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negf_env_types.F
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1!--------------------------------------------------------------------------------------------------!
2! CP2K: A general program to perform molecular dynamics simulations !
3! Copyright 2000-2024 CP2K developers group <https://cp2k.org> !
4! !
5! SPDX-License-Identifier: GPL-2.0-or-later !
6!--------------------------------------------------------------------------------------------------!
7
8! **************************************************************************************************
9!> \brief Environment for NEGF based quantum transport calculations
10! **************************************************************************************************
11MODULE 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_fm_struct, ONLY: cp_fm_struct_create,&
17 cp_fm_struct_release,&
18 cp_fm_struct_type
19 USE cp_fm_types, ONLY: cp_fm_create,&
20 cp_fm_release,&
21 cp_fm_type
22 USE dbcsr_api, ONLY: dbcsr_copy,&
23 dbcsr_deallocate_matrix,&
24 dbcsr_init_p,&
25 dbcsr_p_type,&
26 dbcsr_set,&
27 dbcsr_type
28 USE force_env_types, ONLY: force_env_get,&
29 force_env_p_type,&
30 force_env_type,&
31 use_qs_force
32 USE input_section_types, ONLY: section_vals_type,&
33 section_vals_val_get
34 USE kinds, ONLY: default_string_length,&
35 dp
36 USE kpoint_types, ONLY: get_kpoint_env,&
37 get_kpoint_info,&
38 kpoint_env_p_type,&
39 kpoint_type
40 USE message_passing, ONLY: mp_para_env_type
41 USE negf_atom_map, ONLY: negf_atom_map_type,&
42 negf_map_atomic_indices
43 USE negf_control_types, ONLY: negf_control_contact_type,&
44 negf_control_type
45 USE negf_matrix_utils, ONLY: invert_cell_to_index,&
46 negf_copy_contact_matrix,&
47 negf_copy_sym_dbcsr_to_fm_submat,&
48 negf_reference_contact_matrix,&
49 number_of_atomic_orbitals
50 USE negf_subgroup_types, ONLY: negf_subgroup_env_type
51 USE negf_vectors, ONLY: contact_direction_vector,&
52 projection_on_direction_vector
53 USE particle_types, ONLY: particle_type
54 USE pw_env_types, ONLY: pw_env_get,&
55 pw_env_type
56 USE pw_pool_types, ONLY: pw_pool_type
57 USE pw_types, ONLY: pw_r3d_rs_type
58 USE qs_density_mixing_types, ONLY: mixing_storage_create,&
59 mixing_storage_release,&
60 mixing_storage_type
61 USE qs_energy, ONLY: qs_energies
62 USE qs_energy_init, ONLY: qs_energies_init
63 USE qs_environment_types, ONLY: get_qs_env,&
64 qs_environment_type
65 USE qs_integrate_potential, ONLY: integrate_v_rspace
66 USE qs_mo_types, ONLY: get_mo_set,&
67 mo_set_type
68 USE qs_rho_types, ONLY: qs_rho_get,&
69 qs_rho_type
70 USE qs_subsys_types, ONLY: qs_subsys_get,&
71 qs_subsys_type
72#include "./base/base_uses.f90"
73
74 IMPLICIT NONE
75 PRIVATE
76
77 CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'negf_env_types'
78 LOGICAL, PARAMETER, PRIVATE :: debug_this_module = .true.
79
80 PUBLIC :: negf_env_type, negf_env_contact_type
81 PUBLIC :: negf_env_create, negf_env_release
82
83! **************************************************************************************************
84!> \brief Contact-specific NEGF environment.
85!> \author Sergey Chulkov
86! **************************************************************************************************
87 TYPE negf_env_contact_type
88 REAL(kind=dp), DIMENSION(3) :: direction_vector, origin
89 REAL(kind=dp), DIMENSION(3) :: direction_vector_bias, origin_bias
90 !> an axis towards the secondary contact unit cell which coincides with the transport direction
91 !> 0 (undefined), 1 (+x), 2 (+y), 3 (+z), -1 (-x), -2 (-y), -3 (-z)
92 INTEGER :: direction_axis
93 !> atoms belonging to a primary contact unit cell
94 INTEGER, ALLOCATABLE, DIMENSION(:) :: atomlist_cell0
95 !> atoms belonging to a secondary contact unit cell (will be removed one day ...)
96 INTEGER, ALLOCATABLE, DIMENSION(:) :: atomlist_cell1
97 !> list of equivalent atoms in an appropriate contact force environment
98 TYPE(negf_atom_map_type), ALLOCATABLE, &
99 DIMENSION(:) :: atom_map_cell0, atom_map_cell1
100 !> energy of the HOMO
101 REAL(kind=dp) :: homo_energy
102 !> diagonal (h_00) and off-diagonal (h_01) blocks of the contact Kohn-Sham matrix ([number_of_spins]).
103 !> The matrix h_01 is of the shape [nao_cell0 x nao_cell1]
104 TYPE(cp_fm_type), ALLOCATABLE, DIMENSION(:) :: h_00, h_01
105 !> diagonal and off-diagonal blocks of the density matrix
106 TYPE(cp_fm_type), ALLOCATABLE, DIMENSION(:) :: rho_00, rho_01
107 !> diagonal and off-diagonal blocks of the overlap matrix
108 TYPE(cp_fm_type), POINTER :: s_00 => null(), s_01 => null()
109 END TYPE negf_env_contact_type
110
111! **************************************************************************************************
112!> \brief NEGF environment.
113!> \author Sergey Chulkov
114! **************************************************************************************************
115 TYPE negf_env_type
116 !> contact-specific NEGF environments
117 TYPE(negf_env_contact_type), ALLOCATABLE, &
118 DIMENSION(:) :: contacts
119 !> Kohn-Sham matrix of the scattering region
120 TYPE(cp_fm_type), ALLOCATABLE, DIMENSION(:) :: h_s
121 !> Kohn-Sham matrix of the scattering region -- contact interface ([nspins, ncontacts])
122 TYPE(cp_fm_type), ALLOCATABLE, DIMENSION(:, :) :: h_sc
123 !> overlap matrix of the scattering region
124 TYPE(cp_fm_type), POINTER :: s_s => null()
125 !> an external Hartree potential in atomic basis set representation
126 TYPE(cp_fm_type), POINTER :: v_hartree_s => null()
127 !> overlap matrix of the scattering region -- contact interface for every contact ([ncontacts])
128 TYPE(cp_fm_type), ALLOCATABLE, DIMENSION(:) :: s_sc
129 !> structure needed for density mixing
130 TYPE(mixing_storage_type), POINTER :: mixing_storage
131 !> density mixing method
132 INTEGER :: mixing_method
133 END TYPE negf_env_type
134
135! **************************************************************************************************
136!> \brief Allocatable list of the type 'negf_atom_map_type'.
137!> \author Sergey Chulkov
138! **************************************************************************************************
139 TYPE negf_atom_map_contact_type
140 TYPE(negf_atom_map_type), ALLOCATABLE, DIMENSION(:) :: atom_map
141 END TYPE negf_atom_map_contact_type
142
143CONTAINS
144
145! **************************************************************************************************
146!> \brief Create a new NEGF environment and compute the relevant Kohn-Sham matrices.
147!> \param negf_env NEGF environment to create
148!> \param sub_env NEGF parallel (sub)group environment
149!> \param negf_control NEGF control
150!> \param force_env the primary force environment
151!> \param negf_mixing_section pointer to a mixing section within the NEGF input section
152!> \param log_unit output unit number
153!> \par History
154!> * 01.2017 created [Sergey Chulkov]
155! **************************************************************************************************
156 SUBROUTINE negf_env_create(negf_env, sub_env, negf_control, force_env, negf_mixing_section, log_unit)
157 TYPE(negf_env_type), INTENT(inout) :: negf_env
158 TYPE(negf_subgroup_env_type), INTENT(in) :: sub_env
159 TYPE(negf_control_type), POINTER :: negf_control
160 TYPE(force_env_type), POINTER :: force_env
161 TYPE(section_vals_type), POINTER :: negf_mixing_section
162 INTEGER, INTENT(in) :: log_unit
163
164 CHARACTER(len=*), PARAMETER :: routinen = 'negf_env_create'
165
166 CHARACTER(len=default_string_length) :: contact_str, force_env_str, &
167 n_force_env_str
168 INTEGER :: handle, icontact, in_use, n_force_env, &
169 ncontacts
170 LOGICAL :: do_kpoints
171 TYPE(cp_blacs_env_type), POINTER :: blacs_env
172 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: matrix_ks_kp, matrix_s_kp
173 TYPE(dft_control_type), POINTER :: dft_control
174 TYPE(force_env_p_type), DIMENSION(:), POINTER :: sub_force_env
175 TYPE(negf_atom_map_contact_type), ALLOCATABLE, &
176 DIMENSION(:) :: map_contact
177 TYPE(pw_r3d_rs_type), POINTER :: v_hartree_rspace
178 TYPE(qs_environment_type), POINTER :: qs_env, qs_env_contact
179 TYPE(qs_subsys_type), POINTER :: subsys, subsys_contact
180
181 CALL timeset(routinen, handle)
182
183 ! ensure we have Quickstep enabled for all force_env
184 NULLIFY (sub_force_env)
185 CALL force_env_get(force_env, in_use=in_use, qs_env=qs_env, sub_force_env=sub_force_env)
186
187 IF (ASSOCIATED(sub_force_env)) THEN
188 n_force_env = SIZE(sub_force_env)
189 ELSE
190 n_force_env = 0
191 END IF
192
193 IF (in_use == use_qs_force) THEN
194 DO icontact = 1, n_force_env
195 CALL force_env_get(sub_force_env(icontact)%force_env, in_use=in_use)
196 IF (in_use /= use_qs_force) EXIT
197 END DO
198 END IF
199
200 IF (in_use /= use_qs_force) THEN
201 cpabort("Quickstep is required for NEGF run.")
