETER :: routineN = 'transport_env_create'
128 :
129 : INTEGER :: handle
130 : TYPE(dft_control_type), POINTER :: dft_control
131 : TYPE(section_vals_type), POINTER :: input
132 : TYPE(transport_env_type), POINTER :: transport_env
133 :
134 0 : CALL timeset(routineN, handle)
135 :
136 : CALL get_qs_env(qs_env, &
137 : transport_env=transport_env, &
138 : dft_control=dft_control, &
139 0 : input=input)
140 :
141 0 : CPASSERT(.NOT. ASSOCIATED(transport_env))
142 :
143 0 : ALLOCATE (transport_env)
144 :
145 0 : CALL transport_init_read_input(input, transport_env)
146 0 : CALL transport_set_contact_params(qs_env, transport_env)
147 :
148 0 : CALL set_qs_env(qs_env, transport_env=transport_env)
149 :
150 0 : CALL timestop(handle)
151 :
152 0 : END SUBROUTINE transport_env_create
153 :
154 : ! **************************************************************************************************
155 : !> \brief intitializes all fields of transport_env using the parameters read from
156 : !> the corresponding input section
157 : !> \param[inout] input the input file
158 : !> \param[inout] transport_env the transport_env to be initialized
159 : !> \author Mohammad Hossein Bani-Hashemian
160 : ! **************************************************************************************************
161 0 : SUBROUTINE transport_init_read_input(input, transport_env)
162 : TYPE(section_vals_type), POINTER :: input
163 : TYPE(transport_env_type), INTENT(INOUT) :: transport_env
164 :
165 : CHARACTER(len=*), PARAMETER :: routineN = 'transport_init_read_input'
166 :
167 : INTEGER :: contact_bandwidth, contact_injsign, &
168 : contact_natoms, contact_start, handle, &
169 : i, n_contacts, stride_contacts
170 0 : INTEGER, DIMENSION(:), POINTER :: i_vals
171 : LOGICAL :: contact_explicit, injecting_contact, &
172 : obc_equilibrium, one_circle
173 : TYPE(section_vals_type), POINTER :: beyn_section, contact_section, &
174 : pexsi_section, transport_section
175 :
176 0 : CALL timeset(routineN, handle)
177 :
178 0 : transport_section => section_vals_get_subs_vals(input, "DFT%TRANSPORT")
179 0 : contact_section => section_vals_get_subs_vals(transport_section, "CONTACT")
180 0 : beyn_section => section_vals_get_subs_vals(transport_section, "BEYN")
181 0 : pexsi_section => section_vals_get_subs_vals(transport_section, "PEXSI")
182 0 : CALL section_vals_get(contact_section, explicit=contact_explicit, n_repetition=n_contacts)
183 :
184 0 : NULLIFY (i_vals)
185 : ! read from input
186 0 : CALL section_vals_val_get(transport_section, "TRANSPORT_METHOD", i_val=transport_env%params%method)
187 0 : CALL section_vals_val_get(transport_section, "INJECTION_METHOD", i_val=transport_env%params%injection_method)
188 : CALL section_vals_val_get(transport_section, "REAL_AXIS_INTEGRATION_METHOD", &
189 0 : i_val=transport_env%params%rlaxis_integration_method)
190 0 : CALL section_vals_val_get(transport_section, "QT_FORMALISM", i_val=transport_env%params%qt_formalism)
191 0 : CALL section_vals_val_get(transport_section, "LINEAR_SOLVER", i_val=transport_env%params%linear_solver)
192 : CALL section_vals_val_get(transport_section, "MATRIX_INVERSION_METHOD", &
193 0 : i_val=transport_env%params%matrixinv_method)
194 0 : CALL section_vals_val_get(transport_section, "CONTACT_FILLING", i_val=transport_env%params%transport_neutral)
195 0 : CALL section_vals_val_get(transport_section, "N_KPOINTS", i_val=transport_env%params%n_kpoint)
196 0 : CALL section_vals_val_get(transport_section, "NUM_INTERVAL", i_val=transport_env%params%num_interval)
197 : CALL section_vals_val_get(transport_section, "TASKS_PER_ENERGY_POINT", &
198 0 : i_val=transport_env%params%tasks_per_energy_point)
199 0 : CALL section_vals_val_get(transport_section, "TASKS_PER_POLE", i_val=transport_env%params%tasks_per_pole)
200 0 : CALL section_vals_val_get(transport_section, "NUM_POLE", i_val=transport_env%params%num_pole)
201 0 : CALL section_vals_val_get(transport_section, "GPUS_PER_POINT", i_val=transport_env%params%gpus_per_point)
202 0 : CALL section_vals_val_get(transport_section, "N_POINTS_INV", i_val=transport_env%params%n_points_inv)
