Line data Source code
1 : !--------------------------------------------------------------------------------------------------!
2 : ! CP2K: A general program to perform molecular dynamics simulations !
3 : ! Copyright 2000-2026 CP2K developers group <https://cp2k.org> !
4 : ! !
5 : ! SPDX-License-Identifier: GPL-2.0-or-later !
6 : !--------------------------------------------------------------------------------------------------!
7 :
8 : ! **************************************************************************************************
9 : !> \brief Environment for NEGF based quantum transport calculations
10 : ! **************************************************************************************************
11 : MODULE negf_env_types
12 : USE cell_types, ONLY: cell_type,&
13 : real_to_scaled
14 : USE cp_blacs_env, ONLY: cp_blacs_env_type
15 : USE cp_control_types, ONLY: dft_control_type
16 : USE cp_dbcsr_api, ONLY: dbcsr_copy,&
17 : dbcsr_deallocate_matrix,&
18 : dbcsr_init_p,&
19 : dbcsr_p_type,&
20 : dbcsr_set
21 : USE cp_files, ONLY: close_file,&
22 : open_file
23 : USE cp_fm_struct, ONLY: cp_fm_struct_create,&
24 : cp_fm_struct_release,&
25 : cp_fm_struct_type
26 : USE cp_fm_types, ONLY: cp_fm_create,&
27 : cp_fm_get_info,&
28 : cp_fm_get_submatrix,&
29 : cp_fm_release,&
30 : cp_fm_set_submatrix,&
31 : cp_fm_type
32 : USE cp_log_handling, ONLY: cp_get_default_logger,&
33 : cp_logger_type
34 : USE force_env_types, ONLY: force_env_get,&
35 : force_env_p_type,&
36 : force_env_type,&
37 : use_qs_force
38 : USE input_section_types, ONLY: section_vals_get_subs_vals,&
39 : section_vals_type,&
40 : section_vals_val_get
41 : USE kinds, ONLY: default_path_length,&
42 : default_string_length,&
43 : dp
44 : USE kpoint_types, ONLY: get_kpoint_env,&
45 : get_kpoint_info,&
46 : kpoint_env_p_type,&
47 : kpoint_type
48 : USE message_passing, ONLY: mp_para_env_type
49 : USE negf_atom_map, ONLY: negf_atom_map_type,&
50 : negf_map_atomic_indices
51 : USE negf_control_types, ONLY: negf_control_contact_type,&
52 : negf_control_type
53 : USE negf_io, ONLY: negf_print_matrix_to_file,&
54 : negf_read_matrix_from_file,&
55 : negf_restart_file_name
56 : USE negf_matrix_utils, ONLY: invert_cell_to_index,&
57 : negf_copy_contact_matrix,&
58 : negf_copy_sym_dbcsr_to_fm_submat,&
59 : number_of_atomic_orbitals
60 : USE negf_subgroup_types, ONLY: negf_subgroup_env_type
61 : USE negf_vectors, ONLY: contact_direction_vector,&
62 : projection_on_direction_vector
63 : USE particle_types, ONLY: particle_type
64 : USE pw_env_types, ONLY: pw_env_get,&
65 : pw_env_type
66 : USE pw_pool_types, ONLY: pw_pool_type
67 : USE pw_types, ONLY: pw_r3d_rs_type
68 : USE qs_density_mixing_types, ONLY: mixing_storage_create,&
69 : mixing_storage_release,&
70 : mixing_storage_type
71 : USE qs_energy, ONLY: qs_energies
72 : USE qs_energy_init, ONLY: qs_energies_init
73 : USE qs_environment_types, ONLY: get_qs_env,&
74 : qs_environment_type
75 : USE qs_integrate_potential, ONLY: integrate_v_rspace
76 : USE qs_mo_types, ONLY: get_mo_set,&
77 : mo_set_type
78 : USE qs_rho_types, ONLY: qs_rho_get,&
79 : qs_rho_type
80 : USE qs_subsys_types, ONLY: qs_subsys_get,&
81 : qs_subsys_type
82 : #include "./base/base_uses.f90"
83 :
84 : IMPLICIT NONE
85 : PRIVATE
86 :
87 : CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'negf_env_types'
88 : LOGICAL, PARAMETER, PRIVATE :: debug_this_module = .TRUE.
89 :
90 : PUBLIC :: negf_env_type, negf_env_contact_type
91 : PUBLIC :: negf_env_create, negf_env_release
92 :
93 : ! **************************************************************************************************
94 : !> \brief Contact-specific NEGF environment.
95 : !> \author Sergey Chulkov
96 : ! **************************************************************************************************
97 : TYPE negf_env_contact_type
98 : REAL(kind=dp), DIMENSION(3) :: direction_vector = -1.0_dp, origin = -1.0_dp
99 : REAL(kind=dp), DIMENSION(3) :: direction_vector_bias = -1.0_dp, origin_bias = -1.0_dp
100 : !> an axis towards the secondary contact unit cell which coincides with the transport direction
101 : !> 0 (undefined), 1 (+x), 2 (+y), 3 (+z), -1 (-x), -2 (-y), -3 (-z)
102 : INTEGER :: direction_axis = -1
103 : !> atoms belonging to a primary contact unit cell
104 : INTEGER, ALLOCATABLE, DIMENSION(:) :: atomlist_cell0
105 : !> atoms belonging to a secondary contact unit cell (will be removed one day ...)
106 : INTEGER, ALLOCATABLE, DIMENSION(:) :: atomlist_cell1
107 : !> list of equivalent atoms in an appropriate contact force environment
108 : TYPE(negf_atom_map_type), ALLOCATABLE, &
109 : DIMENSION(:) :: atom_map_cell0, atom_map_cell1
110 : !> Fermi energy
111 : REAL(kind=dp) :: fermi_energy = 0.0_dp
112 : !> energy of the HOMO
113 : REAL(kind=dp) :: homo_energy = -1.0_dp
114 : !> number of electrons Sp(rho_00,s_00)
115 : REAL(kind=dp) :: nelectrons_qs_cell0 = 0.0_dp
116 : !> number of electrons Sp(rho_01,s_01)
117 : REAL(kind=dp) :: nelectrons_qs_cell1 = 0.0_dp
118 : !> diagonal (h_00) and off-diagonal (h_01) blocks of the contact Kohn-Sham matrix ([number_of_spins]).
119 : !> The matrix h_01 is of the shape [nao_cell0 x nao_cell1]
120 : TYPE(cp_fm_type), ALLOCATABLE, DIMENSION(:) :: h_00, h_01
121 : !> diagonal and off-diagonal blocks of the density matrix
122 : TYPE(cp_fm_type), ALLOCATABLE, DIMENSION(:) :: rho_00, rho_01
123 : !> diagonal and off-diagonal blocks of the overlap matrix
124 : TYPE(cp_fm_type), POINTER :: s_00 => null(), s_01 => null()
125 : END TYPE negf_env_contact_type
126 :
127 : ! **************************************************************************************************
128 : !> \brief NEGF environment.
129 : !> \author Sergey Chulkov
130 : ! **************************************************************************************************
131 : TYPE negf_env_type
132 : !> contact-specific NEGF environments
133 : TYPE(negf_env_contact_type), ALLOCATABLE, &
134 : DIMENSION(:) :: contacts
135 : !> Kohn-Sham matrix of the scattering region
136 : TYPE(cp_fm_type), ALLOCATABLE, DIMENSION(:) :: h_s
137 : !> Kohn-Sham matrix of the scattering region -- contact interface ([nspins, ncontacts])
138 : TYPE(cp_fm_type), ALLOCATABLE, DIMENSION(:, :) :: h_sc
139 : !> overlap matrix of the scattering region
140 : TYPE(cp_fm_type), POINTER :: s_s => null()
141 : !> an external Hartree potential in atomic basis set representation
142 : TYPE(cp_fm_type), POINTER :: v_hartree_s => null()
143 : !> overlap matrix of the scattering region -- contact interface for every contact ([ncontacts])
144 : TYPE(cp_fm_type), ALLOCATABLE, DIMENSION(:) :: s_sc
145 : !> structure needed for density mixing
146 : TYPE(mixing_storage_type), POINTER :: mixing_storage => NULL()
147 : !> density mixing method
148 : INTEGER :: mixing_method = -1
149 : !> number of electrons Sp(rho_s,s_s)
150 : REAL(kind=dp) :: nelectrons_ref = 0.0_dp
151 : !> number of electrons Sp(rho_s,s_s)
152 : REAL(kind=dp) :: nelectrons = 0.0_dp
153 : END TYPE negf_env_type
154 :
155 : ! **************************************************************************************************
156 : !> \brief Allocatable list of the type 'negf_atom_map_type'.
157 : !> \author Sergey Chulkov
158 : ! **************************************************************************************************
159 : TYPE negf_atom_map_contact_type
160 : TYPE(negf_atom_map_type), ALLOCATABLE, DIMENSION(:) :: atom_map
161 : END TYPE negf_atom_map_contact_type
162 :
163 : CONTAINS
164 :
165 : ! **************************************************************************************************
166 : !> \brief Create a new NEGF environment and compute the relevant Kohn-Sham matrices.
167 : !> \param negf_env NEGF environment to create
168 : !> \param sub_env NEGF parallel (sub)group environment
169 : !> \param negf_control NEGF control
170 : !> \param force_env the primary force environment
171 : !> \param negf_mixing_section pointer to a mixing section within the NEGF input section
172 : !> \param log_unit output unit number
173 : !> \par History
174 : !> * 01.2017 created [Sergey Chulkov]
175 : ! **************************************************************************************************
176 4 : SUBROUTINE negf_env_create(negf_env, sub_env, negf_control, force_env, negf_mixing_section, log_unit)
177 : TYPE(negf_env_type), INTENT(inout) :: negf_env
178 : TYPE(negf_subgroup_env_type), INTENT(in) :: sub_env
179 : TYPE(negf_control_type), POINTER :: negf_control
180 : TYPE(force_env_type), POINTER :: force_env
181 : TYPE(section_vals_type), POINTER :: negf_mixing_section
182 : INTEGER, INTENT(in) :: log_unit
183 :
184 : CHARACTER(len=*), PARAMETER :: routineN = 'negf_env_create'
185 :
186 : CHARACTER(len=default_string_length) :: contact_str, force_env_str, &
187 : n_force_env_str
188 : INTEGER :: handle, icontact, in_use, n_force_env, &
189 : ncontacts
190 : LOGICAL :: do_kpoints, is_dft_entire
191 : TYPE(cp_blacs_env_type), POINTER :: blacs_env
192 4 : TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: matrix_ks_kp, matrix_s_kp
193 : TYPE(dft_control_type), POINTER :: dft_control
194 4 : TYPE(force_env_p_type), DIMENSION(:), POINTER :: sub_force_env
195 : TYPE(mp_para_env_type), POINTER :: para_env
196 : TYPE(negf_atom_map_contact_type), ALLOCATABLE, &
197 4 : DIMENSION(:) :: map_contact
198 : TYPE(pw_r3d_rs_type), POINTER :: v_hartree_rspace
199 : TYPE(qs_environment_type), POINTER :: qs_env, qs_env_contact
200 : TYPE(qs_subsys_type), POINTER :: subsys, subsys_contact
201 : TYPE(section_vals_type), POINTER :: negf_section, root_section
202 :
203 4 : CALL timeset(routineN, handle)
204 :
205 : ! ensure we have Quickstep enabled for all force_env
206 4 : NULLIFY (sub_force_env)
207 : CALL force_env_get(force_env, in_use=in_use, qs_env=qs_env, root_section=root_section, &
208 4 : sub_force_env=sub_force_env)
209 :
210 4 : IF (ASSOCIATED(sub_force_env)) THEN
211 2 : n_force_env = SIZE(sub_force_env)
212 : ELSE
213 2 : n_force_env = 0
214 : END IF
215 :
216 4 : IF (in_use == use_qs_force) THEN
217 8 : DO icontact = 1, n_force_env
218 4 : CALL force_env_get(sub_force_env(icontact)%force_env, in_use=in_use)
219 8 : IF (in_use /= use_qs_force) EXIT
220 : END DO
221 : END IF
222 :
223 4 : IF (in_use /= use_qs_force) THEN
224 0 : CPABORT("Quickstep is required for NEGF run.")
225 : END IF
226 :
227 : ! check that all mentioned FORCE_EVAL sections are actually present
228 4 : ncontacts = SIZE(negf_control%contacts)
229 :
230 12 : DO icontact = 1, ncontacts
231 12 : IF (negf_control%contacts(icontact)%force_env_index > n_force_env) THEN
232 0 : WRITE (contact_str, '(I11)') icontact
233 0 : WRITE (force_env_str, '(I11)') negf_control%contacts(icontact)%force_env_index
234 0 : WRITE (n_force_env_str, '(I11)') n_force_env
235 :
236 : CALL cp_abort(__LOCATION__, &
237 : "Contact number "//TRIM(ADJUSTL(contact_str))//" is linked with the FORCE_EVAL section number "// &
238 : TRIM(ADJUSTL(force_env_str))//", however only "//TRIM(ADJUSTL(n_force_env_str))// &
239 : " FORCE_EVAL sections have been found. Note that FORCE_EVAL sections are enumerated from 0"// &
240 0 : " and that the primary (0-th) section must contain all the atoms.")
241 : END IF
242 : END DO
243 :
244 : ! create basic matrices and neighbour lists for the primary force_env,
245 : ! so we know how matrix elements are actually distributed across CPUs.
246 4 : CALL qs_energies_init(qs_env, calc_forces=.FALSE.)
