(git:53a46e8)
Loading...
Searching...
No Matches
negf_env_types.F
Go to the documentation of this file.
1!--------------------------------------------------------------------------------------------------!
2! CP2K: A general program to perform molecular dynamics simulations !
3! Copyright 2000-2025 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_dbcsr_api, ONLY: dbcsr_copy,&
17 dbcsr_deallocate_matrix,&
18 dbcsr_init_p,&
19 dbcsr_p_type,&
20 dbcsr_set
21 USE cp_fm_struct, ONLY: cp_fm_struct_create,&
22 cp_fm_struct_release,&
23 cp_fm_struct_type
24 USE cp_fm_types, ONLY: cp_fm_create,&
25 cp_fm_release,&
26 cp_fm_type
27 USE force_env_types, ONLY: force_env_get,&
28 force_env_p_type,&
29 force_env_type,&
30 use_qs_force
31 USE input_section_types, ONLY: section_vals_type,&
32 section_vals_val_get
33 USE kinds, ONLY: default_string_length,&
34 dp
35 USE kpoint_types, ONLY: get_kpoint_env,&
36 get_kpoint_info,&
37 kpoint_env_p_type,&
38 kpoint_type
39 USE message_passing, ONLY: mp_para_env_type
40 USE negf_atom_map, ONLY: negf_atom_map_type,&
41 negf_map_atomic_indices
42 USE negf_control_types, ONLY: negf_control_contact_type,&
43 negf_control_type
44 USE negf_matrix_utils, ONLY: invert_cell_to_index,&
45 negf_copy_contact_matrix,&
46 negf_copy_sym_dbcsr_to_fm_submat,&
47 number_of_atomic_orbitals
48 USE negf_subgroup_types, ONLY: negf_subgroup_env_type
49 USE negf_vectors, ONLY: contact_direction_vector,&
50 projection_on_direction_vector
51 USE particle_types, ONLY: particle_type
52 USE pw_env_types, ONLY: pw_env_get,&
53 pw_env_type
54 USE pw_pool_types, ONLY: pw_pool_type
55 USE pw_types, ONLY: pw_r3d_rs_type
56 USE qs_density_mixing_types, ONLY: mixing_storage_create,&
57 mixing_storage_release,&
58 mixing_storage_type
59 USE qs_energy, ONLY: qs_energies
60 USE qs_energy_init, ONLY: qs_energies_init
61 USE qs_environment_types, ONLY: get_qs_env,&
62 qs_environment_type
63 USE qs_integrate_potential, ONLY: integrate_v_rspace
64 USE qs_mo_types, ONLY: get_mo_set,&
65 mo_set_type
66 USE qs_rho_types, ONLY: qs_rho_get,&
67 qs_rho_type
68 USE qs_subsys_types, ONLY: qs_subsys_get,&
69 qs_subsys_type
70#include "./base/base_uses.f90"
71
72 IMPLICIT NONE
73 PRIVATE
74
75 CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'negf_env_types'
76 LOGICAL, PARAMETER, PRIVATE :: debug_this_module = .true.
77
78 PUBLIC :: negf_env_type, negf_env_contact_type
79 PUBLIC :: negf_env_create, negf_env_release
80
81! **************************************************************************************************
82!> \brief Contact-specific NEGF environment.
83!> \author Sergey Chulkov
84! **************************************************************************************************
85 TYPE negf_env_contact_type
86 REAL(kind=dp), DIMENSION(3) :: direction_vector = -1.0_dp, origin = -1.0_dp
87 REAL(kind=dp), DIMENSION(3) :: direction_vector_bias = -1.0_dp, origin_bias = -1.0_dp
88 !> an axis towards the secondary contact unit cell which coincides with the transport direction
89 !> 0 (undefined), 1 (+x), 2 (+y), 3 (+z), -1 (-x), -2 (-y), -3 (-z)
90 INTEGER :: direction_axis = -1
91 !> atoms belonging to a primary contact unit cell
92 INTEGER, ALLOCATABLE, DIMENSION(:) :: atomlist_cell0
93 !> atoms belonging to a secondary contact unit cell (will be removed one day ...)