203 0 : CALL section_vals_val_get(transport_section, "COLZERO_THRESHOLD", r_val=transport_env%params%colzero_threshold)
204 0 : CALL section_vals_val_get(transport_section, "EPS_LIMIT", r_val=transport_env%params%eps_limit)
205 0 : CALL section_vals_val_get(transport_section, "EPS_LIMIT_CC", r_val=transport_env%params%eps_limit_cc)
206 0 : CALL section_vals_val_get(transport_section, "EPS_DECAY", r_val=transport_env%params%eps_decay)
207 : CALL section_vals_val_get(transport_section, "EPS_SINGULARITY_CURVATURES", &
208 0 : r_val=transport_env%params%eps_singularity_curvatures)
209 0 : CALL section_vals_val_get(transport_section, "EPS_MU", r_val=transport_env%params%eps_mu)
210 0 : CALL section_vals_val_get(transport_section, "EPS_EIGVAL_DEGEN", r_val=transport_env%params%eps_eigval_degen)
211 0 : CALL section_vals_val_get(transport_section, "EPS_FERMI", r_val=transport_env%params%eps_fermi)
212 0 : CALL section_vals_val_get(transport_section, "ENERGY_INTERVAL", r_val=transport_env%params%energy_interval)
213 0 : CALL section_vals_val_get(transport_section, "MIN_INTERVAL", r_val=transport_env%params%min_interval)
214 0 : CALL section_vals_val_get(transport_section, "TEMPERATURE", r_val=transport_env%params%temperature)
215 0 : CALL section_vals_val_get(transport_section, "DENSITY_MIXING", r_val=transport_env%params%dens_mixing)
216 0 : CALL section_vals_val_get(transport_section, "CSR_SCREENING", l_val=transport_env%csr_screening)
217 :
218 : ! logical*1 to logical*4 , l_val is logical*1 and c_bool is equivalent to logical*4
219 0 : CALL section_vals_val_get(transport_section, "OBC_EQUILIBRIUM", l_val=obc_equilibrium)
220 0 : IF (obc_equilibrium) THEN
221 0 : transport_env%params%obc_equilibrium = .TRUE.
222 : ELSE
223 0 : transport_env%params%obc_equilibrium = .FALSE.
224 : END IF
225 :
226 0 : CALL section_vals_val_get(transport_section, "CUTOUT", i_vals=i_vals)
227 0 : transport_env%params%cutout = i_vals
228 :
229 : CALL section_vals_val_get(beyn_section, "TASKS_PER_INTEGRATION_POINT", &
230 0 : i_val=transport_env%params%tasks_per_integration_point)
231 0 : CALL section_vals_val_get(beyn_section, "N_POINTS_BEYN", i_val=transport_env%params%n_points_beyn)
232 0 : CALL section_vals_val_get(beyn_section, "N_RAND", r_val=transport_env%params%n_rand_beyn)
233 0 : CALL section_vals_val_get(beyn_section, "N_RAND_CC", r_val=transport_env%params%n_rand_cc_beyn)
234 0 : CALL section_vals_val_get(beyn_section, "SVD_CUTOFF", r_val=transport_env%params%svd_cutoff)
235 0 : CALL section_vals_val_get(beyn_section, "ONE_CIRCLE", l_val=one_circle)
236 0 : IF (one_circle) THEN
237 0 : transport_env%params%ncrc_beyn = 1
238 : ELSE
239 0 : transport_env%params%ncrc_beyn = 2
240 : END IF
241 :
242 0 : CALL section_vals_val_get(pexsi_section, "ORDERING", i_val=transport_env%params%ordering)
243 0 : CALL section_vals_val_get(pexsi_section, "ROW_ORDERING", i_val=transport_env%params%row_ordering)
244 0 : CALL section_vals_val_get(pexsi_section, "VERBOSITY", i_val=transport_env%params%verbosity)
245 0 : CALL section_vals_val_get(pexsi_section, "NP_SYMB_FACT", i_val=transport_env%params%pexsi_np_symb_fact)
246 :
247 0 : IF (contact_explicit) THEN
248 0 : transport_env%params%num_contacts = n_contacts
249 0 : stride_contacts = 5
250 0 : transport_env%params%stride_contacts = stride_contacts
251 0 : ALLOCATE (transport_env%contacts_data(stride_contacts*n_contacts))
252 :
253 0 : DO i = 1, n_contacts
254 0 : CALL section_vals_val_get(contact_section, "BANDWIDTH", i_rep_section=i, i_val=contact_bandwidth)
255 0 : CALL section_vals_val_get(contact_section, "START", i_rep_section=i, i_val=contact_start)
256 0 : CALL section_vals_val_get(contact_section, "N_ATOMS", i_rep_section=i, i_val=contact_natoms)
257 0 : CALL section_vals_val_get(contact_section, "INJECTION_SIGN", i_rep_section=i, i_val=contact_injsign)
258 0 : CALL section_vals_val_get(contact_section, "INJECTING_CONTACT", i_rep_section=i, l_val=injecting_contact)
259 :
260 0 : IF (contact_natoms .LE. 0) CPABORT("Number of atoms in contact region needs to be defined.")