247 : CALL get_qs_env(qs_env, blacs_env=blacs_env, do_kpoints=do_kpoints, &
248 : matrix_s_kp=matrix_s_kp, matrix_ks_kp=matrix_ks_kp, &
249 4 : para_env=para_env, subsys=subsys, v_hartree_rspace=v_hartree_rspace)
250 :
251 4 : negf_section => section_vals_get_subs_vals(root_section, "NEGF")
252 :
253 4 : IF (do_kpoints) THEN
254 0 : CPABORT("k-points are currently not supported for device FORCE_EVAL")
255 : END IF
256 :
257 : ! stage 1: map the atoms between the device force_env and all contact force_env-s
258 80 : ALLOCATE (negf_env%contacts(ncontacts))
259 20 : ALLOCATE (map_contact(ncontacts))
260 :
261 12 : DO icontact = 1, ncontacts
262 12 : IF (negf_control%contacts(icontact)%force_env_index > 0) THEN
263 4 : CALL force_env_get(sub_force_env(negf_control%contacts(icontact)%force_env_index)%force_env, qs_env=qs_env_contact)
264 4 : CALL get_qs_env(qs_env_contact, subsys=subsys_contact)
265 :
266 : CALL negf_env_contact_init_maps(contact_env=negf_env%contacts(icontact), &
267 : contact_control=negf_control%contacts(icontact), &
268 : atom_map=map_contact(icontact)%atom_map, &
269 : eps_geometry=negf_control%eps_geometry, &
270 : subsys_device=subsys, &
271 4 : subsys_contact=subsys_contact)
272 :
273 4 : IF (negf_env%contacts(icontact)%direction_axis == 0) THEN
274 0 : WRITE (contact_str, '(I11)') icontact
275 0 : WRITE (force_env_str, '(I11)') negf_control%contacts(icontact)%force_env_index
276 : CALL cp_abort(__LOCATION__, &
277 : "One lattice vector of the contact unit cell (FORCE_EVAL section "// &
278 : TRIM(ADJUSTL(force_env_str))//") must be parallel to the direction of the contact "// &
279 0 : TRIM(ADJUSTL(contact_str))//".")
280 : END IF
281 : END IF
282 : END DO
283 :
284 : ! stage 2: obtain relevant Kohn-Sham matrix blocks for each contact (separate bulk DFT calculation)
285 12 : DO icontact = 1, ncontacts
286 12 : IF (negf_control%contacts(icontact)%force_env_index > 0) THEN
287 4 : IF (negf_control%contacts(icontact)%read_write_HS) THEN
288 : CALL negf_env_contact_read_write_hs &
289 : (icontact, sub_force_env(negf_control%contacts(icontact)%force_env_index)%force_env, &
290 0 : para_env, negf_env, sub_env, negf_control, negf_section, log_unit, is_separate=.TRUE.)
291 : ELSE
292 4 : IF (log_unit > 0) &
293 2 : WRITE (log_unit, '(/,T2,A,T70,I11,/,A)') "NEGF| Construct the Kohn-Sham matrix for the contact", icontact, &
294 4 : " from the separate bulk DFT calculation"
295 4 : CALL force_env_get(sub_force_env(negf_control%contacts(icontact)%force_env_index)%force_env, qs_env=qs_env_contact)
296 4 : CALL qs_energies(qs_env_contact, consistent_energies=.FALSE., calc_forces=.FALSE.)
297 : CALL negf_env_contact_init_matrices(contact_env=negf_env%contacts(icontact), sub_env=sub_env, &
298 4 : qs_env_contact=qs_env_contact)
299 4 : IF (log_unit > 0) WRITE (log_unit, '(/,T2,79("-"))')
300 : END IF
301 : END IF
302 : END DO
303 :
304 : ! *** obtain relevant Kohn-Sham matrix blocks for each contact with no separate FORCE_ENV ***
305 4 : is_dft_entire = .FALSE.
306 12 : DO icontact = 1, ncontacts
307 12 : IF (negf_control%contacts(icontact)%force_env_index <= 0) THEN
308 4 : IF (negf_control%contacts(icontact)%read_write_HS) THEN
309 : CALL negf_env_contact_init_matrices_gamma(contact_env=negf_env%contacts(icontact), &
310 : contact_control=negf_control%contacts(icontact), &
311 : sub_env=sub_env, qs_env=qs_env, &
312 0 : eps_geometry=negf_control%eps_geometry)
313 : CALL negf_env_contact_read_write_hs(icontact, force_env, para_env, negf_env, sub_env, negf_control, negf_section, &
314 0 : log_unit, is_separate=.FALSE., is_dft_entire=is_dft_entire)
315 : ELSE
316 4 : IF (log_unit > 0) &
317 2 : WRITE (log_unit, '(/,T2,A,T70,I11,/,A)') "NEGF| Construct the Kohn-Sham matrix for the contact", icontact, &
318 4 : " from the entire system bulk DFT calculation"
319 4 : IF (.NOT. is_dft_entire) CALL qs_energies(qs_env, consistent_energies=.FALSE., calc_forces=.FALSE.)
320 4 : is_dft_entire = .TRUE.
321 : CALL negf_env_contact_init_matrices_gamma(contact_env=negf_env%contacts(icontact), &
322 : contact_control=negf_control%contacts(icontact), &
323 : sub_env=sub_env, qs_env=qs_env, &
324 4 : eps_geometry=negf_control%eps_geometry)
325 4 : IF (log_unit > 0) WRITE (log_unit, '(/,T2,79("-"))')
326 : END IF
327 : END IF
328 : END DO
329 :
330 : ! stage 3: obtain an initial KS-matrix for the scattering region
331 4 : IF (log_unit > 0) &
332 2 : WRITE (log_unit, '(/,T2,A,T70)') "NEGF| Construct the Kohn-Sham matrix for the scattering region"
333 4 : IF (negf_control%read_write_HS) THEN
334 : CALL negf_env_scatt_read_write_hs(force_env, para_env, negf_env, sub_env, negf_control, negf_section, log_unit, &
335 0 : is_dft_entire=is_dft_entire)
336 : ELSE
337 4 : IF (.NOT. is_dft_entire) THEN
338 2 : CALL qs_energies(qs_env, consistent_energies=.FALSE., calc_forces=.FALSE.)
339 2 : is_dft_entire = .TRUE.
340 : END IF
341 : ! extract device-related matrix blocks
342 4 : CALL negf_env_device_init_matrices(negf_env, negf_control, sub_env, qs_env)
343 : END IF
344 4 : IF (log_unit > 0) WRITE (log_unit, '(/,T2,79("-"))')
345 :
346 4 : negf_control%is_dft_entire = is_dft_entire
347 :
348 : ! electron density mixing;
349 : ! the input section below should be consistent with the subroutine create_negf_section()
350 4 : NULLIFY (negf_env%mixing_storage)
351 4 : CALL section_vals_val_get(negf_mixing_section, "METHOD", i_val=negf_env%mixing_method)
352 :
353 4 : CALL get_qs_env(qs_env, dft_control=dft_control)
354 16 : ALLOCATE (negf_env%mixing_storage)
355 : CALL mixing_storage_create(negf_env%mixing_storage, negf_mixing_section, &
356 4 : negf_env%mixing_method, dft_control%qs_control%cutoff)
357 :
358 4 : CALL timestop(handle)
359 16 : END SUBROUTINE negf_env_create
360 :
361 : ! **************************************************************************************************
362 : !> \brief Establish mapping between the primary and the contact force environments
363 : !> \param contact_env NEGF environment for the given contact (modified on exit)
364 : !> \param contact_control NEGF control
365 : !> \param atom_map atomic map
366 : !> \param eps_geometry accuracy in mapping atoms between different force environments
367 : !> \param subsys_device QuickStep subsystem of the device force environment
368 : !> \param subsys_contact QuickStep subsystem of the contact force environment
369 : !> \author Sergey Chulkov
370 : ! **************************************************************************************************
371 4 : SUBROUTINE negf_env_contact_init_maps(contact_env, contact_control, atom_map, &
372 : eps_geometry, subsys_device, subsys_contact)
373 : TYPE(negf_env_contact_type), INTENT(inout) :: contact_env
374 : TYPE(negf_control_contact_type), INTENT(in) :: contact_control
375 : TYPE(negf_atom_map_type), ALLOCATABLE, &
376 : DIMENSION(:), INTENT(inout) :: atom_map
377 : REAL(kind=dp), INTENT(in) :: eps_geometry
378 : TYPE(qs_subsys_type), POINTER :: subsys_device, subsys_contact
379 :
380 : CHARACTER(LEN=*), PARAMETER :: routineN = 'negf_env_contact_init_maps'
381 :
382 : INTEGER :: handle, natoms
383 :
384 4 : CALL timeset(routineN, handle)
385 :
386 : CALL contact_direction_vector(contact_env%origin, &
387 : contact_env%direction_vector, &
388 : contact_env%origin_bias, &
389 : contact_env%direction_vector_bias, &
390 : contact_control%atomlist_screening, &
391 : contact_control%atomlist_bulk, &
392 4 : subsys_device)
393 :
394 4 : contact_env%direction_axis = contact_direction_axis(contact_env%direction_vector, subsys_contact, eps_geometry)
395 :
396 4 : IF (contact_env%direction_axis /= 0) THEN
397 4 : natoms = SIZE(contact_control%atomlist_bulk)
398 56 : ALLOCATE (atom_map(natoms))
399 :
400 : ! map atom listed in 'contact_control%atomlist_bulk' to the corresponding atom/cell replica from the contact force_env
401 : CALL negf_map_atomic_indices(atom_map=atom_map, &
402 : atom_list=contact_control%atomlist_bulk, &
403 : subsys_device=subsys_device, &
404 : subsys_contact=subsys_contact, &
405 4 : eps_geometry=eps_geometry)
406 :
407 : ! list atoms from 'contact_control%atomlist_bulk' which belong to
408 : ! the primary unit cell of the bulk region for the given contact
409 : CALL list_atoms_in_bulk_primary_unit_cell(atomlist_cell0=contact_env%atomlist_cell0, &
410 : atom_map_cell0=contact_env%atom_map_cell0, &
411 : atomlist_bulk=contact_control%atomlist_bulk, &
412 : atom_map=atom_map, &
413 : origin=contact_env%origin, &
414 : direction_vector=contact_env%direction_vector, &
415 : direction_axis=contact_env%direction_axis, &
416 4 : subsys_device=subsys_device)
417 :
418 : ! secondary unit cell
419 : CALL list_atoms_in_bulk_secondary_unit_cell(atomlist_cell1=contact_env%atomlist_cell1, &
420 : atom_map_cell1=contact_env%atom_map_cell1, &
421 : atomlist_bulk=contact_control%atomlist_bulk, &
422 : atom_map=atom_map, &
423 : origin=contact_env%origin, &
424 : direction_vector=contact_env%direction_vector, &
425 : direction_axis=contact_env%direction_axis, &
426 4 : subsys_device=subsys_device)
427 : END IF
428 :
429 4 : CALL timestop(handle)
430 4 : END SUBROUTINE negf_env_contact_init_maps
431 :
432 : ! **************************************************************************************************
433 : !> \brief Reading and writing of the electrode Hamiltonian and overlap matrices from/to a file.
434 : !> \param icontact ...
435 : !> \param el_force_env ...
436 : !> \param para_env ...
437 : !> \param negf_env ...
438 : !> \param sub_env ...
439 : !> \param negf_control ...
440 : !> \param negf_section ...
441 : !> \param log_unit ...
442 : !> \param is_separate ...
443 : !> \param is_dft_entire ...
444 : !> \par History
445 : !> * 12.2025 created [Dmitry Ryndyk]
446 : ! **************************************************************************************************
447 0 : SUBROUTINE negf_env_contact_read_write_hs(icontact, el_force_env, para_env, negf_env, sub_env, negf_control, &
448 : negf_section, log_unit, is_separate, is_dft_entire)
449 : INTEGER :: icontact
450 : TYPE(force_env_type), POINTER :: el_force_env
451 : TYPE(mp_para_env_type), POINTER :: para_env
452 : TYPE(negf_env_type), INTENT(inout) :: negf_env
453 : TYPE(negf_subgroup_env_type), INTENT(in) :: sub_env
454 : TYPE(negf_control_type), POINTER :: negf_control
455 : TYPE(section_vals_type), POINTER :: negf_section
456 : INTEGER, INTENT(in) :: log_unit
457 : LOGICAL, INTENT(in) :: is_separate
458 : LOGICAL, INTENT(inout), OPTIONAL :: is_dft_entire
459 :
460 : CHARACTER(len=*), PARAMETER :: routineN = 'negf_env_contact_read_write_hs'
461 :
462 : CHARACTER(len=default_path_length) :: filename_h00_1, filename_h00_2, &
463 : filename_h01_1, filename_h01_2, &
464 : filename_s00, filename_s01
465 : INTEGER :: handle, ispin, ncol, nrow, nspins, &
466 : print_unit
467 : LOGICAL :: exist, exist_all
468 0 : REAL(KIND=dp), ALLOCATABLE, DIMENSION(:, :) :: target_m
469 : TYPE(cp_fm_struct_type), POINTER :: fm_struct
470 : TYPE(cp_logger_type), POINTER :: logger
471 : TYPE(dft_control_type), POINTER :: dft_control
472 : TYPE(qs_environment_type), POINTER :: qs_env_contact
473 : TYPE(qs_subsys_type), POINTER :: subsys
474 :
475 0 : CALL timeset(routineN, handle)
476 0 : logger => cp_get_default_logger()
477 :
478 0 : CALL force_env_get(el_force_env, qs_env=qs_env_contact)
479 0 : CALL get_qs_env(qs_env_contact, dft_control=dft_control, subsys=subsys)
480 0 : nspins = dft_control%nspins
481 :
482 0 : IF (log_unit > 0) WRITE (log_unit, '(/,T2,A,T70,I11)') &
483 0 : "NEGF| Construct the Kohn-Sham matrix for the contact", icontact
484 :
485 : ! Check that the files exist.
486 : ! ispin=0 is used to show nspins=1
487 0 : exist_all = .TRUE.
488 0 : IF (para_env%is_source()) THEN
489 0 : CALL negf_restart_file_name(filename_s00, exist, negf_section, logger, icontact, s00=.TRUE.)
490 0 : IF (.NOT. exist) THEN
491 : CALL cp_warn(__LOCATION__, &
492 : "User requested to read the overlap matrix from the file named: "// &
493 0 : TRIM(filename_s00)//". This file does not exist. The file will be created.")
494 0 : exist_all = .FALSE.
495 : END IF
496 0 : CALL negf_restart_file_name(filename_s01, exist, negf_section, logger, icontact, s01=.TRUE.)
497 0 : IF (.NOT. exist) THEN
498 : CALL cp_warn(__LOCATION__, &
499 : "User requested to read the overlap matrix from the file named: "// &
500 0 : TRIM(filename_s01)//". This file does not exist. The file will be created.")
501 0 : exist_all = .FALSE.