94 INTEGER, ALLOCATABLE, DIMENSION(:) :: atomlist_cell1
95 !> list of equivalent atoms in an appropriate contact force environment
96 TYPE(negf_atom_map_type), ALLOCATABLE, &
97 DIMENSION(:) :: atom_map_cell0, atom_map_cell1
98 !> energy of the HOMO
99 REAL(kind=dp) :: homo_energy = -1.0_dp
100 !> diagonal (h_00) and off-diagonal (h_01) blocks of the contact Kohn-Sham matrix ([number_of_spins]).
101 !> The matrix h_01 is of the shape [nao_cell0 x nao_cell1]
102 TYPE(cp_fm_type), ALLOCATABLE, DIMENSION(:) :: h_00, h_01
103 !> diagonal and off-diagonal blocks of the density matrix
104 TYPE(cp_fm_type), ALLOCATABLE, DIMENSION(:) :: rho_00, rho_01
105 !> diagonal and off-diagonal blocks of the overlap matrix
106 TYPE(cp_fm_type), POINTER :: s_00 => null(), s_01 => null()
107 END TYPE negf_env_contact_type
108
109! **************************************************************************************************
110!> \brief NEGF environment.
111!> \author Sergey Chulkov
112! **************************************************************************************************
113 TYPE negf_env_type
114 !> contact-specific NEGF environments
115 TYPE(negf_env_contact_type), ALLOCATABLE, &
116 DIMENSION(:) :: contacts
117 !> Kohn-Sham matrix of the scattering region
118 TYPE(cp_fm_type), ALLOCATABLE, DIMENSION(:) :: h_s
119 !> Kohn-Sham matrix of the scattering region -- contact interface ([nspins, ncontacts])
120 TYPE(cp_fm_type), ALLOCATABLE, DIMENSION(:, :) :: h_sc
121 !> overlap matrix of the scattering region
122 TYPE(cp_fm_type), POINTER :: s_s => null()
123 !> an external Hartree potential in atomic basis set representation
124 TYPE(cp_fm_type), POINTER :: v_hartree_s => null()
125 !> overlap matrix of the scattering region -- contact interface for every contact ([ncontacts])
126 TYPE(cp_fm_type), ALLOCATABLE, DIMENSION(:) :: s_sc
127 !> structure needed for density mixing
128 TYPE(mixing_storage_type), POINTER :: mixing_storage => null()
129 !> density mixing method
130 INTEGER :: mixing_method = -1
131 END TYPE negf_env_type
132
133! **************************************************************************************************
134!> \brief Allocatable list of the type 'negf_atom_map_type'.
135!> \author Sergey Chulkov
136! **************************************************************************************************
137 TYPE negf_atom_map_contact_type
138 TYPE(negf_atom_map_type), ALLOCATABLE, DIMENSION(:) :: atom_map
139 END TYPE negf_atom_map_contact_type
140
141CONTAINS
142
143! **************************************************************************************************
144!> \brief Create a new NEGF environment and compute the relevant Kohn-Sham matrices.
145!> \param negf_env NEGF environment to create
146!> \param sub_env NEGF parallel (sub)group environment
147!> \param negf_control NEGF control
148!> \param force_env the primary force environment
149!> \param negf_mixing_section pointer to a mixing section within the NEGF input section
150!> \param log_unit output unit number
151!> \par History
152!> * 01.2017 created [Sergey Chulkov]
153! **************************************************************************************************
154 SUBROUTINE negf_env_create(negf_env, sub_env, negf_control, force_env, negf_mixing_section, log_unit)
155 TYPE(negf_env_type), INTENT(inout) :: negf_env
156 TYPE(negf_subgroup_env_type), INTENT(in) :: sub_env
157 TYPE(negf_control_type), POINTER :: negf_control
158 TYPE(force_env_type), POINTER :: force_env
159 TYPE(section_vals_type), POINTER :: negf_mixing_section
160 INTEGER, INTENT(in) :: log_unit
161
162 CHARACTER(len=*), PARAMETER :: routinen = 'negf_env_create'
163
164 CHARACTER(len=default_string_length) :: contact_str, force_env_str, &
165 n_force_env_str
166 INTEGER :: handle, icontact, in_use, n_force_env, &
167 ncontacts
168 LOGICAL :: do_kpoints
169 TYPE(cp_blacs_env_type), POINTER :: blacs_env
170 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: matrix_ks_kp, matrix_s_kp
171 TYPE(dft_control_type), POINTER :: dft_control
172 TYPE(force_env_p_type), DIMENSION(:), POINTER :: sub_force_env
173 TYPE(negf_atom_map_contact_type), ALLOCATABLE, &
174 DIMENSION(:) :: map_contact
175 TYPE(pw_r3d_rs_type), POINTER :: v_hartree_rspace
176 TYPE(qs_environment_type), POINTER :: qs_env, qs_env_contact
177 TYPE(qs_subsys_type), POINTER :: subsys, subsys_contact
178
179 CALL timeset(routinen, handle)
180
181 ! ensure we have Quickstep enabled for all force_env
182 NULLIFY (sub_force_env)
183 CALL force_env_get(force_env, in_use=in_use, qs_env=qs_env, sub_force_env=sub_force_env)
184
185 IF (ASSOCIATED(sub_force_env)) THEN
186 n_force_env = SIZE(sub_force_env)
187 ELSE
188 n_force_env = 0
189 END IF
190
191 IF (in_use == use_qs_force) THEN
192 DO icontact = 1, n_force_env
193 CALL force_env_get(sub_force_env(icontact)%force_env, in_use=in_use)
194 IF (in_use /= use_qs_force) EXIT
195 END DO
196 END IF
197
198 IF (in_use /= use_qs_force) THEN
199 cpabort("Quickstep is required for NEGF run.")