261 :
262 0 : transport_env%contacts_data((i - 1)*stride_contacts + 1) = contact_bandwidth
263 0 : transport_env%contacts_data((i - 1)*stride_contacts + 2) = contact_start - 1 ! C indexing
264 0 : transport_env%contacts_data((i - 1)*stride_contacts + 3) = contact_natoms
265 0 : transport_env%contacts_data((i - 1)*stride_contacts + 4) = contact_injsign
266 :
267 0 : IF (injecting_contact) THEN
268 0 : transport_env%contacts_data((i - 1)*stride_contacts + 5) = 1
269 : ELSE
270 0 : transport_env%contacts_data((i - 1)*stride_contacts + 5) = 0
271 : END IF
272 : END DO
273 0 : transport_env%params%contacts_data = C_LOC(transport_env%contacts_data(1))
274 : ELSE
275 0 : CPABORT("No contact region is defined.")
276 : END IF
277 :
278 0 : CALL timestop(handle)
279 :
280 0 : END SUBROUTINE transport_init_read_input
281 :
282 : ! **************************************************************************************************
283 : !> \brief initializes the transport environment
284 : !> \param ks_env ...
285 : !> \param[inout] transport_env the transport env to be initialized
286 : !> \param[in] template_matrix template matrix to keep the sparsity of matrices fixed
287 : !> \author Mohammad Hossein Bani-Hashemian
288 : ! **************************************************************************************************
289 0 : SUBROUTINE transport_initialize(ks_env, transport_env, template_matrix)
290 : TYPE(qs_ks_env_type), POINTER :: ks_env
291 : TYPE(transport_env_type), INTENT(INOUT) :: transport_env
292 : TYPE(dbcsr_type), INTENT(IN) :: template_matrix
293 :
294 : CHARACTER(len=*), PARAMETER :: routineN = 'transport_initialize'
295 :
296 : INTEGER :: handle, numnodes, unit_nr
297 : TYPE(cp_logger_type), POINTER :: logger
298 :
299 0 : CALL timeset(routineN, handle)
300 :
301 0 : CALL cite_reference(Bruck2014)
302 :
303 0 : logger => cp_get_default_logger()
304 0 : IF (logger%para_env%is_source()) THEN
305 0 : unit_nr = cp_logger_get_default_unit_nr(logger, local=.TRUE.)
306 : ELSE
307 0 : unit_nr = -1
308 : END IF
309 :
310 0 : numnodes = logger%para_env%num_pe
311 :
312 0 : IF (dbcsr_has_symmetry(template_matrix)) THEN
313 0 : CALL dbcsr_copy(transport_env%template_matrix_sym, template_matrix)
314 0 : CALL dbcsr_desymmetrize(transport_env%template_matrix_sym, transport_env%template_matrix_nosym)
315 : ELSE
316 0 : CALL dbcsr_copy(transport_env%template_matrix_nosym, template_matrix)
317 0 : CALL dbcsr_copy(transport_env%template_matrix_sym, template_matrix)
318 : END IF
319 :
320 0 : ALLOCATE (transport_env%dm_imag)
321 : CALL dbcsr_create(transport_env%dm_imag, "imaginary DM", &
322 0 : template=template_matrix, matrix_type=dbcsr_type_no_symmetry)
323 0 : CALL dbcsr_set(transport_env%dm_imag, 0.0_dp)
324 :
325 : CALL dbcsr_create(transport_env%csr_sparsity, "CSR sparsity", &
326 : template=transport_env%template_matrix_sym, &
327 0 : data_type=dbcsr_type_real_8)
328 0 : CALL dbcsr_copy(transport_env%csr_sparsity, transport_env%template_matrix_sym)
329 :
330 0 : CALL cp_dbcsr_to_csr_screening(ks_env, transport_env%csr_sparsity)
331 :
332 0 : IF (.NOT. transport_env%csr_screening) CALL dbcsr_set(transport_env%csr_sparsity, 1.0)
333 : CALL dbcsr_csr_create_from_dbcsr(transport_env%template_matrix_nosym, &
334 : transport_env%s_matrix, &
335 : dbcsr_csr_dbcsr_blkrow_dist, &
336 : csr_sparsity=transport_env%csr_sparsity, &
337 0 : numnodes=numnodes)
338 :
339 0 : CALL dbcsr_csr_print_sparsity(transport_env%s_matrix, unit_nr)
340 :
341 0 : CALL dbcsr_convert_dbcsr_to_csr(transport_env%template_matrix_nosym, transport_env%s_matrix)
342 :
343 0 : CALL dbcsr_csr_create(transport_env%ks_matrix, transport_env%s_matrix)
344 0 : CALL dbcsr_csr_create(transport_env%p_matrix, transport_env%s_matrix)
345 0 : CALL dbcsr_csr_create(transport_env%imagp_matrix, transport_env%s_matrix)
346 :
347 0 : CALL timestop(handle)
