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_scf_post_tb, ONLY: rebuild_pw_env
81 : USE qs_subsys_types, ONLY: qs_subsys_get,&
82 : qs_subsys_type
83 : #include "./base/base_uses.f90"
84 :
85 : IMPLICIT NONE
86 : PRIVATE
87 :
88 : CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'negf_env_types'
89 : LOGICAL, PARAMETER, PRIVATE :: debug_this_module = .TRUE.
90 :
91 : PUBLIC :: negf_env_type, negf_env_contact_type
92 : PUBLIC :: negf_env_create, negf_env_release
93 :
94 : ! **************************************************************************************************
95 : !> \brief Contact-specific NEGF environment.
96 : !> \author Sergey Chulkov
97 : ! **************************************************************************************************
98 : TYPE negf_env_contact_type
99 : REAL(kind=dp), DIMENSION(3) :: direction_vector = -1.0_dp, origin = -1.0_dp
100 : REAL(kind=dp), DIMENSION(3) :: direction_vector_bias = -1.0_dp, origin_bias = -1.0_dp
101 : !> an axis towards the secondary contact unit cell which coincides with the transport direction
102 : !> 0 (undefined), 1 (+x), 2 (+y), 3 (+z), -1 (-x), -2 (-y), -3 (-z)
103 : INTEGER :: direction_axis = -1
104 : !> atoms belonging to a primary contact unit cell
105 : INTEGER, ALLOCATABLE, DIMENSION(:) :: atomlist_cell0
106 : !> atoms belonging to a secondary contact unit cell (will be removed one day ...)
107 : INTEGER, ALLOCATABLE, DIMENSION(:) :: atomlist_cell1
108 : !> list of equivalent atoms in an appropriate contact force environment
109 : TYPE(negf_atom_map_type), ALLOCATABLE, &
110 : DIMENSION(:) :: atom_map_cell0, atom_map_cell1
111 : !> Fermi energy
112 : REAL(kind=dp) :: fermi_energy = 0.0_dp
113 : !> energy of the HOMO
114 : REAL(kind=dp) :: homo_energy = -1.0_dp
115 : !> number of electrons Sp(rho_00,s_00)
116 : REAL(kind=dp) :: nelectrons_qs_cell0 = 0.0_dp
117 : !> number of electrons Sp(rho_01,s_01)
118 : REAL(kind=dp) :: nelectrons_qs_cell1 = 0.0_dp
119 : !> diagonal (h_00) and off-diagonal (h_01) blocks of the contact Kohn-Sham matrix ([number_of_spins]).
120 : !> The matrix h_01 is of the shape [nao_cell0 x nao_cell1]
121 : TYPE(cp_fm_type), ALLOCATABLE, DIMENSION(:) :: h_00, h_01
122 : !> diagonal and off-diagonal blocks of the density matrix
123 : TYPE(cp_fm_type), ALLOCATABLE, DIMENSION(:) :: rho_00, rho_01
124 : !> diagonal and off-diagonal blocks of the overlap matrix
125 : TYPE(cp_fm_type), POINTER :: s_00 => null(), s_01 => null()
126 : END TYPE negf_env_contact_type
127 :
128 : ! **************************************************************************************************
129 : !> \brief NEGF environment.
130 : !> \author Sergey Chulkov
131 : ! **************************************************************************************************
132 : TYPE negf_env_type
133 : !> contact-specific NEGF environments
134 : TYPE(negf_env_contact_type), ALLOCATABLE, &
135 : DIMENSION(:) :: contacts
136 : !> Kohn-Sham matrix of the scattering region
137 : TYPE(cp_fm_type), ALLOCATABLE, DIMENSION(:) :: h_s
138 : !> Kohn-Sham matrix of the scattering region -- contact interface ([nspins, ncontacts])
139 : TYPE(cp_fm_type), ALLOCATABLE, DIMENSION(:, :) :: h_sc
140 : !> overlap matrix of the scattering region
141 : TYPE(cp_fm_type), POINTER :: s_s => null()
142 : !> an external Hartree potential in atomic basis set representation
143 : TYPE(cp_fm_type), POINTER :: v_hartree_s => null()
144 : !> overlap matrix of the scattering region -- contact interface for every contact ([ncontacts])
145 : TYPE(cp_fm_type), ALLOCATABLE, DIMENSION(:) :: s_sc
146 : !> structure needed for density mixing
147 : TYPE(mixing_storage_type), POINTER :: mixing_storage => NULL()
148 : !> density mixing method
149 : INTEGER :: mixing_method = -1
150 : !> number of electrons Sp(rho_s,s_s)
151 : REAL(kind=dp) :: nelectrons_ref = 0.0_dp
152 : !> number of electrons Sp(rho_s,s_s)
153 : REAL(kind=dp) :: nelectrons = 0.0_dp
154 : END TYPE negf_env_type
155 :
156 : ! **************************************************************************************************
157 : !> \brief Allocatable list of the type 'negf_atom_map_type'.
158 : !> \author Sergey Chulkov
159 : ! **************************************************************************************************
160 : TYPE negf_atom_map_contact_type
161 : TYPE(negf_atom_map_type), ALLOCATABLE, DIMENSION(:) :: atom_map
162 : END TYPE negf_atom_map_contact_type
163 :
164 : CONTAINS
165 :
166 : ! **************************************************************************************************
167 : !> \brief Create a new NEGF environment and compute the relevant Kohn-Sham matrices.
168 : !> \param negf_env NEGF environment to create
169 : !> \param sub_env NEGF parallel (sub)group environment
170 : !> \param negf_control NEGF control
171 : !> \param force_env the primary force environment
172 : !> \param negf_mixing_section pointer to a mixing section within the NEGF input section
173 : !> \param log_unit output unit number
174 : !> \par History
175 : !> * 01.2017 created [Sergey Chulkov]
176 : ! **************************************************************************************************
177 4 : SUBROUTINE negf_env_create(negf_env, sub_env, negf_control, force_env, negf_mixing_section, log_unit)
178 : TYPE(negf_env_type), INTENT(inout) :: negf_env
179 : TYPE(negf_subgroup_env_type), INTENT(in) :: sub_env
180 : TYPE(negf_control_type), POINTER :: negf_control
181 : TYPE(force_env_type), POINTER :: force_env
182 : TYPE(section_vals_type), POINTER :: negf_mixing_section
183 : INTEGER, INTENT(in) :: log_unit
184 :
185 : CHARACTER(len=*), PARAMETER :: routineN = 'negf_env_create'
186 :
187 : CHARACTER(len=default_string_length) :: contact_str, force_env_str, &
188 : n_force_env_str
189 : INTEGER :: handle, icontact, in_use, n_force_env, &
190 : ncontacts
191 : LOGICAL :: do_kpoints, is_dft_entire
192 : TYPE(cp_blacs_env_type), POINTER :: blacs_env
193 4 : TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: matrix_ks_kp, matrix_s_kp
194 : TYPE(dft_control_type), POINTER :: dft_control
195 4 : TYPE(force_env_p_type), DIMENSION(:), POINTER :: sub_force_env
196 : TYPE(mp_para_env_type), POINTER :: para_env
197 : TYPE(negf_atom_map_contact_type), ALLOCATABLE, &
198 4 : DIMENSION(:) :: map_contact
199 : TYPE(pw_r3d_rs_type), POINTER :: v_hartree_rspace
200 : TYPE(qs_environment_type), POINTER :: qs_env, qs_env_contact
201 : TYPE(qs_subsys_type), POINTER :: subsys, subsys_contact
202 : TYPE(section_vals_type), POINTER :: negf_section, root_section
203 :
204 4 : CALL timeset(routineN, handle)
205 :
206 : ! ensure we have Quickstep enabled for all force_env
207 4 : NULLIFY (sub_force_env)
208 : CALL force_env_get(force_env, in_use=in_use, qs_env=qs_env, root_section=root_section, &
209 4 : sub_force_env=sub_force_env)
210 :
211 4 : IF (ASSOCIATED(sub_force_env)) THEN
212 2 : n_force_env = SIZE(sub_force_env)
213 : ELSE
214 2 : n_force_env = 0
215 : END IF
216 :
217 4 : IF (in_use == use_qs_force) THEN
218 8 : DO icontact = 1, n_force_env
219 4 : CALL force_env_get(sub_force_env(icontact)%force_env, in_use=in_use)
220 8 : IF (in_use /= use_qs_force) EXIT
221 : END DO
222 : END IF
223 :
224 4 : IF (in_use /= use_qs_force) THEN
225 0 : CPABORT("Quickstep is required for NEGF run.")
226 : END IF
227 :
228 : ! check that all mentioned FORCE_EVAL sections are actually present
229 4 : ncontacts = SIZE(negf_control%contacts)
230 :
231 12 : DO icontact = 1, ncontacts
232 12 : IF (negf_control%contacts(icontact)%force_env_index > n_force_env) THEN
233 0 : WRITE (contact_str, '(I11)') icontact
234 0 : WRITE (force_env_str, '(I11)') negf_control%contacts(icontact)%force_env_index
235 0 : WRITE (n_force_env_str, '(I11)') n_force_env
236 :
237 : CALL cp_abort(__LOCATION__, &
238 : "Contact number "//TRIM(ADJUSTL(contact_str))//" is linked with the FORCE_EVAL section number "// &
239 : TRIM(ADJUSTL(force_env_str))//", however only "//TRIM(ADJUSTL(n_force_env_str))// &
240 : " FORCE_EVAL sections have been found. Note that FORCE_EVAL sections are enumerated from 0"// &
241 0 : " and that the primary (0-th) section must contain all the atoms.")
242 : END IF
243 : END DO
244 :
245 : ! create basic matrices and neighbour lists for the primary force_env,
246 : ! so we know how matrix elements are actually distributed across CPUs.
247 4 : CALL qs_energies_init(qs_env, calc_forces=.FALSE.)
248 : CALL get_qs_env(qs_env, blacs_env=blacs_env, do_kpoints=do_kpoints, &
249 : matrix_s_kp=matrix_s_kp, matrix_ks_kp=matrix_ks_kp, &
250 4 : para_env=para_env, subsys=subsys, v_hartree_rspace=v_hartree_rspace)
251 :
252 4 : negf_section => section_vals_get_subs_vals(root_section, "NEGF")
253 :
254 4 : IF (do_kpoints) THEN
255 0 : CPABORT("k-points are currently not supported for device FORCE_EVAL")
256 : END IF
257 :
258 : ! stage 1: map the atoms between the device force_env and all contact force_env-s
259 80 : ALLOCATE (negf_env%contacts(ncontacts))
260 20 : ALLOCATE (map_contact(ncontacts))
261 :
262 12 : DO icontact = 1, ncontacts
263 12 : IF (negf_control%contacts(icontact)%force_env_index > 0) THEN
264 4 : CALL force_env_get(sub_force_env(negf_control%contacts(icontact)%force_env_index)%force_env, qs_env=qs_env_contact)
265 4 : CALL get_qs_env(qs_env_contact, subsys=subsys_contact)
266 :
267 : CALL negf_env_contact_init_maps(contact_env=negf_env%contacts(icontact), &
268 : contact_control=negf_control%contacts(icontact), &
269 : atom_map=map_contact(icontact)%atom_map, &
270 : eps_geometry=negf_control%eps_geometry, &
271 : subsys_device=subsys, &
272 4 : subsys_contact=subsys_contact)
273 :
274 4 : IF (negf_env%contacts(icontact)%direction_axis == 0) THEN
275 0 : WRITE (contact_str, '(I11)') icontact
276 0 : WRITE (force_env_str, '(I11)') negf_control%contacts(icontact)%force_env_index
277 : CALL cp_abort(__LOCATION__, &
278 : "One lattice vector of the contact unit cell (FORCE_EVAL section "// &
279 : TRIM(ADJUSTL(force_env_str))//") must be parallel to the direction of the contact "// &
280 0 : TRIM(ADJUSTL(contact_str))//".")
281 : END IF
282 : END IF
283 : END DO
284 :
285 : ! stage 2: obtain relevant Kohn-Sham matrix blocks for each contact (separate bulk DFT calculation)
286 12 : DO icontact = 1, ncontacts
287 12 : IF (negf_control%contacts(icontact)%force_env_index > 0) THEN
288 4 : IF (negf_control%contacts(icontact)%read_write_HS) THEN
289 : CALL negf_env_contact_read_write_hs &
290 : (icontact, sub_force_env(negf_control%contacts(icontact)%force_env_index)%force_env, &
291 0 : para_env, negf_env, sub_env, negf_control, negf_section, log_unit, is_separate=.TRUE.)
292 : ELSE
293 4 : IF (log_unit > 0) &
294 2 : WRITE (log_unit, '(/,T2,A,T70,I11,/,A)') "NEGF| Construct the Kohn-Sham matrix for the contact", icontact, &
295 4 : " from the separate bulk DFT calculation"
296 4 : CALL force_env_get(sub_force_env(negf_control%contacts(icontact)%force_env_index)%force_env, qs_env=qs_env_contact)
297 4 : CALL qs_energies(qs_env_contact, consistent_energies=.FALSE., calc_forces=.FALSE.)
298 : CALL negf_env_contact_init_matrices(contact_env=negf_env%contacts(icontact), sub_env=sub_env, &
299 4 : qs_env_contact=qs_env_contact)
300 4 : IF (log_unit > 0) WRITE (log_unit, '(/,T2,79("-"))')
301 : END IF
302 : END IF
303 : END DO
304 :
305 : ! *** obtain relevant Kohn-Sham matrix blocks for each contact with no separate FORCE_ENV ***
306 4 : is_dft_entire = .FALSE.