502 : END IF
503 0 : IF (nspins == 1) THEN
504 0 : CALL negf_restart_file_name(filename_h00_1, exist, negf_section, logger, icontact, ispin=0, h00=.TRUE.)
505 0 : IF (.NOT. exist) THEN
506 : CALL cp_warn(__LOCATION__, &
507 : "User requested to read the Hamiltonian matrix from the file named: "// &
508 0 : TRIM(filename_h00_1)//". This file does not exist. The file will be created.")
509 0 : exist_all = .FALSE.
510 : END IF
511 0 : CALL negf_restart_file_name(filename_h01_1, exist, negf_section, logger, icontact, ispin=0, h01=.TRUE.)
512 0 : IF (.NOT. exist) THEN
513 : CALL cp_warn(__LOCATION__, &
514 : "User requested to read the Hamiltonian matrix from the file named: "// &
515 0 : TRIM(filename_h01_1)//". This file does not exist. The file will be created.")
516 0 : exist_all = .FALSE.
517 : END IF
518 : END IF
519 0 : IF (nspins == 2) THEN
520 0 : CALL negf_restart_file_name(filename_h00_1, exist, negf_section, logger, icontact, ispin=1, h00=.TRUE.)
521 0 : IF (.NOT. exist) THEN
522 : CALL cp_warn(__LOCATION__, &
523 : "User requested to read the Hamiltonian matrix from the file named: "// &
524 0 : TRIM(filename_h00_1)//". This file does not exist. The file will be created.")
525 0 : exist_all = .FALSE.
526 : END IF
527 0 : CALL negf_restart_file_name(filename_h01_1, exist, negf_section, logger, icontact, ispin=1, h01=.TRUE.)
528 0 : IF (.NOT. exist) THEN
529 : CALL cp_warn(__LOCATION__, &
530 : "User requested to read tthe Hamiltonian matrix from the file named: "// &
531 0 : TRIM(filename_h01_1)//". This file does not exist. The file will be created.")
532 0 : exist_all = .FALSE.
533 : END IF
534 0 : CALL negf_restart_file_name(filename_h00_2, exist, negf_section, logger, icontact, ispin=2, h00=.TRUE.)
535 0 : IF (.NOT. exist) THEN
536 : CALL cp_warn(__LOCATION__, &
537 : "User requested to read the Hamiltonian matrix from the file named: "// &
538 0 : TRIM(filename_h00_2)//". This file does not exist. The file will be created.")
539 0 : exist_all = .FALSE.
540 : END IF
541 0 : CALL negf_restart_file_name(filename_h01_2, exist, negf_section, logger, icontact, ispin=2, h01=.TRUE.)
542 0 : IF (.NOT. exist) THEN
543 : CALL cp_warn(__LOCATION__, &
544 : "User requested to read the Hamiltonian matrix from the file named: "// &
545 0 : TRIM(filename_h01_2)//". This file does not exist. The file will be created.")
546 0 : exist_all = .FALSE.
547 : END IF
548 : END IF
549 : END IF
550 0 : CALL para_env%bcast(exist_all)
551 :
552 0 : IF (exist_all) THEN
553 :
554 0 : negf_control%contacts(icontact)%is_restart = .TRUE.
555 0 : IF (log_unit > 0) THEN
556 0 : WRITE (log_unit, '(/,T2,A)') "User requested to read the Hamiltonian and overlap matrices from files."
557 0 : WRITE (log_unit, '(T2,A)') "All restart files exist."
558 : END IF
559 :
560 : ! ++ create matrices: s_00, s_01, h_00, h_01
561 0 : IF (para_env%is_source()) THEN
562 : CALL open_file(file_name=filename_s00, file_status="OLD", &
563 : file_form="FORMATTED", file_action="READ", &
564 0 : file_position="REWIND", unit_number=print_unit)
565 0 : READ (print_unit, *) nrow, ncol
566 0 : CALL close_file(print_unit)
567 : END IF
568 0 : CALL para_env%bcast(nrow)
569 0 : CALL para_env%bcast(ncol)
570 0 : NULLIFY (fm_struct)
571 0 : CALL cp_fm_struct_create(fm_struct, nrow_global=nrow, ncol_global=ncol, context=sub_env%blacs_env)
572 0 : ALLOCATE (negf_env%contacts(icontact)%s_00, negf_env%contacts(icontact)%s_01)
573 0 : CALL cp_fm_create(negf_env%contacts(icontact)%s_00, fm_struct)
574 0 : CALL cp_fm_create(negf_env%contacts(icontact)%s_01, fm_struct)
575 0 : ALLOCATE (negf_env%contacts(icontact)%h_00(nspins), negf_env%contacts(icontact)%h_01(nspins))
576 0 : DO ispin = 1, nspins
577 0 : CALL cp_fm_create(negf_env%contacts(icontact)%h_00(ispin), fm_struct)
578 0 : CALL cp_fm_create(negf_env%contacts(icontact)%h_01(ispin), fm_struct)
579 : END DO
580 0 : CALL cp_fm_struct_release(fm_struct)
581 :
582 0 : ALLOCATE (target_m(nrow, ncol))
583 0 : IF (para_env%is_source()) CALL negf_read_matrix_from_file(filename_s00, target_m)
584 0 : CALL para_env%bcast(target_m)
585 0 : CALL cp_fm_set_submatrix(negf_env%contacts(icontact)%s_00, target_m)
586 0 : IF (log_unit > 0) WRITE (log_unit, '(T2,A)') "S_00 is read from "//TRIM(filename_s00)
587 0 : IF (para_env%is_source()) CALL negf_read_matrix_from_file(filename_s01, target_m)
588 0 : CALL para_env%bcast(target_m)
589 0 : CALL cp_fm_set_submatrix(negf_env%contacts(icontact)%s_01, target_m)
590 0 : IF (log_unit > 0) WRITE (log_unit, '(T2,A)') "S_01 is read from "//TRIM(filename_s01)
591 0 : IF (nspins == 1) THEN
592 0 : IF (para_env%is_source()) CALL negf_read_matrix_from_file(filename_h00_1, target_m)
593 0 : CALL para_env%bcast(target_m)
594 0 : CALL cp_fm_set_submatrix(negf_env%contacts(icontact)%h_00(1), target_m)
595 0 : IF (log_unit > 0) WRITE (log_unit, '(T2,A)') "H_00 is read from "//TRIM(filename_h00_1)
596 0 : IF (para_env%is_source()) CALL negf_read_matrix_from_file(filename_h01_1, target_m)
597 0 : CALL para_env%bcast(target_m)
598 0 : CALL cp_fm_set_submatrix(negf_env%contacts(icontact)%h_01(1), target_m)
599 0 : IF (log_unit > 0) WRITE (log_unit, '(T2,A)') "H_01 is read from "//TRIM(filename_H01_1)
600 : END IF
601 0 : IF (nspins == 2) THEN
602 0 : IF (para_env%is_source()) CALL negf_read_matrix_from_file(filename_h00_1, target_m)
603 0 : CALL para_env%bcast(target_m)
604 0 : CALL cp_fm_set_submatrix(negf_env%contacts(icontact)%h_00(1), target_m)
605 0 : IF (log_unit > 0) WRITE (log_unit, '(T2,A)') "H_00 is read from "//TRIM(filename_h00_1)//" for spin 1"
606 0 : IF (para_env%is_source()) CALL negf_read_matrix_from_file(filename_h01_1, target_m)
607 0 : CALL para_env%bcast(target_m)
608 0 : CALL cp_fm_set_submatrix(negf_env%contacts(icontact)%h_01(1), target_m)
609 0 : IF (log_unit > 0) WRITE (log_unit, '(T2,A)') "H_01 is read from "//TRIM(filename_H01_1)//" for spin 1"
610 0 : IF (para_env%is_source()) CALL negf_read_matrix_from_file(filename_h00_2, target_m)
611 0 : CALL para_env%bcast(target_m)
612 0 : CALL cp_fm_set_submatrix(negf_env%contacts(icontact)%h_00(2), target_m)
613 0 : IF (log_unit > 0) WRITE (log_unit, '(T2,A)') "H_00 is read from "//TRIM(filename_h00_2)//" for spin 2"
614 0 : IF (para_env%is_source()) CALL negf_read_matrix_from_file(filename_h01_2, target_m)
615 0 : CALL para_env%bcast(target_m)
616 0 : CALL cp_fm_set_submatrix(negf_env%contacts(icontact)%h_01(2), target_m)
617 0 : IF (log_unit > 0) WRITE (log_unit, '(T2,A)') "H_01 is read from "//TRIM(filename_H01_2)//" for spin 2"
618 : END IF
619 0 : DEALLOCATE (target_m)
620 :
621 : ELSE
622 :
623 0 : IF (log_unit > 0) WRITE (log_unit, '(T2,A)') &
624 0 : "Some restart files do not exist. ALL restart files will be recalculated!"
625 :
626 0 : IF (is_separate) THEN
627 0 : IF (log_unit > 0) WRITE (log_unit, '(/,T2,A,T70,I11,/,A)') &
628 0 : "Construct the Kohn-Sham matrix from from the separate bulk DFT calculation"
629 0 : CALL qs_energies(qs_env_contact, consistent_energies=.FALSE., calc_forces=.FALSE.)
630 : CALL negf_env_contact_init_matrices(contact_env=negf_env%contacts(icontact), sub_env=sub_env, &
631 0 : qs_env_contact=qs_env_contact)
632 : ELSE
633 0 : IF (log_unit > 0) WRITE (log_unit, '(/,T2,A,T70,I11,/,A)') &
634 0 : "Construct the Kohn-Sham matrix from the entire system bulk DFT calculation"
635 0 : negf_control%contacts(icontact)%read_write_HS = .FALSE.
636 0 : IF (.NOT. is_dft_entire) CALL qs_energies(qs_env_contact, consistent_energies=.FALSE., calc_forces=.FALSE.)
637 : CALL negf_env_contact_init_matrices_gamma(contact_env=negf_env%contacts(icontact), &
638 : contact_control=negf_control%contacts(icontact), &
639 : sub_env=sub_env, qs_env=qs_env_contact, &
640 0 : eps_geometry=negf_control%eps_geometry)
641 0 : negf_control%contacts(icontact)%read_write_HS = .TRUE.
642 0 : is_dft_entire = .TRUE.
643 : END IF
644 :
645 0 : CALL cp_fm_get_info(negf_env%contacts(icontact)%s_00, nrow_global=nrow)
646 0 : ALLOCATE (target_m(nrow, nrow))
647 0 : CALL cp_fm_get_submatrix(negf_env%contacts(icontact)%s_00, target_m)
648 0 : IF (para_env%is_source()) CALL negf_print_matrix_to_file(filename_s00, target_m)
649 0 : IF (log_unit > 0) WRITE (log_unit, '(/,T2,A)') "S_00 is saved to "//TRIM(filename_s00)
650 0 : CALL cp_fm_get_submatrix(negf_env%contacts(icontact)%s_01, target_m)
651 0 : IF (para_env%is_source()) CALL negf_print_matrix_to_file(filename_s01, target_m)
652 0 : IF (log_unit > 0) WRITE (log_unit, '(T2,A)') "S_01 is saved to "//TRIM(filename_s01)
653 0 : IF (nspins == 1) THEN
654 0 : CALL cp_fm_get_submatrix(negf_env%contacts(icontact)%h_00(1), target_m)
655 0 : IF (para_env%is_source()) CALL negf_print_matrix_to_file(filename_h00_1, target_m)
656 0 : IF (log_unit > 0) WRITE (log_unit, '(T2,A)') "H_00 is saved to "//TRIM(filename_h00_1)
657 0 : CALL cp_fm_get_submatrix(negf_env%contacts(icontact)%h_01(1), target_m)
658 0 : IF (para_env%is_source()) CALL negf_print_matrix_to_file(filename_h01_1, target_m)
659 0 : IF (log_unit > 0) WRITE (log_unit, '(T2,A)') "H_01 is saved to "//TRIM(filename_h01_1)
660 : END IF
661 0 : IF (nspins == 2) THEN
662 0 : CALL cp_fm_get_submatrix(negf_env%contacts(icontact)%h_00(1), target_m)
663 0 : IF (para_env%is_source()) CALL negf_print_matrix_to_file(filename_h00_1, target_m)
664 0 : IF (log_unit > 0) WRITE (log_unit, '(T2,A)') "H_00 is saved to "//TRIM(filename_h00_1)//" for spin 1"
665 0 : CALL cp_fm_get_submatrix(negf_env%contacts(icontact)%h_01(1), target_m)
666 0 : IF (para_env%is_source()) CALL negf_print_matrix_to_file(filename_h01_1, target_m)
667 0 : IF (log_unit > 0) WRITE (log_unit, '(T2,A)') "H_01 is saved to "//TRIM(filename_h01_1)//" for spin 1"
668 0 : CALL cp_fm_get_submatrix(negf_env%contacts(icontact)%h_00(2), target_m)
669 0 : IF (para_env%is_source()) CALL negf_print_matrix_to_file(filename_h00_2, target_m)
670 0 : IF (log_unit > 0) WRITE (log_unit, '(T2,A)') "H_00 is saved to "//TRIM(filename_h00_2)//" for spin 2"
671 0 : CALL cp_fm_get_submatrix(negf_env%contacts(icontact)%h_01(2), target_m)
672 0 : IF (para_env%is_source()) CALL negf_print_matrix_to_file(filename_h01_2, target_m)
673 0 : IF (log_unit > 0) WRITE (log_unit, '(T2,A)') "H_01 is saved to "//TRIM(filename_h01_2)//" for spin 2"
674 : END IF
675 0 : DEALLOCATE (target_m)
676 :
677 0 : negf_control%write_common_restart_file = .TRUE.
678 :
679 : END IF
680 :
681 0 : IF (log_unit > 0) WRITE (log_unit, '(/,T2,79("-"))')
682 :
683 0 : CALL timestop(handle)
684 0 : END SUBROUTINE negf_env_contact_read_write_hs
685 :
686 : ! **************************************************************************************************
687 : !> \brief Extract relevant matrix blocks for the given contact.
688 : !> \param contact_env NEGF environment for the contact (modified on exit)
689 : !> \param sub_env NEGF parallel (sub)group environment
690 : !> \param qs_env_contact QuickStep environment for the contact force environment
691 : !> \par History
692 : !> * 10.2017 created [Sergey Chulkov]
693 : !> * 10.2025 The subroutine is essentially modified. New functionality of negf_copy_contact_matrix.
