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transport.F
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1 !--------------------------------------------------------------------------------------------------!
2 ! CP2K: A general program to perform molecular dynamics simulations !
3 ! Copyright 2000-2024 CP2K developers group <https://cp2k.org> !
4 ! !
5 ! SPDX-License-Identifier: GPL-2.0-or-later !
6 !--------------------------------------------------------------------------------------------------!
7 
8 ! **************************************************************************************************
9 !> \brief routines 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  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  CALL timeset(routinen, handle)
135 
136  CALL get_qs_env(qs_env, &
137  transport_env=transport_env, &
138  dft_control=dft_control, &
139  input=input)
140 
141  cpassert(.NOT. ASSOCIATED(transport_env))
142 
143  ALLOCATE (transport_env)
144 
145  CALL transport_init_read_input(input, transport_env)
146  CALL transport_set_contact_params(qs_env, transport_env)
147 
148  CALL set_qs_env(qs_env, transport_env=transport_env)
149 
150  CALL timestop(handle)
151 
152  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  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  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  CALL timeset(routinen, handle)
177 
178  transport_section => section_vals_get_subs_vals(input, "DFT%TRANSPORT")
179  contact_section => section_vals_get_subs_vals(transport_section, "CONTACT")
180  beyn_section => section_vals_get_subs_vals(transport_section, "BEYN")
181  pexsi_section => section_vals_get_subs_vals(transport_section, "PEXSI")
182  CALL section_vals_get(contact_section, explicit=contact_explicit, n_repetition=n_contacts)
183 
184  NULLIFY (i_vals)
185 ! read from input
186  CALL section_vals_val_get(transport_section, "TRANSPORT_METHOD", i_val=transport_env%params%method)
187  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  i_val=transport_env%params%rlaxis_integration_method)
190  CALL section_vals_val_get(transport_section, "QT_FORMALISM", i_val=transport_env%params%qt_formalism)
191  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  i_val=transport_env%params%matrixinv_method)
194  CALL section_vals_val_get(transport_section, "CONTACT_FILLING", i_val=transport_env%params%transport_neutral)
195  CALL section_vals_val_get(transport_section, "N_KPOINTS", i_val=transport_env%params%n_kpoint)
196  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  i_val=transport_env%params%tasks_per_energy_point)
199  CALL section_vals_val_get(transport_section, "TASKS_PER_POLE", i_val=transport_env%params%tasks_per_pole)
200  CALL section_vals_val_get(transport_section, "NUM_POLE", i_val=transport_env%params%num_pole)
201  CALL section_vals_val_get(transport_section, "GPUS_PER_POINT", i_val=transport_env%params%gpus_per_point)
202  CALL section_vals_val_get(transport_section, "N_POINTS_INV", i_val=transport_env%params%n_points_inv)
203  CALL section_vals_val_get(transport_section, "COLZERO_THRESHOLD", r_val=transport_env%params%colzero_threshold)
204  CALL section_vals_val_get(transport_section, "EPS_LIMIT", r_val=transport_env%params%eps_limit)
205  CALL section_vals_val_get(transport_section, "EPS_LIMIT_CC", r_val=transport_env%params%eps_limit_cc)
206  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  r_val=transport_env%params%eps_singularity_curvatures)
209  CALL section_vals_val_get(transport_section, "EPS_MU", r_val=transport_env%params%eps_mu)
210  CALL section_vals_val_get(transport_section, "EPS_EIGVAL_DEGEN", r_val=transport_env%params%eps_eigval_degen)
211  CALL section_vals_val_get(transport_section, "EPS_FERMI", r_val=transport_env%params%eps_fermi)
212  CALL section_vals_val_get(transport_section, "ENERGY_INTERVAL", r_val=transport_env%params%energy_interval)
213  CALL section_vals_val_get(transport_section, "MIN_INTERVAL", r_val=transport_env%params%min_interval)
214  CALL section_vals_val_get(transport_section, "TEMPERATURE", r_val=transport_env%params%temperature)
215  CALL section_vals_val_get(transport_section, "DENSITY_MIXING", r_val=transport_env%params%dens_mixing)
216  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  CALL section_vals_val_get(transport_section, "OBC_EQUILIBRIUM", l_val=obc_equilibrium)
220  IF (obc_equilibrium) THEN
221  transport_env%params%obc_equilibrium = .true.