307 12 : DO icontact = 1, ncontacts
308 12 : IF (negf_control%contacts(icontact)%force_env_index <= 0) THEN
309 4 : IF (negf_control%contacts(icontact)%read_write_HS) THEN
310 : CALL negf_env_contact_init_matrices_gamma(contact_env=negf_env%contacts(icontact), &
311 : contact_control=negf_control%contacts(icontact), &
312 : sub_env=sub_env, qs_env=qs_env, &
313 0 : eps_geometry=negf_control%eps_geometry)
314 : CALL negf_env_contact_read_write_hs(icontact, force_env, para_env, negf_env, sub_env, negf_control, negf_section, &
315 0 : log_unit, is_separate=.FALSE., is_dft_entire=is_dft_entire)
316 : ELSE
317 4 : IF (log_unit > 0) &
318 2 : WRITE (log_unit, '(/,T2,A,T70,I11,/,A)') "NEGF| Construct the Kohn-Sham matrix for the contact", icontact, &
319 4 : " from the entire system bulk DFT calculation"
320 4 : IF (.NOT. is_dft_entire) CALL qs_energies(qs_env, consistent_energies=.FALSE., calc_forces=.FALSE.)
321 4 : is_dft_entire = .TRUE.
322 : CALL negf_env_contact_init_matrices_gamma(contact_env=negf_env%contacts(icontact), &
323 : contact_control=negf_control%contacts(icontact), &
324 : sub_env=sub_env, qs_env=qs_env, &
325 4 : eps_geometry=negf_control%eps_geometry)
326 4 : IF (log_unit > 0) WRITE (log_unit, '(/,T2,79("-"))')
327 : END IF
328 : END IF
329 : END DO
330 :
331 : ! stage 3: obtain an initial KS-matrix for the scattering region
332 4 : IF (log_unit > 0) &
333 2 : WRITE (log_unit, '(/,T2,A,T70)') "NEGF| Construct the Kohn-Sham matrix for the scattering region"
334 4 : IF (negf_control%read_write_HS) THEN
335 : CALL negf_env_scatt_read_write_hs(force_env, para_env, negf_env, sub_env, negf_control, negf_section, log_unit, &
336 0 : is_dft_entire=is_dft_entire)
337 : ELSE
338 4 : IF (.NOT. is_dft_entire) THEN
339 2 : CALL qs_energies(qs_env, consistent_energies=.FALSE., calc_forces=.FALSE.)
340 2 : is_dft_entire = .TRUE.
341 : END IF
342 : ! extract device-related matrix blocks
343 4 : CALL negf_env_device_init_matrices(negf_env, negf_control, sub_env, qs_env)
344 : END IF
345 4 : IF (log_unit > 0) WRITE (log_unit, '(/,T2,79("-"))')
346 :
347 4 : negf_control%is_dft_entire = is_dft_entire
348 :
349 : ! electron density mixing;
350 : ! the input section below should be consistent with the subroutine create_negf_section()
351 4 : NULLIFY (negf_env%mixing_storage)
352 4 : CALL section_vals_val_get(negf_mixing_section, "METHOD", i_val=negf_env%mixing_method)
353 :
354 4 : CALL get_qs_env(qs_env, dft_control=dft_control)
355 16 : ALLOCATE (negf_env%mixing_storage)
356 : CALL mixing_storage_create(negf_env%mixing_storage, negf_mixing_section, &
357 4 : negf_env%mixing_method, dft_control%qs_control%cutoff)
358 :
359 4 : CALL timestop(handle)
360 16 : END SUBROUTINE negf_env_create
361 :
362 : ! **************************************************************************************************
363 : !> \brief Establish mapping between the primary and the contact force environments
364 : !> \param contact_env NEGF environment for the given contact (modified on exit)
365 : !> \param contact_control NEGF control
366 : !> \param atom_map atomic map
367 : !> \param eps_geometry accuracy in mapping atoms between different force environments
368 : !> \param subsys_device QuickStep subsystem of the device force environment
369 : !> \param subsys_contact QuickStep subsystem of the contact force environment
370 : !> \author Sergey Chulkov
371 : ! **************************************************************************************************
372 4 : SUBROUTINE negf_env_contact_init_maps(contact_env, contact_control, atom_map, &
373 : eps_geometry, subsys_device, subsys_contact)
374 : TYPE(negf_env_contact_type), INTENT(inout) :: contact_env
375 : TYPE(negf_control_contact_type), INTENT(in) :: contact_control
376 : TYPE(negf_atom_map_type), ALLOCATABLE, &
377 : DIMENSION(:), INTENT(inout) :: atom_map
378 : REAL(kind=dp), INTENT(in) :: eps_geometry
379 : TYPE(qs_subsys_type), POINTER :: subsys_device, subsys_contact
380 :
381 : CHARACTER(LEN=*), PARAMETER :: routineN = 'negf_env_contact_init_maps'
382 :
383 : INTEGER :: handle, natoms
384 :
385 4 : CALL timeset(routineN, handle)
386 :
387 : CALL contact_direction_vector(contact_env%origin, &
388 : contact_env%direction_vector, &
389 : contact_env%origin_bias, &
390 : contact_env%direction_vector_bias, &
391 : contact_control%atomlist_screening, &
392 : contact_control%atomlist_bulk, &
393 4 : subsys_device)
394 :
395 4 : contact_env%direction_axis = contact_direction_axis(contact_env%direction_vector, subsys_contact, eps_geometry)
396 :
397 4 : IF (contact_env%direction_axis /= 0) THEN
398 4 : natoms = SIZE(contact_control%atomlist_bulk)
399 56 : ALLOCATE (atom_map(natoms))
400 :
401 : ! map atom listed in 'contact_control%atomlist_bulk' to the corresponding atom/cell replica from the contact force_env
402 : CALL negf_map_atomic_indices(atom_map=atom_map, &
403 : atom_list=contact_control%atomlist_bulk, &
404 : subsys_device=subsys_device, &
405 : subsys_contact=subsys_contact, &
406 4 : eps_geometry=eps_geometry)
407 :
408 : ! list atoms from 'contact_control%atomlist_bulk' which belong to
409 : ! the primary unit cell of the bulk region for the given contact
410 : CALL list_atoms_in_bulk_primary_unit_cell(atomlist_cell0=contact_env%atomlist_cell0, &
411 : atom_map_cell0=contact_env%atom_map_cell0, &
412 : atomlist_bulk=contact_control%atomlist_bulk, &
413 : atom_map=atom_map, &
414 : origin=contact_env%origin, &
415 : direction_vector=contact_env%direction_vector, &
416 : direction_axis=contact_env%direction_axis, &
417 4 : subsys_device=subsys_device)
418 :
419 : ! secondary unit cell
420 : CALL list_atoms_in_bulk_secondary_unit_cell(atomlist_cell1=contact_env%atomlist_cell1, &
421 : atom_map_cell1=contact_env%atom_map_cell1, &
422 : atomlist_bulk=contact_control%atomlist_bulk, &
423 : atom_map=atom_map, &
424 : origin=contact_env%origin, &
425 : direction_vector=contact_env%direction_vector, &
426 : direction_axis=contact_env%direction_axis, &
427 4 : subsys_device=subsys_device)
428 : END IF
429 :
430 4 : CALL timestop(handle)
431 4 : END SUBROUTINE negf_env_contact_init_maps
432 :
433 : ! **************************************************************************************************
434 : !> \brief Reading and writing of the electrode Hamiltonian and overlap matrices from/to a file.
435 : !> \param icontact ...
436 : !> \param el_force_env ...
437 : !> \param para_env ...
438 : !> \param negf_env ...
439 : !> \param sub_env ...
440 : !> \param negf_control ...
441 : !> \param negf_section ...
442 : !> \param log_unit ...
443 : !> \param is_separate ...
444 : !> \param is_dft_entire ...
445 : !> \par History
446 : !> * 12.2025 created [Dmitry Ryndyk]
447 : ! **************************************************************************************************
448 0 : SUBROUTINE negf_env_contact_read_write_hs(icontact, el_force_env, para_env, negf_env, sub_env, negf_control, &
449 : negf_section, log_unit, is_separate, is_dft_entire)
450 : INTEGER :: icontact
451 : TYPE(force_env_type), POINTER :: el_force_env
452 : TYPE(mp_para_env_type), POINTER :: para_env
453 : TYPE(negf_env_type), INTENT(inout) :: negf_env
454 : TYPE(negf_subgroup_env_type), INTENT(in) :: sub_env
455 : TYPE(negf_control_type), POINTER :: negf_control
456 : TYPE(section_vals_type), POINTER :: negf_section
457 : INTEGER, INTENT(in) :: log_unit
458 : LOGICAL, INTENT(in) :: is_separate
459 : LOGICAL, INTENT(inout), OPTIONAL :: is_dft_entire
460 :
461 : CHARACTER(len=*), PARAMETER :: routineN = 'negf_env_contact_read_write_hs'
462 :
463 : CHARACTER(len=default_path_length) :: filename_h00_1, filename_h00_2, &
464 : filename_h01_1, filename_h01_2, &
465 : filename_s00, filename_s01
466 : INTEGER :: handle, ispin, ncol, nrow, nspins, &
467 : print_unit
468 : LOGICAL :: exist, exist_all
469 0 : REAL(KIND=dp), ALLOCATABLE, DIMENSION(:, :) :: target_m
470 : TYPE(cp_fm_struct_type), POINTER :: fm_struct
471 : TYPE(cp_logger_type), POINTER :: logger
472 : TYPE(dft_control_type), POINTER :: dft_control
473 : TYPE(qs_environment_type), POINTER :: qs_env_contact
474 : TYPE(qs_subsys_type), POINTER :: subsys
475 :
476 0 : CALL timeset(routineN, handle)
477 0 : logger => cp_get_default_logger()
478 :
479 0 : CALL force_env_get(el_force_env, qs_env=qs_env_contact)
480 0 : CALL get_qs_env(qs_env_contact, dft_control=dft_control, subsys=subsys)
481 0 : nspins = dft_control%nspins
482 :
483 0 : IF (log_unit > 0) WRITE (log_unit, '(/,T2,A,T70,I11)') &
484 0 : "NEGF| Construct the Kohn-Sham matrix for the contact", icontact
485 :
486 : ! Check that the files exist.
487 : ! ispin=0 is used to show nspins=1
488 0 : exist_all = .TRUE.
489 0 : IF (para_env%is_source()) THEN
490 0 : CALL negf_restart_file_name(filename_s00, exist, negf_section, logger, icontact, s00=.TRUE.)
491 0 : IF (.NOT. exist) THEN
492 : CALL cp_warn(__LOCATION__, &
493 : "User requested to read the overlap matrix from the file named: "// &
494 0 : TRIM(filename_s00)//". This file does not exist. The file will be created.")
495 0 : exist_all = .FALSE.
496 : END IF
497 0 : CALL negf_restart_file_name(filename_s01, exist, negf_section, logger, icontact, s01=.TRUE.)
498 0 : IF (.NOT. exist) THEN
499 : CALL cp_warn(__LOCATION__, &
500 : "User requested to read the overlap matrix from the file named: "// &
501 0 : TRIM(filename_s01)//". This file does not exist. The file will be created.")
502 0 : exist_all = .FALSE.
503 : END IF
504 0 : IF (nspins == 1) THEN
505 0 : CALL negf_restart_file_name(filename_h00_1, exist, negf_section, logger, icontact, ispin=0, h00=.TRUE.)
506 0 : IF (.NOT. exist) THEN
507 : CALL cp_warn(__LOCATION__, &
508 : "User requested to read the Hamiltonian matrix from the file named: "// &
509 0 : TRIM(filename_h00_1)//". This file does not exist. The file will be created.")
510 0 : exist_all = .FALSE.
511 : END IF
512 0 : CALL negf_restart_file_name(filename_h01_1, exist, negf_section, logger, icontact, ispin=0, h01=.TRUE.)
513 0 : IF (.NOT. exist) THEN
514 : CALL cp_warn(__LOCATION__, &
515 : "User requested to read the Hamiltonian matrix from the file named: "// &
516 0 : TRIM(filename_h01_1)//". This file does not exist. The file will be created.")
517 0 : exist_all = .FALSE.
518 : END IF
519 : END IF
520 0 : IF (nspins == 2) THEN
521 0 : CALL negf_restart_file_name(filename_h00_1, exist, negf_section, logger, icontact, ispin=1, h00=.TRUE.)
522 0 : IF (.NOT. exist) THEN
523 : CALL cp_warn(__LOCATION__, &
524 : "User requested to read the Hamiltonian matrix from the file named: "// &
525 0 : TRIM(filename_h00_1)//". This file does not exist. The file will be created.")
526 0 : exist_all = .FALSE.
527 : END IF
528 0 : CALL negf_restart_file_name(filename_h01_1, exist, negf_section, logger, icontact, ispin=1, h01=.TRUE.)
529 0 : IF (.NOT. exist) THEN
530 : CALL cp_warn(__LOCATION__, &
531 : "User requested to read tthe Hamiltonian matrix from the file named: "// &
532 0 : TRIM(filename_h01_1)//". This file does not exist. The file will be created.")
533 0 : exist_all = .FALSE.
534 : END IF
535 0 : CALL negf_restart_file_name(filename_h00_2, exist, negf_section, logger, icontact, ispin=2, h00=.TRUE.)
536 0 : IF (.NOT. exist) THEN
537 : CALL cp_warn(__LOCATION__, &
538 : "User requested to read the Hamiltonian matrix from the file named: "// &
539 0 : TRIM(filename_h00_2)//". This file does not exist. The file will be created.")
540 0 : exist_all = .FALSE.
541 : END IF
542 0 : CALL negf_restart_file_name(filename_h01_2, exist, negf_section, logger, icontact, ispin=2, h01=.TRUE.)
543 0 : IF (.NOT. exist) THEN
544 : CALL cp_warn(__LOCATION__, &
545 : "User requested to read the Hamiltonian matrix from the file named: "// &
546 0 : TRIM(filename_h01_2)//". This file does not exist. The file will be created.")
547 0 : exist_all = .FALSE.