202 END IF
203
204 ! check that all mentioned FORCE_EVAL sections are actually present
205 ncontacts = SIZE(negf_control%contacts)
206
207 DO icontact = 1, ncontacts
208 IF (negf_control%contacts(icontact)%force_env_index > n_force_env) THEN
209 WRITE (contact_str, '(I11)') icontact
210 WRITE (force_env_str, '(I11)') negf_control%contacts(icontact)%force_env_index
211 WRITE (n_force_env_str, '(I11)') n_force_env
212
213 CALL cp_abort(__location__, &
214 "Contact number "//trim(adjustl(contact_str))//" is linked with the FORCE_EVAL section number "// &
215 trim(adjustl(force_env_str))//", however only "//trim(adjustl(n_force_env_str))// &
216 " FORCE_EVAL sections have been found. Note that FORCE_EVAL sections are enumerated from 0"// &
217 " and that the primary (0-th) section must contain all the atoms.")
218 END IF
219 END DO
220
221 ! create basic matrices and neighbour lists for the primary force_env,
222 ! so we know how matrix elements are actually distributed across CPUs.
223 CALL qs_energies_init(qs_env, calc_forces=.false.)
224 CALL get_qs_env(qs_env, blacs_env=blacs_env, do_kpoints=do_kpoints, &
225 matrix_s_kp=matrix_s_kp, matrix_ks_kp=matrix_ks_kp, &
226 subsys=subsys, v_hartree_rspace=v_hartree_rspace)
227
228 IF (do_kpoints) THEN
229 cpabort("k-points are currently not supported for device FORCE_EVAL")
230 END IF
231
232 ! stage 1: map the atoms between the device force_env and all contact force_env-s
233 ALLOCATE (negf_env%contacts(ncontacts))
234 ALLOCATE (map_contact(ncontacts))
235
236 DO icontact = 1, ncontacts
237 IF (negf_control%contacts(icontact)%force_env_index > 0) THEN
238 CALL force_env_get(sub_force_env(negf_control%contacts(icontact)%force_env_index)%force_env, qs_env=qs_env_contact)
239 CALL get_qs_env(qs_env_contact, subsys=subsys_contact)
240
241 CALL negf_env_contact_init_maps(contact_env=negf_env%contacts(icontact), &
242 contact_control=negf_control%contacts(icontact), &
243 atom_map=map_contact(icontact)%atom_map, &
244 eps_geometry=negf_control%eps_geometry, &
245 subsys_device=subsys, &
246 subsys_contact=subsys_contact)
247
248 IF (negf_env%contacts(icontact)%direction_axis == 0) THEN
249 WRITE (contact_str, '(I11)') icontact
250 WRITE (force_env_str, '(I11)') negf_control%contacts(icontact)%force_env_index
251 CALL cp_abort(__location__, &
252 "One lattice vector of the contact unit cell (FORCE_EVAL section "// &
253 trim(adjustl(force_env_str))//") must be parallel to the direction of the contact "// &
254 trim(adjustl(contact_str))//".")
255 END IF
256 END IF
257 END DO
258
259 ! stage 2: obtain relevant Kohn-Sham matrix blocks for each contact (separate bulk DFT calculation)
260 DO icontact = 1, ncontacts
261 IF (negf_control%contacts(icontact)%force_env_index > 0) THEN
262 IF (log_unit > 0) &
263 WRITE (log_unit, '(/,T2,A,T70,I11)') "NEGF| Construct the Kohn-Sham matrix for the contact ", icontact
264
265 CALL force_env_get(sub_force_env(negf_control%contacts(icontact)%force_env_index)%force_env, qs_env=qs_env_contact)
266
267 CALL qs_energies(qs_env_contact, consistent_energies=.false., calc_forces=.false.)
268
269 CALL negf_env_contact_init_matrices(contact_env=negf_env%contacts(icontact), sub_env=sub_env, &
270 qs_env_contact=qs_env_contact, matrix_s_device=matrix_s_kp(1, 1)%matrix)
271 END IF
272 END DO
273
274 ! obtain an initial KS-matrix for the scattering region
275 CALL qs_energies(qs_env, consistent_energies=.false., calc_forces=.false.)
276
277 ! *** obtain relevant Kohn-Sham matrix blocks for each contact with no separate FORCE_ENV ***
278 DO icontact = 1, ncontacts
279 IF (negf_control%contacts(icontact)%force_env_index <= 0) THEN
280 CALL negf_env_contact_init_matrices_gamma(contact_env=negf_env%contacts(icontact), &
281 contact_control=negf_control%contacts(icontact), &
282 sub_env=sub_env, qs_env=qs_env, &
283 eps_geometry=negf_control%eps_geometry)
284 END IF
285 END DO
286
287 ! extract device-related matrix blocks
288 CALL negf_env_device_init_matrices(negf_env, negf_control, sub_env, qs_env)
289
290 ! electron density mixing;
291 ! the input section below should be consistent with the subroutine create_negf_section()
292 NULLIFY (negf_env%mixing_storage)
293 CALL section_vals_val_get(negf_mixing_section, "METHOD", i_val=negf_env%mixing_method)
294
295 CALL get_qs_env(qs_env, dft_control=dft_control)
296 ALLOCATE (negf_env%mixing_storage)
297 CALL mixing_storage_create(negf_env%mixing_storage, negf_mixing_section, &
298 negf_env%mixing_method, dft_control%qs_control%cutoff)
299
300 CALL timestop(handle)
301 END SUBROUTINE negf_env_create
302
303! **************************************************************************************************
304!> \brief Establish mapping between the primary and the contact force environments
305!> \param contact_env NEGF environment for the given contact (modified on exit)
306!> \param contact_control NEGF control
307!> \param atom_map atomic map
308!> \param eps_geometry accuracy in mapping atoms between different force environments
309!> \param subsys_device QuickStep subsystem of the device force environment
310!> \param subsys_contact QuickStep subsystem of the contact force environment
311!> \author Sergey Chulkov
312! **************************************************************************************************
313 SUBROUTINE negf_env_contact_init_maps(contact_env, contact_control, atom_map, &
314 eps_geometry, subsys_device, subsys_contact)
315 TYPE(negf_env_contact_type), INTENT(inout) :: contact_env
316 TYPE(negf_control_contact_type), INTENT(in) :: contact_control
317 TYPE(negf_atom_map_type), ALLOCATABLE, &
318 DIMENSION(:), INTENT(inout) :: atom_map
319 REAL(kind=dp), INTENT(in) :: eps_geometry
320 TYPE(qs_subsys_type), POINTER :: subsys_device, subsys_contact
321
322 CHARACTER(LEN=*), PARAMETER :: routinen = 'negf_env_contact_init_maps'
323
324 INTEGER :: handle, natoms
325
326 CALL timeset(routinen, handle)
327
328 CALL contact_direction_vector(contact_env%origin, &
329 contact_env%direction_vector, &
330 contact_env%origin_bias, &
331 contact_env%direction_vector_bias, &
332 contact_control%atomlist_screening, &
333 contact_control%atomlist_bulk, &
334 subsys_device)
335
336 contact_env%direction_axis = contact_direction_axis(contact_env%direction_vector, subsys_contact, eps_geometry)
337
338 IF (contact_env%direction_axis /= 0) THEN
339 natoms = SIZE(contact_control%atomlist_bulk)
340 ALLOCATE (atom_map(natoms))
341
342 ! map atom listed in 'contact_control%atomlist_bulk' to the corresponding atom/cell replica from the contact force_env
343 CALL negf_map_atomic_indices(atom_map=atom_map, &
344 atom_list=contact_control%atomlist_bulk, &
345 subsys_device=subsys_device, &
346 subsys_contact=subsys_contact, &
347 eps_geometry=eps_geometry)
348
349 ! list atoms from 'contact_control%atomlist_bulk' which belong to
350 ! the primary unit cell of the bulk region for the given contact
351 CALL list_atoms_in_bulk_primary_unit_cell(atomlist_cell0=contact_env%atomlist_cell0, &
352 atom_map_cell0=contact_env%atom_map_cell0, &
353 atomlist_bulk=contact_control%atomlist_bulk, &
354 atom_map=atom_map, &
355 origin=contact_env%origin, &
356 direction_vector=contact_env%direction_vector, &
357 direction_axis=contact_env%direction_axis, &
358 subsys_device=subsys_device)
359
360 ! secondary unit cell
361 CALL list_atoms_in_bulk_secondary_unit_cell(atomlist_cell1=contact_env%atomlist_cell1, &
362 atom_map_cell1=contact_env%atom_map_cell1, &
363 atomlist_bulk=contact_control%atomlist_bulk, &
364 atom_map=atom_map, &
365 origin=contact_env%origin, &
366 direction_vector=contact_env%direction_vector, &
367 direction_axis=contact_env%direction_axis, &
368 subsys_device=subsys_device)
369 END IF
370
371 CALL timestop(handle)
372 END SUBROUTINE negf_env_contact_init_maps
373
374! **************************************************************************************************
375!> \brief Extract relevant matrix blocks for the given contact.