694 : !> [Dmitry Ryndyk]
695 : ! **************************************************************************************************
696 4 : SUBROUTINE negf_env_contact_init_matrices(contact_env, sub_env, qs_env_contact)
697 : TYPE(negf_env_contact_type), INTENT(inout) :: contact_env
698 : TYPE(negf_subgroup_env_type), INTENT(in) :: sub_env
699 : TYPE(qs_environment_type), POINTER :: qs_env_contact
700 :
701 : CHARACTER(LEN=*), PARAMETER :: routineN = 'negf_env_contact_init_matrices'
702 :
703 : INTEGER :: handle, iatom, ispin, nao, natoms, &
704 : nimages, nspins
705 4 : INTEGER, ALLOCATABLE, DIMENSION(:) :: atom_list0, atom_list1
706 4 : INTEGER, ALLOCATABLE, DIMENSION(:, :) :: index_to_cell
707 4 : INTEGER, DIMENSION(:, :, :), POINTER :: cell_to_index
708 : LOGICAL :: do_kpoints
709 : TYPE(cp_fm_struct_type), POINTER :: fm_struct
710 4 : TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matkp
711 4 : TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: matrix_ks_kp, matrix_s_kp, rho_ao_kp
712 : TYPE(dft_control_type), POINTER :: dft_control
713 : TYPE(kpoint_type), POINTER :: kpoints
714 : TYPE(mp_para_env_type), POINTER :: para_env
715 : TYPE(qs_rho_type), POINTER :: rho_struct
716 : TYPE(qs_subsys_type), POINTER :: subsys
717 :
718 4 : CALL timeset(routineN, handle)
719 :
720 : CALL get_qs_env(qs_env_contact, &
721 : dft_control=dft_control, &
722 : do_kpoints=do_kpoints, &
723 : kpoints=kpoints, &
724 : matrix_ks_kp=matrix_ks_kp, &
725 : matrix_s_kp=matrix_s_kp, &
726 : para_env=para_env, &
727 : rho=rho_struct, &
728 4 : subsys=subsys)
729 4 : CALL qs_rho_get(rho_struct, rho_ao_kp=rho_ao_kp)
730 :
731 4 : CALL negf_homo_energy_estimate(contact_env%homo_energy, qs_env_contact)
732 :
733 4 : natoms = SIZE(contact_env%atomlist_cell0)
734 12 : ALLOCATE (atom_list0(natoms))
735 20 : DO iatom = 1, natoms
736 16 : atom_list0(iatom) = contact_env%atom_map_cell0(iatom)%iatom
737 :
738 : ! with no k-points there is one-to-one correspondence between the primary unit cell
739 : ! of the contact force_env and the first contact unit cell of the device force_env
740 68 : IF (SUM(ABS(contact_env%atom_map_cell0(iatom)%cell(:))) > 0) THEN
741 0 : CPABORT("NEGF K-points are not currently supported")
742 : END IF
743 : END DO
744 :
745 4 : CPASSERT(SIZE(contact_env%atomlist_cell1) == natoms)
746 8 : ALLOCATE (atom_list1(natoms))
747 20 : DO iatom = 1, natoms
748 20 : atom_list1(iatom) = contact_env%atom_map_cell1(iatom)%iatom
749 : END DO
750 :
751 4 : nspins = dft_control%nspins
752 4 : nimages = dft_control%nimages
753 :
754 4 : IF (do_kpoints) THEN
755 4 : CALL get_kpoint_info(kpoints, cell_to_index=cell_to_index)
756 : ELSE
757 0 : ALLOCATE (cell_to_index(0:0, 0:0, 0:0))
758 0 : cell_to_index(0, 0, 0) = 1
759 : END IF
760 :
761 12 : ALLOCATE (index_to_cell(3, nimages))
762 4 : CALL invert_cell_to_index(cell_to_index, nimages, index_to_cell)
763 4 : IF (.NOT. do_kpoints) DEALLOCATE (cell_to_index)
764 :
765 4 : NULLIFY (fm_struct)
766 4 : nao = number_of_atomic_orbitals(subsys, atom_list0)
767 4 : CALL cp_fm_struct_create(fm_struct, nrow_global=nao, ncol_global=nao, context=sub_env%blacs_env)
768 :
769 : ! ++ create matrices: s_00, s_01
770 4 : ALLOCATE (contact_env%s_00, contact_env%s_01)
771 4 : CALL cp_fm_create(contact_env%s_00, fm_struct)
772 4 : CALL cp_fm_create(contact_env%s_01, fm_struct)
773 :
774 : ! ++ create matrices: h_00, h_01, rho_00, rho_01
775 24 : ALLOCATE (contact_env%h_00(nspins), contact_env%h_01(nspins))
776 20 : ALLOCATE (contact_env%rho_00(nspins), contact_env%rho_01(nspins))
777 8 : DO ispin = 1, nspins
778 4 : CALL cp_fm_create(contact_env%h_00(ispin), fm_struct)
779 4 : CALL cp_fm_create(contact_env%h_01(ispin), fm_struct)
780 4 : CALL cp_fm_create(contact_env%rho_00(ispin), fm_struct)
781 8 : CALL cp_fm_create(contact_env%rho_01(ispin), fm_struct)
782 : END DO
783 :
784 4 : CALL cp_fm_struct_release(fm_struct)
785 :
786 : ! extract matrices: s_00, s_01
787 4 : matkp => matrix_s_kp(1, :)
788 : CALL negf_copy_contact_matrix(fm_cell0=contact_env%s_00, &
789 : fm_cell1=contact_env%s_01, &
790 : direction_axis=contact_env%direction_axis, &
791 : matrix_kp=matkp, &
792 : atom_list0=atom_list0, atom_list1=atom_list1, &
793 : subsys=subsys, mpi_comm_global=para_env, &
794 4 : kpoints=kpoints)
795 :
796 : ! extract matrices: h_00, h_01, rho_00, rho_01
797 8 : DO ispin = 1, nspins
798 4 : matkp => matrix_ks_kp(ispin, :)
799 : CALL negf_copy_contact_matrix(fm_cell0=contact_env%h_00(ispin), &
800 : fm_cell1=contact_env%h_01(ispin), &
801 : direction_axis=contact_env%direction_axis, &
802 : matrix_kp=matkp, &
803 : atom_list0=atom_list0, atom_list1=atom_list1, &
804 : subsys=subsys, mpi_comm_global=para_env, &
805 4 : kpoints=kpoints)
806 :
807 4 : matkp => rho_ao_kp(ispin, :)
808 : CALL negf_copy_contact_matrix(fm_cell0=contact_env%rho_00(ispin), &
809 : fm_cell1=contact_env%rho_01(ispin), &
810 : direction_axis=contact_env%direction_axis, &
811 : matrix_kp=matkp, &
812 : atom_list0=atom_list0, atom_list1=atom_list1, &
813 : subsys=subsys, mpi_comm_global=para_env, &
814 8 : kpoints=kpoints)
815 : END DO
816 :
817 4 : DEALLOCATE (atom_list0, atom_list1)
818 :
819 4 : CALL timestop(handle)
820 8 : END SUBROUTINE negf_env_contact_init_matrices
821 :
822 : ! **************************************************************************************************
823 : !> \brief Extract relevant matrix blocks for the given contact using the device's force environment.
824 : !> \param contact_env NEGF environment for the contact (modified on exit)
825 : !> \param contact_control NEGF control for the contact
826 : !> \param sub_env NEGF parallel (sub)group environment
827 : !> \param qs_env QuickStep environment for the device force environment
828 : !> \param eps_geometry accuracy in Cartesian coordinates
829 : !> \author Sergey Chulkov
830 : ! **************************************************************************************************
831 4 : SUBROUTINE negf_env_contact_init_matrices_gamma(contact_env, contact_control, sub_env, qs_env, eps_geometry)
832 : TYPE(negf_env_contact_type), INTENT(inout) :: contact_env
833 : TYPE(negf_control_contact_type), INTENT(in) :: contact_control
834 : TYPE(negf_subgroup_env_type), INTENT(in) :: sub_env
835 : TYPE(qs_environment_type), POINTER :: qs_env
836 : REAL(kind=dp), INTENT(in) :: eps_geometry
837 :
838 : CHARACTER(LEN=*), PARAMETER :: routineN = 'negf_env_contact_init_matrices_gamma'
839 :
840 : INTEGER :: handle, iatom, icell, ispin, nao_c, &
841 : nspins
842 : LOGICAL :: do_kpoints
843 : REAL(kind=dp), DIMENSION(2) :: r2_origin_cell
844 : REAL(kind=dp), DIMENSION(3) :: direction_vector, origin
845 : TYPE(cp_fm_struct_type), POINTER :: fm_struct
846 4 : TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: matrix_ks_kp, matrix_s_kp, rho_ao_kp
847 : TYPE(dft_control_type), POINTER :: dft_control
848 : TYPE(mp_para_env_type), POINTER :: para_env
849 4 : TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
850 : TYPE(qs_rho_type), POINTER :: rho_struct
851 : TYPE(qs_subsys_type), POINTER :: subsys
852 :
853 4 : CALL timeset(routineN, handle)
854 :
855 : CALL get_qs_env(qs_env, &
856 : dft_control=dft_control, &
857 : do_kpoints=do_kpoints, &
858 : matrix_ks_kp=matrix_ks_kp, &
859 : matrix_s_kp=matrix_s_kp, &
860 : para_env=para_env, &
861 : rho=rho_struct, &
862 4 : subsys=subsys)
863 4 : CALL qs_rho_get(rho_struct, rho_ao_kp=rho_ao_kp)
864 :
865 4 : IF (do_kpoints) THEN
866 : CALL cp_abort(__LOCATION__, &
867 0 : "K-points in device region have not been implemented yet.")
868 : END IF
869 :
870 4 : nspins = dft_control%nspins
871 :
872 4 : nao_c = number_of_atomic_orbitals(subsys, contact_control%atomlist_cell(1)%vector)
873 4 : IF (number_of_atomic_orbitals(subsys, contact_control%atomlist_cell(2)%vector) /= nao_c) THEN
874 : CALL cp_abort(__LOCATION__, &
875 : "Primary and secondary bulk contact cells should be identical "// &
876 : "in terms of the number of atoms of each kind, and their basis sets. "// &
877 0 : "No single atom, however, can be shared between these two cells.")
878 : END IF
879 :
880 4 : contact_env%homo_energy = 0.0_dp
881 :
882 : CALL contact_direction_vector(contact_env%origin, &
883 : contact_env%direction_vector, &
884 : contact_env%origin_bias, &
885 : contact_env%direction_vector_bias, &
886 : contact_control%atomlist_screening, &
887 : contact_control%atomlist_bulk, &
888 4 : subsys)
889 :
890 4 : contact_env%direction_axis = contact_direction_axis(contact_env%direction_vector, subsys, eps_geometry)
891 :
892 : ! choose the primary and secondary contact unit cells
893 4 : CALL qs_subsys_get(subsys, particle_set=particle_set)
894 :
895 16 : origin = particle_set(contact_control%atomlist_screening(1))%r
896 16 : DO iatom = 2, SIZE(contact_control%atomlist_screening)
897 52 : origin = origin + particle_set(contact_control%atomlist_screening(iatom))%r
898 : END DO
899 16 : origin = origin/REAL(SIZE(contact_control%atomlist_screening), kind=dp)
900 :
901 12 : DO icell = 1, 2
902 32 : direction_vector = particle_set(contact_control%atomlist_cell(icell)%vector(1))%r
903 32 : DO iatom = 2, SIZE(contact_control%atomlist_cell(icell)%vector)
904 104 : direction_vector = direction_vector + particle_set(contact_control%atomlist_cell(icell)%vector(iatom))%r
905 : END DO
906 32 : direction_vector = direction_vector/REAL(SIZE(contact_control%atomlist_cell(icell)%vector), kind=dp)
907 32 : direction_vector = direction_vector - origin
908 36 : r2_origin_cell(icell) = DOT_PRODUCT(direction_vector, direction_vector)
909 : END DO
910 :
911 4 : IF (ABS(r2_origin_cell(1) - r2_origin_cell(2)) < (eps_geometry*eps_geometry)) THEN
912 : ! primary and secondary bulk unit cells should not overlap;
913 : ! currently we check that they are different by at least one atom that is, indeed, not sufficient.
914 : CALL cp_abort(__LOCATION__, &
915 0 : "Primary and secondary bulk contact cells should not overlap ")
916 4 : ELSE IF (r2_origin_cell(1) < r2_origin_cell(2)) THEN
917 2 : IF (.NOT. ALLOCATED(contact_env%atomlist_cell0)) &
918 6 : ALLOCATE (contact_env%atomlist_cell0(SIZE(contact_control%atomlist_cell(1)%vector)))
919 10 : contact_env%atomlist_cell0(:) = contact_control%atomlist_cell(1)%vector(:)
920 2 : IF (.NOT. ALLOCATED(contact_env%atomlist_cell1)) &
921 6 : ALLOCATE (contact_env%atomlist_cell1(SIZE(contact_control%atomlist_cell(2)%vector)))
922 10 : contact_env%atomlist_cell1(:) = contact_control%atomlist_cell(2)%vector(:)
923 : ELSE
924 2 : IF (.NOT. ALLOCATED(contact_env%atomlist_cell0)) &
925 6 : ALLOCATE (contact_env%atomlist_cell0(SIZE(contact_control%atomlist_cell(2)%vector)))
926 10 : contact_env%atomlist_cell0(:) = contact_control%atomlist_cell(2)%vector(:)
927 2 : IF (.NOT. ALLOCATED(contact_env%atomlist_cell1)) &
928 6 : ALLOCATE (contact_env%atomlist_cell1(SIZE(contact_control%atomlist_cell(1)%vector)))
929 10 : contact_env%atomlist_cell1(:) = contact_control%atomlist_cell(1)%vector(:)
930 : END IF
931 4 : IF (.NOT. contact_control%read_write_HS) THEN
932 4 : NULLIFY (fm_struct)
933 4 : CALL cp_fm_struct_create(fm_struct, nrow_global=nao_c, ncol_global=nao_c, context=sub_env%blacs_env)
934 28 : ALLOCATE (contact_env%h_00(nspins), contact_env%h_01(nspins))
935 28 : ALLOCATE (contact_env%rho_00(nspins), contact_env%rho_01(nspins))
936 8 : DO ispin = 1, nspins
937 4 : CALL cp_fm_create(contact_env%h_00(ispin), fm_struct)
938 4 : CALL cp_fm_create(contact_env%h_01(ispin), fm_struct)
939 4 : CALL cp_fm_create(contact_env%rho_00(ispin), fm_struct)
940 8 : CALL cp_fm_create(contact_env%rho_01(ispin), fm_struct)
941 : END DO
942 4 : ALLOCATE (contact_env%s_00, contact_env%s_01)
943 4 : CALL cp_fm_create(contact_env%s_00, fm_struct)
944 4 : CALL cp_fm_create(contact_env%s_01, fm_struct)
945 4 : CALL cp_fm_struct_release(fm_struct)
946 :
947 8 : DO ispin = 1, nspins
948 : CALL negf_copy_sym_dbcsr_to_fm_submat(matrix=matrix_ks_kp(ispin, 1)%matrix, &
949 : fm=contact_env%h_00(ispin), &
950 : atomlist_row=contact_env%atomlist_cell0, &
951 : atomlist_col=contact_env%atomlist_cell0, &
952 : subsys=subsys, mpi_comm_global=para_env, &
953 4 : do_upper_diag=.TRUE., do_lower=.TRUE.)