548 : END IF
549 : END IF
550 : END IF
551 0 : CALL para_env%bcast(exist_all)
552 :
553 0 : IF (exist_all) THEN
554 :
555 0 : negf_control%contacts(icontact)%is_restart = .TRUE.
556 0 : IF (log_unit > 0) THEN
557 0 : WRITE (log_unit, '(/,T2,A)') "User requested to read the Hamiltonian and overlap matrices from files."
558 0 : WRITE (log_unit, '(T2,A)') "All restart files exist."
559 : END IF
560 :
561 : ! ++ create matrices: s_00, s_01, h_00, h_01
562 0 : IF (para_env%is_source()) THEN
563 : CALL open_file(file_name=filename_s00, file_status="OLD", &
564 : file_form="FORMATTED", file_action="READ", &
565 0 : file_position="REWIND", unit_number=print_unit)
566 0 : READ (print_unit, *) nrow, ncol
567 0 : CALL close_file(print_unit)
568 : END IF
569 0 : CALL para_env%bcast(nrow)
570 0 : CALL para_env%bcast(ncol)
571 0 : NULLIFY (fm_struct)
572 0 : CALL cp_fm_struct_create(fm_struct, nrow_global=nrow, ncol_global=ncol, context=sub_env%blacs_env)
573 0 : ALLOCATE (negf_env%contacts(icontact)%s_00, negf_env%contacts(icontact)%s_01)
574 0 : CALL cp_fm_create(negf_env%contacts(icontact)%s_00, fm_struct)
575 0 : CALL cp_fm_create(negf_env%contacts(icontact)%s_01, fm_struct)
576 0 : ALLOCATE (negf_env%contacts(icontact)%h_00(nspins), negf_env%contacts(icontact)%h_01(nspins))
577 0 : DO ispin = 1, nspins
578 0 : CALL cp_fm_create(negf_env%contacts(icontact)%h_00(ispin), fm_struct)
579 0 : CALL cp_fm_create(negf_env%contacts(icontact)%h_01(ispin), fm_struct)
580 : END DO
581 0 : CALL cp_fm_struct_release(fm_struct)
582 :
583 0 : ALLOCATE (target_m(nrow, ncol))
584 0 : IF (para_env%is_source()) CALL negf_read_matrix_from_file(filename_s00, target_m)
585 0 : CALL para_env%bcast(target_m)
586 0 : CALL cp_fm_set_submatrix(negf_env%contacts(icontact)%s_00, target_m)
587 0 : IF (log_unit > 0) WRITE (log_unit, '(T2,A)') "S_00 is read from "//TRIM(filename_s00)
588 0 : IF (para_env%is_source()) CALL negf_read_matrix_from_file(filename_s01, target_m)
589 0 : CALL para_env%bcast(target_m)
590 0 : CALL cp_fm_set_submatrix(negf_env%contacts(icontact)%s_01, target_m)
591 0 : IF (log_unit > 0) WRITE (log_unit, '(T2,A)') "S_01 is read from "//TRIM(filename_s01)
592 0 : IF (nspins == 1) THEN
593 0 : IF (para_env%is_source()) CALL negf_read_matrix_from_file(filename_h00_1, target_m)
594 0 : CALL para_env%bcast(target_m)
595 0 : CALL cp_fm_set_submatrix(negf_env%contacts(icontact)%h_00(1), target_m)
596 0 : IF (log_unit > 0) WRITE (log_unit, '(T2,A)') "H_00 is read from "//TRIM(filename_h00_1)
597 0 : IF (para_env%is_source()) CALL negf_read_matrix_from_file(filename_h01_1, target_m)
598 0 : CALL para_env%bcast(target_m)
599 0 : CALL cp_fm_set_submatrix(negf_env%contacts(icontact)%h_01(1), target_m)
600 0 : IF (log_unit > 0) WRITE (log_unit, '(T2,A)') "H_01 is read from "//TRIM(filename_H01_1)
601 : END IF
602 0 : IF (nspins == 2) THEN
603 0 : IF (para_env%is_source()) CALL negf_read_matrix_from_file(filename_h00_1, target_m)
604 0 : CALL para_env%bcast(target_m)
605 0 : CALL cp_fm_set_submatrix(negf_env%contacts(icontact)%h_00(1), target_m)
606 0 : IF (log_unit > 0) WRITE (log_unit, '(T2,A)') "H_00 is read from "//TRIM(filename_h00_1)//" for spin 1"
607 0 : IF (para_env%is_source()) CALL negf_read_matrix_from_file(filename_h01_1, target_m)
608 0 : CALL para_env%bcast(target_m)
609 0 : CALL cp_fm_set_submatrix(negf_env%contacts(icontact)%h_01(1), target_m)
610 0 : IF (log_unit > 0) WRITE (log_unit, '(T2,A)') "H_01 is read from "//TRIM(filename_H01_1)//" for spin 1"
611 0 : IF (para_env%is_source()) CALL negf_read_matrix_from_file(filename_h00_2, target_m)
612 0 : CALL para_env%bcast(target_m)
613 0 : CALL cp_fm_set_submatrix(negf_env%contacts(icontact)%h_00(2), target_m)
614 0 : IF (log_unit > 0) WRITE (log_unit, '(T2,A)') "H_00 is read from "//TRIM(filename_h00_2)//" for spin 2"
615 0 : IF (para_env%is_source()) CALL negf_read_matrix_from_file(filename_h01_2, target_m)
616 0 : CALL para_env%bcast(target_m)
617 0 : CALL cp_fm_set_submatrix(negf_env%contacts(icontact)%h_01(2), target_m)
618 0 : IF (log_unit > 0) WRITE (log_unit, '(T2,A)') "H_01 is read from "//TRIM(filename_H01_2)//" for spin 2"
619 : END IF
620 0 : DEALLOCATE (target_m)
621 :
622 : ELSE
623 :
624 0 : IF (log_unit > 0) WRITE (log_unit, '(T2,A)') &
625 0 : "Some restart files do not exist. ALL restart files will be recalculated!"
626 :
627 0 : IF (is_separate) THEN
628 0 : IF (log_unit > 0) WRITE (log_unit, '(/,T2,A,T70,I11,/,A)') &
629 0 : "Construct the Kohn-Sham matrix from from the separate bulk DFT calculation"
630 0 : CALL qs_energies(qs_env_contact, consistent_energies=.FALSE., calc_forces=.FALSE.)
631 : CALL negf_env_contact_init_matrices(contact_env=negf_env%contacts(icontact), sub_env=sub_env, &
632 0 : qs_env_contact=qs_env_contact)
633 : ELSE
634 0 : IF (log_unit > 0) WRITE (log_unit, '(/,T2,A,T70,I11,/,A)') &
635 0 : "Construct the Kohn-Sham matrix from the entire system bulk DFT calculation"
636 0 : negf_control%contacts(icontact)%read_write_HS = .FALSE.
637 0 : IF (.NOT. is_dft_entire) CALL qs_energies(qs_env_contact, consistent_energies=.FALSE., calc_forces=.FALSE.)
638 : CALL negf_env_contact_init_matrices_gamma(contact_env=negf_env%contacts(icontact), &
639 : contact_control=negf_control%contacts(icontact), &
640 : sub_env=sub_env, qs_env=qs_env_contact, &
641 0 : eps_geometry=negf_control%eps_geometry)
642 0 : negf_control%contacts(icontact)%read_write_HS = .TRUE.
643 0 : is_dft_entire = .TRUE.
644 : END IF
645 :
646 0 : CALL cp_fm_get_info(negf_env%contacts(icontact)%s_00, nrow_global=nrow)
647 0 : ALLOCATE (target_m(nrow, nrow))
648 0 : CALL cp_fm_get_submatrix(negf_env%contacts(icontact)%s_00, target_m)
649 0 : IF (para_env%is_source()) CALL negf_print_matrix_to_file(filename_s00, target_m)
650 0 : IF (log_unit > 0) WRITE (log_unit, '(/,T2,A)') "S_00 is saved to "//TRIM(filename_s00)
651 0 : CALL cp_fm_get_submatrix(negf_env%contacts(icontact)%s_01, target_m)
652 0 : IF (para_env%is_source()) CALL negf_print_matrix_to_file(filename_s01, target_m)
653 0 : IF (log_unit > 0) WRITE (log_unit, '(T2,A)') "S_01 is saved to "//TRIM(filename_s01)
654 0 : IF (nspins == 1) THEN
655 0 : CALL cp_fm_get_submatrix(negf_env%contacts(icontact)%h_00(1), target_m)
656 0 : IF (para_env%is_source()) CALL negf_print_matrix_to_file(filename_h00_1, target_m)
657 0 : IF (log_unit > 0) WRITE (log_unit, '(T2,A)') "H_00 is saved to "//TRIM(filename_h00_1)
658 0 : CALL cp_fm_get_submatrix(negf_env%contacts(icontact)%h_01(1), target_m)
659 0 : IF (para_env%is_source()) CALL negf_print_matrix_to_file(filename_h01_1, target_m)
660 0 : IF (log_unit > 0) WRITE (log_unit, '(T2,A)') "H_01 is saved to "//TRIM(filename_h01_1)
661 : END IF
662 0 : IF (nspins == 2) THEN
663 0 : CALL cp_fm_get_submatrix(negf_env%contacts(icontact)%h_00(1), target_m)
664 0 : IF (para_env%is_source()) CALL negf_print_matrix_to_file(filename_h00_1, target_m)
665 0 : IF (log_unit > 0) WRITE (log_unit, '(T2,A)') "H_00 is saved to "//TRIM(filename_h00_1)//" for spin 1"
666 0 : CALL cp_fm_get_submatrix(negf_env%contacts(icontact)%h_01(1), target_m)
667 0 : IF (para_env%is_source()) CALL negf_print_matrix_to_file(filename_h01_1, target_m)
668 0 : IF (log_unit > 0) WRITE (log_unit, '(T2,A)') "H_01 is saved to "//TRIM(filename_h01_1)//" for spin 1"
669 0 : CALL cp_fm_get_submatrix(negf_env%contacts(icontact)%h_00(2), target_m)
670 0 : IF (para_env%is_source()) CALL negf_print_matrix_to_file(filename_h00_2, target_m)
671 0 : IF (log_unit > 0) WRITE (log_unit, '(T2,A)') "H_00 is saved to "//TRIM(filename_h00_2)//" for spin 2"
672 0 : CALL cp_fm_get_submatrix(negf_env%contacts(icontact)%h_01(2), target_m)
673 0 : IF (para_env%is_source()) CALL negf_print_matrix_to_file(filename_h01_2, target_m)
674 0 : IF (log_unit > 0) WRITE (log_unit, '(T2,A)') "H_01 is saved to "//TRIM(filename_h01_2)//" for spin 2"
675 : END IF
676 0 : DEALLOCATE (target_m)
677 :
678 0 : negf_control%write_common_restart_file = .TRUE.
679 :
680 : END IF
681 :
682 0 : IF (log_unit > 0) WRITE (log_unit, '(/,T2,79("-"))')
683 :
684 0 : CALL timestop(handle)
685 0 : END SUBROUTINE negf_env_contact_read_write_hs
686 :
687 : ! **************************************************************************************************
688 : !> \brief Extract relevant matrix blocks for the given contact.
689 : !> \param contact_env NEGF environment for the contact (modified on exit)
690 : !> \param sub_env NEGF parallel (sub)group environment
691 : !> \param qs_env_contact QuickStep environment for the contact force environment
692 : !> \par History
693 : !> * 10.2017 created [Sergey Chulkov]
694 : !> * 10.2025 The subroutine is essentially modified. New functionality of negf_copy_contact_matrix.