222  ELSE
223  transport_env%params%obc_equilibrium = .false.
224  END IF
225 
226  CALL section_vals_val_get(transport_section, "CUTOUT", i_vals=i_vals)
227  transport_env%params%cutout = i_vals
228 
229  CALL section_vals_val_get(beyn_section, "TASKS_PER_INTEGRATION_POINT", &
230  i_val=transport_env%params%tasks_per_integration_point)
231  CALL section_vals_val_get(beyn_section, "N_POINTS_BEYN", i_val=transport_env%params%n_points_beyn)
232  CALL section_vals_val_get(beyn_section, "N_RAND", r_val=transport_env%params%n_rand_beyn)
233  CALL section_vals_val_get(beyn_section, "N_RAND_CC", r_val=transport_env%params%n_rand_cc_beyn)
234  CALL section_vals_val_get(beyn_section, "SVD_CUTOFF", r_val=transport_env%params%svd_cutoff)
235  CALL section_vals_val_get(beyn_section, "ONE_CIRCLE", l_val=one_circle)
236  IF (one_circle) THEN
237  transport_env%params%ncrc_beyn = 1
238  ELSE
239  transport_env%params%ncrc_beyn = 2
240  END IF
241 
242  CALL section_vals_val_get(pexsi_section, "ORDERING", i_val=transport_env%params%ordering)
243  CALL section_vals_val_get(pexsi_section, "ROW_ORDERING", i_val=transport_env%params%row_ordering)
244  CALL section_vals_val_get(pexsi_section, "VERBOSITY", i_val=transport_env%params%verbosity)
245  CALL section_vals_val_get(pexsi_section, "NP_SYMB_FACT", i_val=transport_env%params%pexsi_np_symb_fact)
246 
247  IF (contact_explicit) THEN
248  transport_env%params%num_contacts = n_contacts
249  stride_contacts = 5
250  transport_env%params%stride_contacts = stride_contacts
251  ALLOCATE (transport_env%contacts_data(stride_contacts*n_contacts))
252 
253  DO i = 1, n_contacts
254  CALL section_vals_val_get(contact_section, "BANDWIDTH", i_rep_section=i, i_val=contact_bandwidth)
255  CALL section_vals_val_get(contact_section, "START", i_rep_section=i, i_val=contact_start)
256  CALL section_vals_val_get(contact_section, "N_ATOMS", i_rep_section=i, i_val=contact_natoms)
257  CALL section_vals_val_get(contact_section, "INJECTION_SIGN", i_rep_section=i, i_val=contact_injsign)
258  CALL section_vals_val_get(contact_section, "INJECTING_CONTACT", i_rep_section=i, l_val=injecting_contact)
259 
260  IF (contact_natoms .LE. 0) cpabort("Number of atoms in contact region needs to be defined.")
261 
262  transport_env%contacts_data((i - 1)*stride_contacts + 1) = contact_bandwidth
263  transport_env%contacts_data((i - 1)*stride_contacts + 2) = contact_start - 1 ! C indexing
264  transport_env%contacts_data((i - 1)*stride_contacts + 3) = contact_natoms
265  transport_env%contacts_data((i - 1)*stride_contacts + 4) = contact_injsign
266 
267  IF (injecting_contact) THEN
268  transport_env%contacts_data((i - 1)*stride_contacts + 5) = 1
269  ELSE
270  transport_env%contacts_data((i - 1)*stride_contacts + 5) = 0
271  END IF
272  END DO
273  transport_env%params%contacts_data = c_loc(transport_env%contacts_data(1))
274  ELSE
275  cpabort("No contact region is defined.")