348 :
349 0 : END SUBROUTINE transport_initialize
350 :
351 : ! **************************************************************************************************
352 : !> \brief SCF calcualtion with an externally evaluated density matrix
353 : !> \param[inout] transport_env transport environment
354 : !> \param[in] matrix_s DBCSR overlap matrix
355 : !> \param[in] matrix_ks DBCSR Kohn-Sham matrix
356 : !> \param[inout] matrix_p DBCSR density matrix
357 : !> \param[in] nelectron_spin number of electrons
358 : !> \param[in] natoms number of atoms
359 : !> \param[in] energy_diff scf energy difference
360 : !> \param[in] iscf the current scf iteration
361 : !> \param[in] extra_scf whether or not an extra scf step will be performed
362 : !> \par History
363 : !> 12.2012 created [Hossein Bani-Hashemian]
364 : !> 12.2014 revised [Hossein Bani-Hashemian]
365 : !> \author Mohammad Hossein Bani-Hashemian
366 : ! **************************************************************************************************
367 0 : SUBROUTINE external_scf_method(transport_env, matrix_s, matrix_ks, matrix_p, &
368 : nelectron_spin, natoms, energy_diff, iscf, extra_scf)
369 :
370 : TYPE(transport_env_type), INTENT(INOUT) :: transport_env
371 : TYPE(dbcsr_type), INTENT(IN) :: matrix_s, matrix_ks
372 : TYPE(dbcsr_type), INTENT(INOUT) :: matrix_p
373 : INTEGER, INTENT(IN) :: nelectron_spin, natoms
374 : REAL(dp), INTENT(IN) :: energy_diff
375 : INTEGER, INTENT(IN) :: iscf
376 : LOGICAL, INTENT(IN) :: extra_scf
377 :
378 : CHARACTER(len=*), PARAMETER :: routineN = 'external_scf_method'
379 :
380 : TYPE(cp2k_csr_interop_type) :: imagp_mat, ks_mat, p_mat, s_mat
381 :
382 : PROCEDURE(c_scf_routine), POINTER :: c_method
383 : INTEGER :: handle
384 :
385 0 : CALL timeset(routineN, handle)
386 :
387 0 : CALL C_F_PROCPOINTER(transport_env%ext_c_method_ptr, c_method)
388 0 : IF (.NOT. C_ASSOCIATED(transport_env%ext_c_method_ptr)) &
389 : CALL cp_abort(__LOCATION__, &
390 : "MISSING C/C++ ROUTINE: The TRANSPORT section is meant to be used together with an external "// &
391 0 : "program, e.g. the quantum transport code OMEN, that provides CP2K with a density matrix.")
392 :
393 0 : transport_env%params%n_occ = nelectron_spin
394 0 : transport_env%params%n_atoms = natoms
395 0 : transport_env%params%energy_diff = energy_diff
396 0 : transport_env%params%evoltfactor = evolt
397 0 : transport_env%params%e_charge = e_charge
398 0 : transport_env%params%boltzmann = boltzmann
399 0 : transport_env%params%h_bar = h_bar
400 0 : transport_env%params%iscf = iscf
401 0 : transport_env%params%extra_scf = LOGICAL(extra_scf, C_BOOL) ! C_BOOL and Fortran logical don't have the same size
402 :
403 0 : CALL csr_interop_nullify(s_mat)
404 0 : CALL csr_interop_nullify(ks_mat)
405 0 : CALL csr_interop_nullify(p_mat)
406 0 : CALL csr_interop_nullify(imagp_mat)
407 :
408 0 : CALL dbcsr_copy_into_existing(transport_env%template_matrix_sym, matrix_s)
409 0 : CALL convert_dbcsr_to_csr_interop(transport_env%template_matrix_sym, transport_env%s_matrix, s_mat)
410 :
411 0 : CALL dbcsr_copy_into_existing(transport_env%template_matrix_sym, matrix_ks)
412 0 : CALL convert_dbcsr_to_csr_interop(transport_env%template_matrix_sym, transport_env%ks_matrix, ks_mat)
413 :
414 0 : CALL dbcsr_copy_into_existing(transport_env%template_matrix_sym, matrix_p)
415 0 : CALL convert_dbcsr_to_csr_interop(transport_env%template_matrix_sym, transport_env%p_matrix, p_mat)
416 :
417 0 : CALL dbcsr_copy_into_existing(transport_env%template_matrix_sym, matrix_s)
418 0 : CALL convert_dbcsr_to_csr_interop(transport_env%template_matrix_sym, transport_env%imagp_matrix, imagp_mat)
419 :
420 0 : CALL c_method(transport_env%params, s_mat, ks_mat, p_mat, imagp_mat)
421 :
422 0 : CALL convert_csr_interop_to_dbcsr(p_mat, transport_env%p_matrix, transport_env%template_matrix_nosym)