376!> \param contact_env NEGF environment for the contact (modified on exit)
377!> \param sub_env NEGF parallel (sub)group environment
378!> \param qs_env_contact QuickStep environment for the contact force environment
379!> \param matrix_s_device overlap matrix from device force environment
380!> \author Sergey Chulkov
381! **************************************************************************************************
382 SUBROUTINE negf_env_contact_init_matrices(contact_env, sub_env, qs_env_contact, matrix_s_device)
383 TYPE(negf_env_contact_type), INTENT(inout) :: contact_env
384 TYPE(negf_subgroup_env_type), INTENT(in) :: sub_env
385 TYPE(qs_environment_type), POINTER :: qs_env_contact
386 TYPE(dbcsr_type), POINTER :: matrix_s_device
387
388 CHARACTER(LEN=*), PARAMETER :: routinen = 'negf_env_contact_init_matrices'
389
390 INTEGER :: handle, iatom, ispin, nao, natoms, &
391 nimages, nspins
392 INTEGER, ALLOCATABLE, DIMENSION(:) :: atom_list0, atom_list1
393 INTEGER, ALLOCATABLE, DIMENSION(:, :) :: index_to_cell, is_same_cell
394 INTEGER, DIMENSION(:, :, :), POINTER :: cell_to_index
395 LOGICAL :: do_kpoints
396 TYPE(cp_fm_struct_type), POINTER :: fm_struct
397 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: matrix_ks_kp, matrix_s_kp, rho_ao_kp
398 TYPE(dbcsr_type), POINTER :: matrix_s_ref
399 TYPE(dft_control_type), POINTER :: dft_control
400 TYPE(kpoint_type), POINTER :: kpoints
401 TYPE(mp_para_env_type), POINTER :: para_env
402 TYPE(qs_rho_type), POINTER :: rho_struct
403 TYPE(qs_subsys_type), POINTER :: subsys
404
405 CALL timeset(routinen, handle)
406
407 CALL get_qs_env(qs_env_contact, &
408 dft_control=dft_control, &
409 do_kpoints=do_kpoints, &
410 kpoints=kpoints, &
411 matrix_ks_kp=matrix_ks_kp, &
412 matrix_s_kp=matrix_s_kp, &
413 para_env=para_env, &
414 rho=rho_struct, &
415 subsys=subsys)
416 CALL qs_rho_get(rho_struct, rho_ao_kp=rho_ao_kp)
417
418 CALL negf_homo_energy_estimate(contact_env%homo_energy, qs_env_contact)
419
420 natoms = SIZE(contact_env%atomlist_cell0)
421 ALLOCATE (atom_list0(natoms))
422 DO iatom = 1, natoms
423 atom_list0(iatom) = contact_env%atom_map_cell0(iatom)%iatom
424
425 ! with no k-points there is one-to-one correspondence between the primary unit cell
426 ! of the contact force_env and the first contact unit cell of the device force_env
427 IF (sum(abs(contact_env%atom_map_cell0(iatom)%cell(:))) > 0) THEN
428 cpabort("NEGF K-points are not currently supported")
429 END IF
430 END DO
431
432 cpassert(SIZE(contact_env%atomlist_cell1) == natoms)
433 ALLOCATE (atom_list1(natoms))
434 DO iatom = 1, natoms
435 atom_list1(iatom) = contact_env%atom_map_cell1(iatom)%iatom
436 END DO
437
438 nspins = dft_control%nspins
439 nimages = dft_control%nimages
440
441 IF (do_kpoints) THEN
442 CALL get_kpoint_info(kpoints, cell_to_index=cell_to_index)
443 ELSE
444 ALLOCATE (cell_to_index(0:0, 0:0, 0:0))
445 cell_to_index(0, 0, 0) = 1
446 END IF
447
448 ALLOCATE (index_to_cell(3, nimages))
449 CALL invert_cell_to_index(cell_to_index, nimages, index_to_cell)
450 IF (.NOT. do_kpoints) DEALLOCATE (cell_to_index)
451
452 NULLIFY (fm_struct)
453 nao = number_of_atomic_orbitals(subsys, atom_list0)
454 CALL cp_fm_struct_create(fm_struct, nrow_global=nao, ncol_global=nao, context=sub_env%blacs_env)
455
456 ! ++ create matrices: s_00, s_01
457 ALLOCATE (contact_env%s_00, contact_env%s_01)
458 CALL cp_fm_create(contact_env%s_00, fm_struct)
459 CALL cp_fm_create(contact_env%s_01, fm_struct)
460
461 ! ++ create matrices: h_00, h_01, rho_00, rho_01
462 ALLOCATE (contact_env%h_00(nspins), contact_env%h_01(nspins))
463 ALLOCATE (contact_env%rho_00(nspins), contact_env%rho_01(nspins))
464 DO ispin = 1, nspins
465 CALL cp_fm_create(contact_env%h_00(ispin), fm_struct)
466 CALL cp_fm_create(contact_env%h_01(ispin), fm_struct)
467 CALL cp_fm_create(contact_env%rho_00(ispin), fm_struct)
468 CALL cp_fm_create(contact_env%rho_01(ispin), fm_struct)
469 END DO
470
471 CALL cp_fm_struct_release(fm_struct)
472
473 NULLIFY (matrix_s_ref)
474 CALL dbcsr_init_p(matrix_s_ref)
475 CALL dbcsr_copy(matrix_s_ref, matrix_s_kp(1, 1)%matrix)
476 CALL dbcsr_set(matrix_s_ref, 0.0_dp)
477
478 ALLOCATE (is_same_cell(natoms, natoms))
479
480 CALL negf_reference_contact_matrix(matrix_contact=matrix_s_ref, &
481 matrix_device=matrix_s_device, &
482 atom_list=contact_env%atomlist_cell0, &
483 atom_map=contact_env%atom_map_cell0, &
484 para_env=para_env)
485
486 ! extract matrices: s_00, s_01
487 CALL negf_copy_contact_matrix(fm_cell0=contact_env%s_00, &
488 fm_cell1=contact_env%s_01, &
489 direction_axis=contact_env%direction_axis, &
490 matrix_kp=matrix_s_kp(1, :), &
491 index_to_cell=index_to_cell, &
492 atom_list0=atom_list0, atom_list1=atom_list1, &
493 subsys=subsys, mpi_comm_global=para_env, &
494 is_same_cell=is_same_cell, matrix_ref=matrix_s_ref)
495
496 ! extract matrices: h_00, h_01, rho_00, rho_01
497 DO ispin = 1, nspins
498 CALL negf_copy_contact_matrix(fm_cell0=contact_env%h_00(ispin), &
499 fm_cell1=contact_env%h_01(ispin), &
500 direction_axis=contact_env%direction_axis, &
501 matrix_kp=matrix_ks_kp(ispin, :), &
502 index_to_cell=index_to_cell, &
503 atom_list0=atom_list0, atom_list1=atom_list1, &
504 subsys=subsys, mpi_comm_global=para_env, &
505 is_same_cell=is_same_cell)
506
507 CALL negf_copy_contact_matrix(fm_cell0=contact_env%rho_00(ispin), &
508 fm_cell1=contact_env%rho_01(ispin), &
509 direction_axis=contact_env%direction_axis, &
510 matrix_kp=rho_ao_kp(ispin, :), &
511 index_to_cell=index_to_cell, &
512 atom_list0=atom_list0, atom_list1=atom_list1, &
513 subsys=subsys, mpi_comm_global=para_env, &
514 is_same_cell=is_same_cell)
515 END DO
516
517 DEALLOCATE (is_same_cell)
518 CALL dbcsr_deallocate_matrix(matrix_s_ref)
519 DEALLOCATE (index_to_cell)
520 DEALLOCATE (atom_list0, atom_list1)
521
522 CALL timestop(handle)
523 END SUBROUTINE negf_env_contact_init_matrices
524
525! **************************************************************************************************
526!> \brief Extract relevant matrix blocks for the given contact using the device's force environment.
527!> \param contact_env NEGF environment for the contact (modified on exit)
528!> \param contact_control NEGF control for the contact
529!> \param sub_env NEGF parallel (sub)group environment
530!> \param qs_env QuickStep environment for the device force environment
531!> \param eps_geometry accuracy in Cartesian coordinates
532!> \author Sergey Chulkov
533! **************************************************************************************************
534 SUBROUTINE negf_env_contact_init_matrices_gamma(contact_env, contact_control, sub_env, qs_env, eps_geometry)
535 TYPE(negf_env_contact_type), INTENT(inout) :: contact_env
536 TYPE(negf_control_contact_type), INTENT(in) :: contact_control
537 TYPE(negf_subgroup_env_type), INTENT(in) :: sub_env
538 TYPE(qs_environment_type), POINTER :: qs_env
539 REAL(kind=dp), INTENT(in) :: eps_geometry
540
541 CHARACTER(LEN=*), PARAMETER :: routinen = 'negf_env_contact_init_matrices_gamma'
542
543 INTEGER :: handle, iatom, icell, ispin, nao_c, &
544 nspins
545 LOGICAL :: do_kpoints
546 REAL(kind=dp), DIMENSION(2) :: r2_origin_cell
547 REAL(kind=dp), DIMENSION(3) :: direction_vector, origin
548 TYPE(cp_fm_struct_type), POINTER :: fm_struct
549 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: matrix_ks_kp, matrix_s_kp, rho_ao_kp
550 TYPE(dft_control_type), POINTER :: dft_control
551 TYPE(mp_para_env_type), POINTER :: para_env
552 TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
553 TYPE(qs_rho_type), POINTER :: rho_struct
554 TYPE(qs_subsys_type), POINTER :: subsys
555
556 CALL timeset(routinen, handle)
557
558 CALL get_qs_env(qs_env, &
559 dft_control=dft_control, &
560 do_kpoints=do_kpoints, &
561 matrix_ks_kp=matrix_ks_kp, &
562 matrix_s_kp=matrix_s_kp, &
563 para_env=para_env, &
564 rho=rho_struct, &
565 subsys=subsys)
566 CALL qs_rho_get(rho_struct, rho_ao_kp=rho_ao_kp)
567
568 IF (do_kpoints) THEN
569 CALL cp_abort(__location__, &
570 "K-points in device region have not been implemented yet.")
571 END IF
572
573 nspins = dft_control%nspins
574
575 nao_c = number_of_atomic_orbitals(subsys, contact_control%atomlist_cell(1)%vector)
576 IF (number_of_atomic_orbitals(subsys, contact_control%atomlist_cell(2)%vector) /= nao_c) THEN
577 CALL cp_abort(__location__, &
578 "Primary and secondary bulk contact cells should be identical "// &
579 "in terms of the number of atoms of each kind, and their basis sets. "// &
580 "No single atom, however, can be shared between these two cells.")
581 END IF
582
583 contact_env%homo_energy = 0.0_dp
584
585 CALL contact_direction_vector(contact_env%origin, &
586 contact_env%direction_vector, &
587 contact_env%origin_bias, &
588 contact_env%direction_vector_bias, &
589 contact_control%atomlist_screening, &
590 contact_control%atomlist_bulk, &
591 subsys)
592
593 contact_env%direction_axis = contact_direction_axis(contact_env%direction_vector, subsys, eps_geometry)
594
595 ! choose the primary and secondary contact unit cells
596 CALL qs_subsys_get(subsys, particle_set=particle_set)
597
598 origin = particle_set(contact_control%atomlist_screening(1))%r
599 DO iatom = 2, SIZE(contact_control%atomlist_screening)
600 origin = origin + particle_set(contact_control%atomlist_screening(iatom))%r
601 END DO
602 origin = origin/real(SIZE(contact_control%atomlist_screening), kind=dp)
603
604 DO icell = 1, 2
605 direction_vector = particle_set(contact_control%atomlist_cell(icell)%vector(1))%r
606 DO iatom = 2, SIZE(contact_control%atomlist_cell(icell)%vector)
607 direction_vector = direction_vector + particle_set(contact_control%atomlist_cell(icell)%vector(iatom))%r
608 END DO
609 direction_vector = direction_vector/real(SIZE(contact_control%atomlist_cell(icell)%vector), kind=dp)
610 direction_vector = direction_vector - origin
611 r2_origin_cell(icell) = dot_product(direction_vector, direction_vector)
612 END DO
613
614 IF (sqrt(abs(r2_origin_cell(1) - r2_origin_cell(2))) < eps_geometry) THEN
615 ! primary and secondary bulk unit cells should not overlap;
616 ! currently we check that they are different by at least one atom that is, indeed, not sufficient.