276  END IF
277 
278  CALL timestop(handle)
279 
280  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  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  CALL timeset(routinen, handle)
300 
301  CALL cite_reference(bruck2014)
302 
303  logger => cp_get_default_logger()
304  IF (logger%para_env%is_source()) THEN
305  unit_nr = cp_logger_get_default_unit_nr(logger, local=.true.)
306  ELSE
307  unit_nr = -1
308  END IF
309 
310  numnodes = logger%para_env%num_pe
311 
312  IF (dbcsr_has_symmetry(template_matrix)) THEN
313  CALL dbcsr_copy(transport_env%template_matrix_sym, template_matrix)
314  CALL dbcsr_desymmetrize(transport_env%template_matrix_sym, transport_env%template_matrix_nosym)
315  ELSE
316  CALL dbcsr_copy(transport_env%template_matrix_nosym, template_matrix)
317  CALL dbcsr_copy(transport_env%template_matrix_sym, template_matrix)
318  END IF
319 
320  ALLOCATE (transport_env%dm_imag)
321  CALL dbcsr_create(transport_env%dm_imag, "imaginary DM", &
322  template=template_matrix, matrix_type=dbcsr_type_no_symmetry)
323  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  data_type=dbcsr_type_real_8)
328  CALL dbcsr_copy(transport_env%csr_sparsity, transport_env%template_matrix_sym)
329 
330  CALL cp_dbcsr_to_csr_screening(ks_env, transport_env%csr_sparsity)
331 
332  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  numnodes=numnodes)
338 
339  CALL dbcsr_csr_print_sparsity(transport_env%s_matrix, unit_nr)
340 
341  CALL dbcsr_convert_dbcsr_to_csr(transport_env%template_matrix_nosym, transport_env%s_matrix)
342 
343  CALL dbcsr_csr_create(transport_env%ks_matrix, transport_env%s_matrix)
344  CALL dbcsr_csr_create(transport_env%p_matrix, transport_env%s_matrix)
345  CALL dbcsr_csr_create(transport_env%imagp_matrix, transport_env%s_matrix)
346 
347  CALL timestop(handle)
348 
349  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  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  CALL timeset(routinen, handle)
386 
387  CALL c_f_procpointer(transport_env%ext_c_method_ptr, c_method)
388  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  "program, e.g. the quantum transport code OMEN, that provides CP2K with a density matrix.")
392 
393  transport_env%params%n_occ = nelectron_spin
394  transport_env%params%n_atoms = natoms
395  transport_env%params%energy_diff = energy_diff
396  transport_env%params%evoltfactor = evolt
397  transport_env%params%e_charge = e_charge
398  transport_env%params%boltzmann = boltzmann
399  transport_env%params%h_bar = h_bar
400  transport_env%params%iscf = iscf
401  transport_env%params%extra_scf = LOGICAL(extra_scf, C_BOOL) ! C_BOOL and Fortran logical don't have the same size
402 
403  CALL csr_interop_nullify(s_mat)
404  CALL csr_interop_nullify(ks_mat)
405  CALL csr_interop_nullify(p_mat)
406  CALL csr_interop_nullify(imagp_mat)
407 
408  CALL dbcsr_copy_into_existing(transport_env%template_matrix_sym, matrix_s)
409  CALL convert_dbcsr_to_csr_interop(transport_env%template_matrix_sym, transport_env%s_matrix, s_mat)
410 
411  CALL dbcsr_copy_into_existing(transport_env%template_matrix_sym, matrix_ks)
412  CALL convert_dbcsr_to_csr_interop(transport_env%template_matrix_sym, transport_env%ks_matrix, ks_mat)
413 
414  CALL dbcsr_copy_into_existing(transport_env%template_matrix_sym, matrix_p)
415  CALL convert_dbcsr_to_csr_interop(transport_env%template_matrix_sym, transport_env%p_matrix, p_mat)