695 : !> [Dmitry Ryndyk]
696 : ! **************************************************************************************************
697 4 : SUBROUTINE negf_env_contact_init_matrices(contact_env, sub_env, qs_env_contact)
698 : TYPE(negf_env_contact_type), INTENT(inout) :: contact_env
699 : TYPE(negf_subgroup_env_type), INTENT(in) :: sub_env
700 : TYPE(qs_environment_type), POINTER :: qs_env_contact
701 :
702 : CHARACTER(LEN=*), PARAMETER :: routineN = 'negf_env_contact_init_matrices'
703 :
704 : INTEGER :: handle, iatom, ispin, nao, natoms, &
705 : nimages, nspins
706 4 : INTEGER, ALLOCATABLE, DIMENSION(:) :: atom_list0, atom_list1
707 4 : INTEGER, ALLOCATABLE, DIMENSION(:, :) :: index_to_cell
708 4 : INTEGER, DIMENSION(:, :, :), POINTER :: cell_to_index
709 : LOGICAL :: do_kpoints
710 : TYPE(cp_fm_struct_type), POINTER :: fm_struct
711 4 : TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matkp
712 4 : TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: matrix_ks_kp, matrix_s_kp, rho_ao_kp
713 : TYPE(dft_control_type), POINTER :: dft_control
714 : TYPE(kpoint_type), POINTER :: kpoints
715 : TYPE(mp_para_env_type), POINTER :: para_env
716 : TYPE(qs_rho_type), POINTER :: rho_struct
717 : TYPE(qs_subsys_type), POINTER :: subsys
718 :
719 4 : CALL timeset(routineN, handle)
720 :
721 : CALL get_qs_env(qs_env_contact, &
722 : dft_control=dft_control, &
723 : do_kpoints=do_kpoints, &
724 : kpoints=kpoints, &
725 : matrix_ks_kp=matrix_ks_kp, &
726 : matrix_s_kp=matrix_s_kp, &
727 : para_env=para_env, &
728 : rho=rho_struct, &
729 4 : subsys=subsys)
730 4 : CALL qs_rho_get(rho_struct, rho_ao_kp=rho_ao_kp)
731 :
732 4 : CALL negf_homo_energy_estimate(contact_env%homo_energy, qs_env_contact)
733 :
734 4 : natoms = SIZE(contact_env%atomlist_cell0)
735 12 : ALLOCATE (atom_list0(natoms))
736 20 : DO iatom = 1, natoms
737 16 : atom_list0(iatom) = contact_env%atom_map_cell0(iatom)%iatom
738 :
739 : ! with no k-points there is one-to-one correspondence between the primary unit cell
740 : ! of the contact force_env and the first contact unit cell of the device force_env
741 68 : IF (SUM(ABS(contact_env%atom_map_cell0(iatom)%cell(:))) > 0) THEN
742 0 : CPABORT("NEGF K-points are not currently supported")
743 : END IF
744 : END DO
745 :
746 4 : CPASSERT(SIZE(contact_env%atomlist_cell1) == natoms)
747 8 : ALLOCATE (atom_list1(natoms))
748 20 : DO iatom = 1, natoms
749 20 : atom_list1(iatom) = contact_env%atom_map_cell1(iatom)%iatom
750 : END DO
751 :
752 4 : nspins = dft_control%nspins
753 4 : nimages = dft_control%nimages
754 :
755 4 : IF (do_kpoints) THEN
756 4 : CALL get_kpoint_info(kpoints, cell_to_index=cell_to_index)
757 : ELSE
758 0 : ALLOCATE (cell_to_index(0:0, 0:0, 0:0))
759 0 : cell_to_index(0, 0, 0) = 1
760 : END IF
761 :
762 12 : ALLOCATE (index_to_cell(3, nimages))
763 4 : CALL invert_cell_to_index(cell_to_index, nimages, index_to_cell)
764 4 : IF (.NOT. do_kpoints) DEALLOCATE (cell_to_index)
765 :
766 4 : NULLIFY (fm_struct)
767 4 : nao = number_of_atomic_orbitals(subsys, atom_list0)
768 4 : CALL cp_fm_struct_create(fm_struct, nrow_global=nao, ncol_global=nao, context=sub_env%blacs_env)
769 :
770 : ! ++ create matrices: s_00, s_01
771 4 : ALLOCATE (contact_env%s_00, contact_env%s_01)
772 4 : CALL cp_fm_create(contact_env%s_00, fm_struct)
773 4 : CALL cp_fm_create(contact_env%s_01, fm_struct)
774 :
775 : ! ++ create matrices: h_00, h_01, rho_00, rho_01
776 24 : ALLOCATE (contact_env%h_00(nspins), contact_env%h_01(nspins))
777 20 : ALLOCATE (contact_env%rho_00(nspins), contact_env%rho_01(nspins))
778 8 : DO ispin = 1, nspins
779 4 : CALL cp_fm_create(contact_env%h_00(ispin), fm_struct)
780 4 : CALL cp_fm_create(contact_env%h_01(ispin), fm_struct)
781 4 : CALL cp_fm_create(contact_env%rho_00(ispin), fm_struct)
782 8 : CALL cp_fm_create(contact_env%rho_01(ispin), fm_struct)
783 : END DO
784 :
785 4 : CALL cp_fm_struct_release(fm_struct)
786 :
787 : ! extract matrices: s_00, s_01
788 4 : matkp => matrix_s_kp(1, :)
789 : CALL negf_copy_contact_matrix(fm_cell0=contact_env%s_00, &
790 : fm_cell1=contact_env%s_01, &
791 : direction_axis=contact_env%direction_axis, &
792 : matrix_kp=matkp, &
793 : atom_list0=atom_list0, atom_list1=atom_list1, &
794 : subsys=subsys, mpi_comm_global=para_env, &
795 4 : kpoints=kpoints)
796 :
797 : ! extract matrices: h_00, h_01, rho_00, rho_01
798 8 : DO ispin = 1, nspins
799 4 : matkp => matrix_ks_kp(ispin, :)
800 : CALL negf_copy_contact_matrix(fm_cell0=contact_env%h_00(ispin), &
801 : fm_cell1=contact_env%h_01(ispin), &
802 : direction_axis=contact_env%direction_axis, &
803 : matrix_kp=matkp, &
804 : atom_list0=atom_list0, atom_list1=atom_list1, &
805 : subsys=subsys, mpi_comm_global=para_env, &
806 4 : kpoints=kpoints)
807 :
808 4 : matkp => rho_ao_kp(ispin, :)
809 : CALL negf_copy_contact_matrix(fm_cell0=contact_env%rho_00(ispin), &
810 : fm_cell1=contact_env%rho_01(ispin), &
811 : direction_axis=contact_env%direction_axis, &
812 : matrix_kp=matkp, &
813 : atom_list0=atom_list0, atom_list1=atom_list1, &
814 : subsys=subsys, mpi_comm_global=para_env, &
815 8 : kpoints=kpoints)
816 : END DO
817 :
818 4 : DEALLOCATE (atom_list0, atom_list1)
819 :
820 4 : CALL timestop(handle)
821 8 : END SUBROUTINE negf_env_contact_init_matrices
822 :
823 : ! **************************************************************************************************
824 : !> \brief Extract relevant matrix blocks for the given contact using the device's force environment.
825 : !> \param contact_env NEGF environment for the contact (modified on exit)
826 : !> \param contact_control NEGF control for the contact
827 : !> \param sub_env NEGF parallel (sub)group environment
828 : !> \param qs_env QuickStep environment for the device force environment
829 : !> \param eps_geometry accuracy in Cartesian coordinates
830 : !> \author Sergey Chulkov
831 : ! **************************************************************************************************
832 4 : SUBROUTINE negf_env_contact_init_matrices_gamma(contact_env, contact_control, sub_env, qs_env, eps_geometry)
833 : TYPE(negf_env_contact_type), INTENT(inout) :: contact_env
834 : TYPE(negf_control_contact_type), INTENT(in) :: contact_control
835 : TYPE(negf_subgroup_env_type), INTENT(in) :: sub_env
836 : TYPE(qs_environment_type), POINTER :: qs_env
837 : REAL(kind=dp), INTENT(in) :: eps_geometry
838 :
839 : CHARACTER(LEN=*), PARAMETER :: routineN = 'negf_env_contact_init_matrices_gamma'
840 :
841 : INTEGER :: handle, iatom, icell, ispin, nao_c, &
842 : nspins
843 : LOGICAL :: do_kpoints
844 : REAL(kind=dp), DIMENSION(2) :: r2_origin_cell
845 : REAL(kind=dp), DIMENSION(3) :: direction_vector, origin
846 : TYPE(cp_fm_struct_type), POINTER :: fm_struct
847 4 : TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: matrix_ks_kp, matrix_s_kp, rho_ao_kp
848 : TYPE(dft_control_type), POINTER :: dft_control
849 : TYPE(mp_para_env_type), POINTER :: para_env
850 4 : TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
851 : TYPE(qs_rho_type), POINTER :: rho_struct
852 : TYPE(qs_subsys_type), POINTER :: subsys
853 :
854 4 : CALL timeset(routineN, handle)
855 :
856 : CALL get_qs_env(qs_env, &
857 : dft_control=dft_control, &
858 : do_kpoints=do_kpoints, &
859 : matrix_ks_kp=matrix_ks_kp, &
860 : matrix_s_kp=matrix_s_kp, &
861 : para_env=para_env, &
862 : rho=rho_struct, &
863 4 : subsys=subsys)
864 4 : CALL qs_rho_get(rho_struct, rho_ao_kp=rho_ao_kp)
865 :
866 4 : IF (do_kpoints) THEN
867 : CALL cp_abort(__LOCATION__, &
868 0 : "K-points in device region have not been implemented yet.")
869 : END IF
870 :
871 4 : nspins = dft_control%nspins
872 :
873 4 : nao_c = number_of_atomic_orbitals(subsys, contact_control%atomlist_cell(1)%vector)
874 4 : IF (number_of_atomic_orbitals(subsys, contact_control%atomlist_cell(2)%vector) /= nao_c) THEN
875 : CALL cp_abort(__LOCATION__, &
876 : "Primary and secondary bulk contact cells should be identical "// &
877 : "in terms of the number of atoms of each kind, and their basis sets. "// &
878 0 : "No single atom, however, can be shared between these two cells.")
879 : END IF
880 :
881 4 : contact_env%homo_energy = 0.0_dp
882 :
883 : CALL contact_direction_vector(contact_env%origin, &
884 : contact_env%direction_vector, &
885 : contact_env%origin_bias, &
886 : contact_env%direction_vector_bias, &
887 : contact_control%atomlist_screening, &
888 : contact_control%atomlist_bulk, &
889 4 : subsys)
890 :
891 4 : contact_env%direction_axis = contact_direction_axis(contact_env%direction_vector, subsys, eps_geometry)
892 :
893 : ! choose the primary and secondary contact unit cells
894 4 : CALL qs_subsys_get(subsys, particle_set=particle_set)
895 :
896 16 : origin = particle_set(contact_control%atomlist_screening(1))%r
897 16 : DO iatom = 2, SIZE(contact_control%atomlist_screening)
898 52 : origin = origin + particle_set(contact_control%atomlist_screening(iatom))%r
899 : END DO
900 16 : origin = origin/REAL(SIZE(contact_control%atomlist_screening), kind=dp)
901 :
902 12 : DO icell = 1, 2
903 32 : direction_vector = particle_set(contact_control%atomlist_cell(icell)%vector(1))%r
904 32 : DO iatom = 2, SIZE(contact_control%atomlist_cell(icell)%vector)
905 104 : direction_vector = direction_vector + particle_set(contact_control%atomlist_cell(icell)%vector(iatom))%r
906 : END DO
907 32 : direction_vector = direction_vector/REAL(SIZE(contact_control%atomlist_cell(icell)%vector), kind=dp)
908 32 : direction_vector = direction_vector - origin
909 36 : r2_origin_cell(icell) = DOT_PRODUCT(direction_vector, direction_vector)
910 : END DO
911 :
912 4 : IF (ABS(r2_origin_cell(1) - r2_origin_cell(2)) < (eps_geometry*eps_geometry)) THEN
913 : ! primary and secondary bulk unit cells should not overlap;
914 : ! currently we check that they are different by at least one atom that is, indeed, not sufficient.
915 : CALL cp_abort(__LOCATION__, &
916 0 : "Primary and secondary bulk contact cells should not overlap ")
917 4 : ELSE IF (r2_origin_cell(1) < r2_origin_cell(2)) THEN
918 2 : IF (.NOT. ALLOCATED(contact_env%atomlist_cell0)) &
919 6 : ALLOCATE (contact_env%atomlist_cell0(SIZE(contact_control%atomlist_cell(1)%vector)))
920 10 : contact_env%atomlist_cell0(:) = contact_control%atomlist_cell(1)%vector(:)
921 2 : IF (.NOT. ALLOCATED(contact_env%atomlist_cell1)) &
922 6 : ALLOCATE (contact_env%atomlist_cell1(SIZE(contact_control%atomlist_cell(2)%vector)))
923 10 : contact_env%atomlist_cell1(:) = contact_control%atomlist_cell(2)%vector(:)
924 : ELSE
925 2 : IF (.NOT. ALLOCATED(contact_env%atomlist_cell0)) &
926 6 : ALLOCATE (contact_env%atomlist_cell0(SIZE(contact_control%atomlist_cell(2)%vector)))
927 10 : contact_env%atomlist_cell0(:) = contact_control%atomlist_cell(2)%vector(:)
928 2 : IF (.NOT. ALLOCATED(contact_env%atomlist_cell1)) &
929 6 : ALLOCATE (contact_env%atomlist_cell1(SIZE(contact_control%atomlist_cell(1)%vector)))
930 10 : contact_env%atomlist_cell1(:) = contact_control%atomlist_cell(1)%vector(:)
931 : END IF
932 4 : IF (.NOT. contact_control%read_write_HS) THEN
933 4 : NULLIFY (fm_struct)
934 4 : CALL cp_fm_struct_create(fm_struct, nrow_global=nao_c, ncol_global=nao_c, context=sub_env%blacs_env)
935 28 : ALLOCATE (contact_env%h_00(nspins), contact_env%h_01(nspins))
936 28 : ALLOCATE (contact_env%rho_00(nspins), contact_env%rho_01(nspins))
937 8 : DO ispin = 1, nspins
938 4 : CALL cp_fm_create(contact_env%h_00(ispin), fm_struct)
939 4 : CALL cp_fm_create(contact_env%h_01(ispin), fm_struct)
940 4 : CALL cp_fm_create(contact_env%rho_00(ispin), fm_struct)
941 8 : CALL cp_fm_create(contact_env%rho_01(ispin), fm_struct)
942 : END DO
943 4 : ALLOCATE (contact_env%s_00, contact_env%s_01)
944 4 : CALL cp_fm_create(contact_env%s_00, fm_struct)
945 4 : CALL cp_fm_create(contact_env%s_01, fm_struct)
946 4 : CALL cp_fm_struct_release(fm_struct)
947 :
948 8 : DO ispin = 1, nspins
949 : CALL negf_copy_sym_dbcsr_to_fm_submat(matrix=matrix_ks_kp(ispin, 1)%matrix, &
950 : fm=contact_env%h_00(ispin), &
951 : atomlist_row=contact_env%atomlist_cell0, &
952 : atomlist_col=contact_env%atomlist_cell0, &
953 : subsys=subsys, mpi_comm_global=para_env, &
954 4 : do_upper_diag=.TRUE., do_lower=.TRUE.)
955 : CALL negf_copy_sym_dbcsr_to_fm_submat(matrix=matrix_ks_kp(ispin, 1)%matrix, &
956 : fm=contact_env%h_01(ispin), &
957 : atomlist_row=contact_env%atomlist_cell0, &
958 : atomlist_col=contact_env%atomlist_cell1, &
959 : subsys=subsys, mpi_comm_global=para_env, &
960 4 : do_upper_diag=.TRUE., do_lower=.TRUE.)