954 : CALL negf_copy_sym_dbcsr_to_fm_submat(matrix=matrix_ks_kp(ispin, 1)%matrix, &
955 : fm=contact_env%h_01(ispin), &
956 : atomlist_row=contact_env%atomlist_cell0, &
957 : atomlist_col=contact_env%atomlist_cell1, &
958 : subsys=subsys, mpi_comm_global=para_env, &
959 4 : do_upper_diag=.TRUE., do_lower=.TRUE.)
960 :
961 : CALL negf_copy_sym_dbcsr_to_fm_submat(matrix=rho_ao_kp(ispin, 1)%matrix, &
962 : fm=contact_env%rho_00(ispin), &
963 : atomlist_row=contact_env%atomlist_cell0, &
964 : atomlist_col=contact_env%atomlist_cell0, &
965 : subsys=subsys, mpi_comm_global=para_env, &
966 4 : do_upper_diag=.TRUE., do_lower=.TRUE.)
967 : CALL negf_copy_sym_dbcsr_to_fm_submat(matrix=rho_ao_kp(ispin, 1)%matrix, &
968 : fm=contact_env%rho_01(ispin), &
969 : atomlist_row=contact_env%atomlist_cell0, &
970 : atomlist_col=contact_env%atomlist_cell1, &
971 : subsys=subsys, mpi_comm_global=para_env, &
972 8 : do_upper_diag=.TRUE., do_lower=.TRUE.)
973 : END DO
974 :
975 : CALL negf_copy_sym_dbcsr_to_fm_submat(matrix=matrix_s_kp(1, 1)%matrix, &
976 : fm=contact_env%s_00, &
977 : atomlist_row=contact_env%atomlist_cell0, &
978 : atomlist_col=contact_env%atomlist_cell0, &
979 : subsys=subsys, mpi_comm_global=para_env, &
980 4 : do_upper_diag=.TRUE., do_lower=.TRUE.)
981 : CALL negf_copy_sym_dbcsr_to_fm_submat(matrix=matrix_s_kp(1, 1)%matrix, &
982 : fm=contact_env%s_01, &
983 : atomlist_row=contact_env%atomlist_cell0, &
984 : atomlist_col=contact_env%atomlist_cell1, &
985 : subsys=subsys, mpi_comm_global=para_env, &
986 4 : do_upper_diag=.TRUE., do_lower=.TRUE.)
987 : END IF
988 4 : CALL timestop(handle)
989 4 : END SUBROUTINE negf_env_contact_init_matrices_gamma
990 :
991 : ! **************************************************************************************************
992 : !> \brief Reading and writing of the electrode Hamiltonian and overlap matrices from/to a file.
993 : !> \param force_env ...
994 : !> \param para_env ...
995 : !> \param negf_env ...
996 : !> \param sub_env ...
997 : !> \param negf_control ...
998 : !> \param negf_section ...
999 : !> \param log_unit ...
1000 : !> \param is_dft_entire ...
1001 : !> \par History
1002 : !> * 01.2026 created [Dmitry Ryndyk]
1003 : ! **************************************************************************************************
1004 0 : SUBROUTINE negf_env_scatt_read_write_hs(force_env, para_env, negf_env, sub_env, negf_control, negf_section, &
1005 : log_unit, is_dft_entire)
1006 : TYPE(force_env_type), POINTER :: force_env
1007 : TYPE(mp_para_env_type), POINTER :: para_env
1008 : TYPE(negf_env_type), INTENT(inout) :: negf_env
1009 : TYPE(negf_subgroup_env_type), INTENT(in) :: sub_env
1010 : TYPE(negf_control_type), POINTER :: negf_control
1011 : TYPE(section_vals_type), POINTER :: negf_section
1012 : INTEGER, INTENT(in) :: log_unit
1013 : LOGICAL, INTENT(inout), OPTIONAL :: is_dft_entire
1014 :
1015 : CHARACTER(len=*), PARAMETER :: routineN = 'negf_env_scatt_read_write_hs'
1016 :
1017 : CHARACTER(len=default_path_length) :: filename_h_1, filename_h_2, filename_s
1018 : CHARACTER(len=default_path_length), ALLOCATABLE, &
1019 0 : DIMENSION(:) :: filename_hc_1, filename_hc_2, filename_sc
1020 : INTEGER :: handle, icontact, ispin, ncol_s, &
1021 : ncol_sc, ncontacts, nrow_s, nrow_sc, &
1022 : nspins, print_unit
1023 : LOGICAL :: exist, exist_all
1024 0 : REAL(KIND=dp), ALLOCATABLE, DIMENSION(:, :) :: target_m
1025 : TYPE(cp_fm_struct_type), POINTER :: fm_struct
1026 : TYPE(cp_logger_type), POINTER :: logger
1027 : TYPE(dft_control_type), POINTER :: dft_control
1028 : TYPE(qs_environment_type), POINTER :: qs_env
1029 : TYPE(qs_subsys_type), POINTER :: subsys
1030 :
1031 0 : CALL timeset(routineN, handle)
1032 0 : logger => cp_get_default_logger()
1033 :
1034 0 : CALL force_env_get(force_env, qs_env=qs_env)
1035 0 : CALL get_qs_env(qs_env, dft_control=dft_control, subsys=subsys)
1036 0 : ncontacts = SIZE(negf_control%contacts)
1037 0 : nspins = dft_control%nspins
1038 0 : ALLOCATE (filename_sc(ncontacts), filename_hc_1(ncontacts), filename_hc_2(ncontacts))
1039 :
1040 : ! Check that the files exist.
1041 : ! ispin=0 is used to show nspins=1
1042 0 : exist_all = .TRUE.
1043 0 : IF (para_env%is_source()) THEN
1044 0 : CALL negf_restart_file_name(filename_s, exist, negf_section, logger, s=.TRUE.)
1045 0 : IF (.NOT. exist) THEN
1046 : CALL cp_warn(__LOCATION__, &
1047 : "User requested to read the overlap matrix from the file named: "// &
1048 0 : TRIM(filename_s)//". This file does not exist. The file will be created.")
1049 0 : exist_all = .FALSE.
1050 : END IF
1051 0 : IF (nspins == 1) THEN
1052 0 : CALL negf_restart_file_name(filename_h_1, exist, negf_section, logger, ispin=0, h=.TRUE.)
1053 0 : IF (.NOT. exist) THEN
1054 : CALL cp_warn(__LOCATION__, &
1055 : "User requested to read the Hamiltonian matrix from the file named: "// &
1056 0 : TRIM(filename_h_1)//". This file does not exist. The file will be created.")
1057 0 : exist_all = .FALSE.
1058 : END IF
1059 : END IF
1060 0 : IF (nspins == 2) THEN
1061 0 : CALL negf_restart_file_name(filename_h_1, exist, negf_section, logger, ispin=1, h=.TRUE.)
1062 0 : IF (.NOT. exist) THEN
1063 : CALL cp_warn(__LOCATION__, &
1064 : "User requested to read the Hamiltonian matrix from the file named: "// &
1065 0 : TRIM(filename_h_1)//". This file does not exist. The file will be created.")
1066 0 : exist_all = .FALSE.
1067 : END IF
1068 0 : CALL negf_restart_file_name(filename_h_2, exist, negf_section, logger, ispin=2, h=.TRUE.)
1069 0 : IF (.NOT. exist) THEN
1070 : CALL cp_warn(__LOCATION__, &
1071 : "User requested to read the Hamiltonian matrix from the file named: "// &
1072 0 : TRIM(filename_h_2)//". This file does not exist. The file will be created.")
1073 0 : exist_all = .FALSE.
1074 : END IF
1075 : END IF
1076 0 : DO icontact = 1, ncontacts
1077 0 : CALL negf_restart_file_name(filename_sc(icontact), exist, negf_section, logger, icontact=icontact, sc=.TRUE.)
1078 0 : IF (.NOT. exist) THEN
1079 : CALL cp_warn(__LOCATION__, &
1080 : "User requested to read the overlap matrix from the file named: "// &
1081 0 : TRIM(filename_sc(icontact))//". This file does not exist. The file will be created.")
1082 0 : exist_all = .FALSE.
1083 : END IF
1084 0 : IF (nspins == 1) THEN
1085 : CALL negf_restart_file_name(filename_hc_1(icontact), exist, negf_section, logger, icontact=icontact, &
1086 0 : ispin=0, hc=.TRUE.)
1087 0 : IF (.NOT. exist) THEN
1088 : CALL cp_warn(__LOCATION__, &
1089 : "User requested to read the Hamiltonian matrix from the file named: "// &
1090 0 : TRIM(filename_hc_1(icontact))//". This file does not exist. The file will be created.")
1091 0 : exist_all = .FALSE.
1092 : END IF
1093 : END IF
1094 0 : IF (nspins == 2) THEN
1095 : CALL negf_restart_file_name(filename_hc_1(icontact), exist, negf_section, logger, icontact=icontact, &
1096 0 : ispin=1, hc=.TRUE.)
1097 0 : IF (.NOT. exist) THEN
1098 : CALL cp_warn(__LOCATION__, &
1099 : "User requested to read the Hamiltonian matrix from the file named: "// &
1100 0 : TRIM(filename_hc_1(icontact))//". This file does not exist. The file will be created.")
1101 0 : exist_all = .FALSE.
1102 : END IF
1103 : CALL negf_restart_file_name(filename_hc_2(icontact), exist, negf_section, logger, icontact=icontact, &
1104 0 : ispin=2, hc=.TRUE.)
1105 0 : IF (.NOT. exist) THEN
1106 : CALL cp_warn(__LOCATION__, &
1107 : "User requested to read the Hamiltonian matrix from the file named: "// &
1108 0 : TRIM(filename_hc_2(icontact))//". This file does not exist. The file will be created.")
1109 0 : exist_all = .FALSE.
1110 : END IF
1111 : END IF
1112 : END DO
1113 : END IF
1114 0 : CALL para_env%bcast(exist_all)
1115 :
1116 0 : IF (exist_all) THEN
1117 :
1118 0 : negf_control%is_restart = .TRUE.
1119 :
1120 0 : IF (log_unit > 0) THEN
1121 0 : WRITE (log_unit, '(/,T2,A)') "User requested to read the Hamiltonian and overlap matrices from files."
1122 0 : WRITE (log_unit, '(T2,A)') "All restart files exist."