416 
417  CALL dbcsr_copy_into_existing(transport_env%template_matrix_sym, matrix_s)
418  CALL convert_dbcsr_to_csr_interop(transport_env%template_matrix_sym, transport_env%imagp_matrix, imagp_mat)
419 
420  CALL c_method(transport_env%params, s_mat, ks_mat, p_mat, imagp_mat)
421 
422  CALL convert_csr_interop_to_dbcsr(p_mat, transport_env%p_matrix, transport_env%template_matrix_nosym)
423  CALL dbcsr_copy(matrix_p, transport_env%template_matrix_nosym)
424 
425  CALL convert_csr_interop_to_dbcsr(imagp_mat, transport_env%imagp_matrix, transport_env%template_matrix_nosym)
426  CALL dbcsr_copy(transport_env%dm_imag, transport_env%template_matrix_nosym)
427 
428  CALL timestop(handle)
429 
430  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  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  INTEGER, ALLOCATABLE, DIMENSION(:) :: nrows_local_all, first_row_all
449  INTEGER(C_INT), DIMENSION(:), POINTER :: colind_local, rowptr_local, nzerow_local
450  REAL(c_double), DIMENSION(:), POINTER :: nzvals_local
451  TYPE(cp_logger_type), POINTER :: logger
452 
453  CALL timeset(routinen, handle)
454 
455  logger => cp_get_default_logger()
456 
457 ! dbcsr to csr
458  CALL dbcsr_convert_dbcsr_to_csr(dbcsr_mat, csr_mat)
459 
460 ! csr to csr_interop
461  rowptr_local => csr_mat%rowptr_local
462  colind_local => csr_mat%colind_local
463  nzerow_local => csr_mat%nzerow_local
464  nzvals_local => csr_mat%nzval_local%r_dp ! support real double percision for now
465 
466  IF (SIZE(rowptr_local) .EQ. 0) THEN
467  csr_interop_mat%rowptr_local = c_null_ptr
468  ELSE
469  csr_interop_mat%rowptr_local = c_loc(rowptr_local(1))
470  END IF
471 
472  IF (SIZE(colind_local) .EQ. 0) THEN
473  csr_interop_mat%colind_local = c_null_ptr
474  ELSE
475  csr_interop_mat%colind_local = c_loc(colind_local(1))
476  END IF
477 
478  IF (SIZE(nzerow_local) .EQ. 0) THEN
479  csr_interop_mat%nzerow_local = c_null_ptr
480  ELSE
481  csr_interop_mat%nzerow_local = c_loc(nzerow_local(1))
482  END IF
483 
484  IF (SIZE(nzvals_local) .EQ. 0) THEN
485  csr_interop_mat%nzvals_local = c_null_ptr
486  ELSE
487  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  ALLOCATE (nrows_local_all(0:num_pe - 1), first_row_all(0:num_pe - 1))
492  CALL mp_group%allgather(csr_mat%nrows_local, nrows_local_all)
493  CALL cumsum_i(nrows_local_all, first_row_all)
494 
495  IF (mepos .EQ. 0) THEN
496  csr_interop_mat%first_row = 0
497  ELSE
498  csr_interop_mat%first_row = first_row_all(mepos - 1)
499  END IF
500  END associate
501  csr_interop_mat%nrows_total = csr_mat%nrows_total
502  csr_interop_mat%ncols_total = csr_mat%ncols_total
503  csr_interop_mat%nze_local = csr_mat%nze_local
504  IF (csr_mat%nze_total > huge(csr_interop_mat%nze_total)) THEN
505  cpabort("overflow in nze")
506  END IF
507  csr_interop_mat%nze_total = int(csr_mat%nze_total, kind=kind(csr_interop_mat%nze_total))
508  csr_interop_mat%nrows_local = csr_mat%nrows_local
509  csr_interop_mat%data_type = csr_mat%nzval_local%data_type
510 
511  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  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  cumsum(1) = arr(1)
526  DO i = 2, SIZE(arr)
527  cumsum(i) = cumsum(i - 1) + arr(i)
528  END DO
529  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  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  INTEGER, DIMENSION(:), POINTER :: colind_local, nzerow_local, rowptr_local