961 :
962 : CALL negf_copy_sym_dbcsr_to_fm_submat(matrix=rho_ao_kp(ispin, 1)%matrix, &
963 : fm=contact_env%rho_00(ispin), &
964 : atomlist_row=contact_env%atomlist_cell0, &
965 : atomlist_col=contact_env%atomlist_cell0, &
966 : subsys=subsys, mpi_comm_global=para_env, &
967 4 : do_upper_diag=.TRUE., do_lower=.TRUE.)
968 : CALL negf_copy_sym_dbcsr_to_fm_submat(matrix=rho_ao_kp(ispin, 1)%matrix, &
969 : fm=contact_env%rho_01(ispin), &
970 : atomlist_row=contact_env%atomlist_cell0, &
971 : atomlist_col=contact_env%atomlist_cell1, &
972 : subsys=subsys, mpi_comm_global=para_env, &
973 8 : do_upper_diag=.TRUE., do_lower=.TRUE.)
974 : END DO
975 :
976 : CALL negf_copy_sym_dbcsr_to_fm_submat(matrix=matrix_s_kp(1, 1)%matrix, &
977 : fm=contact_env%s_00, &
978 : atomlist_row=contact_env%atomlist_cell0, &
979 : atomlist_col=contact_env%atomlist_cell0, &
980 : subsys=subsys, mpi_comm_global=para_env, &
981 4 : do_upper_diag=.TRUE., do_lower=.TRUE.)
982 : CALL negf_copy_sym_dbcsr_to_fm_submat(matrix=matrix_s_kp(1, 1)%matrix, &
983 : fm=contact_env%s_01, &
984 : atomlist_row=contact_env%atomlist_cell0, &
985 : atomlist_col=contact_env%atomlist_cell1, &
986 : subsys=subsys, mpi_comm_global=para_env, &
987 4 : do_upper_diag=.TRUE., do_lower=.TRUE.)
988 : END IF
989 4 : CALL timestop(handle)
990 4 : END SUBROUTINE negf_env_contact_init_matrices_gamma
991 :
992 : ! **************************************************************************************************
993 : !> \brief Reading and writing of the electrode Hamiltonian and overlap matrices from/to a file.
994 : !> \param force_env ...
995 : !> \param para_env ...
996 : !> \param negf_env ...
997 : !> \param sub_env ...
998 : !> \param negf_control ...
999 : !> \param negf_section ...
1000 : !> \param log_unit ...
1001 : !> \param is_dft_entire ...
1002 : !> \par History
1003 : !> * 01.2026 created [Dmitry Ryndyk]
1004 : ! **************************************************************************************************
1005 0 : SUBROUTINE negf_env_scatt_read_write_hs(force_env, para_env, negf_env, sub_env, negf_control, negf_section, &
1006 : log_unit, is_dft_entire)
1007 : TYPE(force_env_type), POINTER :: force_env
1008 : TYPE(mp_para_env_type), POINTER :: para_env
1009 : TYPE(negf_env_type), INTENT(inout) :: negf_env
1010 : TYPE(negf_subgroup_env_type), INTENT(in) :: sub_env
1011 : TYPE(negf_control_type), POINTER :: negf_control
1012 : TYPE(section_vals_type), POINTER :: negf_section
1013 : INTEGER, INTENT(in) :: log_unit
1014 : LOGICAL, INTENT(inout), OPTIONAL :: is_dft_entire
1015 :
1016 : CHARACTER(len=*), PARAMETER :: routineN = 'negf_env_scatt_read_write_hs'
1017 :
1018 : CHARACTER(len=default_path_length) :: filename_h_1, filename_h_2, filename_s
1019 : CHARACTER(len=default_path_length), ALLOCATABLE, &
1020 0 : DIMENSION(:) :: filename_hc_1, filename_hc_2, filename_sc
1021 : INTEGER :: handle, icontact, ispin, ncol_s, &
1022 : ncol_sc, ncontacts, nrow_s, nrow_sc, &
1023 : nspins, print_unit
1024 : LOGICAL :: exist, exist_all
1025 0 : REAL(KIND=dp), ALLOCATABLE, DIMENSION(:, :) :: target_m
1026 : TYPE(cp_fm_struct_type), POINTER :: fm_struct
1027 : TYPE(cp_logger_type), POINTER :: logger
1028 : TYPE(dft_control_type), POINTER :: dft_control
1029 : TYPE(qs_environment_type), POINTER :: qs_env
1030 : TYPE(qs_subsys_type), POINTER :: subsys
1031 :
1032 0 : CALL timeset(routineN, handle)
1033 0 : logger => cp_get_default_logger()
1034 :
1035 0 : CALL force_env_get(force_env, qs_env=qs_env)
1036 0 : CALL get_qs_env(qs_env, dft_control=dft_control, subsys=subsys)
1037 0 : ncontacts = SIZE(negf_control%contacts)
1038 0 : nspins = dft_control%nspins
1039 0 : ALLOCATE (filename_sc(ncontacts), filename_hc_1(ncontacts), filename_hc_2(ncontacts))
1040 :
1041 : ! Check that the files exist.
1042 : ! ispin=0 is used to show nspins=1
1043 0 : exist_all = .TRUE.
1044 0 : IF (para_env%is_source()) THEN
1045 0 : CALL negf_restart_file_name(filename_s, exist, negf_section, logger, s=.TRUE.)
1046 0 : IF (.NOT. exist) THEN
1047 : CALL cp_warn(__LOCATION__, &
1048 : "User requested to read the overlap matrix from the file named: "// &
1049 0 : TRIM(filename_s)//". This file does not exist. The file will be created.")
1050 0 : exist_all = .FALSE.
1051 : END IF
1052 0 : IF (nspins == 1) THEN
1053 0 : CALL negf_restart_file_name(filename_h_1, exist, negf_section, logger, ispin=0, h=.TRUE.)
1054 0 : IF (.NOT. exist) THEN
1055 : CALL cp_warn(__LOCATION__, &
1056 : "User requested to read the Hamiltonian matrix from the file named: "// &
1057 0 : TRIM(filename_h_1)//". This file does not exist. The file will be created.")
1058 0 : exist_all = .FALSE.
1059 : END IF
1060 : END IF
1061 0 : IF (nspins == 2) THEN
1062 0 : CALL negf_restart_file_name(filename_h_1, exist, negf_section, logger, ispin=1, h=.TRUE.)
1063 0 : IF (.NOT. exist) THEN
1064 : CALL cp_warn(__LOCATION__, &
1065 : "User requested to read the Hamiltonian matrix from the file named: "// &
1066 0 : TRIM(filename_h_1)//". This file does not exist. The file will be created.")
1067 0 : exist_all = .FALSE.
1068 : END IF
1069 0 : CALL negf_restart_file_name(filename_h_2, exist, negf_section, logger, ispin=2, h=.TRUE.)
1070 0 : IF (.NOT. exist) THEN
1071 : CALL cp_warn(__LOCATION__, &
1072 : "User requested to read the Hamiltonian matrix from the file named: "// &
1073 0 : TRIM(filename_h_2)//". This file does not exist. The file will be created.")
1074 0 : exist_all = .FALSE.
1075 : END IF
1076 : END IF
1077 0 : DO icontact = 1, ncontacts
1078 0 : CALL negf_restart_file_name(filename_sc(icontact), exist, negf_section, logger, icontact=icontact, sc=.TRUE.)
1079 0 : IF (.NOT. exist) THEN
1080 : CALL cp_warn(__LOCATION__, &
1081 : "User requested to read the overlap matrix from the file named: "// &
1082 0 : TRIM(filename_sc(icontact))//". This file does not exist. The file will be created.")
1083 0 : exist_all = .FALSE.
1084 : END IF
1085 0 : IF (nspins == 1) THEN
1086 : CALL negf_restart_file_name(filename_hc_1(icontact), exist, negf_section, logger, icontact=icontact, &
1087 0 : ispin=0, hc=.TRUE.)
1088 0 : IF (.NOT. exist) THEN
1089 : CALL cp_warn(__LOCATION__, &
1090 : "User requested to read the Hamiltonian matrix from the file named: "// &
1091 0 : TRIM(filename_hc_1(icontact))//". This file does not exist. The file will be created.")
1092 0 : exist_all = .FALSE.
1093 : END IF
1094 : END IF
1095 0 : IF (nspins == 2) THEN
1096 : CALL negf_restart_file_name(filename_hc_1(icontact), exist, negf_section, logger, icontact=icontact, &
1097 0 : ispin=1, hc=.TRUE.)
1098 0 : IF (.NOT. exist) THEN
1099 : CALL cp_warn(__LOCATION__, &
1100 : "User requested to read the Hamiltonian matrix from the file named: "// &
1101 0 : TRIM(filename_hc_1(icontact))//". This file does not exist. The file will be created.")
1102 0 : exist_all = .FALSE.
1103 : END IF
1104 : CALL negf_restart_file_name(filename_hc_2(icontact), exist, negf_section, logger, icontact=icontact, &
1105 0 : ispin=2, hc=.TRUE.)
1106 0 : IF (.NOT. exist) THEN
1107 : CALL cp_warn(__LOCATION__, &
1108 : "User requested to read the Hamiltonian matrix from the file named: "// &
1109 0 : TRIM(filename_hc_2(icontact))//". This file does not exist. The file will be created.")
1110 0 : exist_all = .FALSE.
1111 : END IF
1112 : END IF
1113 : END DO
1114 : END IF
1115 0 : CALL para_env%bcast(exist_all)
1116 :
1117 0 : IF (exist_all) THEN
1118 :
1119 0 : negf_control%is_restart = .TRUE.
1120 :
1121 0 : IF (log_unit > 0) THEN
1122 0 : WRITE (log_unit, '(/,T2,A)') "User requested to read the Hamiltonian and overlap matrices from files."
1123 0 : WRITE (log_unit, '(T2,A)') "All restart files exist."
1124 : END IF
1125 :
1126 : ! ++ create matrices: s_s, s_sc, h_s, h_sc
1127 0 : IF (para_env%is_source()) THEN
1128 : CALL open_file(file_name=filename_s, file_status="OLD", &
1129 : file_form="FORMATTED", file_action="READ", &
1130 0 : file_position="REWIND", unit_number=print_unit)
1131 0 : READ (print_unit, *) nrow_s, ncol_s
1132 0 : CALL close_file(print_unit)
1133 : END IF
1134 0 : CALL para_env%bcast(nrow_s)
1135 0 : CALL para_env%bcast(ncol_s)
1136 0 : NULLIFY (fm_struct)
1137 0 : CALL cp_fm_struct_create(fm_struct, nrow_global=nrow_s, ncol_global=ncol_s, context=sub_env%blacs_env)
1138 0 : ALLOCATE (negf_env%s_s)
1139 0 : CALL cp_fm_create(negf_env%s_s, fm_struct)
1140 0 : ALLOCATE (negf_env%h_s(nspins))
1141 0 : DO ispin = 1, nspins
1142 0 : CALL cp_fm_create(negf_env%h_s(ispin), fm_struct)
1143 : END DO
1144 0 : CALL cp_fm_struct_release(fm_struct)
1145 0 : ALLOCATE (negf_env%s_sc(ncontacts))
1146 0 : ALLOCATE (negf_env%h_sc(nspins, ncontacts))
1147 0 : DO icontact = 1, ncontacts
1148 0 : IF (para_env%is_source()) THEN
1149 : CALL open_file(file_name=filename_sc(icontact), file_status="OLD", &
1150 : file_form="FORMATTED", file_action="READ", &
1151 0 : file_position="REWIND", unit_number=print_unit)
1152 0 : READ (print_unit, *) nrow_sc, ncol_sc
1153 0 : CALL close_file(print_unit)
1154 : END IF
1155 0 : CALL para_env%bcast(nrow_sc)
1156 0 : CALL para_env%bcast(ncol_sc)
1157 0 : NULLIFY (fm_struct)
1158 0 : CALL cp_fm_struct_create(fm_struct, nrow_global=nrow_sc, ncol_global=ncol_sc, context=sub_env%blacs_env)
1159 0 : CALL cp_fm_create(negf_env%s_sc(icontact), fm_struct)
1160 0 : DO ispin = 1, nspins
1161 0 : CALL cp_fm_create(negf_env%h_sc(ispin, icontact), fm_struct)
1162 : END DO
1163 0 : CALL cp_fm_struct_release(fm_struct)
1164 : END DO
1165 :
1166 0 : ALLOCATE (target_m(nrow_s, ncol_s))
1167 0 : IF (para_env%is_source()) CALL negf_read_matrix_from_file(filename_s, target_m)
1168 0 : CALL para_env%bcast(target_m)
1169 0 : CALL cp_fm_set_submatrix(negf_env%s_s, target_m)
1170 0 : IF (log_unit > 0) WRITE (log_unit, '(T2,A)') "S_s is read from "//TRIM(filename_s)
1171 0 : IF (nspins == 1) THEN
1172 0 : IF (para_env%is_source()) CALL negf_read_matrix_from_file(filename_h_1, target_m)
1173 0 : CALL para_env%bcast(target_m)
1174 0 : CALL cp_fm_set_submatrix(negf_env%h_s(1), target_m)
1175 0 : IF (log_unit > 0) WRITE (log_unit, '(T2,A)') "H_s is read from "//TRIM(filename_h_1)
1176 : END IF
1177 0 : IF (nspins == 2) THEN
1178 0 : IF (para_env%is_source()) CALL negf_read_matrix_from_file(filename_h_1, target_m)
1179 0 : CALL para_env%bcast(target_m)
1180 0 : CALL cp_fm_set_submatrix(negf_env%h_s(1), target_m)
1181 0 : IF (log_unit > 0) WRITE (log_unit, '(T2,A)') "H_s is read from "//TRIM(filename_h_1)//" for spin 1"
1182 0 : IF (para_env%is_source()) CALL negf_read_matrix_from_file(filename_h_2, target_m)
1183 0 : CALL para_env%bcast(target_m)
1184 0 : CALL cp_fm_set_submatrix(negf_env%h_s(2), target_m)
1185 0 : IF (log_unit > 0) WRITE (log_unit, '(T2,A)') "H_s is read from "//TRIM(filename_h_2)//" for spin 2"
1186 : END IF
1187 0 : DEALLOCATE (target_m)
1188 :
1189 0 : DO icontact = 1, ncontacts
1190 0 : ALLOCATE (target_m(nrow_s, ncol_sc))
1191 0 : IF (para_env%is_source()) CALL negf_read_matrix_from_file(filename_sc(icontact), target_m)
1192 0 : CALL para_env%bcast(target_m)
1193 0 : CALL cp_fm_set_submatrix(negf_env%s_sc(icontact), target_m)
1194 0 : IF (log_unit > 0) WRITE (log_unit, '(T2,A)') "S_sc is read from "//TRIM(filename_sc(icontact))
1195 0 : IF (nspins == 1) THEN
1196 0 : IF (para_env%is_source()) CALL negf_read_matrix_from_file(filename_hc_1(icontact), target_m)
1197 0 : CALL para_env%bcast(target_m)
1198 0 : CALL cp_fm_set_submatrix(negf_env%h_sc(1, icontact), target_m)
1199 0 : IF (log_unit > 0) WRITE (log_unit, '(T2,A)') "H_sc is read from "//TRIM(filename_hc_1(icontact))
1200 : END IF
1201 0 : IF (nspins == 2) THEN
1202 0 : IF (para_env%is_source()) CALL negf_read_matrix_from_file(filename_hc_1(icontact), target_m)
1203 0 : CALL para_env%bcast(target_m)
1204 0 : CALL cp_fm_set_submatrix(negf_env%h_sc(1, icontact), target_m)
1205 0 : IF (log_unit > 0) WRITE (log_unit, '(T2,A)') "H_sc is read from "//TRIM(filename_hc_1(icontact))//" for spin 1"
1206 0 : IF (para_env%is_source()) CALL negf_read_matrix_from_file(filename_hc_2(icontact), target_m)
1207 0 : CALL para_env%bcast(target_m)
1208 0 : CALL cp_fm_set_submatrix(negf_env%h_sc(2, icontact), target_m)
1209 0 : IF (log_unit > 0) WRITE (log_unit, '(T2,A)') "H_sc is read from "//TRIM(filename_hc_2(icontact))//" for spin 2"
1210 : END IF
1211 0 : DEALLOCATE (target_m)
1212 :
1213 : END DO
1214 :
1215 : ELSE
1216 :
1217 0 : IF (log_unit > 0) WRITE (log_unit, '(T2,A)') &
1218 0 : "Some restart files do not exist. ALL restart files will be recalculated!"