1123 : END IF
1124 :
1125 : ! ++ create matrices: s_s, s_sc, h_s, h_sc
1126 0 : IF (para_env%is_source()) THEN
1127 : CALL open_file(file_name=filename_s, file_status="OLD", &
1128 : file_form="FORMATTED", file_action="READ", &
1129 0 : file_position="REWIND", unit_number=print_unit)
1130 0 : READ (print_unit, *) nrow_s, ncol_s
1131 0 : CALL close_file(print_unit)
1132 : END IF
1133 0 : CALL para_env%bcast(nrow_s)
1134 0 : CALL para_env%bcast(ncol_s)
1135 0 : NULLIFY (fm_struct)
1136 0 : CALL cp_fm_struct_create(fm_struct, nrow_global=nrow_s, ncol_global=ncol_s, context=sub_env%blacs_env)
1137 0 : ALLOCATE (negf_env%s_s)
1138 0 : CALL cp_fm_create(negf_env%s_s, fm_struct)
1139 0 : ALLOCATE (negf_env%h_s(nspins))
1140 0 : DO ispin = 1, nspins
1141 0 : CALL cp_fm_create(negf_env%h_s(ispin), fm_struct)
1142 : END DO
1143 0 : CALL cp_fm_struct_release(fm_struct)
1144 0 : ALLOCATE (negf_env%s_sc(ncontacts))
1145 0 : ALLOCATE (negf_env%h_sc(nspins, ncontacts))
1146 0 : DO icontact = 1, ncontacts
1147 0 : IF (para_env%is_source()) THEN
1148 : CALL open_file(file_name=filename_sc(icontact), file_status="OLD", &
1149 : file_form="FORMATTED", file_action="READ", &
1150 0 : file_position="REWIND", unit_number=print_unit)
1151 0 : READ (print_unit, *) nrow_sc, ncol_sc
1152 0 : CALL close_file(print_unit)
1153 : END IF
1154 0 : CALL para_env%bcast(nrow_sc)
1155 0 : CALL para_env%bcast(ncol_sc)
1156 0 : NULLIFY (fm_struct)
1157 0 : CALL cp_fm_struct_create(fm_struct, nrow_global=nrow_sc, ncol_global=ncol_sc, context=sub_env%blacs_env)
1158 0 : CALL cp_fm_create(negf_env%s_sc(icontact), fm_struct)
1159 0 : DO ispin = 1, nspins
1160 0 : CALL cp_fm_create(negf_env%h_sc(ispin, icontact), fm_struct)
1161 : END DO
1162 0 : CALL cp_fm_struct_release(fm_struct)
1163 : END DO
1164 :
1165 0 : ALLOCATE (target_m(nrow_s, ncol_s))
1166 0 : IF (para_env%is_source()) CALL negf_read_matrix_from_file(filename_s, target_m)
1167 0 : CALL para_env%bcast(target_m)
1168 0 : CALL cp_fm_set_submatrix(negf_env%s_s, target_m)
1169 0 : IF (log_unit > 0) WRITE (log_unit, '(T2,A)') "S_s is read from "//TRIM(filename_s)
1170 0 : IF (nspins == 1) THEN
1171 0 : IF (para_env%is_source()) CALL negf_read_matrix_from_file(filename_h_1, target_m)
1172 0 : CALL para_env%bcast(target_m)
1173 0 : CALL cp_fm_set_submatrix(negf_env%h_s(1), target_m)
1174 0 : IF (log_unit > 0) WRITE (log_unit, '(T2,A)') "H_s is read from "//TRIM(filename_h_1)
1175 : END IF
1176 0 : IF (nspins == 2) THEN
1177 0 : IF (para_env%is_source()) CALL negf_read_matrix_from_file(filename_h_1, target_m)
1178 0 : CALL para_env%bcast(target_m)
1179 0 : CALL cp_fm_set_submatrix(negf_env%h_s(1), target_m)
1180 0 : IF (log_unit > 0) WRITE (log_unit, '(T2,A)') "H_s is read from "//TRIM(filename_h_1)//" for spin 1"
1181 0 : IF (para_env%is_source()) CALL negf_read_matrix_from_file(filename_h_2, target_m)
1182 0 : CALL para_env%bcast(target_m)
1183 0 : CALL cp_fm_set_submatrix(negf_env%h_s(2), target_m)
1184 0 : IF (log_unit > 0) WRITE (log_unit, '(T2,A)') "H_s is read from "//TRIM(filename_h_2)//" for spin 2"
1185 : END IF
1186 0 : DEALLOCATE (target_m)
1187 :
1188 0 : DO icontact = 1, ncontacts
1189 0 : ALLOCATE (target_m(nrow_s, ncol_sc))
1190 0 : IF (para_env%is_source()) CALL negf_read_matrix_from_file(filename_sc(icontact), target_m)
1191 0 : CALL para_env%bcast(target_m)
1192 0 : CALL cp_fm_set_submatrix(negf_env%s_sc(icontact), target_m)
1193 0 : IF (log_unit > 0) WRITE (log_unit, '(T2,A)') "S_sc is read from "//TRIM(filename_sc(icontact))
1194 0 : IF (nspins == 1) THEN
1195 0 : IF (para_env%is_source()) CALL negf_read_matrix_from_file(filename_hc_1(icontact), target_m)
1196 0 : CALL para_env%bcast(target_m)
1197 0 : CALL cp_fm_set_submatrix(negf_env%h_sc(1, icontact), target_m)
1198 0 : IF (log_unit > 0) WRITE (log_unit, '(T2,A)') "H_sc is read from "//TRIM(filename_hc_1(icontact))
1199 : END IF
1200 0 : IF (nspins == 2) THEN
1201 0 : IF (para_env%is_source()) CALL negf_read_matrix_from_file(filename_hc_1(icontact), target_m)
1202 0 : CALL para_env%bcast(target_m)
1203 0 : CALL cp_fm_set_submatrix(negf_env%h_sc(1, icontact), target_m)
1204 0 : IF (log_unit > 0) WRITE (log_unit, '(T2,A)') "H_sc is read from "//TRIM(filename_hc_1(icontact))//" for spin 1"
1205 0 : IF (para_env%is_source()) CALL negf_read_matrix_from_file(filename_hc_2(icontact), target_m)
1206 0 : CALL para_env%bcast(target_m)
1207 0 : CALL cp_fm_set_submatrix(negf_env%h_sc(2, icontact), target_m)
1208 0 : IF (log_unit > 0) WRITE (log_unit, '(T2,A)') "H_sc is read from "//TRIM(filename_hc_2(icontact))//" for spin 2"
1209 : END IF
1210 0 : DEALLOCATE (target_m)
1211 :
1212 : END DO
1213 :
1214 : ELSE
1215 :
1216 0 : IF (log_unit > 0) WRITE (log_unit, '(T2,A)') &
1217 0 : "Some restart files do not exist. ALL restart files will be recalculated!"
1218 :
1219 0 : IF (.NOT. is_dft_entire) CALL qs_energies(qs_env, consistent_energies=.FALSE., calc_forces=.FALSE.)
1220 : ! extract device-related matrix blocks
1221 0 : CALL negf_env_device_init_matrices(negf_env, negf_control, sub_env, qs_env)
1222 0 : is_dft_entire = .TRUE.
1223 :
1224 0 : CALL cp_fm_get_info(negf_env%s_s, nrow_global=nrow_s, ncol_global=ncol_s)
1225 0 : ALLOCATE (target_m(nrow_s, ncol_s))
1226 0 : CALL cp_fm_get_submatrix(negf_env%s_s, target_m)
1227 0 : IF (para_env%is_source()) CALL negf_print_matrix_to_file(filename_s, target_m)
1228 0 : IF (log_unit > 0) WRITE (log_unit, '(/,T2,A)') "S_s is saved to "//TRIM(filename_s)
1229 0 : IF (nspins == 1) THEN
1230 0 : CALL cp_fm_get_submatrix(negf_env%h_s(1), target_m)
1231 0 : IF (para_env%is_source()) CALL negf_print_matrix_to_file(filename_h_1, target_m)
1232 0 : IF (log_unit > 0) WRITE (log_unit, '(T2,A)') "H_s is saved to "//TRIM(filename_h_1)
1233 : END IF
1234 0 : IF (nspins == 2) THEN
1235 0 : CALL cp_fm_get_submatrix(negf_env%h_s(1), target_m)
1236 0 : IF (para_env%is_source()) CALL negf_print_matrix_to_file(filename_h_1, target_m)
1237 0 : IF (log_unit > 0) WRITE (log_unit, '(T2,A)') "H_s is saved to "//TRIM(filename_h_1)//" for spin 1"
1238 0 : CALL cp_fm_get_submatrix(negf_env%h_s(2), target_m)
1239 0 : IF (para_env%is_source()) CALL negf_print_matrix_to_file(filename_h_2, target_m)
1240 0 : IF (log_unit > 0) WRITE (log_unit, '(T2,A)') "H_s is saved to "//TRIM(filename_h_2)//" for spin 2"
1241 : END IF
1242 0 : DEALLOCATE (target_m)
1243 :
1244 0 : DO icontact = 1, ncontacts
1245 0 : CALL cp_fm_get_info(negf_env%contacts(icontact)%s_00, nrow_global=nrow_sc, ncol_global=ncol_sc)
1246 0 : ALLOCATE (target_m(nrow_s, ncol_sc))
1247 0 : CALL cp_fm_get_submatrix(negf_env%s_sc(icontact), target_m)
1248 0 : IF (para_env%is_source()) CALL negf_print_matrix_to_file(filename_sc(icontact), target_m)
1249 0 : IF (log_unit > 0) WRITE (log_unit, '(T2,A,I3)') &
1250 0 : "S_sc is saved to "//TRIM(filename_sc(icontact))//" for contact", icontact
1251 0 : IF (nspins == 1) THEN
1252 0 : CALL cp_fm_get_submatrix(negf_env%h_sc(1, icontact), target_m)
1253 0 : IF (para_env%is_source()) CALL negf_print_matrix_to_file(filename_hc_1(icontact), target_m)
1254 0 : IF (log_unit > 0) WRITE (log_unit, '(T2,A)') "H_sc is saved to "//TRIM(filename_hc_1(icontact))
1255 : END IF
1256 0 : IF (nspins == 2) THEN
1257 0 : CALL cp_fm_get_submatrix(negf_env%h_sc(1, icontact), target_m)
1258 0 : IF (para_env%is_source()) CALL negf_print_matrix_to_file(filename_hc_1(icontact), target_m)
1259 0 : IF (log_unit > 0) WRITE (log_unit, '(T2,A)') "H_sc is saved to "//TRIM(filename_hc_1(icontact))//" for spin 1"
1260 0 : CALL cp_fm_get_submatrix(negf_env%h_sc(2, icontact), target_m)
1261 0 : IF (para_env%is_source()) CALL negf_print_matrix_to_file(filename_hc_2(icontact), target_m)
1262 0 : IF (log_unit > 0) WRITE (log_unit, '(T2,A)') "H_sc is saved to "//TRIM(filename_hc_2(icontact))//" for spin 2"
1263 : END IF
1264 0 : DEALLOCATE (target_m)
1265 : END DO
1266 :
1267 0 : negf_control%write_common_restart_file = .TRUE.
1268 :
1269 : END IF
1270 :
1271 0 : DEALLOCATE (filename_sc, filename_hc_1, filename_hc_2)
1272 0 : CALL timestop(handle)
1273 0 : END SUBROUTINE negf_env_scatt_read_write_hs
1274 :
1275 : ! **************************************************************************************************
1276 : !> \brief Extract relevant matrix blocks for the scattering region as well as
1277 : !> all the scattering -- contact interface regions.
1278 : !> \param negf_env NEGF environment (modified on exit)
1279 : !> \param negf_control NEGF control
1280 : !> \param sub_env NEGF parallel (sub)group environment
1281 : !> \param qs_env Primary QuickStep environment
1282 : !> \author Sergey Chulkov
1283 : ! **************************************************************************************************
1284 4 : SUBROUTINE negf_env_device_init_matrices(negf_env, negf_control, sub_env, qs_env)
1285 : TYPE(negf_env_type), INTENT(inout) :: negf_env
1286 : TYPE(negf_control_type), POINTER :: negf_control
1287 : TYPE(negf_subgroup_env_type), INTENT(in) :: sub_env
1288 : TYPE(qs_environment_type), POINTER :: qs_env
1289 :
1290 : CHARACTER(LEN=*), PARAMETER :: routineN = 'negf_env_device_init_matrices'
1291 :
1292 : INTEGER :: handle, icontact, ispin, nao_c, nao_s, &
1293 : ncontacts, nspins
1294 : LOGICAL :: do_kpoints
1295 : TYPE(cp_fm_struct_type), POINTER :: fm_struct
1296 : TYPE(dbcsr_p_type) :: hmat
1297 4 : TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: matrix_ks_kp, matrix_s_kp
1298 : TYPE(dft_control_type), POINTER :: dft_control
1299 : TYPE(mp_para_env_type), POINTER :: para_env
1300 : TYPE(pw_env_type), POINTER :: pw_env
1301 : TYPE(pw_pool_type), POINTER :: pw_pool
1302 : TYPE(pw_r3d_rs_type) :: v_hartree
1303 : TYPE(qs_subsys_type), POINTER :: subsys
1304 :
1305 4 : CALL timeset(routineN, handle)
1306 :
1307 4 : IF (ALLOCATED(negf_control%atomlist_S_screening)) THEN
1308 : CALL get_qs_env(qs_env, &
1309 : dft_control=dft_control, &
1310 : do_kpoints=do_kpoints, &
1311 : matrix_ks_kp=matrix_ks_kp, &
1312 : matrix_s_kp=matrix_s_kp, &
1313 : para_env=para_env, &
1314 : pw_env=pw_env, &
1315 4 : subsys=subsys)
1316 4 : CALL pw_env_get(pw_env, auxbas_pw_pool=pw_pool)
1317 :
1318 4 : IF (do_kpoints) THEN
1319 : CALL cp_abort(__LOCATION__, &
1320 0 : "K-points in device region have not been implemented yet.")
1321 : END IF
1322 :
1323 4 : ncontacts = SIZE(negf_control%contacts)
1324 4 : nspins = dft_control%nspins
1325 :
1326 4 : NULLIFY (fm_struct)
1327 4 : nao_s = number_of_atomic_orbitals(subsys, negf_control%atomlist_S_screening)
1328 :
1329 : ! ++ create matrices: h_s, s_s
1330 4 : NULLIFY (negf_env%s_s, negf_env%v_hartree_s, fm_struct)
1331 16 : ALLOCATE (negf_env%h_s(nspins))
1332 :
1333 4 : CALL cp_fm_struct_create(fm_struct, nrow_global=nao_s, ncol_global=nao_s, context=sub_env%blacs_env)
1334 4 : ALLOCATE (negf_env%s_s)
1335 4 : CALL cp_fm_create(negf_env%s_s, fm_struct)
1336 8 : DO ispin = 1, nspins
1337 8 : CALL cp_fm_create(negf_env%h_s(ispin), fm_struct)
1338 : END DO
1339 4 : ALLOCATE (negf_env%v_hartree_s)
1340 4 : CALL cp_fm_create(negf_env%v_hartree_s, fm_struct)
1341 4 : CALL cp_fm_struct_release(fm_struct)
1342 :
1343 : ! ++ create matrices: h_sc, s_sc
1344 48 : ALLOCATE (negf_env%h_sc(nspins, ncontacts), negf_env%s_sc(ncontacts))
1345 12 : DO icontact = 1, ncontacts
1346 8 : nao_c = number_of_atomic_orbitals(subsys, negf_env%contacts(icontact)%atomlist_cell0)
1347 8 : CALL cp_fm_struct_create(fm_struct, nrow_global=nao_s, ncol_global=nao_c, context=sub_env%blacs_env)
1348 :
1349 8 : CALL cp_fm_create(negf_env%s_sc(icontact), fm_struct)
1350 :
1351 16 : DO ispin = 1, nspins
1352 16 : CALL cp_fm_create(negf_env%h_sc(ispin, icontact), fm_struct)
1353 : END DO
1354 :
1355 12 : CALL cp_fm_struct_release(fm_struct)
1356 : END DO
1357 :
1358 : ! extract matrices: h_s, s_s
1359 8 : DO ispin = 1, nspins
1360 : CALL negf_copy_sym_dbcsr_to_fm_submat(matrix=matrix_ks_kp(ispin, 1)%matrix, &
1361 : fm=negf_env%h_s(ispin), &
1362 : atomlist_row=negf_control%atomlist_S_screening, &
1363 : atomlist_col=negf_control%atomlist_S_screening, &
1364 : subsys=subsys, mpi_comm_global=para_env, &
1365 8 : do_upper_diag=.TRUE., do_lower=.TRUE.)