423 0 : CALL dbcsr_copy(matrix_p, transport_env%template_matrix_nosym)
424 :
425 0 : CALL convert_csr_interop_to_dbcsr(imagp_mat, transport_env%imagp_matrix, transport_env%template_matrix_nosym)
426 0 : CALL dbcsr_copy(transport_env%dm_imag, transport_env%template_matrix_nosym)
427 :
428 0 : CALL timestop(handle)
429 :
430 0 : END SUBROUTINE external_scf_method
431 :
432 : ! **************************************************************************************************
433 : !> \brief converts a DBCSR matrix to a C-interoperable CSR matrix
434 : !> \param[in] dbcsr_mat DBCSR matrix to be converted
435 : !> \param[inout] csr_mat auxiliary CSR matrix
436 : !> \param[inout] csr_interop_mat C-interoperable CSR matrix
437 : !> \author Mohammad Hossein Bani-Hashemian
438 : ! **************************************************************************************************
439 0 : SUBROUTINE convert_dbcsr_to_csr_interop(dbcsr_mat, csr_mat, csr_interop_mat)
440 :
441 : TYPE(dbcsr_type), INTENT(IN) :: dbcsr_mat
442 : TYPE(dbcsr_csr_type), INTENT(INOUT) :: csr_mat
443 : TYPE(cp2k_csr_interop_type), INTENT(INOUT) :: csr_interop_mat
444 :
445 : CHARACTER(LEN=*), PARAMETER :: routineN = 'convert_dbcsr_to_csr_interop'
446 :
447 : INTEGER :: handle
448 0 : INTEGER, ALLOCATABLE, DIMENSION(:) :: nrows_local_all, first_row_all
449 0 : INTEGER(C_INT), DIMENSION(:), POINTER :: colind_local, rowptr_local, nzerow_local
450 0 : REAL(C_DOUBLE), DIMENSION(:), POINTER :: nzvals_local
451 : TYPE(cp_logger_type), POINTER :: logger
452 :
453 0 : CALL timeset(routineN, handle)
454 :
455 0 : logger => cp_get_default_logger()
456 :
457 : ! dbcsr to csr
458 0 : CALL dbcsr_convert_dbcsr_to_csr(dbcsr_mat, csr_mat)
459 :
460 : ! csr to csr_interop
461 0 : rowptr_local => csr_mat%rowptr_local
462 0 : colind_local => csr_mat%colind_local
463 0 : nzerow_local => csr_mat%nzerow_local
464 0 : nzvals_local => csr_mat%nzval_local%r_dp ! support real double percision for now
465 :
466 0 : IF (SIZE(rowptr_local) .EQ. 0) THEN
467 0 : csr_interop_mat%rowptr_local = C_NULL_PTR
468 : ELSE
469 0 : csr_interop_mat%rowptr_local = C_LOC(rowptr_local(1))
470 : END IF
471 :
472 0 : IF (SIZE(colind_local) .EQ. 0) THEN
473 0 : csr_interop_mat%colind_local = C_NULL_PTR
474 : ELSE
475 0 : csr_interop_mat%colind_local = C_LOC(colind_local(1))
476 : END IF
477 :
478 0 : IF (SIZE(nzerow_local) .EQ. 0) THEN
479 0 : csr_interop_mat%nzerow_local = C_NULL_PTR
480 : ELSE
481 0 : csr_interop_mat%nzerow_local = C_LOC(nzerow_local(1))
482 : END IF
483 :
484 0 : IF (SIZE(nzvals_local) .EQ. 0) THEN
485 0 : csr_interop_mat%nzvals_local = C_NULL_PTR
486 : ELSE
487 0 : csr_interop_mat%nzvals_local = C_LOC(nzvals_local(1))
488 : END IF
489 :
490 : ASSOCIATE (mp_group => logger%para_env, mepos => logger%para_env%mepos, num_pe => logger%para_env%num_pe)
491 0 : ALLOCATE (nrows_local_all(0:num_pe - 1), first_row_all(0:num_pe - 1))
492 0 : CALL mp_group%allgather(csr_mat%nrows_local, nrows_local_all)
493 0 : CALL cumsum_i(nrows_local_all, first_row_all)
494 :
495 0 : IF (mepos .EQ. 0) THEN
496 0 : csr_interop_mat%first_row = 0
497 : ELSE
498 0 : csr_interop_mat%first_row = first_row_all(mepos - 1)
499 : END IF
500 : END ASSOCIATE
501 0 : csr_interop_mat%nrows_total = csr_mat%nrows_total
502 0 : csr_interop_mat%ncols_total = csr_mat%ncols_total
503 0 : csr_interop_mat%nze_local = csr_mat%nze_local
504 0 : IF (csr_mat%nze_total > HUGE(csr_interop_mat%nze_total)) THEN
505 0 : CPABORT("overflow in nze")
506 : END IF
507 0 : csr_interop_mat%nze_total = INT(csr_mat%nze_total, KIND=KIND(csr_interop_mat%nze_total))
508 0 : csr_interop_mat%nrows_local = csr_mat%nrows_local
509 0 : csr_interop_mat%data_type = csr_mat%nzval_local%data_type
510 :
511 0 : CALL timestop(handle)
512 :
513 : CONTAINS
514 : ! **************************************************************************************************