617 CALL cp_abort(__location__, &
618 "Primary and secondary bulk contact cells should not overlap ")
619 ELSE IF (r2_origin_cell(1) < r2_origin_cell(2)) THEN
620 ALLOCATE (contact_env%atomlist_cell0(SIZE(contact_control%atomlist_cell(1)%vector)))
621 contact_env%atomlist_cell0(:) = contact_control%atomlist_cell(1)%vector(:)
622 ALLOCATE (contact_env%atomlist_cell1(SIZE(contact_control%atomlist_cell(2)%vector)))
623 contact_env%atomlist_cell1(:) = contact_control%atomlist_cell(2)%vector(:)
624 ELSE
625 ALLOCATE (contact_env%atomlist_cell0(SIZE(contact_control%atomlist_cell(2)%vector)))
626 contact_env%atomlist_cell0(:) = contact_control%atomlist_cell(2)%vector(:)
627 ALLOCATE (contact_env%atomlist_cell1(SIZE(contact_control%atomlist_cell(1)%vector)))
628 contact_env%atomlist_cell1(:) = contact_control%atomlist_cell(1)%vector(:)
629 END IF
630
631 NULLIFY (fm_struct)
632 CALL cp_fm_struct_create(fm_struct, nrow_global=nao_c, ncol_global=nao_c, context=sub_env%blacs_env)
633 ALLOCATE (contact_env%h_00(nspins), contact_env%h_01(nspins))
634 ALLOCATE (contact_env%rho_00(nspins), contact_env%rho_01(nspins))
635 DO ispin = 1, nspins
636 CALL cp_fm_create(contact_env%h_00(ispin), fm_struct)
637 CALL cp_fm_create(contact_env%h_01(ispin), fm_struct)
638 CALL cp_fm_create(contact_env%rho_00(ispin), fm_struct)
639 CALL cp_fm_create(contact_env%rho_01(ispin), fm_struct)
640 END DO
641 ALLOCATE (contact_env%s_00, contact_env%s_01)
642 CALL cp_fm_create(contact_env%s_00, fm_struct)
643 CALL cp_fm_create(contact_env%s_01, fm_struct)
644 CALL cp_fm_struct_release(fm_struct)
645
646 DO ispin = 1, nspins
647 CALL negf_copy_sym_dbcsr_to_fm_submat(matrix=matrix_ks_kp(ispin, 1)%matrix, &
648 fm=contact_env%h_00(ispin), &
649 atomlist_row=contact_env%atomlist_cell0, &
650 atomlist_col=contact_env%atomlist_cell0, &
651 subsys=subsys, mpi_comm_global=para_env, &
652 do_upper_diag=.true., do_lower=.true.)
653 CALL negf_copy_sym_dbcsr_to_fm_submat(matrix=matrix_ks_kp(ispin, 1)%matrix, &
654 fm=contact_env%h_01(ispin), &
655 atomlist_row=contact_env%atomlist_cell0, &
656 atomlist_col=contact_env%atomlist_cell1, &
657 subsys=subsys, mpi_comm_global=para_env, &
658 do_upper_diag=.true., do_lower=.true.)
659
660 CALL negf_copy_sym_dbcsr_to_fm_submat(matrix=rho_ao_kp(ispin, 1)%matrix, &
661 fm=contact_env%rho_00(ispin), &
662 atomlist_row=contact_env%atomlist_cell0, &
663 atomlist_col=contact_env%atomlist_cell0, &
664 subsys=subsys, mpi_comm_global=para_env, &
665 do_upper_diag=.true., do_lower=.true.)
666 CALL negf_copy_sym_dbcsr_to_fm_submat(matrix=rho_ao_kp(ispin, 1)%matrix, &
667 fm=contact_env%rho_01(ispin), &
668 atomlist_row=contact_env%atomlist_cell0, &
669 atomlist_col=contact_env%atomlist_cell1, &
670 subsys=subsys, mpi_comm_global=para_env, &
671 do_upper_diag=.true., do_lower=.true.)
672 END DO
673
674 CALL negf_copy_sym_dbcsr_to_fm_submat(matrix=matrix_s_kp(1, 1)%matrix, &
675 fm=contact_env%s_00, &
676 atomlist_row=contact_env%atomlist_cell0, &
677 atomlist_col=contact_env%atomlist_cell0, &
678 subsys=subsys, mpi_comm_global=para_env, &
679 do_upper_diag=.true., do_lower=.true.)
680 CALL negf_copy_sym_dbcsr_to_fm_submat(matrix=matrix_s_kp(1, 1)%matrix, &
681 fm=contact_env%s_01, &
682 atomlist_row=contact_env%atomlist_cell0, &
683 atomlist_col=contact_env%atomlist_cell1, &
684 subsys=subsys, mpi_comm_global=para_env, &
685 do_upper_diag=.true., do_lower=.true.)
686
687 CALL timestop(handle)
688 END SUBROUTINE negf_env_contact_init_matrices_gamma
689
690! **************************************************************************************************
691!> \brief Extract relevant matrix blocks for the scattering region as well as
692!> all the scattering -- contact interface regions.
693!> \param negf_env NEGF environment (modified on exit)
694!> \param negf_control NEGF control
695!> \param sub_env NEGF parallel (sub)group environment
696!> \param qs_env Primary QuickStep environment
697!> \author Sergey Chulkov
698! **************************************************************************************************
699 SUBROUTINE negf_env_device_init_matrices(negf_env, negf_control, sub_env, qs_env)
700 TYPE(negf_env_type), INTENT(inout) :: negf_env
701 TYPE(negf_control_type), POINTER :: negf_control
702 TYPE(negf_subgroup_env_type), INTENT(in) :: sub_env
703 TYPE(qs_environment_type), POINTER :: qs_env
704
705 CHARACTER(LEN=*), PARAMETER :: routinen = 'negf_env_device_init_matrices'
706
707 INTEGER :: handle, icontact, ispin, nao_c, nao_s, &
708 ncontacts, nspins
709 LOGICAL :: do_kpoints
710 TYPE(cp_fm_struct_type), POINTER :: fm_struct
711 TYPE(dbcsr_p_type) :: hmat
712 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: matrix_ks_kp, matrix_s_kp
713 TYPE(dft_control_type), POINTER :: dft_control
714 TYPE(mp_para_env_type), POINTER :: para_env
715 TYPE(pw_env_type), POINTER :: pw_env
716 TYPE(pw_pool_type), POINTER :: pw_pool
717 TYPE(pw_r3d_rs_type) :: v_hartree
718 TYPE(qs_subsys_type), POINTER :: subsys
719
720 CALL timeset(routinen, handle)
721
722 IF (ALLOCATED(negf_control%atomlist_S_screening)) THEN
723 CALL get_qs_env(qs_env, &
724 dft_control=dft_control, &
725 do_kpoints=do_kpoints, &
726 matrix_ks_kp=matrix_ks_kp, &
727 matrix_s_kp=matrix_s_kp, &
728 para_env=para_env, &
729 pw_env=pw_env, &
730 subsys=subsys)
731 CALL pw_env_get(pw_env, auxbas_pw_pool=pw_pool)
732
733 IF (do_kpoints) THEN
734 CALL cp_abort(__location__, &
735 "K-points in device region have not been implemented yet.")
736 END IF
737
738 ncontacts = SIZE(negf_control%contacts)
739 nspins = dft_control%nspins
740
741 NULLIFY (fm_struct)
742 nao_s = number_of_atomic_orbitals(subsys, negf_control%atomlist_S_screening)
743
744 ! ++ create matrices: h_s, s_s
745 NULLIFY (negf_env%s_s, negf_env%v_hartree_s, fm_struct)
746 ALLOCATE (negf_env%h_s(nspins))
747
748 CALL cp_fm_struct_create(fm_struct, nrow_global=nao_s, ncol_global=nao_s, context=sub_env%blacs_env)
749 ALLOCATE (negf_env%s_s)
750 CALL cp_fm_create(negf_env%s_s, fm_struct)
751 DO ispin = 1, nspins
752 CALL cp_fm_create(negf_env%h_s(ispin), fm_struct)
753 END DO
754 ALLOCATE (negf_env%v_hartree_s)
755 CALL cp_fm_create(negf_env%v_hartree_s, fm_struct)
756 CALL cp_fm_struct_release(fm_struct)
757
758 ! ++ create matrices: h_sc, s_sc
759 ALLOCATE (negf_env%h_sc(nspins, ncontacts), negf_env%s_sc(ncontacts))
760 DO icontact = 1, ncontacts
761 nao_c = number_of_atomic_orbitals(subsys, negf_env%contacts(icontact)%atomlist_cell0)
762 CALL cp_fm_struct_create(fm_struct, nrow_global=nao_s, ncol_global=nao_c, context=sub_env%blacs_env)
763
764 CALL cp_fm_create(negf_env%s_sc(icontact), fm_struct)
765
766 DO ispin = 1, nspins
767 CALL cp_fm_create(negf_env%h_sc(ispin, icontact), fm_struct)
768 END DO
769
770 CALL cp_fm_struct_release(fm_struct)
771 END DO
772
773 ! extract matrices: h_s, s_s
774 DO ispin = 1, nspins
775 CALL negf_copy_sym_dbcsr_to_fm_submat(matrix=matrix_ks_kp(ispin, 1)%matrix, &
776 fm=negf_env%h_s(ispin), &
777 atomlist_row=negf_control%atomlist_S_screening, &
778 atomlist_col=negf_control%atomlist_S_screening, &
779 subsys=subsys, mpi_comm_global=para_env, &
780 do_upper_diag=.true., do_lower=.true.)
781 END DO
782
783 CALL negf_copy_sym_dbcsr_to_fm_submat(matrix=matrix_s_kp(1, 1)%matrix, &
784 fm=negf_env%s_s, &
785 atomlist_row=negf_control%atomlist_S_screening, &
786 atomlist_col=negf_control%atomlist_S_screening, &
787 subsys=subsys, mpi_comm_global=para_env, &
788 do_upper_diag=.true., do_lower=.true.)