1366 : END DO
1367 :
1368 : CALL negf_copy_sym_dbcsr_to_fm_submat(matrix=matrix_s_kp(1, 1)%matrix, &
1369 : fm=negf_env%s_s, &
1370 : atomlist_row=negf_control%atomlist_S_screening, &
1371 : atomlist_col=negf_control%atomlist_S_screening, &
1372 : subsys=subsys, mpi_comm_global=para_env, &
1373 4 : do_upper_diag=.TRUE., do_lower=.TRUE.)
1374 :
1375 : ! v_hartree_s
1376 4 : NULLIFY (hmat%matrix)
1377 4 : CALL dbcsr_init_p(hmat%matrix)
1378 4 : CALL dbcsr_copy(matrix_b=hmat%matrix, matrix_a=matrix_s_kp(1, 1)%matrix)
1379 4 : CALL dbcsr_set(hmat%matrix, 0.0_dp)
1380 :
1381 4 : CALL pw_pool%create_pw(v_hartree)
1382 4 : CALL negf_env_init_v_hartree(v_hartree, negf_env%contacts, negf_control%contacts)
1383 :
1384 : CALL integrate_v_rspace(v_rspace=v_hartree, hmat=hmat, qs_env=qs_env, &
1385 4 : calculate_forces=.FALSE., compute_tau=.FALSE., gapw=.FALSE.)
1386 :
1387 4 : CALL pw_pool%give_back_pw(v_hartree)
1388 :
1389 : CALL negf_copy_sym_dbcsr_to_fm_submat(matrix=hmat%matrix, &
1390 : fm=negf_env%v_hartree_s, &
1391 : atomlist_row=negf_control%atomlist_S_screening, &
1392 : atomlist_col=negf_control%atomlist_S_screening, &
1393 : subsys=subsys, mpi_comm_global=para_env, &
1394 4 : do_upper_diag=.TRUE., do_lower=.TRUE.)
1395 :
1396 4 : CALL dbcsr_deallocate_matrix(hmat%matrix)
1397 :
1398 : ! extract matrices: h_sc, s_sc
1399 12 : DO icontact = 1, ncontacts
1400 16 : DO ispin = 1, nspins
1401 : CALL negf_copy_sym_dbcsr_to_fm_submat(matrix=matrix_ks_kp(ispin, 1)%matrix, &
1402 : fm=negf_env%h_sc(ispin, icontact), &
1403 : atomlist_row=negf_control%atomlist_S_screening, &
1404 : atomlist_col=negf_env%contacts(icontact)%atomlist_cell0, &
1405 : subsys=subsys, mpi_comm_global=para_env, &
1406 16 : do_upper_diag=.TRUE., do_lower=.TRUE.)
1407 : END DO
1408 :
1409 : CALL negf_copy_sym_dbcsr_to_fm_submat(matrix=matrix_s_kp(1, 1)%matrix, &
1410 : fm=negf_env%s_sc(icontact), &
1411 : atomlist_row=negf_control%atomlist_S_screening, &
1412 : atomlist_col=negf_env%contacts(icontact)%atomlist_cell0, &
1413 : subsys=subsys, mpi_comm_global=para_env, &
1414 12 : do_upper_diag=.TRUE., do_lower=.TRUE.)
1415 : END DO
1416 : END IF
1417 :
1418 4 : CALL timestop(handle)
1419 4 : END SUBROUTINE negf_env_device_init_matrices
1420 :
1421 : ! **************************************************************************************************
1422 : !> \brief Contribution to the Hartree potential related to the external bias voltage.
1423 : !> \param v_hartree Hartree potential (modified on exit)
1424 : !> \param contact_env NEGF environment for every contact
1425 : !> \param contact_control NEGF control for every contact
1426 : !> \author Sergey Chulkov
1427 : ! **************************************************************************************************
1428 4 : SUBROUTINE negf_env_init_v_hartree(v_hartree, contact_env, contact_control)
1429 : TYPE(pw_r3d_rs_type), INTENT(IN) :: v_hartree
1430 : TYPE(negf_env_contact_type), DIMENSION(:), &
1431 : INTENT(in) :: contact_env
1432 : TYPE(negf_control_contact_type), DIMENSION(:), &
1433 : INTENT(in) :: contact_control
1434 :
1435 : CHARACTER(len=*), PARAMETER :: routineN = 'negf_env_init_v_hartree'
1436 : REAL(kind=dp), PARAMETER :: threshold = 16.0_dp*EPSILON(0.0_dp)
1437 :
1438 : INTEGER :: dx, dy, dz, handle, icontact, ix, iy, &
1439 : iz, lx, ly, lz, ncontacts, ux, uy, uz
1440 : REAL(kind=dp) :: dvol, pot, proj, v1, v2
1441 : REAL(kind=dp), DIMENSION(3) :: dirvector_bias, point_coord, &
1442 : point_indices, vector
1443 :
1444 4 : CALL timeset(routineN, handle)
1445 :
1446 4 : ncontacts = SIZE(contact_env)
1447 4 : CPASSERT(SIZE(contact_control) == ncontacts)
1448 4 : CPASSERT(ncontacts == 2)
1449 :
1450 16 : dirvector_bias = contact_env(2)%origin_bias - contact_env(1)%origin_bias
1451 4 : v1 = contact_control(1)%v_external
1452 4 : v2 = contact_control(2)%v_external
1453 :
1454 4 : lx = v_hartree%pw_grid%bounds_local(1, 1)
1455 4 : ux = v_hartree%pw_grid%bounds_local(2, 1)
1456 4 : ly = v_hartree%pw_grid%bounds_local(1, 2)
1457 4 : uy = v_hartree%pw_grid%bounds_local(2, 2)
1458 4 : lz = v_hartree%pw_grid%bounds_local(1, 3)
1459 4 : uz = v_hartree%pw_grid%bounds_local(2, 3)
1460 :
1461 4 : dx = v_hartree%pw_grid%npts(1)/2
1462 4 : dy = v_hartree%pw_grid%npts(2)/2
1463 4 : dz = v_hartree%pw_grid%npts(3)/2
1464 :
1465 4 : dvol = v_hartree%pw_grid%dvol
1466 :
1467 1028 : DO iz = lz, uz
1468 1024 : point_indices(3) = REAL(iz + dz, kind=dp)
1469 41988 : DO iy = ly, uy
1470 40960 : point_indices(2) = REAL(iy + dy, kind=dp)
1471 :
1472 861184 : DO ix = lx, ux
1473 819200 : point_indices(1) = REAL(ix + dx, kind=dp)
1474 10649600 : point_coord(:) = MATMUL(v_hartree%pw_grid%dh, point_indices)
1475 :
1476 3276800 : vector = point_coord - contact_env(1)%origin_bias
1477 819200 : proj = projection_on_direction_vector(vector, dirvector_bias)
1478 819200 : IF (proj + threshold >= 0.0_dp .AND. proj - threshold <= 1.0_dp) THEN
1479 : ! scattering region
1480 : ! proj == 0 we are at the first contact boundary
1481 : ! proj == 1 we are at the second contact boundary
1482 320000 : IF (proj < 0.0_dp) THEN
1483 : proj = 0.0_dp
1484 320000 : ELSE IF (proj > 1.0_dp) THEN
1485 0 : proj = 1.0_dp
1486 : END IF
1487 320000 : pot = v1 + (v2 - v1)*proj
1488 : ELSE
1489 790400 : pot = 0.0_dp
1490 790400 : DO icontact = 1, ncontacts
1491 3046400 : vector = point_coord - contact_env(icontact)%origin_bias
1492 761600 : proj = projection_on_direction_vector(vector, contact_env(icontact)%direction_vector_bias)
1493 :
1494 790400 : IF (proj + threshold >= 0.0_dp .AND. proj - threshold <= 1.0_dp) THEN
1495 470400 : pot = contact_control(icontact)%v_external
1496 470400 : EXIT
1497 : END IF
1498 : END DO
1499 : END IF
1500 :
1501 860160 : v_hartree%array(ix, iy, iz) = pot*dvol
1502 : END DO
1503 : END DO
1504 : END DO
1505 :
1506 4 : CALL timestop(handle)
1507 4 : END SUBROUTINE negf_env_init_v_hartree
1508 :
1509 : ! **************************************************************************************************
1510 : !> \brief Detect the axis towards secondary unit cell.
1511 : !> \param direction_vector direction vector
1512 : !> \param subsys_contact QuickStep subsystem of the contact force environment
1513 : !> \param eps_geometry accuracy in mapping atoms between different force environments
1514 : !> \return direction axis: 0 (undefined), 1 (x), 2(y), 3 (z)
1515 : !> \par History
1516 : !> * 08.2017 created [Sergey Chulkov]
1517 : ! **************************************************************************************************
1518 8 : FUNCTION contact_direction_axis(direction_vector, subsys_contact, eps_geometry) RESULT(direction_axis)
1519 : REAL(kind=dp), DIMENSION(3), INTENT(in) :: direction_vector
1520 : TYPE(qs_subsys_type), POINTER :: subsys_contact
1521 : REAL(kind=dp), INTENT(in) :: eps_geometry
1522 : INTEGER :: direction_axis
1523 :
1524 : INTEGER :: i, naxes
1525 : REAL(kind=dp), DIMENSION(3) :: scaled
1526 : TYPE(cell_type), POINTER :: cell
1527 :
1528 8 : CALL qs_subsys_get(subsys_contact, cell=cell)
1529 8 : CALL real_to_scaled(scaled, direction_vector, cell)
1530 :
1531 8 : naxes = 0
1532 8 : direction_axis = 0 ! initialize to make GCC<=6 happy
1533 :
1534 32 : DO i = 1, 3
1535 32 : IF (ABS(scaled(i)) > eps_geometry) THEN
1536 8 : IF (scaled(i) > 0.0_dp) THEN
1537 : direction_axis = i
1538 : ELSE
1539 4 : direction_axis = -i
1540 : END IF
1541 8 : naxes = naxes + 1
1542 : END IF
1543 : END DO
1544 :
1545 : ! direction_vector is not parallel to one of the unit cell's axis
1546 8 : IF (naxes /= 1) direction_axis = 0
1547 8 : END FUNCTION contact_direction_axis
1548 :
1549 : ! **************************************************************************************************
1550 : !> \brief Estimate energy of the highest spin-alpha occupied molecular orbital.
1551 : !> \param homo_energy HOMO energy (initialised on exit)
1552 : !> \param qs_env QuickStep environment
1553 : !> \par History
1554 : !> * 01.2017 created [Sergey Chulkov]
1555 : ! **************************************************************************************************
1556 4 : SUBROUTINE negf_homo_energy_estimate(homo_energy, qs_env)
1557 : REAL(kind=dp), INTENT(out) :: homo_energy
1558 : TYPE(qs_environment_type), POINTER :: qs_env
1559 :
1560 : CHARACTER(LEN=*), PARAMETER :: routineN = 'negf_homo_energy_estimate'
1561 : INTEGER, PARAMETER :: gamma_point = 1
1562 :
1563 : INTEGER :: handle, homo, ikpgr, ikpoint, imo, &
1564 : ispin, kplocal, nmo, nspins
1565 : INTEGER, DIMENSION(2) :: kp_range
1566 : LOGICAL :: do_kpoints
1567 : REAL(kind=dp) :: my_homo_energy
1568 4 : REAL(kind=dp), DIMENSION(:), POINTER :: eigenvalues
1569 4 : TYPE(kpoint_env_p_type), DIMENSION(:), POINTER :: kp_env
1570 : TYPE(kpoint_type), POINTER :: kpoints
1571 4 : TYPE(mo_set_type), DIMENSION(:), POINTER :: mos
1572 4 : TYPE(mo_set_type), DIMENSION(:, :), POINTER :: mos_kp
1573 : TYPE(mp_para_env_type), POINTER :: para_env, para_env_kp
1574 :
1575 4 : CALL timeset(routineN, handle)
1576 4 : my_homo_energy = 0.0_dp
1577 :
1578 4 : CALL get_qs_env(qs_env, para_env=para_env, mos=mos, kpoints=kpoints, do_kpoints=do_kpoints)
1579 :
1580 4 : IF (do_kpoints) THEN
1581 4 : CALL get_kpoint_info(kpoints, kp_env=kp_env, kp_range=kp_range, para_env_kp=para_env_kp)
1582 :
1583 : ! looking for a processor that holds the gamma point
1584 4 : IF (para_env_kp%mepos == 0 .AND. kp_range(1) <= gamma_point .AND. kp_range(2) >= gamma_point) THEN
1585 2 : kplocal = kp_range(2) - kp_range(1) + 1
1586 :
1587 2 : DO ikpgr = 1, kplocal
1588 2 : CALL get_kpoint_env(kp_env(ikpgr)%kpoint_env, nkpoint=ikpoint, mos=mos_kp)
1589 :
1590 2 : IF (ikpoint == gamma_point) THEN
1591 : ! mos_kp(component, spin), where component = 1 (real), or 2 (imaginary)
1592 2 : CALL get_mo_set(mos_kp(1, 1), homo=homo, eigenvalues=eigenvalues) ! mu=fermi_level
1593 :
1594 2 : my_homo_energy = eigenvalues(homo)
1595 2 : EXIT
1596 : END IF
1597 : END DO
1598 : END IF
1599 :
1600 4 : CALL para_env%sum(my_homo_energy)
1601 : ELSE
1602 : ! Hamiltonian of the bulk contact region has been computed without k-points.
1603 : ! Try to obtain the HOMO energy assuming there is no OT. We probably should abort here
1604 : ! as we do need a second replica of the bulk contact unit cell along transport
1605 : ! direction anyway which is not available without k-points.
1606 :
1607 : CALL cp_abort(__LOCATION__, &
1608 : "It is necessary to use k-points along the transport direction "// &
1609 0 : "for all contact FORCE_EVAL-s")
1610 : ! It is necessary to use k-points along the transport direction within all contact FORCE_EVAL-s
1611 :
1612 0 : nspins = SIZE(mos)
1613 :
1614 0 : spin_loop: DO ispin = 1, nspins
1615 0 : CALL get_mo_set(mos(ispin), homo=homo, nmo=nmo, eigenvalues=eigenvalues)
1616 :
1617 0 : DO imo = nmo, 1, -1
1618 0 : IF (eigenvalues(imo) /= 0.0_dp) EXIT spin_loop
1619 : END DO
1620 : END DO spin_loop
1621 :
1622 0 : IF (imo == 0) THEN
1623 0 : CPABORT("Orbital transformation (OT) for contact FORCE_EVAL-s is not supported")
1624 : END IF
1625 :
1626 0 : my_homo_energy = eigenvalues(homo)
1627 : END IF
1628 :
1629 4 : homo_energy = my_homo_energy
1630 4 : CALL timestop(handle)
1631 4 : END SUBROUTINE negf_homo_energy_estimate
1632 :
1633 : ! **************************************************************************************************
1634 : !> \brief List atoms from the contact's primary unit cell.