200 END IF
201
202 ! check that all mentioned FORCE_EVAL sections are actually present
203 ncontacts = SIZE(negf_control%contacts)
204
205 DO icontact = 1, ncontacts
206 IF (negf_control%contacts(icontact)%force_env_index > n_force_env) THEN
207 WRITE (contact_str, '(I11)') icontact
208 WRITE (force_env_str, '(I11)') negf_control%contacts(icontact)%force_env_index
209 WRITE (n_force_env_str, '(I11)') n_force_env
210
211 CALL cp_abort(__location__, &
212 "Contact number "//trim(adjustl(contact_str))//" is linked with the FORCE_EVAL section number "// &
213 trim(adjustl(force_env_str))//", however only "//trim(adjustl(n_force_env_str))// &
214 " FORCE_EVAL sections have been found. Note that FORCE_EVAL sections are enumerated from 0"// &
215 " and that the primary (0-th) section must contain all the atoms.")
216 END IF
217 END DO
218
219 ! create basic matrices and neighbour lists for the primary force_env,
220 ! so we know how matrix elements are actually distributed across CPUs.
221 CALL qs_energies_init(qs_env, calc_forces=.false.)
222 CALL get_qs_env(qs_env, blacs_env=blacs_env, do_kpoints=do_kpoints, &
223 matrix_s_kp=matrix_s_kp, matrix_ks_kp=matrix_ks_kp, &
224 subsys=subsys, v_hartree_rspace=v_hartree_rspace)
225
226 IF (do_kpoints) THEN
227 cpabort("k-points are currently not supported for device FORCE_EVAL")
228 END IF
229
230 ! stage 1: map the atoms between the device force_env and all contact force_env-s
231 ALLOCATE (negf_env%contacts(ncontacts))
232 ALLOCATE (map_contact(ncontacts))
233
234 DO icontact = 1, ncontacts
235 IF (negf_control%contacts(icontact)%force_env_index > 0) THEN
236 CALL force_env_get(sub_force_env(negf_control%contacts(icontact)%force_env_index)%force_env, qs_env=qs_env_contact)
237 CALL get_qs_env(qs_env_contact, subsys=subsys_contact)
238
239 CALL negf_env_contact_init_maps(contact_env=negf_env%contacts(icontact), &
240 contact_control=negf_control%contacts(icontact), &
241 atom_map=map_contact(icontact)%atom_map, &
242 eps_geometry=negf_control%eps_geometry, &
243 subsys_device=subsys, &
244 subsys_contact=subsys_contact)
245
246 IF (negf_env%contacts(icontact)%direction_axis == 0) THEN
247 WRITE (contact_str, '(I11)') icontact
248 WRITE (force_env_str, '(I11)') negf_control%contacts(icontact)%force_env_index
249 CALL cp_abort(__location__, &
250 "One lattice vector of the contact unit cell (FORCE_EVAL section "// &
251 trim(adjustl(force_env_str))//") must be parallel to the direction of the contact "// &
252 trim(adjustl(contact_str))//".")