789
790 ! v_hartree_s
791 NULLIFY (hmat%matrix)
792 CALL dbcsr_init_p(hmat%matrix)
793 CALL dbcsr_copy(matrix_b=hmat%matrix, matrix_a=matrix_s_kp(1, 1)%matrix)
794 CALL dbcsr_set(hmat%matrix, 0.0_dp)
795
796 CALL pw_pool%create_pw(v_hartree)
797 CALL negf_env_init_v_hartree(v_hartree, negf_env%contacts, negf_control%contacts)
798
799 CALL integrate_v_rspace(v_rspace=v_hartree, hmat=hmat, qs_env=qs_env, &
800 calculate_forces=.false., compute_tau=.false., gapw=.false.)
801
802 CALL pw_pool%give_back_pw(v_hartree)
803
804 CALL negf_copy_sym_dbcsr_to_fm_submat(matrix=hmat%matrix, &
805 fm=negf_env%v_hartree_s, &
806 atomlist_row=negf_control%atomlist_S_screening, &
807 atomlist_col=negf_control%atomlist_S_screening, &
808 subsys=subsys, mpi_comm_global=para_env, &
809 do_upper_diag=.true., do_lower=.true.)
810
811 CALL dbcsr_deallocate_matrix(hmat%matrix)
812
813 ! extract matrices: h_sc, s_sc
814 DO icontact = 1, ncontacts
815 DO ispin = 1, nspins
816 CALL negf_copy_sym_dbcsr_to_fm_submat(matrix=matrix_ks_kp(ispin, 1)%matrix, &
817 fm=negf_env%h_sc(ispin, icontact), &
818 atomlist_row=negf_control%atomlist_S_screening, &
819 atomlist_col=negf_env%contacts(icontact)%atomlist_cell0, &
820 subsys=subsys, mpi_comm_global=para_env, &
821 do_upper_diag=.true., do_lower=.true.)
822 END DO
823
824 CALL negf_copy_sym_dbcsr_to_fm_submat(matrix=matrix_s_kp(1, 1)%matrix, &
825 fm=negf_env%s_sc(icontact), &
826 atomlist_row=negf_control%atomlist_S_screening, &
827 atomlist_col=negf_env%contacts(icontact)%atomlist_cell0, &
828 subsys=subsys, mpi_comm_global=para_env, &
829 do_upper_diag=.true., do_lower=.true.)
830 END DO
831 END IF
832
833 CALL timestop(handle)
834 END SUBROUTINE negf_env_device_init_matrices
835
836! **************************************************************************************************
837!> \brief Contribution to the Hartree potential related to the external bias voltage.
838!> \param v_hartree Hartree potential (modified on exit)
839!> \param contact_env NEGF environment for every contact
840!> \param contact_control NEGF control for every contact
841!> \author Sergey Chulkov
842! **************************************************************************************************
843 SUBROUTINE negf_env_init_v_hartree(v_hartree, contact_env, contact_control)
844 TYPE(pw_r3d_rs_type), INTENT(IN) :: v_hartree
845 TYPE(negf_env_contact_type), DIMENSION(:), &
846 INTENT(in) :: contact_env
847 TYPE(negf_control_contact_type), DIMENSION(:), &
848 INTENT(in) :: contact_control
849
850 CHARACTER(len=*), PARAMETER :: routinen = 'negf_env_init_v_hartree'
851 REAL(kind=dp), PARAMETER :: threshold = 16.0_dp*epsilon(0.0_dp)
852
853 INTEGER :: dx, dy, dz, handle, icontact, ix, iy, &
854 iz, lx, ly, lz, ncontacts, ux, uy, uz
855 REAL(kind=dp) :: dvol, pot, proj, v1, v2
856 REAL(kind=dp), DIMENSION(3) :: dirvector_bias, point_coord, &
857 point_indices, vector
858
859 CALL timeset(routinen, handle)
860
861 ncontacts = SIZE(contact_env)
862 cpassert(SIZE(contact_control) == ncontacts)
863 cpassert(ncontacts == 2)
864
865 dirvector_bias = contact_env(2)%origin_bias - contact_env(1)%origin_bias
866 v1 = contact_control(1)%v_external
867 v2 = contact_control(2)%v_external
868
869 lx = v_hartree%pw_grid%bounds_local(1, 1)
870 ux = v_hartree%pw_grid%bounds_local(2, 1)
871 ly = v_hartree%pw_grid%bounds_local(1, 2)
872 uy = v_hartree%pw_grid%bounds_local(2, 2)
873 lz = v_hartree%pw_grid%bounds_local(1, 3)
874 uz = v_hartree%pw_grid%bounds_local(2, 3)
875
876 dx = v_hartree%pw_grid%npts(1)/2
877 dy = v_hartree%pw_grid%npts(2)/2
878 dz = v_hartree%pw_grid%npts(3)/2
879
880 dvol = v_hartree%pw_grid%dvol
881
882 DO iz = lz, uz
883 point_indices(3) = real(iz + dz, kind=dp)
884 DO iy = ly, uy
885 point_indices(2) = real(iy + dy, kind=dp)
886
887 DO ix = lx, ux
888 point_indices(1) = real(ix + dx, kind=dp)
889 point_coord(:) = matmul(v_hartree%pw_grid%dh, point_indices)
890
891 vector = point_coord - contact_env(1)%origin_bias
892 proj = projection_on_direction_vector(vector, dirvector_bias)
893 IF (proj + threshold >= 0.0_dp .AND. proj - threshold <= 1.0_dp) THEN
894 ! scattering region
895 ! proj == 0 we are at the first contact boundary
896 ! proj == 1 we are at the second contact boundary
897 IF (proj < 0.0_dp) THEN
898 proj = 0.0_dp
899 ELSE IF (proj > 1.0_dp) THEN
900 proj = 1.0_dp
901 END IF
902 pot = v1 + (v2 - v1)*proj
903 ELSE
904 pot = 0.0_dp
905 DO icontact = 1, ncontacts
906 vector = point_coord - contact_env(icontact)%origin_bias
907 proj = projection_on_direction_vector(vector, contact_env(icontact)%direction_vector_bias)
908
909 IF (proj + threshold >= 0.0_dp .AND. proj - threshold <= 1.0_dp) THEN
910 pot = contact_control(icontact)%v_external
911 EXIT
912 END IF
913 END DO
914 END IF
915
916 v_hartree%array(ix, iy, iz) = pot*dvol
917 END DO
918 END DO
919 END DO
920
921 CALL timestop(handle)
922 END SUBROUTINE negf_env_init_v_hartree
923
924! **************************************************************************************************
925!> \brief Detect the axis towards secondary unit cell.
926!> \param direction_vector direction vector
927!> \param subsys_contact QuickStep subsystem of the contact force environment
928!> \param eps_geometry accuracy in mapping atoms between different force environments
929!> \return direction axis: 0 (undefined), 1 (x), 2(y), 3 (z)
930!> \par History
931!> * 08.2017 created [Sergey Chulkov]
932! **************************************************************************************************
933 FUNCTION contact_direction_axis(direction_vector, subsys_contact, eps_geometry) RESULT(direction_axis)
934 REAL(kind=dp), DIMENSION(3), INTENT(in) :: direction_vector
935 TYPE(qs_subsys_type), POINTER :: subsys_contact
936 REAL(kind=dp), INTENT(in) :: eps_geometry
937 INTEGER :: direction_axis
938
939 INTEGER :: i, naxes
940 REAL(kind=dp), DIMENSION(3) :: scaled
941 TYPE(cell_type), POINTER :: cell
942
943 CALL qs_subsys_get(subsys_contact, cell=cell)
944 CALL real_to_scaled(scaled, direction_vector, cell)
945
946 naxes = 0
947 direction_axis = 0 ! initialize to make GCC<=6 happy
948
949 DO i = 1, 3
950 IF (abs(scaled(i)) > eps_geometry) THEN
951 IF (scaled(i) > 0.0_dp) THEN
952 direction_axis = i
953 ELSE
954 direction_axis = -i
955 END IF
956 naxes = naxes + 1
957 END IF
958 END DO
959
960 ! direction_vector is not parallel to one of the unit cell's axis
961 IF (naxes /= 1) direction_axis = 0
962 END FUNCTION contact_direction_axis
963
964! **************************************************************************************************
965!> \brief Estimate energy of the highest spin-alpha occupied molecular orbital.
966!> \param homo_energy HOMO energy (initialised on exit)
967!> \param qs_env QuickStep environment
968!> \par History
969!> * 01.2017 created [Sergey Chulkov]
970! **************************************************************************************************
971 SUBROUTINE negf_homo_energy_estimate(homo_energy, qs_env)
972 REAL(kind=dp), INTENT(out) :: homo_energy
973 TYPE(qs_environment_type), POINTER :: qs_env
974
975 CHARACTER(LEN=*), PARAMETER :: routinen = 'negf_homo_energy_estimate'
976 INTEGER, PARAMETER :: gamma_point = 1
977
978 INTEGER :: handle, homo, ikpgr, ikpoint, imo, &
979 ispin, kplocal, nmo, nspins
980 INTEGER, DIMENSION(2) :: kp_range
981 LOGICAL :: do_kpoints
982 REAL(kind=dp) :: my_homo_energy
983 REAL(kind=dp), DIMENSION(:), POINTER :: eigenvalues
984 TYPE(kpoint_env_p_type), DIMENSION(:), POINTER :: kp_env
985 TYPE(kpoint_type), POINTER :: kpoints
986 TYPE(mo_set_type), DIMENSION(:), POINTER :: mos
987 TYPE(mo_set_type), DIMENSION(:, :), POINTER :: mos_kp
988 TYPE(mp_para_env_type), POINTER :: para_env, para_env_kp
989
990 CALL timeset(routinen, handle)
991 my_homo_energy = 0.0_dp
992
993 CALL get_qs_env(qs_env, para_env=para_env, mos=mos, kpoints=kpoints, do_kpoints=do_kpoints)
994
995 IF (do_kpoints) THEN
996 CALL get_kpoint_info(kpoints, kp_env=kp_env, kp_range=kp_range, para_env_kp=para_env_kp)
997
998 ! looking for a processor that holds the gamma point
999 IF (para_env_kp%mepos == 0 .AND. kp_range(1) <= gamma_point .AND. kp_range(2) >= gamma_point) THEN
1000 kplocal = kp_range(2) - kp_range(1) + 1
1001
1002 DO ikpgr = 1, kplocal
1003 CALL get_kpoint_env(kp_env(ikpgr)%kpoint_env, nkpoint=ikpoint, mos=mos_kp)
1004
1005 IF (ikpoint == gamma_point) THEN
1006 ! mos_kp(component, spin), where component = 1 (real), or 2 (imaginary)
1007 CALL get_mo_set(mos_kp(1, 1), homo=homo, eigenvalues=eigenvalues) ! mu=fermi_level
1008
1009 my_homo_energy = eigenvalues(homo)
1010 EXIT
1011 END IF
1012 END DO
1013 END IF
1014
1015 CALL para_env%sum(my_homo_energy)
1016 ELSE
1017 ! Hamiltonian of the bulk contact region has been computed without k-points.