1635 : !> \param atomlist_cell0 list of atoms belonging to the contact's primary unit cell
1636 : !> (allocate and initialised on exit)
1637 : !> \param atom_map_cell0 atomic map of atoms from 'atomlist_cell0' (allocate and initialised on exit)
1638 : !> \param atomlist_bulk list of atoms belonging to the bulk contact region
1639 : !> \param atom_map atomic map of atoms from 'atomlist_bulk'
1640 : !> \param origin origin of the contact
1641 : !> \param direction_vector direction vector of the contact
1642 : !> \param direction_axis axis towards secondary unit cell
1643 : !> \param subsys_device QuickStep subsystem of the device force environment
1644 : !> \par History
1645 : !> * 08.2017 created [Sergey Chulkov]
1646 : ! **************************************************************************************************
1647 4 : SUBROUTINE list_atoms_in_bulk_primary_unit_cell(atomlist_cell0, atom_map_cell0, atomlist_bulk, atom_map, &
1648 : origin, direction_vector, direction_axis, subsys_device)
1649 : INTEGER, ALLOCATABLE, DIMENSION(:), INTENT(inout) :: atomlist_cell0
1650 : TYPE(negf_atom_map_type), ALLOCATABLE, &
1651 : DIMENSION(:), INTENT(inout) :: atom_map_cell0
1652 : INTEGER, DIMENSION(:), INTENT(in) :: atomlist_bulk
1653 : TYPE(negf_atom_map_type), DIMENSION(:), INTENT(in) :: atom_map
1654 : REAL(kind=dp), DIMENSION(3), INTENT(in) :: origin, direction_vector
1655 : INTEGER, INTENT(in) :: direction_axis
1656 : TYPE(qs_subsys_type), POINTER :: subsys_device
1657 :
1658 : CHARACTER(LEN=*), PARAMETER :: routineN = 'list_atoms_in_bulk_primary_unit_cell'
1659 :
1660 : INTEGER :: atom_min, dir_axis_min, &
1661 : direction_axis_abs, handle, iatom, &
1662 : natoms_bulk, natoms_cell0
1663 : REAL(kind=dp) :: proj, proj_min
1664 : REAL(kind=dp), DIMENSION(3) :: vector
1665 4 : TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
1666 :
1667 4 : CALL timeset(routineN, handle)
1668 4 : CALL qs_subsys_get(subsys_device, particle_set=particle_set)
1669 :
1670 4 : natoms_bulk = SIZE(atomlist_bulk)
1671 4 : CPASSERT(SIZE(atom_map, 1) == natoms_bulk)
1672 4 : direction_axis_abs = ABS(direction_axis)
1673 :
1674 : ! looking for the nearest atom from the scattering region
1675 4 : proj_min = 1.0_dp
1676 4 : atom_min = 1
1677 36 : DO iatom = 1, natoms_bulk
1678 128 : vector = particle_set(atomlist_bulk(iatom))%r - origin
1679 32 : proj = projection_on_direction_vector(vector, direction_vector)
1680 :
1681 36 : IF (proj < proj_min) THEN
1682 16 : proj_min = proj
1683 16 : atom_min = iatom
1684 : END IF
1685 : END DO
1686 :
1687 4 : dir_axis_min = atom_map(atom_min)%cell(direction_axis_abs)
1688 :
1689 4 : natoms_cell0 = 0
1690 36 : DO iatom = 1, natoms_bulk
1691 32 : IF (atom_map(iatom)%cell(direction_axis_abs) == dir_axis_min) &
1692 20 : natoms_cell0 = natoms_cell0 + 1
1693 : END DO
1694 :
1695 12 : ALLOCATE (atomlist_cell0(natoms_cell0))
1696 40 : ALLOCATE (atom_map_cell0(natoms_cell0))
1697 :
1698 4 : natoms_cell0 = 0
1699 36 : DO iatom = 1, natoms_bulk
1700 36 : IF (atom_map(iatom)%cell(direction_axis_abs) == dir_axis_min) THEN
1701 16 : natoms_cell0 = natoms_cell0 + 1
1702 16 : atomlist_cell0(natoms_cell0) = atomlist_bulk(iatom)
1703 16 : atom_map_cell0(natoms_cell0) = atom_map(iatom)
1704 : END IF
1705 : END DO
1706 :
1707 4 : CALL timestop(handle)
1708 4 : END SUBROUTINE list_atoms_in_bulk_primary_unit_cell
1709 :
1710 : ! **************************************************************************************************
1711 : !> \brief List atoms from the contact's secondary unit cell.
1712 : !> \param atomlist_cell1 list of atoms belonging to the contact's secondary unit cell
1713 : !> (allocate and initialised on exit)
1714 : !> \param atom_map_cell1 atomic map of atoms from 'atomlist_cell1'
1715 : !> (allocate and initialised on exit)
1716 : !> \param atomlist_bulk list of atoms belonging to the bulk contact region
1717 : !> \param atom_map atomic map of atoms from 'atomlist_bulk'
1718 : !> \param origin origin of the contact
1719 : !> \param direction_vector direction vector of the contact
1720 : !> \param direction_axis axis towards the secondary unit cell
1721 : !> \param subsys_device QuickStep subsystem of the device force environment
1722 : !> \par History
1723 : !> * 11.2017 created [Sergey Chulkov]
1724 : !> \note Cloned from list_atoms_in_bulk_primary_unit_cell. Will be removed once we can managed to
1725 : !> maintain consistency between real-space matrices from different force_eval sections.
1726 : ! **************************************************************************************************
1727 4 : SUBROUTINE list_atoms_in_bulk_secondary_unit_cell(atomlist_cell1, atom_map_cell1, atomlist_bulk, atom_map, &
1728 : origin, direction_vector, direction_axis, subsys_device)
1729 : INTEGER, ALLOCATABLE, DIMENSION(:), INTENT(inout) :: atomlist_cell1
1730 : TYPE(negf_atom_map_type), ALLOCATABLE, &
1731 : DIMENSION(:), INTENT(inout) :: atom_map_cell1
1732 : INTEGER, DIMENSION(:), INTENT(in) :: atomlist_bulk
1733 : TYPE(negf_atom_map_type), DIMENSION(:), INTENT(in) :: atom_map
1734 : REAL(kind=dp), DIMENSION(3), INTENT(in) :: origin, direction_vector
1735 : INTEGER, INTENT(in) :: direction_axis
1736 : TYPE(qs_subsys_type), POINTER :: subsys_device
1737 :
1738 : CHARACTER(LEN=*), PARAMETER :: routineN = 'list_atoms_in_bulk_secondary_unit_cell'
1739 :
1740 : INTEGER :: atom_min, dir_axis_min, &
1741 : direction_axis_abs, handle, iatom, &
1742 : natoms_bulk, natoms_cell1, offset
1743 : REAL(kind=dp) :: proj, proj_min
1744 : REAL(kind=dp), DIMENSION(3) :: vector
1745 4 : TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
1746 :
1747 4 : CALL timeset(routineN, handle)
1748 4 : CALL qs_subsys_get(subsys_device, particle_set=particle_set)
1749 :
1750 4 : natoms_bulk = SIZE(atomlist_bulk)
1751 4 : CPASSERT(SIZE(atom_map, 1) == natoms_bulk)
1752 4 : direction_axis_abs = ABS(direction_axis)
1753 4 : offset = SIGN(1, direction_axis)
1754 :
1755 : ! looking for the nearest atom from the scattering region
1756 4 : proj_min = 1.0_dp
1757 4 : atom_min = 1
1758 36 : DO iatom = 1, natoms_bulk
1759 128 : vector = particle_set(atomlist_bulk(iatom))%r - origin
1760 32 : proj = projection_on_direction_vector(vector, direction_vector)
1761 :
1762 36 : IF (proj < proj_min) THEN
1763 16 : proj_min = proj
1764 16 : atom_min = iatom
1765 : END IF
1766 : END DO
1767 :
1768 4 : dir_axis_min = atom_map(atom_min)%cell(direction_axis_abs)
1769 :
1770 4 : natoms_cell1 = 0
1771 36 : DO iatom = 1, natoms_bulk
1772 32 : IF (atom_map(iatom)%cell(direction_axis_abs) == dir_axis_min + offset) &
1773 20 : natoms_cell1 = natoms_cell1 + 1
1774 : END DO
1775 :
1776 12 : ALLOCATE (atomlist_cell1(natoms_cell1))
1777 40 : ALLOCATE (atom_map_cell1(natoms_cell1))
1778 :
1779 4 : natoms_cell1 = 0
1780 36 : DO iatom = 1, natoms_bulk
1781 36 : IF (atom_map(iatom)%cell(direction_axis_abs) == dir_axis_min + offset) THEN
1782 16 : natoms_cell1 = natoms_cell1 + 1
1783 16 : atomlist_cell1(natoms_cell1) = atomlist_bulk(iatom)
1784 16 : atom_map_cell1(natoms_cell1) = atom_map(iatom)
1785 16 : atom_map_cell1(natoms_cell1)%cell(direction_axis_abs) = dir_axis_min
1786 : END IF
1787 : END DO
1788 :
1789 4 : CALL timestop(handle)
1790 4 : END SUBROUTINE list_atoms_in_bulk_secondary_unit_cell
1791 :
1792 : ! **************************************************************************************************
1793 : !> \brief Release a NEGF environment variable.
1794 : !> \param negf_env NEGF environment to release
1795 : !> \par History
1796 : !> * 01.2017 created [Sergey Chulkov]
1797 : ! **************************************************************************************************
1798 4 : SUBROUTINE negf_env_release(negf_env)
1799 : TYPE(negf_env_type), INTENT(inout) :: negf_env
1800 :
1801 : CHARACTER(len=*), PARAMETER :: routineN = 'negf_env_release'
1802 :
1803 : INTEGER :: handle, icontact
1804 :
1805 4 : CALL timeset(routineN, handle)
1806 :
1807 4 : IF (ALLOCATED(negf_env%contacts)) THEN
1808 12 : DO icontact = SIZE(negf_env%contacts), 1, -1
1809 12 : CALL negf_env_contact_release(negf_env%contacts(icontact))
1810 : END DO
1811 :
1812 12 : DEALLOCATE (negf_env%contacts)
1813 : END IF
1814 :
1815 : ! h_s
1816 4 : CALL cp_fm_release(negf_env%h_s)
1817 :
1818 : ! h_sc
1819 4 : CALL cp_fm_release(negf_env%h_sc)
1820 :
1821 : ! s_s
1822 4 : IF (ASSOCIATED(negf_env%s_s)) THEN
1823 4 : CALL cp_fm_release(negf_env%s_s)
1824 4 : DEALLOCATE (negf_env%s_s)
1825 : NULLIFY (negf_env%s_s)
1826 : END IF
1827 :
1828 : ! s_sc
1829 4 : CALL cp_fm_release(negf_env%s_sc)
1830 :
1831 : ! v_hartree_s
1832 4 : IF (ASSOCIATED(negf_env%v_hartree_s)) THEN
1833 4 : CALL cp_fm_release(negf_env%v_hartree_s)
1834 4 : DEALLOCATE (negf_env%v_hartree_s)
1835 : NULLIFY (negf_env%v_hartree_s)
1836 : END IF
1837 :
1838 : ! density mixing
1839 4 : IF (ASSOCIATED(negf_env%mixing_storage)) THEN
1840 4 : CALL mixing_storage_release(negf_env%mixing_storage)
1841 4 : DEALLOCATE (negf_env%mixing_storage)
1842 : END IF
1843 :
1844 4 : CALL timestop(handle)
1845 4 : END SUBROUTINE negf_env_release
1846 :
1847 : ! **************************************************************************************************
1848 : !> \brief Release a NEGF contact environment variable.
1849 : !> \param contact_env NEGF contact environment to release
1850 : ! **************************************************************************************************
1851 8 : SUBROUTINE negf_env_contact_release(contact_env)
1852 : TYPE(negf_env_contact_type), INTENT(inout) :: contact_env
1853 :
1854 : CHARACTER(len=*), PARAMETER :: routineN = 'negf_env_contact_release'
1855 :
1856 : INTEGER :: handle
1857 :
1858 8 : CALL timeset(routineN, handle)
1859 :
1860 : ! h_00
1861 8 : CALL cp_fm_release(contact_env%h_00)
1862 :
1863 : ! h_01
1864 8 : CALL cp_fm_release(contact_env%h_01)
1865 :
1866 : ! rho_00
1867 8 : CALL cp_fm_release(contact_env%rho_00)
1868 :
1869 : ! rho_01
1870 8 : CALL cp_fm_release(contact_env%rho_01)
1871 :
1872 : ! s_00
1873 8 : IF (ASSOCIATED(contact_env%s_00)) THEN
1874 8 : CALL cp_fm_release(contact_env%s_00)
1875 8 : DEALLOCATE (contact_env%s_00)
1876 : NULLIFY (contact_env%s_00)
1877 : END IF
1878 :
1879 : ! s_01
1880 8 : IF (ASSOCIATED(contact_env%s_01)) THEN
1881 8 : CALL cp_fm_release(contact_env%s_01)
1882 8 : DEALLOCATE (contact_env%s_01)
1883 : NULLIFY (contact_env%s_01)
1884 : END IF
1885 :
1886 8 : IF (ALLOCATED(contact_env%atomlist_cell0)) DEALLOCATE (contact_env%atomlist_cell0)
1887 8 : IF (ALLOCATED(contact_env%atomlist_cell1)) DEALLOCATE (contact_env%atomlist_cell1)
1888 8 : IF (ALLOCATED(contact_env%atom_map_cell0)) DEALLOCATE (contact_env%atom_map_cell0)
1889 :
1890 8 : CALL timestop(handle)
1891 8 : END SUBROUTINE negf_env_contact_release
1892 :
1893 0 : END MODULE negf_env_types
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