253 END IF
254 END IF
255 END DO
256
257 ! stage 2: obtain relevant Kohn-Sham matrix blocks for each contact (separate bulk DFT calculation)
258 DO icontact = 1, ncontacts
259 IF (negf_control%contacts(icontact)%force_env_index > 0) THEN
260 IF (log_unit > 0) &
261 WRITE (log_unit, '(/,T2,A,T70,I11)') "NEGF| Construct the Kohn-Sham matrix for the contact", icontact
262
263 CALL force_env_get(sub_force_env(negf_control%contacts(icontact)%force_env_index)%force_env, qs_env=qs_env_contact)
264
265 CALL qs_energies(qs_env_contact, consistent_energies=.false., calc_forces=.false.)
266
267 CALL negf_env_contact_init_matrices(contact_env=negf_env%contacts(icontact), sub_env=sub_env, &
268 qs_env_contact=qs_env_contact)
269 IF (log_unit > 0) WRITE (log_unit, '(/,T2,79("-"))')
270 END IF
271 END DO
272
273 ! obtain an initial KS-matrix for the scattering region
274 IF (log_unit > 0) &
275 WRITE (log_unit, '(/,T2,A,T70)') "NEGF| Construct the Kohn-Sham matrix for the entire system"
276 CALL qs_energies(qs_env, consistent_energies=.false., calc_forces=.false.)
277 IF (log_unit > 0) WRITE (log_unit, '(/,T2,79("-"))')
278
279 ! *** obtain relevant Kohn-Sham matrix blocks for each contact with no separate FORCE_ENV ***
280 DO icontact = 1, ncontacts
281 IF (negf_control%contacts(icontact)%force_env_index <= 0) THEN
282 CALL negf_env_contact_init_matrices_gamma(contact_env=negf_env%contacts(icontact), &
283 contact_control=negf_control%contacts(icontact), &
284 sub_env=sub_env, qs_env=qs_env, &
285 eps_geometry=negf_control%eps_geometry)
286 END IF
287 END DO
288
289 ! extract device-related matrix blocks
290 CALL negf_env_device_init_matrices(negf_env, negf_control, sub_env, qs_env)
291
292 ! electron density mixing;
293 ! the input section below should be consistent with the subroutine create_negf_section()
294 NULLIFY (negf_env%mixing_storage)
295 CALL section_vals_val_get(negf_mixing_section, "METHOD", i_val=negf_env%mixing_method)
296
297 CALL get_qs_env(qs_env, dft_control=dft_control)
298 ALLOCATE (negf_env%mixing_storage)
299 CALL mixing_storage_create(negf_env%mixing_storage, negf_mixing_section, &
300 negf_env%mixing_method, dft_control%qs_control%cutoff)
301
302 CALL timestop(handle)
303 END SUBROUTINE negf_env_create
304
305! **************************************************************************************************
306!> \brief Establish mapping between the primary and the contact force environments
307!> \param contact_env NEGF environment for the given contact (modified on exit)
308!> \param contact_control NEGF control
309!> \param atom_map atomic map
310!> \param eps_geometry accuracy in mapping atoms between different force environments
311!> \param subsys_device QuickStep subsystem of the device force environment
312!> \param subsys_contact QuickStep subsystem of the contact force environment
313!> \author Sergey Chulkov
314! **************************************************************************************************
315 SUBROUTINE negf_env_contact_init_maps(contact_env, contact_control, atom_map, &
316 eps_geometry, subsys_device, subsys_contact)
317 TYPE(negf_env_contact_type), INTENT(inout) :: contact_env
318 TYPE(negf_control_contact_type), INTENT(in) :: contact_control
319 TYPE(negf_atom_map_type), ALLOCATABLE, &
320 DIMENSION(:), INTENT(inout) :: atom_map
321 REAL(kind=dp), INTENT(in) :: eps_geometry
322 TYPE(qs_subsys_type), POINTER :: subsys_device, subsys_contact
323
324 CHARACTER(LEN=*), PARAMETER :: routinen = 'negf_env_contact_init_maps'
325
326 INTEGER :: handle, natoms
327
328 CALL timeset(routinen, handle)
329
330 CALL contact_direction_vector(contact_env%origin, &
331 contact_env%direction_vector, &
332 contact_env%origin_bias, &
333 contact_env%direction_vector_bias, &