1219 :
1220 0 : IF (.NOT. is_dft_entire) CALL qs_energies(qs_env, consistent_energies=.FALSE., calc_forces=.FALSE.)
1221 : ! extract device-related matrix blocks
1222 0 : CALL negf_env_device_init_matrices(negf_env, negf_control, sub_env, qs_env)
1223 0 : is_dft_entire = .TRUE.
1224 :
1225 0 : CALL cp_fm_get_info(negf_env%s_s, nrow_global=nrow_s, ncol_global=ncol_s)
1226 0 : ALLOCATE (target_m(nrow_s, ncol_s))
1227 0 : CALL cp_fm_get_submatrix(negf_env%s_s, target_m)
1228 0 : IF (para_env%is_source()) CALL negf_print_matrix_to_file(filename_s, target_m)
1229 0 : IF (log_unit > 0) WRITE (log_unit, '(/,T2,A)') "S_s is saved to "//TRIM(filename_s)
1230 0 : IF (nspins == 1) THEN
1231 0 : CALL cp_fm_get_submatrix(negf_env%h_s(1), target_m)
1232 0 : IF (para_env%is_source()) CALL negf_print_matrix_to_file(filename_h_1, target_m)
1233 0 : IF (log_unit > 0) WRITE (log_unit, '(T2,A)') "H_s is saved to "//TRIM(filename_h_1)
1234 : END IF
1235 0 : IF (nspins == 2) THEN
1236 0 : CALL cp_fm_get_submatrix(negf_env%h_s(1), target_m)
1237 0 : IF (para_env%is_source()) CALL negf_print_matrix_to_file(filename_h_1, target_m)
1238 0 : IF (log_unit > 0) WRITE (log_unit, '(T2,A)') "H_s is saved to "//TRIM(filename_h_1)//" for spin 1"
1239 0 : CALL cp_fm_get_submatrix(negf_env%h_s(2), target_m)
1240 0 : IF (para_env%is_source()) CALL negf_print_matrix_to_file(filename_h_2, target_m)
1241 0 : IF (log_unit > 0) WRITE (log_unit, '(T2,A)') "H_s is saved to "//TRIM(filename_h_2)//" for spin 2"
1242 : END IF
1243 0 : DEALLOCATE (target_m)
1244 :
1245 0 : DO icontact = 1, ncontacts
1246 0 : CALL cp_fm_get_info(negf_env%contacts(icontact)%s_00, nrow_global=nrow_sc, ncol_global=ncol_sc)
1247 0 : ALLOCATE (target_m(nrow_s, ncol_sc))
1248 0 : CALL cp_fm_get_submatrix(negf_env%s_sc(icontact), target_m)
1249 0 : IF (para_env%is_source()) CALL negf_print_matrix_to_file(filename_sc(icontact), target_m)
1250 0 : IF (log_unit > 0) WRITE (log_unit, '(T2,A,I3)') &
1251 0 : "S_sc is saved to "//TRIM(filename_sc(icontact))//" for contact", icontact
1252 0 : IF (nspins == 1) THEN
1253 0 : CALL cp_fm_get_submatrix(negf_env%h_sc(1, icontact), target_m)
1254 0 : IF (para_env%is_source()) CALL negf_print_matrix_to_file(filename_hc_1(icontact), target_m)
1255 0 : IF (log_unit > 0) WRITE (log_unit, '(T2,A)') "H_sc is saved to "//TRIM(filename_hc_1(icontact))
1256 : END IF
1257 0 : IF (nspins == 2) THEN
1258 0 : CALL cp_fm_get_submatrix(negf_env%h_sc(1, icontact), target_m)
1259 0 : IF (para_env%is_source()) CALL negf_print_matrix_to_file(filename_hc_1(icontact), target_m)
1260 0 : IF (log_unit > 0) WRITE (log_unit, '(T2,A)') "H_sc is saved to "//TRIM(filename_hc_1(icontact))//" for spin 1"
1261 0 : CALL cp_fm_get_submatrix(negf_env%h_sc(2, icontact), target_m)
1262 0 : IF (para_env%is_source()) CALL negf_print_matrix_to_file(filename_hc_2(icontact), target_m)
1263 0 : IF (log_unit > 0) WRITE (log_unit, '(T2,A)') "H_sc is saved to "//TRIM(filename_hc_2(icontact))//" for spin 2"
1264 : END IF
1265 0 : DEALLOCATE (target_m)
1266 : END DO
1267 :
1268 0 : negf_control%write_common_restart_file = .TRUE.
1269 :
1270 : END IF
1271 :
1272 0 : DEALLOCATE (filename_sc, filename_hc_1, filename_hc_2)
1273 0 : CALL timestop(handle)
1274 0 : END SUBROUTINE negf_env_scatt_read_write_hs
1275 :
1276 : ! **************************************************************************************************
1277 : !> \brief Extract relevant matrix blocks for the scattering region as well as
1278 : !> all the scattering -- contact interface regions.
1279 : !> \param negf_env NEGF environment (modified on exit)
1280 : !> \param negf_control NEGF control
1281 : !> \param sub_env NEGF parallel (sub)group environment
1282 : !> \param qs_env Primary QuickStep environment
1283 : !> \author Sergey Chulkov
1284 : ! **************************************************************************************************
1285 4 : SUBROUTINE negf_env_device_init_matrices(negf_env, negf_control, sub_env, qs_env)
1286 : TYPE(negf_env_type), INTENT(inout) :: negf_env
1287 : TYPE(negf_control_type), POINTER :: negf_control
1288 : TYPE(negf_subgroup_env_type), INTENT(in) :: sub_env
1289 : TYPE(qs_environment_type), POINTER :: qs_env
1290 :
1291 : CHARACTER(LEN=*), PARAMETER :: routineN = 'negf_env_device_init_matrices'
1292 :
1293 : INTEGER :: handle, icontact, ispin, nao_c, nao_s, &
1294 : ncontacts, nspins
1295 : LOGICAL :: do_kpoints
1296 : TYPE(cp_fm_struct_type), POINTER :: fm_struct
1297 : TYPE(dbcsr_p_type) :: hmat
1298 4 : TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: matrix_ks_kp, matrix_s_kp
1299 : TYPE(dft_control_type), POINTER :: dft_control
1300 : TYPE(mp_para_env_type), POINTER :: para_env
1301 : TYPE(pw_env_type), POINTER :: pw_env
1302 : TYPE(pw_pool_type), POINTER :: pw_pool
1303 : TYPE(pw_r3d_rs_type) :: v_hartree
1304 : TYPE(qs_subsys_type), POINTER :: subsys
1305 :
1306 4 : CALL timeset(routineN, handle)
1307 :
1308 4 : IF (ALLOCATED(negf_control%atomlist_S_screening)) THEN
1309 : CALL get_qs_env(qs_env, &
1310 : dft_control=dft_control, &
1311 : do_kpoints=do_kpoints, &
1312 : matrix_ks_kp=matrix_ks_kp, &
1313 : matrix_s_kp=matrix_s_kp, &
1314 : para_env=para_env, &
1315 : pw_env=pw_env, &
1316 4 : subsys=subsys)
1317 4 : IF (dft_control%qs_control%xtb) CALL rebuild_pw_env(qs_env)
1318 4 : CALL pw_env_get(pw_env, auxbas_pw_pool=pw_pool)
1319 :
1320 4 : IF (do_kpoints) THEN
1321 : CALL cp_abort(__LOCATION__, &
1322 0 : "K-points in device region have not been implemented yet.")
1323 : END IF
1324 :
1325 4 : ncontacts = SIZE(negf_control%contacts)
1326 4 : nspins = dft_control%nspins
1327 :
1328 4 : NULLIFY (fm_struct)
1329 4 : nao_s = number_of_atomic_orbitals(subsys, negf_control%atomlist_S_screening)
1330 :
1331 : ! ++ create matrices: h_s, s_s
1332 4 : NULLIFY (negf_env%s_s, negf_env%v_hartree_s, fm_struct)
1333 16 : ALLOCATE (negf_env%h_s(nspins))
1334 :
1335 4 : CALL cp_fm_struct_create(fm_struct, nrow_global=nao_s, ncol_global=nao_s, context=sub_env%blacs_env)
1336 4 : ALLOCATE (negf_env%s_s)
1337 4 : CALL cp_fm_create(negf_env%s_s, fm_struct)
1338 8 : DO ispin = 1, nspins
1339 8 : CALL cp_fm_create(negf_env%h_s(ispin), fm_struct)
1340 : END DO
1341 4 : ALLOCATE (negf_env%v_hartree_s)
1342 4 : CALL cp_fm_create(negf_env%v_hartree_s, fm_struct)
1343 4 : CALL cp_fm_struct_release(fm_struct)
1344 :
1345 : ! ++ create matrices: h_sc, s_sc
1346 48 : ALLOCATE (negf_env%h_sc(nspins, ncontacts), negf_env%s_sc(ncontacts))
1347 12 : DO icontact = 1, ncontacts
1348 8 : nao_c = number_of_atomic_orbitals(subsys, negf_env%contacts(icontact)%atomlist_cell0)
1349 8 : CALL cp_fm_struct_create(fm_struct, nrow_global=nao_s, ncol_global=nao_c, context=sub_env%blacs_env)
1350 :
1351 8 : CALL cp_fm_create(negf_env%s_sc(icontact), fm_struct)
1352 :
1353 16 : DO ispin = 1, nspins
1354 16 : CALL cp_fm_create(negf_env%h_sc(ispin, icontact), fm_struct)
1355 : END DO
1356 :
1357 12 : CALL cp_fm_struct_release(fm_struct)
1358 : END DO
1359 :
1360 : ! extract matrices: h_s, s_s
1361 8 : DO ispin = 1, nspins
1362 : CALL negf_copy_sym_dbcsr_to_fm_submat(matrix=matrix_ks_kp(ispin, 1)%matrix, &
1363 : fm=negf_env%h_s(ispin), &
1364 : atomlist_row=negf_control%atomlist_S_screening, &
1365 : atomlist_col=negf_control%atomlist_S_screening, &
1366 : subsys=subsys, mpi_comm_global=para_env, &
1367 8 : do_upper_diag=.TRUE., do_lower=.TRUE.)
1368 : END DO
1369 :
1370 : CALL negf_copy_sym_dbcsr_to_fm_submat(matrix=matrix_s_kp(1, 1)%matrix, &
1371 : fm=negf_env%s_s, &
1372 : atomlist_row=negf_control%atomlist_S_screening, &
1373 : atomlist_col=negf_control%atomlist_S_screening, &
1374 : subsys=subsys, mpi_comm_global=para_env, &
1375 4 : do_upper_diag=.TRUE., do_lower=.TRUE.)
1376 :
1377 : ! v_hartree_s
1378 4 : NULLIFY (hmat%matrix)
1379 4 : CALL dbcsr_init_p(hmat%matrix)
1380 4 : CALL dbcsr_copy(matrix_b=hmat%matrix, matrix_a=matrix_s_kp(1, 1)%matrix)
1381 4 : CALL dbcsr_set(hmat%matrix, 0.0_dp)
1382 :
1383 4 : CALL pw_pool%create_pw(v_hartree)
1384 4 : CALL negf_env_init_v_hartree(v_hartree, negf_env%contacts, negf_control%contacts)
1385 :
1386 : CALL integrate_v_rspace(v_rspace=v_hartree, hmat=hmat, qs_env=qs_env, &
1387 4 : calculate_forces=.FALSE., compute_tau=.FALSE., gapw=.FALSE.)