515 : !> \brief cumulative sum of a 1d array of integers
516 : !> \param[in] arr input array
517 : !> \param[out] cumsum cumulative sum of the input array
518 : ! **************************************************************************************************
519 0 : SUBROUTINE cumsum_i(arr, cumsum)
520 : INTEGER, DIMENSION(:), INTENT(IN) :: arr
521 : INTEGER, DIMENSION(SIZE(arr)), INTENT(OUT) :: cumsum
522 :
523 : INTEGER :: i
524 :
525 0 : cumsum(1) = arr(1)
526 0 : DO i = 2, SIZE(arr)
527 0 : cumsum(i) = cumsum(i - 1) + arr(i)
528 : END DO
529 0 : END SUBROUTINE cumsum_i
530 :
531 : END SUBROUTINE convert_dbcsr_to_csr_interop
532 :
533 : ! **************************************************************************************************
534 : !> \brief converts a C-interoperable CSR matrix to a DBCSR matrix
535 : !> \param[in] csr_interop_mat C-interoperable CSR matrix
536 : !> \param[inout] csr_mat auxiliary CSR matrix
537 : !> \param[inout] dbcsr_mat DBCSR matrix
538 : !> \author Mohammad Hossein Bani-Hashemian
539 : ! **************************************************************************************************
540 0 : SUBROUTINE convert_csr_interop_to_dbcsr(csr_interop_mat, csr_mat, dbcsr_mat)
541 :
542 : TYPE(cp2k_csr_interop_type), INTENT(IN) :: csr_interop_mat
543 : TYPE(dbcsr_csr_type), INTENT(INOUT) :: csr_mat
544 : TYPE(dbcsr_type), INTENT(INOUT) :: dbcsr_mat
545 :
546 : CHARACTER(LEN=*), PARAMETER :: routineN = 'convert_csr_interop_to_dbcsr'
547 :
548 : INTEGER :: data_type, handle, ncols_total, &
549 : nrows_local, nrows_total, nze_local, &
550 : nze_total
551 0 : INTEGER, DIMENSION(:), POINTER :: colind_local, nzerow_local, rowptr_local
552 0 : REAL(dp), DIMENSION(:), POINTER :: nzvals_local
553 :
554 0 : CALL timeset(routineN, handle)
555 :
556 : ! csr_interop to csr
557 : CALL csr_interop_matrix_get_info(csr_interop_mat, &
558 : nrows_total=nrows_total, ncols_total=ncols_total, nze_local=nze_local, &
559 : nze_total=nze_total, nrows_local=nrows_local, data_type=data_type, &
560 : rowptr_local=rowptr_local, colind_local=colind_local, &
561 0 : nzerow_local=nzerow_local, nzvals_local=nzvals_local)
562 :
563 0 : csr_mat%nrows_total = nrows_total
564 0 : csr_mat%ncols_total = ncols_total
565 0 : csr_mat%nze_local = nze_local
566 0 : csr_mat%nze_total = nze_total
567 0 : csr_mat%nrows_local = nrows_local
568 0 : csr_mat%nzval_local%data_type = data_type
569 :
570 0 : csr_mat%rowptr_local = rowptr_local
571 0 : csr_mat%colind_local = colind_local
572 0 : csr_mat%nzerow_local = nzerow_local
573 0 : csr_mat%nzval_local%r_dp = nzvals_local
574 :
575 : ! csr to dbcsr
576 0 : CALL dbcsr_convert_csr_to_dbcsr(dbcsr_mat, csr_mat)
577 :
578 0 : CALL timestop(handle)
579 :
580 0 : END SUBROUTINE convert_csr_interop_to_dbcsr
581 :
582 : ! **************************************************************************************************
583 : !> \brief extraxts zeff (effective nuclear charges per atom) and nsgf (the size
584 : !> of spherical Gaussian basis functions per atom) from qs_env and initializes
585 : !> the corresponding arrays in transport_env%params
586 : !> \param[in] qs_env qs environment
587 : !> \param[inout] transport_env transport environment
588 : !> \author Mohammad Hossein Bani-Hashemian
589 : ! **************************************************************************************************
590 0 : SUBROUTINE transport_set_contact_params(qs_env, transport_env)
591 : TYPE(qs_environment_type), POINTER :: qs_env
592 : TYPE(transport_env_type), INTENT(INOUT) :: transport_env
593 :
594 : INTEGER :: i, iat, ikind, natom, nkind
595 0 : INTEGER, DIMENSION(:), POINTER :: atom_list
596 : REAL(KIND=dp) :: zeff
597 0 : TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
598 : TYPE(atomic_kind_type), POINTER :: atomic_kind