1018 ! Try to obtain the HOMO energy assuming there is no OT. We probably should abort here
1019 ! as we do need a second replica of the bulk contact unit cell along transport
1020 ! direction anyway which is not available without k-points.
1021
1022 cpwarn("It is strongly advised to use k-points within all contact FORCE_EVAL-s")
1023
1024 nspins = SIZE(mos)
1025
1026 spin_loop: DO ispin = 1, nspins
1027 CALL get_mo_set(mos(ispin), homo=homo, nmo=nmo, eigenvalues=eigenvalues)
1028
1029 DO imo = nmo, 1, -1
1030 IF (eigenvalues(imo) /= 0.0_dp) EXIT spin_loop
1031 END DO
1032 END DO spin_loop
1033
1034 IF (imo == 0) THEN
1035 cpabort("Orbital transformation (OT) for contact FORCE_EVAL-s is not supported")
1036 END IF
1037
1038 my_homo_energy = eigenvalues(homo)
1039 END IF
1040
1041 homo_energy = my_homo_energy
1042 CALL timestop(handle)
1043 END SUBROUTINE negf_homo_energy_estimate
1044
1045! **************************************************************************************************
1046!> \brief List atoms from the contact's primary unit cell.
1047!> \param atomlist_cell0 list of atoms belonging to the contact's primary unit cell
1048!> (allocate and initialised on exit)
1049!> \param atom_map_cell0 atomic map of atoms from 'atomlist_cell0' (allocate and initialised on exit)
1050!> \param atomlist_bulk list of atoms belonging to the bulk contact region
1051!> \param atom_map atomic map of atoms from 'atomlist_bulk'
1052!> \param origin origin of the contact
1053!> \param direction_vector direction vector of the contact
1054!> \param direction_axis axis towards secondary unit cell
1055!> \param subsys_device QuickStep subsystem of the device force environment
1056!> \par History
1057!> * 08.2017 created [Sergey Chulkov]
1058! **************************************************************************************************
1059 SUBROUTINE list_atoms_in_bulk_primary_unit_cell(atomlist_cell0, atom_map_cell0, atomlist_bulk, atom_map, &
1060 origin, direction_vector, direction_axis, subsys_device)
1061 INTEGER, ALLOCATABLE, DIMENSION(:), INTENT(inout) :: atomlist_cell0
1062 TYPE(negf_atom_map_type), ALLOCATABLE, &
1063 DIMENSION(:), INTENT(inout) :: atom_map_cell0
1064 INTEGER, DIMENSION(:), INTENT(in) :: atomlist_bulk
1065 TYPE(negf_atom_map_type), DIMENSION(:), INTENT(in) :: atom_map
1066 REAL(kind=dp), DIMENSION(3), INTENT(in) :: origin, direction_vector
1067 INTEGER, INTENT(in) :: direction_axis
1068 TYPE(qs_subsys_type), POINTER :: subsys_device
1069
1070 CHARACTER(LEN=*), PARAMETER :: routinen = 'list_atoms_in_bulk_primary_unit_cell'
1071
1072 INTEGER :: atom_min, dir_axis_min, &
1073 direction_axis_abs, handle, iatom, &
1074 natoms_bulk, natoms_cell0
1075 REAL(kind=dp) :: proj, proj_min
1076 REAL(kind=dp), DIMENSION(3) :: vector
1077 TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
1078
1079 CALL timeset(routinen, handle)
1080 CALL qs_subsys_get(subsys_device, particle_set=particle_set)
1081
1082 natoms_bulk = SIZE(atomlist_bulk)
1083 cpassert(SIZE(atom_map, 1) == natoms_bulk)
1084 direction_axis_abs = abs(direction_axis)
1085
1086 ! looking for the nearest atom from the scattering region
1087 proj_min = 1.0_dp
1088 atom_min = 1
1089 DO iatom = 1, natoms_bulk
1090 vector = particle_set(atomlist_bulk(iatom))%r - origin
1091 proj = projection_on_direction_vector(vector, direction_vector)
1092
1093 IF (proj < proj_min) THEN
1094 proj_min = proj
1095 atom_min = iatom
1096 END IF
1097 END DO
1098
1099 dir_axis_min = atom_map(atom_min)%cell(direction_axis_abs)
1100
1101 natoms_cell0 = 0
1102 DO iatom = 1, natoms_bulk
1103 IF (atom_map(iatom)%cell(direction_axis_abs) == dir_axis_min) &
1104 natoms_cell0 = natoms_cell0 + 1
1105 END DO
1106
1107 ALLOCATE (atomlist_cell0(natoms_cell0))
1108 ALLOCATE (atom_map_cell0(natoms_cell0))
1109
1110 natoms_cell0 = 0
1111 DO iatom = 1, natoms_bulk
1112 IF (atom_map(iatom)%cell(direction_axis_abs) == dir_axis_min) THEN
1113 natoms_cell0 = natoms_cell0 + 1
1114 atomlist_cell0(natoms_cell0) = atomlist_bulk(iatom)
1115 atom_map_cell0(natoms_cell0) = atom_map(iatom)
1116 END IF
1117 END DO
1118
1119 CALL timestop(handle)
1120 END SUBROUTINE list_atoms_in_bulk_primary_unit_cell
1121
1122! **************************************************************************************************
1123!> \brief List atoms from the contact's secondary unit cell.
1124!> \param atomlist_cell1 list of atoms belonging to the contact's secondary unit cell
1125!> (allocate and initialised on exit)
1126!> \param atom_map_cell1 atomic map of atoms from 'atomlist_cell1'
1127!> (allocate and initialised on exit)
1128!> \param atomlist_bulk list of atoms belonging to the bulk contact region
1129!> \param atom_map atomic map of atoms from 'atomlist_bulk'
1130!> \param origin origin of the contact
1131!> \param direction_vector direction vector of the contact
1132!> \param direction_axis axis towards the secondary unit cell
1133!> \param subsys_device QuickStep subsystem of the device force environment
1134!> \par History
1135!> * 11.2017 created [Sergey Chulkov]
1136!> \note Cloned from list_atoms_in_bulk_primary_unit_cell. Will be removed once we can managed to
1137!> maintain consistency between real-space matrices from different force_eval sections.
1138! **************************************************************************************************
1139 SUBROUTINE list_atoms_in_bulk_secondary_unit_cell(atomlist_cell1, atom_map_cell1, atomlist_bulk, atom_map, &
1140 origin, direction_vector, direction_axis, subsys_device)
1141 INTEGER, ALLOCATABLE, DIMENSION(:), INTENT(inout) :: atomlist_cell1
1142 TYPE(negf_atom_map_type), ALLOCATABLE, &
1143 DIMENSION(:), INTENT(inout) :: atom_map_cell1
1144 INTEGER, DIMENSION(:), INTENT(in) :: atomlist_bulk
1145 TYPE(negf_atom_map_type), DIMENSION(:), INTENT(in) :: atom_map
1146 REAL(kind=dp), DIMENSION(3), INTENT(in) :: origin, direction_vector
1147 INTEGER, INTENT(in) :: direction_axis
1148 TYPE(qs_subsys_type), POINTER :: subsys_device
1149
1150 CHARACTER(LEN=*), PARAMETER :: routinen = 'list_atoms_in_bulk_secondary_unit_cell'
1151
1152 INTEGER :: atom_min, dir_axis_min, &
1153 direction_axis_abs, handle, iatom, &
1154 natoms_bulk, natoms_cell1, offset
1155 REAL(kind=dp) :: proj, proj_min
1156 REAL(kind=dp), DIMENSION(3) :: vector
1157 TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
1158
1159 CALL timeset(routinen, handle)
1160 CALL qs_subsys_get(subsys_device, particle_set=particle_set)
1161
1162 natoms_bulk = SIZE(atomlist_bulk)
1163 cpassert(SIZE(atom_map, 1) == natoms_bulk)
1164 direction_axis_abs = abs(direction_axis)
1165 offset = sign(1, direction_axis)
1166
1167 ! looking for the nearest atom from the scattering region
1168 proj_min = 1.0_dp
1169 atom_min = 1
1170 DO iatom = 1, natoms_bulk
1171 vector = particle_set(atomlist_bulk(iatom))%r - origin
1172 proj = projection_on_direction_vector(vector, direction_vector)
1173
1174 IF (proj < proj_min) THEN
1175 proj_min = proj
1176 atom_min = iatom
1177 END IF
1178 END DO
1179
1180 dir_axis_min = atom_map(atom_min)%cell(direction_axis_abs)
1181
1182 natoms_cell1 = 0
1183 DO iatom = 1, natoms_bulk
1184 IF (atom_map(iatom)%cell(direction_axis_abs) == dir_axis_min + offset) &
1185 natoms_cell1 = natoms_cell1 + 1
1186 END DO
1187
1188 ALLOCATE (atomlist_cell1(natoms_cell1))
1189 ALLOCATE (atom_map_cell1(natoms_cell1))
1190
1191 natoms_cell1 = 0
1192 DO iatom = 1, natoms_bulk
1193 IF (atom_map(iatom)%cell(direction_axis_abs) == dir_axis_min + offset) THEN
1194 natoms_cell1 = natoms_cell1 + 1
1195 atomlist_cell1(natoms_cell1) = atomlist_bulk(iatom)
1196 atom_map_cell1(natoms_cell1) = atom_map(iatom)
1197 atom_map_cell1(natoms_cell1)%cell(direction_axis_abs) = dir_axis_min
1198 END IF
1199 END DO
1200
1201 CALL timestop(handle)
1202 END SUBROUTINE list_atoms_in_bulk_secondary_unit_cell
1203
1204! **************************************************************************************************
1205!> \brief Release a NEGF environment variable.