1388 :
1389 4 : CALL pw_pool%give_back_pw(v_hartree)
1390 :
1391 : CALL negf_copy_sym_dbcsr_to_fm_submat(matrix=hmat%matrix, &
1392 : fm=negf_env%v_hartree_s, &
1393 : atomlist_row=negf_control%atomlist_S_screening, &
1394 : atomlist_col=negf_control%atomlist_S_screening, &
1395 : subsys=subsys, mpi_comm_global=para_env, &
1396 4 : do_upper_diag=.TRUE., do_lower=.TRUE.)
1397 :
1398 4 : CALL dbcsr_deallocate_matrix(hmat%matrix)
1399 :
1400 : ! extract matrices: h_sc, s_sc
1401 12 : DO icontact = 1, ncontacts
1402 16 : DO ispin = 1, nspins
1403 : CALL negf_copy_sym_dbcsr_to_fm_submat(matrix=matrix_ks_kp(ispin, 1)%matrix, &
1404 : fm=negf_env%h_sc(ispin, icontact), &
1405 : atomlist_row=negf_control%atomlist_S_screening, &
1406 : atomlist_col=negf_env%contacts(icontact)%atomlist_cell0, &
1407 : subsys=subsys, mpi_comm_global=para_env, &
1408 16 : do_upper_diag=.TRUE., do_lower=.TRUE.)
1409 : END DO
1410 :
1411 : CALL negf_copy_sym_dbcsr_to_fm_submat(matrix=matrix_s_kp(1, 1)%matrix, &
1412 : fm=negf_env%s_sc(icontact), &
1413 : atomlist_row=negf_control%atomlist_S_screening, &
1414 : atomlist_col=negf_env%contacts(icontact)%atomlist_cell0, &
1415 : subsys=subsys, mpi_comm_global=para_env, &
1416 12 : do_upper_diag=.TRUE., do_lower=.TRUE.)
1417 : END DO
1418 : END IF
1419 :
1420 4 : CALL timestop(handle)
1421 4 : END SUBROUTINE negf_env_device_init_matrices
1422 :
1423 : ! **************************************************************************************************
1424 : !> \brief Contribution to the Hartree potential related to the external bias voltage.
1425 : !> \param v_hartree Hartree potential (modified on exit)
1426 : !> \param contact_env NEGF environment for every contact
1427 : !> \param contact_control NEGF control for every contact
1428 : !> \author Sergey Chulkov
1429 : ! **************************************************************************************************
1430 4 : SUBROUTINE negf_env_init_v_hartree(v_hartree, contact_env, contact_control)
1431 : TYPE(pw_r3d_rs_type), INTENT(IN) :: v_hartree
1432 : TYPE(negf_env_contact_type), DIMENSION(:), &
1433 : INTENT(in) :: contact_env
1434 : TYPE(negf_control_contact_type), DIMENSION(:), &
1435 : INTENT(in) :: contact_control
1436 :
1437 : CHARACTER(len=*), PARAMETER :: routineN = 'negf_env_init_v_hartree'
1438 : REAL(kind=dp), PARAMETER :: threshold = 16.0_dp*EPSILON(0.0_dp)
1439 :
1440 : INTEGER :: dx, dy, dz, handle, icontact, ix, iy, &
1441 : iz, lx, ly, lz, ncontacts, ux, uy, uz
1442 : REAL(kind=dp) :: dvol, pot, proj, v1, v2
1443 : REAL(kind=dp), DIMENSION(3) :: dirvector_bias, point_coord, &
1444 : point_indices, vector
1445 :
1446 4 : CALL timeset(routineN, handle)
1447 :
1448 4 : ncontacts = SIZE(contact_env)
1449 4 : CPASSERT(SIZE(contact_control) == ncontacts)
1450 4 : CPASSERT(ncontacts == 2)
1451 :
1452 16 : dirvector_bias = contact_env(2)%origin_bias - contact_env(1)%origin_bias
1453 4 : v1 = contact_control(1)%v_external
1454 4 : v2 = contact_control(2)%v_external
1455 :
1456 4 : lx = v_hartree%pw_grid%bounds_local(1, 1)
1457 4 : ux = v_hartree%pw_grid%bounds_local(2, 1)
1458 4 : ly = v_hartree%pw_grid%bounds_local(1, 2)
1459 4 : uy = v_hartree%pw_grid%bounds_local(2, 2)
1460 4 : lz = v_hartree%pw_grid%bounds_local(1, 3)
1461 4 : uz = v_hartree%pw_grid%bounds_local(2, 3)
1462 :
1463 4 : dx = v_hartree%pw_grid%npts(1)/2
1464 4 : dy = v_hartree%pw_grid%npts(2)/2
1465 4 : dz = v_hartree%pw_grid%npts(3)/2
1466 :
1467 4 : dvol = v_hartree%pw_grid%dvol
1468 :
1469 1028 : DO iz = lz, uz
1470 1024 : point_indices(3) = REAL(iz + dz, kind=dp)
1471 41988 : DO iy = ly, uy
1472 40960 : point_indices(2) = REAL(iy + dy, kind=dp)
1473 :
1474 861184 : DO ix = lx, ux
1475 819200 : point_indices(1) = REAL(ix + dx, kind=dp)
1476 10649600 : point_coord(:) = MATMUL(v_hartree%pw_grid%dh, point_indices)
1477 :
1478 3276800 : vector = point_coord - contact_env(1)%origin_bias
1479 819200 : proj = projection_on_direction_vector(vector, dirvector_bias)
1480 819200 : IF (proj + threshold >= 0.0_dp .AND. proj - threshold <= 1.0_dp) THEN
1481 : ! scattering region
1482 : ! proj == 0 we are at the first contact boundary
1483 : ! proj == 1 we are at the second contact boundary
1484 320000 : IF (proj < 0.0_dp) THEN
1485 : proj = 0.0_dp
1486 320000 : ELSE IF (proj > 1.0_dp) THEN
1487 0 : proj = 1.0_dp
1488 : END IF
1489 320000 : pot = v1 + (v2 - v1)*proj
1490 : ELSE
1491 790400 : pot = 0.0_dp
1492 790400 : DO icontact = 1, ncontacts
1493 3046400 : vector = point_coord - contact_env(icontact)%origin_bias
1494 761600 : proj = projection_on_direction_vector(vector, contact_env(icontact)%direction_vector_bias)
1495 :
1496 790400 : IF (proj + threshold >= 0.0_dp .AND. proj - threshold <= 1.0_dp) THEN
1497 470400 : pot = contact_control(icontact)%v_external
1498 470400 : EXIT
1499 : END IF
1500 : END DO
1501 : END IF
1502 :
1503 860160 : v_hartree%array(ix, iy, iz) = pot*dvol
1504 : END DO
1505 : END DO
1506 : END DO
1507 :
1508 4 : CALL timestop(handle)
1509 4 : END SUBROUTINE negf_env_init_v_hartree
1510 :
1511 : ! **************************************************************************************************
1512 : !> \brief Detect the axis towards secondary unit cell.
1513 : !> \param direction_vector direction vector
1514 : !> \param subsys_contact QuickStep subsystem of the contact force environment
1515 : !> \param eps_geometry accuracy in mapping atoms between different force environments
1516 : !> \return direction axis: 0 (undefined), 1 (x), 2(y), 3 (z)
1517 : !> \par History
1518 : !> * 08.2017 created [Sergey Chulkov]
1519 : ! **************************************************************************************************
1520 8 : FUNCTION contact_direction_axis(direction_vector, subsys_contact, eps_geometry) RESULT(direction_axis)
1521 : REAL(kind=dp), DIMENSION(3), INTENT(in) :: direction_vector
1522 : TYPE(qs_subsys_type), POINTER :: subsys_contact
1523 : REAL(kind=dp), INTENT(in) :: eps_geometry
1524 : INTEGER :: direction_axis
1525 :
1526 : INTEGER :: i, naxes
1527 : REAL(kind=dp), DIMENSION(3) :: scaled
1528 : TYPE(cell_type), POINTER :: cell
1529 :
1530 8 : CALL qs_subsys_get(subsys_contact, cell=cell)
1531 8 : CALL real_to_scaled(scaled, direction_vector, cell)
1532 :
1533 8 : naxes = 0
1534 8 : direction_axis = 0 ! initialize to make GCC<=6 happy
1535 :
1536 32 : DO i = 1, 3
1537 32 : IF (ABS(scaled(i)) > eps_geometry) THEN
1538 8 : IF (scaled(i) > 0.0_dp) THEN
1539 : direction_axis = i
1540 : ELSE
1541 4 : direction_axis = -i
1542 : END IF
1543 8 : naxes = naxes + 1
1544 : END IF
1545 : END DO
1546 :
1547 : ! direction_vector is not parallel to one of the unit cell's axis
1548 8 : IF (naxes /= 1) direction_axis = 0
1549 8 : END FUNCTION contact_direction_axis
1550 :
1551 : ! **************************************************************************************************
1552 : !> \brief Estimate energy of the highest spin-alpha occupied molecular orbital.
1553 : !> \param homo_energy HOMO energy (initialised on exit)
1554 : !> \param qs_env QuickStep environment
1555 : !> \par History
1556 : !> * 01.2017 created [Sergey Chulkov]
1557 : ! **************************************************************************************************
1558 4 : SUBROUTINE negf_homo_energy_estimate(homo_energy, qs_env)
1559 : REAL(kind=dp), INTENT(out) :: homo_energy
1560 : TYPE(qs_environment_type), POINTER :: qs_env
1561 :
1562 : CHARACTER(LEN=*), PARAMETER :: routineN = 'negf_homo_energy_estimate'
1563 : INTEGER, PARAMETER :: gamma_point = 1
1564 :
1565 : INTEGER :: handle, homo, ikpgr, ikpoint, imo, &
1566 : ispin, kplocal, nmo, nspins
1567 : INTEGER, DIMENSION(2) :: kp_range
1568 : LOGICAL :: do_kpoints
1569 : REAL(kind=dp) :: my_homo_energy
1570 4 : REAL(kind=dp), DIMENSION(:), POINTER :: eigenvalues
1571 4 : TYPE(kpoint_env_p_type), DIMENSION(:), POINTER :: kp_env
1572 : TYPE(kpoint_type), POINTER :: kpoints
1573 4 : TYPE(mo_set_type), DIMENSION(:), POINTER :: mos
1574 4 : TYPE(mo_set_type), DIMENSION(:, :), POINTER :: mos_kp
1575 : TYPE(mp_para_env_type), POINTER :: para_env, para_env_kp
1576 :
1577 4 : CALL timeset(routineN, handle)
1578 4 : my_homo_energy = 0.0_dp
1579 :
1580 4 : CALL get_qs_env(qs_env, para_env=para_env, mos=mos, kpoints=kpoints, do_kpoints=do_kpoints)
1581 :
1582 4 : IF (do_kpoints) THEN
1583 4 : CALL get_kpoint_info(kpoints, kp_env=kp_env, kp_range=kp_range, para_env_kp=para_env_kp)
1584 :
1585 : ! looking for a processor that holds the gamma point
1586 4 : IF (para_env_kp%mepos == 0 .AND. kp_range(1) <= gamma_point .AND. kp_range(2) >= gamma_point) THEN
1587 2 : kplocal = kp_range(2) - kp_range(1) + 1
1588 :
1589 2 : DO ikpgr = 1, kplocal
1590 2 : CALL get_kpoint_env(kp_env(ikpgr)%kpoint_env, nkpoint=ikpoint, mos=mos_kp)
1591 :
1592 2 : IF (ikpoint == gamma_point) THEN
1593 : ! mos_kp(component, spin), where component = 1 (real), or 2 (imaginary)
1594 2 : CALL get_mo_set(mos_kp(1, 1), homo=homo, eigenvalues=eigenvalues) ! mu=fermi_level
1595 :
1596 2 : my_homo_energy = eigenvalues(homo)
1597 2 : EXIT
1598 : END IF
1599 : END DO
1600 : END IF
1601 :
1602 4 : CALL para_env%sum(my_homo_energy)
1603 : ELSE
1604 : ! Hamiltonian of the bulk contact region has been computed without k-points.
1605 : ! Try to obtain the HOMO energy assuming there is no OT. We probably should abort here
1606 : ! as we do need a second replica of the bulk contact unit cell along transport
1607 : ! direction anyway which is not available without k-points.
1608 :
1609 : CALL cp_abort(__LOCATION__, &
1610 : "It is necessary to use k-points along the transport direction "// &
1611 0 : "for all contact FORCE_EVAL-s")
1612 : ! It is necessary to use k-points along the transport direction within all contact FORCE_EVAL-s
1613 :
1614 0 : nspins = SIZE(mos)
1615 :
1616 0 : spin_loop: DO ispin = 1, nspins
1617 0 : CALL get_mo_set(mos(ispin), homo=homo, nmo=nmo, eigenvalues=eigenvalues)
1618 :
1619 0 : DO imo = nmo, 1, -1
1620 0 : IF (eigenvalues(imo) /= 0.0_dp) EXIT spin_loop
1621 : END DO
1622 : END DO spin_loop
1623 :
1624 0 : IF (imo == 0) THEN
1625 0 : CPABORT("Orbital transformation (OT) for contact FORCE_EVAL-s is not supported")
1626 : END IF
1627 :
1628 0 : my_homo_energy = eigenvalues(homo)
1629 : END IF
1630 :
1631 4 : homo_energy = my_homo_energy
1632 4 : CALL timestop(handle)
1633 4 : END SUBROUTINE negf_homo_energy_estimate
1634 :
1635 : ! **************************************************************************************************
1636 : !> \brief List atoms from the contact's primary unit cell.