599 0 : TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
600 0 : TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
601 :
602 0 : CALL get_qs_env(qs_env, nkind=nkind, natom=natom)
603 : CALL get_qs_env(qs_env, particle_set=particle_set, &
604 : qs_kind_set=qs_kind_set, &
605 0 : atomic_kind_set=atomic_kind_set)
606 :
607 0 : ALLOCATE (transport_env%nsgf(natom))
608 0 : ALLOCATE (transport_env%zeff(natom))
609 0 : CALL get_particle_set(particle_set, qs_kind_set, nsgf=transport_env%nsgf)
610 :
611 : ! reference charges
612 0 : DO ikind = 1, nkind
613 0 : CALL get_qs_kind(qs_kind_set(ikind), zeff=zeff)
614 0 : atomic_kind => atomic_kind_set(ikind)
615 0 : CALL get_atomic_kind(atomic_kind, atom_list=atom_list)
616 0 : DO iat = 1, SIZE(atom_list)
617 0 : i = atom_list(iat)
618 0 : transport_env%zeff(i) = zeff
619 : END DO
620 : END DO
621 :
622 0 : IF (natom .EQ. 0) THEN
623 0 : transport_env%params%nsgf = C_NULL_PTR
624 0 : transport_env%params%zeff = C_NULL_PTR
625 : ELSE
626 0 : transport_env%params%nsgf = C_LOC(transport_env%nsgf(1))
627 0 : transport_env%params%zeff = C_LOC(transport_env%zeff(1))
628 : END IF
629 :
630 0 : END SUBROUTINE transport_set_contact_params
631 :
632 : !**************************************************************************************************
633 : !> \brief evaluates current density using the imaginary part of the density matrix and prints it
634 : !> into cube files
635 : !> \param[in] input the input
636 : !> \param[in] qs_env qs environment
637 : !> \author Mohammad Hossein Bani-Hashemian
638 : ! **************************************************************************************************
639 10785 : SUBROUTINE transport_current(input, qs_env)
640 : TYPE(section_vals_type), POINTER :: input
641 : TYPE(qs_environment_type), POINTER :: qs_env
642 :
643 : CHARACTER(len=*), PARAMETER :: routineN = 'transport_current'
644 :
645 : CHARACTER(len=14) :: ext
646 : CHARACTER(len=2) :: sdir
647 : INTEGER :: dir, handle, unit_nr
648 : LOGICAL :: do_current_cube, do_transport, mpi_io
649 : TYPE(cp_logger_type), POINTER :: logger
650 : TYPE(current_env_type) :: current_env
651 : TYPE(dbcsr_type), POINTER :: zero
652 : TYPE(dft_control_type), POINTER :: dft_control
653 : TYPE(particle_list_type), POINTER :: particles
654 : TYPE(pw_c1d_gs_type) :: gs
655 10785 : TYPE(pw_c1d_gs_type), DIMENSION(:), POINTER :: rho_g
656 : TYPE(pw_env_type), POINTER :: pw_env
657 : TYPE(pw_pool_type), POINTER :: auxbas_pw_pool
658 : TYPE(pw_r3d_rs_type) :: rs
659 10785 : TYPE(pw_r3d_rs_type), DIMENSION(:), POINTER :: rho_r
660 : TYPE(qs_rho_type), POINTER :: rho
661 : TYPE(qs_subsys_type), POINTER :: subsys
662 : TYPE(section_vals_type), POINTER :: dft_section
663 : TYPE(transport_env_type), POINTER :: transport_env
664 :
665 10785 : CALL timeset(routineN, handle)
666 :
667 10785 : logger => cp_get_default_logger()
668 10785 : dft_section => section_vals_get_subs_vals(input, "DFT")
669 : CALL get_qs_env(qs_env=qs_env, &
670 : subsys=subsys, &
671 : pw_env=pw_env, &
672 : transport_env=transport_env, &
673 : do_transport=do_transport, &
674 : dft_control=dft_control, &
675 10785 : rho=rho)
676 10785 : CALL qs_subsys_get(subsys, particles=particles)
677 10785 : CALL pw_env_get(pw_env, auxbas_pw_pool=auxbas_pw_pool)
678 10785 : CALL qs_rho_get(rho, rho_r=rho_r, rho_g=rho_g)
679 :
680 : do_current_cube = BTEST(cp_print_key_should_output(logger%iter_info, input, &
681 10785 : "DFT%TRANSPORT%PRINT%CURRENT"), cp_p_file)
682 :
683 : ! check if transport is active i.e. the imaginary dm has been actually passed to cp2k by the external code
684 10785 : IF (do_transport) THEN
685 0 : IF (C_ASSOCIATED(transport_env%ext_c_method_ptr)) THEN
686 :
687 : ! calculate_jrho_resp uses sab_all which is not associated in DFTB environment
688 0 : IF (dft_control%qs_control%dftb) CPABORT("Current is not available for DFTB.")