1206!> \param negf_env NEGF environment to release
1207!> \par History
1208!> * 01.2017 created [Sergey Chulkov]
1209! **************************************************************************************************
1210 SUBROUTINE negf_env_release(negf_env)
1211 TYPE(negf_env_type), INTENT(inout) :: negf_env
1212
1213 CHARACTER(len=*), PARAMETER :: routinen = 'negf_env_release'
1214
1215 INTEGER :: handle, icontact
1216
1217 CALL timeset(routinen, handle)
1218
1219 IF (ALLOCATED(negf_env%contacts)) THEN
1220 DO icontact = SIZE(negf_env%contacts), 1, -1
1221 CALL negf_env_contact_release(negf_env%contacts(icontact))
1222 END DO
1223
1224 DEALLOCATE (negf_env%contacts)
1225 END IF
1226
1227 ! h_s
1228 CALL cp_fm_release(negf_env%h_s)
1229
1230 ! h_sc
1231 CALL cp_fm_release(negf_env%h_sc)
1232
1233 ! s_s
1234 IF (ASSOCIATED(negf_env%s_s)) THEN
1235 CALL cp_fm_release(negf_env%s_s)
1236 DEALLOCATE (negf_env%s_s)
1237 NULLIFY (negf_env%s_s)
1238 END IF
1239
1240 ! s_sc
1241 CALL cp_fm_release(negf_env%s_sc)
1242
1243 ! v_hartree_s
1244 IF (ASSOCIATED(negf_env%v_hartree_s)) THEN
1245 CALL cp_fm_release(negf_env%v_hartree_s)
1246 DEALLOCATE (negf_env%v_hartree_s)
1247 NULLIFY (negf_env%v_hartree_s)
1248 END IF
1249
1250 ! density mixing
1251 IF (ASSOCIATED(negf_env%mixing_storage)) THEN
1252 CALL mixing_storage_release(negf_env%mixing_storage)
1253 DEALLOCATE (negf_env%mixing_storage)
1254 END IF
1255
1256 CALL timestop(handle)
1257 END SUBROUTINE negf_env_release
1258
1259! **************************************************************************************************
1260!> \brief Release a NEGF contact environment variable.
1261!> \param contact_env NEGF contact environment to release
1262! **************************************************************************************************
1263 SUBROUTINE negf_env_contact_release(contact_env)
1264 TYPE(negf_env_contact_type), INTENT(inout) :: contact_env
1265
1266 CHARACTER(len=*), PARAMETER :: routinen = 'negf_env_contact_release'
1267
1268 INTEGER :: handle
1269
1270 CALL timeset(routinen, handle)
1271
1272 ! h_00
1273 CALL cp_fm_release(contact_env%h_00)
1274
1275 ! h_01
1276 CALL cp_fm_release(contact_env%h_01)
1277
1278 ! rho_00
1279 CALL cp_fm_release(contact_env%rho_00)
1280
1281 ! rho_01
1282 CALL cp_fm_release(contact_env%rho_01)
1283
1284 ! s_00
1285 IF (ASSOCIATED(contact_env%s_00)) THEN
1286 CALL cp_fm_release(contact_env%s_00)
1287 DEALLOCATE (contact_env%s_00)
1288 NULLIFY (contact_env%s_00)
1289 END IF
1290
1291 ! s_01
1292 IF (ASSOCIATED(contact_env%s_01)) THEN
1293 CALL cp_fm_release(contact_env%s_01)
1294 DEALLOCATE (contact_env%s_01)
1295 NULLIFY (contact_env%s_01)
1296 END IF
1297
1298 IF (ALLOCATED(contact_env%atomlist_cell0)) DEALLOCATE (contact_env%atomlist_cell0)
1299 IF (ALLOCATED(contact_env%atomlist_cell1)) DEALLOCATE (contact_env%atomlist_cell1)
1300 IF (ALLOCATED(contact_env%atom_map_cell0)) DEALLOCATE (contact_env%atom_map_cell0)
1301
1302 CALL timestop(handle)
1303 END SUBROUTINE negf_env_contact_release
1304END MODULE negf_env_types
cp_fm_types::cp_fm_release
Definition cp_fm_types.F:90
cell_types
Handles all functions related to the CELL.
Definition cell_types.F:15
cell_types::real_to_scaled
subroutine, public real_to_scaled(s, r, cell)
Transform real to scaled cell coordinates. s=h_inv*r.
Definition cell_types.F:486
cp_blacs_env
methods related to the blacs parallel environment
Definition cp_blacs_env.F:15
cp_control_types
Defines control structures, which contain the parameters and the settings for the DFT-based calculati...
Definition cp_control_types.F:12
cp_fm_struct
represent the structure of a full matrix
Definition cp_fm_struct.F:14
cp_fm_struct::cp_fm_struct_create
subroutine, public cp_fm_struct_create(fmstruct, para_env, context, nrow_global, ncol_global, nrow_block, ncol_block, descriptor, first_p_pos, local_leading_dimension, template_fmstruct, square_blocks, force_block)
allocates and initializes a full matrix structure
Definition cp_fm_struct.F:125
cp_fm_struct::cp_fm_struct_release
subroutine, public cp_fm_struct_release(fmstruct)
releases a full matrix structure
Definition cp_fm_struct.F:320
cp_fm_types
represent a full matrix distributed on many processors
Definition cp_fm_types.F:15
cp_fm_types::cp_fm_create
subroutine, public cp_fm_create(matrix, matrix_struct, name, use_sp)
creates a new full matrix with the given structure
Definition cp_fm_types.F:167
force_env_types
Interface for the force calculations.
Definition force_env_types.F:18
force_env_types::force_env_get
recursive subroutine, public force_env_get(force_env, in_use, fist_env, qs_env, meta_env, fp_env, subsys, para_env, potential_energy, additional_potential, kinetic_energy, harmonic_shell, kinetic_shell, cell, sub_force_env, qmmm_env, qmmmx_env, eip_env, pwdft_env, globenv, input, force_env_section, method_name_id, root_section, mixed_env, nnp_env, embed_env)
returns various attributes about the force environment
Definition force_env_types.F:329
force_env_types::use_qs_force
integer, parameter, public use_qs_force
Definition force_env_types.F:79
input_section_types
objects that represent the structure of input sections and the data contained in an input section
Definition input_section_types.F:15
input_section_types::section_vals_val_get
subroutine, public section_vals_val_get(section_vals, keyword_name, i_rep_section, i_rep_val, n_rep_val, val, l_val, i_val, r_val, c_val, l_vals, i_vals, r_vals, c_vals, explicit)
returns the requested value
Definition input_section_types.F:1040
kinds
Defines the basic variable types.
Definition kinds.F:23
kinds::dp
integer, parameter, public dp
Definition kinds.F:34
kinds::default_string_length
integer, parameter, public default_string_length
Definition kinds.F:57
kpoint_types
Types and basic routines needed for a kpoint calculation.
Definition kpoint_types.F:15
kpoint_types::get_kpoint_env
subroutine, public get_kpoint_env(kpoint_env, nkpoint, wkp, xkp, is_local, mos)
Get information from a single kpoint environment.
Definition kpoint_types.F:747
kpoint_types::get_kpoint_info
subroutine, public get_kpoint_info(kpoint, kp_scheme, nkp_grid, kp_shift, symmetry, verbose, full_grid, use_real_wfn, eps_geo, parallel_group_size, kp_range, nkp, xkp, wkp, para_env, blacs_env_all, para_env_kp, para_env_inter_kp, blacs_env, kp_env, kp_aux_env, mpools, iogrp, nkp_groups, kp_dist, cell_to_index, index_to_cell, sab_nl, sab_nl_nosym)
Retrieve information from a kpoint environment.
Definition kpoint_types.F:333
message_passing
Interface to the message passing library MPI.
Definition message_passing.F:23
negf_atom_map
Map atoms between various force environments.
Definition negf_atom_map.F:13
negf_atom_map::negf_map_atomic_indices
subroutine, public negf_map_atomic_indices(atom_map, atom_list, subsys_device, subsys_contact, eps_geometry)
Map atoms in the cell 'subsys_device' listed in 'atom_list' with the corresponding atoms in the cell ...
Definition negf_atom_map.F:76
negf_control_types
Input control types for NEGF based quantum transport calculations.
Definition negf_control_types.F:12
negf_env_types
Environment for NEGF based quantum transport calculations.
Definition negf_env_types.F:11
negf_env_types::negf_env_release
subroutine, public negf_env_release(negf_env)
Release a NEGF environment variable.
Definition negf_env_types.F:1211
negf_env_types::negf_env_create
subroutine, public negf_env_create(negf_env, sub_env, negf_control, force_env, negf_mixing_section, log_unit)
Create a new NEGF environment and compute the relevant Kohn-Sham matrices.
Definition negf_env_types.F:157
negf_matrix_utils
Helper routines to manipulate with matrices.
Definition negf_matrix_utils.F:12
negf_matrix_utils::negf_reference_contact_matrix
subroutine, public negf_reference_contact_matrix(matrix_contact, matrix_device, atom_list, atom_map, para_env)
Extract part of the DBCSR matrix based on selected atoms and copy it into another DBCSR matrix.
Definition negf_matrix_utils.F:497
negf_matrix_utils::number_of_atomic_orbitals
integer function, public number_of_atomic_orbitals(subsys, atom_list)
Compute the number of atomic orbitals of the given set of atoms.
Definition negf_matrix_utils.F:55
negf_matrix_utils::invert_cell_to_index
subroutine, public invert_cell_to_index(cell_to_index, nimages, index_to_cell)
Invert cell_to_index mapping between unit cells and DBCSR matrix images.
Definition negf_matrix_utils.F:739
negf_matrix_utils::negf_copy_contact_matrix
subroutine, public negf_copy_contact_matrix(fm_cell0, fm_cell1, direction_axis, matrix_kp, index_to_cell, atom_list0, atom_list1, subsys, mpi_comm_global, is_same_cell, matrix_ref)
Driver routine to extract diagonal and off-diagonal blocks from a symmetric DBCSR matrix.