1637 : !> \param atomlist_cell0 list of atoms belonging to the contact's primary unit cell
1638 : !> (allocate and initialised on exit)
1639 : !> \param atom_map_cell0 atomic map of atoms from 'atomlist_cell0' (allocate and initialised on exit)
1640 : !> \param atomlist_bulk list of atoms belonging to the bulk contact region
1641 : !> \param atom_map atomic map of atoms from 'atomlist_bulk'
1642 : !> \param origin origin of the contact
1643 : !> \param direction_vector direction vector of the contact
1644 : !> \param direction_axis axis towards secondary unit cell
1645 : !> \param subsys_device QuickStep subsystem of the device force environment
1646 : !> \par History
1647 : !> * 08.2017 created [Sergey Chulkov]
1648 : ! **************************************************************************************************
1649 4 : SUBROUTINE list_atoms_in_bulk_primary_unit_cell(atomlist_cell0, atom_map_cell0, atomlist_bulk, atom_map, &
1650 : origin, direction_vector, direction_axis, subsys_device)
1651 : INTEGER, ALLOCATABLE, DIMENSION(:), INTENT(inout) :: atomlist_cell0
1652 : TYPE(negf_atom_map_type), ALLOCATABLE, &
1653 : DIMENSION(:), INTENT(inout) :: atom_map_cell0
1654 : INTEGER, DIMENSION(:), INTENT(in) :: atomlist_bulk
1655 : TYPE(negf_atom_map_type), DIMENSION(:), INTENT(in) :: atom_map
1656 : REAL(kind=dp), DIMENSION(3), INTENT(in) :: origin, direction_vector
1657 : INTEGER, INTENT(in) :: direction_axis
1658 : TYPE(qs_subsys_type), POINTER :: subsys_device
1659 :
1660 : CHARACTER(LEN=*), PARAMETER :: routineN = 'list_atoms_in_bulk_primary_unit_cell'
1661 :
1662 : INTEGER :: atom_min, dir_axis_min, &
1663 : direction_axis_abs, handle, iatom, &
1664 : natoms_bulk, natoms_cell0
1665 : REAL(kind=dp) :: proj, proj_min
1666 : REAL(kind=dp), DIMENSION(3) :: vector
1667 4 : TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
1668 :
1669 4 : CALL timeset(routineN, handle)
1670 4 : CALL qs_subsys_get(subsys_device, particle_set=particle_set)
1671 :
1672 4 : natoms_bulk = SIZE(atomlist_bulk)
1673 4 : CPASSERT(SIZE(atom_map, 1) == natoms_bulk)
1674 4 : direction_axis_abs = ABS(direction_axis)
1675 :
1676 : ! looking for the nearest atom from the scattering region
1677 4 : proj_min = 1.0_dp
1678 4 : atom_min = 1
1679 36 : DO iatom = 1, natoms_bulk
1680 128 : vector = particle_set(atomlist_bulk(iatom))%r - origin
1681 32 : proj = projection_on_direction_vector(vector, direction_vector)
1682 :
1683 36 : IF (proj < proj_min) THEN
1684 16 : proj_min = proj
1685 16 : atom_min = iatom
1686 : END IF
1687 : END DO
1688 :
1689 4 : dir_axis_min = atom_map(atom_min)%cell(direction_axis_abs)
1690 :
1691 4 : natoms_cell0 = 0
1692 36 : DO iatom = 1, natoms_bulk
1693 32 : IF (atom_map(iatom)%cell(direction_axis_abs) == dir_axis_min) &
1694 20 : natoms_cell0 = natoms_cell0 + 1
1695 : END DO
1696 :
1697 12 : ALLOCATE (atomlist_cell0(natoms_cell0))
1698 40 : ALLOCATE (atom_map_cell0(natoms_cell0))
1699 :
1700 4 : natoms_cell0 = 0
1701 36 : DO iatom = 1, natoms_bulk
1702 36 : IF (atom_map(iatom)%cell(direction_axis_abs) == dir_axis_min) THEN
1703 16 : natoms_cell0 = natoms_cell0 + 1
1704 16 : atomlist_cell0(natoms_cell0) = atomlist_bulk(iatom)
1705 16 : atom_map_cell0(natoms_cell0) = atom_map(iatom)
1706 : END IF
1707 : END DO
1708 :
1709 4 : CALL timestop(handle)
1710 4 : END SUBROUTINE list_atoms_in_bulk_primary_unit_cell
1711 :
1712 : ! **************************************************************************************************
1713 : !> \brief List atoms from the contact's secondary unit cell.
1714 : !> \param atomlist_cell1 list of atoms belonging to the contact's secondary unit cell
1715 : !> (allocate and initialised on exit)
1716 : !> \param atom_map_cell1 atomic map of atoms from 'atomlist_cell1'
1717 : !> (allocate and initialised on exit)
1718 : !> \param atomlist_bulk list of atoms belonging to the bulk contact region
1719 : !> \param atom_map atomic map of atoms from 'atomlist_bulk'
1720 : !> \param origin origin of the contact
1721 : !> \param direction_vector direction vector of the contact
1722 : !> \param direction_axis axis towards the secondary unit cell
1723 : !> \param subsys_device QuickStep subsystem of the device force environment
1724 : !> \par History
1725 : !> * 11.2017 created [Sergey Chulkov]
1726 : !> \note Cloned from list_atoms_in_bulk_primary_unit_cell. Will be removed once we can managed to
1727 : !> maintain consistency between real-space matrices from different force_eval sections.
1728 : ! **************************************************************************************************
1729 4 : SUBROUTINE list_atoms_in_bulk_secondary_unit_cell(atomlist_cell1, atom_map_cell1, atomlist_bulk, atom_map, &
1730 : origin, direction_vector, direction_axis, subsys_device)
1731 : INTEGER, ALLOCATABLE, DIMENSION(:), INTENT(inout) :: atomlist_cell1
1732 : TYPE(negf_atom_map_type), ALLOCATABLE, &
1733 : DIMENSION(:), INTENT(inout) :: atom_map_cell1
1734 : INTEGER, DIMENSION(:), INTENT(in) :: atomlist_bulk
1735 : TYPE(negf_atom_map_type), DIMENSION(:), INTENT(in) :: atom_map
1736 : REAL(kind=dp), DIMENSION(3), INTENT(in) :: origin, direction_vector
1737 : INTEGER, INTENT(in) :: direction_axis
1738 : TYPE(qs_subsys_type), POINTER :: subsys_device
1739 :
1740 : CHARACTER(LEN=*), PARAMETER :: routineN = 'list_atoms_in_bulk_secondary_unit_cell'
1741 :
1742 : INTEGER :: atom_min, dir_axis_min, &
1743 : direction_axis_abs, handle, iatom, &
1744 : natoms_bulk, natoms_cell1, offset
1745 : REAL(kind=dp) :: proj, proj_min
1746 : REAL(kind=dp), DIMENSION(3) :: vector
1747 4 : TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
1748 :
1749 4 : CALL timeset(routineN, handle)
1750 4 : CALL qs_subsys_get(subsys_device, particle_set=particle_set)
1751 :
1752 4 : natoms_bulk = SIZE(atomlist_bulk)
1753 4 : CPASSERT(SIZE(atom_map, 1) == natoms_bulk)
1754 4 : direction_axis_abs = ABS(direction_axis)
1755 4 : offset = SIGN(1, direction_axis)
1756 :
1757 : ! looking for the nearest atom from the scattering region
1758 4 : proj_min = 1.0_dp
1759 4 : atom_min = 1
1760 36 : DO iatom = 1, natoms_bulk
1761 128 : vector = particle_set(atomlist_bulk(iatom))%r - origin
1762 32 : proj = projection_on_direction_vector(vector, direction_vector)
1763 :
1764 36 : IF (proj < proj_min) THEN
1765 16 : proj_min = proj
1766 16 : atom_min = iatom
1767 : END IF
1768 : END DO
1769 :
1770 4 : dir_axis_min = atom_map(atom_min)%cell(direction_axis_abs)
1771 :
1772 4 : natoms_cell1 = 0
1773 36 : DO iatom = 1, natoms_bulk
1774 32 : IF (atom_map(iatom)%cell(direction_axis_abs) == dir_axis_min + offset) &
1775 20 : natoms_cell1 = natoms_cell1 + 1
1776 : END DO
1777 :
1778 12 : ALLOCATE (atomlist_cell1(natoms_cell1))
1779 40 : ALLOCATE (atom_map_cell1(natoms_cell1))
1780 :
1781 4 : natoms_cell1 = 0
1782 36 : DO iatom = 1, natoms_bulk
1783 36 : IF (atom_map(iatom)%cell(direction_axis_abs) == dir_axis_min + offset) THEN
1784 16 : natoms_cell1 = natoms_cell1 + 1
1785 16 : atomlist_cell1(natoms_cell1) = atomlist_bulk(iatom)
1786 16 : atom_map_cell1(natoms_cell1) = atom_map(iatom)
1787 16 : atom_map_cell1(natoms_cell1)%cell(direction_axis_abs) = dir_axis_min
1788 : END IF
1789 : END DO
1790 :
1791 4 : CALL timestop(handle)
1792 4 : END SUBROUTINE list_atoms_in_bulk_secondary_unit_cell
1793 :
1794 : ! **************************************************************************************************
1795 : !> \brief Release a NEGF environment variable.
1796 : !> \param negf_env NEGF environment to release
1797 : !> \par History
1798 : !> * 01.2017 created [Sergey Chulkov]
1799 : ! **************************************************************************************************
1800 4 : SUBROUTINE negf_env_release(negf_env)
1801 : TYPE(negf_env_type), INTENT(inout) :: negf_env
1802 :
1803 : CHARACTER(len=*), PARAMETER :: routineN = 'negf_env_release'
1804 :
1805 : INTEGER :: handle, icontact
1806 :
1807 4 : CALL timeset(routineN, handle)
1808 :
1809 4 : IF (ALLOCATED(negf_env%contacts)) THEN
1810 12 : DO icontact = SIZE(negf_env%contacts), 1, -1
1811 12 : CALL negf_env_contact_release(negf_env%contacts(icontact))
1812 : END DO
1813 :
1814 12 : DEALLOCATE (negf_env%contacts)
1815 : END IF
1816 :
1817 : ! h_s
1818 4 : CALL cp_fm_release(negf_env%h_s)
1819 :
1820 : ! h_sc
1821 4 : CALL cp_fm_release(negf_env%h_sc)
1822 :
1823 : ! s_s
1824 4 : IF (ASSOCIATED(negf_env%s_s)) THEN
1825 4 : CALL cp_fm_release(negf_env%s_s)
1826 4 : DEALLOCATE (negf_env%s_s)
1827 : NULLIFY (negf_env%s_s)
1828 : END IF
1829 :
1830 : ! s_sc
1831 4 : CALL cp_fm_release(negf_env%s_sc)
1832 :
1833 : ! v_hartree_s
1834 4 : IF (ASSOCIATED(negf_env%v_hartree_s)) THEN
1835 4 : CALL cp_fm_release(negf_env%v_hartree_s)
1836 4 : DEALLOCATE (negf_env%v_hartree_s)
1837 : NULLIFY (negf_env%v_hartree_s)
1838 : END IF
1839 :
1840 : ! density mixing
1841 4 : IF (ASSOCIATED(negf_env%mixing_storage)) THEN
1842 4 : CALL mixing_storage_release(negf_env%mixing_storage)
1843 4 : DEALLOCATE (negf_env%mixing_storage)
1844 : END IF
1845 :
1846 4 : CALL timestop(handle)
1847 4 : END SUBROUTINE negf_env_release
1848 :
1849 : ! **************************************************************************************************
1850 : !> \brief Release a NEGF contact environment variable.
1851 : !> \param contact_env NEGF contact environment to release
1852 : ! **************************************************************************************************
1853 8 : SUBROUTINE negf_env_contact_release(contact_env)
1854 : TYPE(negf_env_contact_type), INTENT(inout) :: contact_env
1855 :
1856 : CHARACTER(len=*), PARAMETER :: routineN = 'negf_env_contact_release'
1857 :
1858 : INTEGER :: handle
1859 :
1860 8 : CALL timeset(routineN, handle)
1861 :
1862 : ! h_00
1863 8 : CALL cp_fm_release(contact_env%h_00)
1864 :
1865 : ! h_01
1866 8 : CALL cp_fm_release(contact_env%h_01)
1867 :
1868 : ! rho_00
1869 8 : CALL cp_fm_release(contact_env%rho_00)
1870 :
1871 : ! rho_01
1872 8 : CALL cp_fm_release(contact_env%rho_01)
1873 :
1874 : ! s_00
1875 8 : IF (ASSOCIATED(contact_env%s_00)) THEN
1876 8 : CALL cp_fm_release(contact_env%s_00)
1877 8 : DEALLOCATE (contact_env%s_00)
1878 : NULLIFY (contact_env%s_00)
1879 : END IF
1880 :
1881 : ! s_01
1882 8 : IF (ASSOCIATED(contact_env%s_01)) THEN
1883 8 : CALL cp_fm_release(contact_env%s_01)
1884 8 : DEALLOCATE (contact_env%s_01)
1885 : NULLIFY (contact_env%s_01)
1886 : END IF
1887 :
1888 8 : IF (ALLOCATED(contact_env%atomlist_cell0)) DEALLOCATE (contact_env%atomlist_cell0)
1889 8 : IF (ALLOCATED(contact_env%atomlist_cell1)) DEALLOCATE (contact_env%atomlist_cell1)
1890 8 : IF (ALLOCATED(contact_env%atom_map_cell0)) DEALLOCATE (contact_env%atom_map_cell0)
1891 :
1892 8 : CALL timestop(handle)
1893 8 : END SUBROUTINE negf_env_contact_release
1894 :
1895 0 : END MODULE negf_env_types
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