689 0 : IF (dft_control%qs_control%xtb) CPABORT("Current is not available for xTB.")
690 :
691 : ! now do the current
692 0 : IF (do_current_cube) THEN
693 0 : current_env%gauge = -1
694 0 : current_env%gauge_init = .FALSE.
695 :
696 0 : CALL auxbas_pw_pool%create_pw(rs)
697 0 : CALL auxbas_pw_pool%create_pw(gs)
698 :
699 : NULLIFY (zero)
700 0 : ALLOCATE (zero)
701 0 : CALL dbcsr_create(zero, template=transport_env%dm_imag)
702 0 : CALL dbcsr_copy(zero, transport_env%dm_imag)
703 0 : CALL dbcsr_set(zero, 0.0_dp)
704 :
705 0 : DO dir = 1, 3
706 0 : CALL pw_zero(rs)
707 0 : CALL pw_zero(gs)
708 : CALL calculate_jrho_resp(zero, transport_env%dm_imag, &
709 : zero, zero, dir, dir, rs, gs, qs_env, current_env, &
710 0 : retain_rsgrid=.TRUE.)
711 0 : SELECT CASE (dir)
712 : CASE (1)
713 0 : sdir = "-x"
714 : CASE (2)
715 0 : sdir = "-y"
716 : CASE (3)
717 0 : sdir = "-z"
718 : END SELECT
719 0 : ext = sdir//".cube"
720 0 : mpi_io = .TRUE.
721 : unit_nr = cp_print_key_unit_nr(logger, dft_section, "TRANSPORT%PRINT%CURRENT", &
722 : extension=ext, file_status="REPLACE", file_action="WRITE", &
723 0 : log_filename=.FALSE., mpi_io=mpi_io)
724 : CALL cp_pw_to_cube(rs, unit_nr, "Transport current", particles=particles, &
725 : stride=section_get_ivals(dft_section, "TRANSPORT%PRINT%CURRENT%STRIDE"), &
726 0 : mpi_io=mpi_io)
727 : CALL cp_print_key_finished_output(unit_nr, logger, dft_section, "TRANSPORT%PRINT%CURRENT", &
728 0 : mpi_io=mpi_io)
729 : END DO
730 :
731 0 : CALL dbcsr_deallocate_matrix(zero)
732 0 : CALL auxbas_pw_pool%give_back_pw(rs)
733 0 : CALL auxbas_pw_pool%give_back_pw(gs)
734 : END IF
735 : END IF
736 :
737 : END IF
738 :
739 10785 : CALL timestop(handle)
740 :
741 787305 : END SUBROUTINE transport_current
742 :
743 : !**************************************************************************************************
744 : !> \brief post scf calculations for transport
745 : !> \param[in] qs_env qs environment
746 : !> \author Mohammad Hossein Bani-Hashemian
747 : ! **************************************************************************************************
748 10785 : SUBROUTINE qs_scf_post_transport(qs_env)
749 : TYPE(qs_environment_type), POINTER :: qs_env
750 :
751 : CHARACTER(len=*), PARAMETER :: routineN = 'qs_scf_post_transport'
752 :
753 : INTEGER :: handle
754 : TYPE(section_vals_type), POINTER :: input
755 :
756 10785 : CALL timeset(routineN, handle)
757 :
758 10785 : NULLIFY (input)
759 :
760 : CALL get_qs_env(qs_env=qs_env, &
761 10785 : input=input)
762 :
763 10785 : CALL transport_current(input, qs_env)
764 :
765 10785 : CALL timestop(handle)
766 :
767 10785 : END SUBROUTINE qs_scf_post_transport
768 :
769 : END MODULE transport
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