Definition negf_matrix_utils.F:297
negf_matrix_utils::negf_copy_sym_dbcsr_to_fm_submat
subroutine, public negf_copy_sym_dbcsr_to_fm_submat(matrix, fm, atomlist_row, atomlist_col, subsys, mpi_comm_global, do_upper_diag, do_lower)
Extract part of the DBCSR matrix based on selected atoms and copy it into a dense matrix.
Definition negf_matrix_utils.F:181
negf_subgroup_types
Environment for NEGF based quantum transport calculations.
Definition negf_subgroup_types.F:13
negf_vectors
Routines to deal with vectors in 3-D real space.
Definition negf_vectors.F:12
negf_vectors::projection_on_direction_vector
pure real(kind=dp) function, public projection_on_direction_vector(vector, vector0)
project the 'vector' onto the direction 'vector0'. Both vectors should have the same origin.
Definition negf_vectors.F:134
negf_vectors::contact_direction_vector
subroutine, public contact_direction_vector(origin, direction_vector, origin_bias, direction_vector_bias, atomlist_screening, atomlist_bulk, subsys)
compute direction vector of the given contact
Definition negf_vectors.F:44
particle_types
Define the data structure for the particle information.
Definition particle_types.F:19
pw_env_types
container for various plainwaves related things
Definition pw_env_types.F:14
pw_env_types::pw_env_get
subroutine, public pw_env_get(pw_env, pw_pools, cube_info, gridlevel_info, auxbas_pw_pool, auxbas_grid, auxbas_rs_desc, auxbas_rs_grid, rs_descs, rs_grids, xc_pw_pool, vdw_pw_pool, poisson_env, interp_section)
returns the various attributes of the pw env
Definition pw_env_types.F:113
pw_pool_types
Manages a pool of grids (to be used for example as tmp objects), but can also be used to instantiate ...
Definition pw_pool_types.F:24
pw_types
Definition pw_types.F:24
qs_density_mixing_types
module that contains the definitions of the scf types
Definition qs_density_mixing_types.F:14
qs_density_mixing_types::mixing_storage_release
subroutine, public mixing_storage_release(mixing_store)
releases a mixing_storage
Definition qs_density_mixing_types.F:205
qs_density_mixing_types::mixing_storage_create
subroutine, public mixing_storage_create(mixing_store, mixing_section, mixing_method, ecut)
creates a mixing_storage
Definition qs_density_mixing_types.F:107
qs_energy_init
Utility subroutine for qs energy calculation.
Definition qs_energy_init.F:14
qs_energy_init::qs_energies_init
subroutine, public qs_energies_init(qs_env, calc_forces)
Refactoring of qs_energies_scf. Driver routine for the initial setup and calculations for a qs energy...
Definition qs_energy_init.F:91
qs_energy
Perform a QUICKSTEP wavefunction optimization (single point)
Definition qs_energy.F:14
qs_energy::qs_energies
subroutine, public qs_energies(qs_env, consistent_energies, calc_forces)
Driver routine for QUICKSTEP single point wavefunction optimization.
Definition qs_energy.F:65
qs_environment_types
Definition qs_environment_types.F:14
qs_environment_types::get_qs_env
subroutine, public get_qs_env(qs_env, atomic_kind_set, qs_kind_set, cell, super_cell, cell_ref, use_ref_cell, kpoints, dft_control, mos, sab_orb, sab_all, qmmm, qmmm_periodic, sac_ae, sac_ppl, sac_lri, sap_ppnl, sab_vdw, sab_scp, sap_oce, sab_lrc, sab_se, sab_xtbe, sab_tbe, sab_core, sab_xb, sab_xtb_nonbond, sab_almo, sab_kp, sab_kp_nosym, particle_set, energy, force, matrix_h, matrix_h_im, matrix_ks, matrix_ks_im, matrix_vxc, run_rtp, rtp, matrix_h_kp, matrix_h_im_kp, matrix_ks_kp, matrix_ks_im_kp, matrix_vxc_kp, kinetic_kp, matrix_s_kp, matrix_w_kp, matrix_s_ri_aux_kp, matrix_s, matrix_s_ri_aux, matrix_w, matrix_p_mp2, matrix_p_mp2_admm, rho, rho_xc, pw_env, ewald_env, ewald_pw, active_space, mpools, input, para_env, blacs_env, scf_control, rel_control, kinetic, qs_charges, vppl, rho_core, rho_nlcc, rho_nlcc_g, ks_env, ks_qmmm_env, wf_history, scf_env, local_particles, local_molecules, distribution_2d, dbcsr_dist, molecule_kind_set, molecule_set, subsys, cp_subsys, oce, local_rho_set, rho_atom_set, task_list, task_list_soft, rho0_atom_set, rho0_mpole, rhoz_set, ecoul_1c, rho0_s_rs, rho0_s_gs, do_kpoints, has_unit_metric, requires_mo_derivs, mo_derivs, mo_loc_history, nkind, natom, nelectron_total, nelectron_spin, efield, neighbor_list_id, linres_control, xas_env, virial, cp_ddapc_env, cp_ddapc_ewald, outer_scf_history, outer_scf_ihistory, x_data, et_coupling, dftb_potential, results, se_taper, se_store_int_env, se_nddo_mpole, se_nonbond_env, admm_env, lri_env, lri_density, exstate_env, ec_env, dispersion_env, gcp_env, vee, rho_external, external_vxc, mask, mp2_env, bs_env, kg_env, wanniercentres, atprop, ls_scf_env, do_transport, transport_env, v_hartree_rspace, s_mstruct_changed, rho_changed, potential_changed, forces_up_to_date, mscfg_env, almo_scf_env, gradient_history, variable_history, embed_pot, spin_embed_pot, polar_env, mos_last_converged, rhs)
Get the QUICKSTEP environment.
Definition qs_environment_types.F:502
qs_integrate_potential
Integrate single or product functions over a potential on a RS grid.
Definition qs_integrate_potential.F:22
qs_mo_types
Definition and initialisation of the mo data type.
Definition qs_mo_types.F:22
qs_mo_types::get_mo_set
subroutine, public get_mo_set(mo_set, maxocc, homo, lfomo, nao, nelectron, n_el_f, nmo, eigenvalues, occupation_numbers, mo_coeff, mo_coeff_b, uniform_occupation, kts, mu, flexible_electron_count)
Get the components of a MO set data structure.
Definition qs_mo_types.F:397
qs_rho_types
superstucture that hold various representations of the density and keeps track of which ones are vali...
Definition qs_rho_types.F:18
qs_rho_types::qs_rho_get
subroutine, public qs_rho_get(rho_struct, rho_ao, rho_ao_im, rho_ao_kp, rho_ao_im_kp, rho_r, drho_r, rho_g, drho_g, tau_r, tau_g, rho_r_valid, drho_r_valid, rho_g_valid, drho_g_valid, tau_r_valid, tau_g_valid, tot_rho_r, tot_rho_g, rho_r_sccs, soft_valid, complex_rho_ao)
returns info about the density described by this object. If some representation is not available an e...
Definition qs_rho_types.F:229
qs_subsys_types
types that represent a quickstep subsys
Definition qs_subsys_types.F:12
qs_subsys_types::qs_subsys_get
subroutine, public qs_subsys_get(subsys, atomic_kinds, atomic_kind_set, particles, particle_set, local_particles, molecules, molecule_set, molecule_kinds, molecule_kind_set, local_molecules, para_env, colvar_p, shell_particles, core_particles, gci, multipoles, natom, nparticle, ncore, nshell, nkind, atprop, virial, results, cell, cell_ref, use_ref_cell, energy, force, qs_kind_set, cp_subsys, nelectron_total, nelectron_spin)
...
Definition qs_subsys_types.F:134
cell_types::cell_type
Type defining parameters related to the simulation cell.
Definition cell_types.F:55
cp_blacs_env::cp_blacs_env_type
represent a blacs multidimensional parallel environment (for the mpi corrispective see cp_paratypes/m...
Definition cp_blacs_env.F:53
cp_control_types::dft_control_type
Definition cp_control_types.F:559
cp_fm_struct::cp_fm_struct_type
keeps the information about the structure of a full matrix
Definition cp_fm_struct.F:82
cp_fm_types::cp_fm_type
represent a full matrix
Definition cp_fm_types.F:116
force_env_types::force_env_p_type
allows for the creation of an array of force_env
Definition force_env_types.F:167
force_env_types::force_env_type
wrapper to abstract the force evaluation of the various methods
Definition force_env_types.F:139
input_section_types::section_vals_type
stores the values of a section
Definition input_section_types.F:126
kpoint_types::kpoint_env_p_type
Definition kpoint_types.F:84
kpoint_types::kpoint_type
Contains information about kpoints.
Definition kpoint_types.F:138
message_passing::mp_para_env_type
stores all the informations relevant to an mpi environment
Definition message_passing.F:763
negf_atom_map::negf_atom_map_type
Structure that maps the given atom in the sourse FORCE_EVAL section with another atom from the target...
Definition negf_atom_map.F:38
negf_control_types::negf_control_contact_type
Input parameters related to a single contact.
Definition negf_control_types.F:47
negf_control_types::negf_control_type
Input parameters related to the NEGF run.
Definition negf_control_types.F:72
negf_env_types::negf_env_contact_type
Contact-specific NEGF environment.
Definition negf_env_types.F:87
negf_env_types::negf_env_type
NEGF environment.
Definition negf_env_types.F:115
negf_subgroup_types::negf_subgroup_env_type
Parallel (sub)group environment.
Definition negf_subgroup_types.F:36
particle_types::particle_type
Definition particle_types.F:35
pw_env_types::pw_env_type
contained for different pw related things
Definition pw_env_types.F:70
pw_pool_types::pw_pool_type
Manages a pool of grids (to be used for example as tmp objects), but can also be used to instantiate ...
Definition pw_pool_types.F:83
pw_types::pw_r3d_rs_type
Definition pw_types.F:62
qs_density_mixing_types::mixing_storage_type
Definition qs_density_mixing_types.F:55
qs_environment_types::qs_environment_type
Definition qs_environment_types.F:215
qs_mo_types::mo_set_type
Definition qs_mo_types.F:46
qs_rho_types::qs_rho_type
keeps the density in various representations, keeping track of which ones are valid.
Definition qs_rho_types.F:62
qs_subsys_types::qs_subsys_type
Definition qs_subsys_types.F:56