552  REAL(dp), DIMENSION(:), POINTER :: nzvals_local
553 
554  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  nzerow_local=nzerow_local, nzvals_local=nzvals_local)
562 
563  csr_mat%nrows_total = nrows_total
564  csr_mat%ncols_total = ncols_total
565  csr_mat%nze_local = nze_local
566  csr_mat%nze_total = nze_total
567  csr_mat%nrows_local = nrows_local
568  csr_mat%nzval_local%data_type = data_type
569 
570  csr_mat%rowptr_local = rowptr_local
571  csr_mat%colind_local = colind_local
572  csr_mat%nzerow_local = nzerow_local
573  csr_mat%nzval_local%r_dp = nzvals_local
574 
575 ! csr to dbcsr
576  CALL dbcsr_convert_csr_to_dbcsr(dbcsr_mat, csr_mat)
577 
578  CALL timestop(handle)
579 
580  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  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  INTEGER, DIMENSION(:), POINTER :: atom_list
596  REAL(kind=dp) :: zeff
597  TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
598  TYPE(atomic_kind_type), POINTER :: atomic_kind
599  TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
600  TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
601 
602  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  atomic_kind_set=atomic_kind_set)
606 
607  ALLOCATE (transport_env%nsgf(natom))
608  ALLOCATE (transport_env%zeff(natom))
609  CALL get_particle_set(particle_set, qs_kind_set, nsgf=transport_env%nsgf)
610 
611  ! reference charges
612  DO ikind = 1, nkind
613  CALL get_qs_kind(qs_kind_set(ikind), zeff=zeff)
614  atomic_kind => atomic_kind_set(ikind)
615  CALL get_atomic_kind(atomic_kind, atom_list=atom_list)
616  DO iat = 1, SIZE(atom_list)
617  i = atom_list(iat)
618  transport_env%zeff(i) = zeff
619  END DO
620  END DO
621 
622  IF (natom .EQ. 0) THEN
623  transport_env%params%nsgf = c_null_ptr
624  transport_env%params%zeff = c_null_ptr
625  ELSE
626  transport_env%params%nsgf = c_loc(transport_env%nsgf(1))
627  transport_env%params%zeff = c_loc(transport_env%zeff(1))
628  END IF
629 
630  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  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  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  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  CALL timeset(routinen, handle)
666 
667  logger => cp_get_default_logger()
668  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  rho=rho)
676  CALL qs_subsys_get(subsys, particles=particles)
677  CALL pw_env_get(pw_env, auxbas_pw_pool=auxbas_pw_pool)
678  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  "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  IF (do_transport) THEN
685  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  IF (dft_control%qs_control%dftb) cpabort("Current is not available for DFTB.")
689  IF (dft_control%qs_control%xtb) cpabort("Current is not available for xTB.")
690 
691  ! now do the current
692  IF (do_current_cube) THEN
693  current_env%gauge = -1
694  current_env%gauge_init = .false.
695 
696  CALL auxbas_pw_pool%create_pw(rs)
697  CALL auxbas_pw_pool%create_pw(gs)
698 
699  NULLIFY (zero)
700  ALLOCATE (zero)
701  CALL dbcsr_create(zero, template=transport_env%dm_imag)
702  CALL dbcsr_copy(zero, transport_env%dm_imag)
703  CALL dbcsr_set(zero, 0.0_dp)
704 
705  DO dir = 1, 3
706  CALL pw_zero(rs)
707  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  retain_rsgrid=.true.)
711  SELECT CASE (dir)
712  CASE (1)
713  sdir = "-x"
714  CASE (2)
715  sdir = "-y"
716  CASE (3)
717  sdir = "-z"
718  END SELECT
719  ext = sdir//".cube"
720  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  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  mpi_io=mpi_io)
727  CALL cp_print_key_finished_output(unit_nr, logger, dft_section, "TRANSPORT%PRINT%CURRENT", &
728  mpi_io=mpi_io)
729  END DO
730 
731  CALL dbcsr_deallocate_matrix(zero)
732  CALL auxbas_pw_pool%give_back_pw(rs)
733  CALL auxbas_pw_pool%give_back_pw(gs)
734  END IF
735  END IF
736 
737  END IF
738 
739  CALL timestop(handle)
740 
741  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  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  CALL timeset(routinen, handle)
757 
758  NULLIFY (input)
759 
760  CALL get_qs_env(qs_env=qs_env, &
761  input=input)
762 
763  CALL transport_current(input, qs_env)
764 
765  CALL timestop(handle)
766 
767  END SUBROUTINE qs_scf_post_transport
768 
769 END MODULE transport
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:28
bibliography::bruck2014
integer, save, public bruck2014
Definition: bibliography.F:43
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_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:803
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:1013
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:989
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:724
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:697
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:1040
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_nonbond, sab_almo, sab_kp, sab_kp_nosym, particle_set, energy, force, matrix_h, matrix_h_im, matrix_ks, matrix_ks_im, matrix_vxc, run_rtp, rtp, matrix_h_kp, matrix_h_im_kp, matrix_ks_kp, matrix_ks_im_kp, matrix_vxc_kp, kinetic_kp, matrix_s_kp, matrix_w_kp, matrix_s_RI_aux_kp, matrix_s, matrix_s_RI_aux, matrix_w, matrix_p_mp2, matrix_p_mp2_admm, rho, rho_xc, pw_env, ewald_env, ewald_pw, active_space, mpools, input, para_env, blacs_env, scf_control, rel_control, kinetic, qs_charges, vppl, rho_core, rho_nlcc, rho_nlcc_g, ks_env, ks_qmmm_env, wf_history, scf_env, local_particles, local_molecules, distribution_2d, dbcsr_dist, molecule_kind_set, molecule_set, subsys, cp_subsys, oce, local_rho_set, rho_atom_set, task_list, task_list_soft, rho0_atom_set, rho0_mpole, rhoz_set, ecoul_1c, rho0_s_rs, rho0_s_gs, do_kpoints, has_unit_metric, requires_mo_derivs, mo_derivs, mo_loc_history, nkind, natom, nelectron_total, nelectron_spin, efield, neighbor_list_id, linres_control, xas_env, virial, cp_ddapc_env, cp_ddapc_ewald, outer_scf_history, outer_scf_ihistory, x_data, et_coupling, dftb_potential, results, se_taper, se_store_int_env, se_nddo_mpole, se_nonbond_env, admm_env, lri_env, lri_density, exstate_env, ec_env, dispersion_env, gcp_env, vee, rho_external, external_vxc, mask, mp2_env, bs_env, kg_env, WannierCentres, atprop, ls_scf_env, do_transport, transport_env, v_hartree_rspace, s_mstruct_changed, rho_changed, potential_changed, forces_up_to_date, mscfg_env, almo_scf_env, gradient_history, variable_history, embed_pot, spin_embed_pot, polar_env, mos_last_converged, rhs)
Get the QUICKSTEP environment.
Definition: qs_environment_types.F:502
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, 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, rhs)
Set the QUICKSTEP environment.
Definition: qs_environment_types.F:1035
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, 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_r3d_rs_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_potentials, pao_descriptors, nelec)
Get attributes of an atomic kind.
Definition: qs_kind_types.F:451
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:125
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:369
transport::transport_initialize
subroutine, public transport_initialize(ks_env, transport_env, template_matrix)
initializes the transport environment
Definition: transport.F:290
transport::qs_scf_post_transport
subroutine, public qs_scf_post_transport(qs_env)
post scf calculations for transport
Definition: transport.F:749
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