334 contact_control%atomlist_screening, &
335 contact_control%atomlist_bulk, &
336 subsys_device)
337
338 contact_env%direction_axis = contact_direction_axis(contact_env%direction_vector, subsys_contact, eps_geometry)
339
340 IF (contact_env%direction_axis /= 0) THEN
341 natoms = SIZE(contact_control%atomlist_bulk)
342 ALLOCATE (atom_map(natoms))
343
344 ! map atom listed in 'contact_control%atomlist_bulk' to the corresponding atom/cell replica from the contact force_env
345 CALL negf_map_atomic_indices(atom_map=atom_map, &
346 atom_list=contact_control%atomlist_bulk, &
347 subsys_device=subsys_device, &
348 subsys_contact=subsys_contact, &
349 eps_geometry=eps_geometry)
350
351 ! list atoms from 'contact_control%atomlist_bulk' which belong to
352 ! the primary unit cell of the bulk region for the given contact
353 CALL list_atoms_in_bulk_primary_unit_cell(atomlist_cell0=contact_env%atomlist_cell0, &
354 atom_map_cell0=contact_env%atom_map_cell0, &
355 atomlist_bulk=contact_control%atomlist_bulk, &
356 atom_map=atom_map, &
357 origin=contact_env%origin, &
358 direction_vector=contact_env%direction_vector, &
359 direction_axis=contact_env%direction_axis, &
360 subsys_device=subsys_device)
361
362 ! secondary unit cell
363 CALL list_atoms_in_bulk_secondary_unit_cell(atomlist_cell1=contact_env%atomlist_cell1, &
364 atom_map_cell1=contact_env%atom_map_cell1, &
365 atomlist_bulk=contact_control%atomlist_bulk, &
366 atom_map=atom_map, &
367 origin=contact_env%origin, &
368 direction_vector=contact_env%direction_vector, &
369 direction_axis=contact_env%direction_axis, &
370 subsys_device=subsys_device)
371 END IF
372
373 CALL timestop(handle)
374 END SUBROUTINE negf_env_contact_init_maps
375
376! **************************************************************************************************
377!> \brief Extract relevant matrix blocks for the given contact.
378!> \param contact_env NEGF environment for the contact (modified on exit)
379!> \param sub_env NEGF parallel (sub)group environment
380!> \param qs_env_contact QuickStep environment for the contact force environment
381!> \par History
382!> * 10.2017 created [Sergey Chulkov]
383!> * 10.2025 The subroutine is essentially modified. New functionality of negf_copy_contact_matrix.
384!> [Dmitry Ryndyk]
385! **************************************************************************************************
386 SUBROUTINE negf_env_contact_init_matrices(contact_env, sub_env, qs_env_contact)
387 TYPE(negf_env_contact_type), INTENT(inout) :: contact_env
388 TYPE(negf_subgroup_env_type), INTENT(in) :: sub_env
389 TYPE(qs_environment_type), POINTER :: qs_env_contact
390
391 CHARACTER(LEN=*), PARAMETER :: routinen = 'negf_env_contact_init_matrices'
392
393 INTEGER :: handle, iatom, ispin, nao, natoms, &
394 nimages, nspins
395 INTEGER, ALLOCATABLE, DIMENSION(:) :: atom_list0, atom_list1
396 INTEGER, ALLOCATABLE, DIMENSION(:, :) :: index_to_cell
397 INTEGER, DIMENSION(:, :, :), POINTER :: cell_to_index
398 LOGICAL :: do_kpoints
399 TYPE(cp_fm_struct_type), POINTER :: fm_struct
400 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matkp
401 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: matrix_ks_kp, matrix_s_kp, rho_ao_kp
402 TYPE(dft_control_type), POINTER :: dft_control
403 TYPE(kpoint_type), POINTER :: kpoints
404 TYPE(mp_para_env_type), POINTER :: para_env
405 TYPE(qs_rho_type), POINTER :: rho_struct
406 TYPE(qs_subsys_type), POINTER :: subsys
407
408 CALL timeset(routinen, handle)
409
410 CALL get_qs_env(qs_env_contact, &
411 dft_control=dft_control, &
412 do_kpoints=do_kpoints, &
413 kpoints=kpoints, &
414 matrix_ks_kp=matrix_ks_kp, &
415 matrix_s_kp=matrix_s_kp, &
416 para_env=para_env, &
417 rho=rho_struct, &
418 subsys=subsys)
419 CALL qs_rho_get(rho_struct, rho_ao_kp=rho_ao_kp)
420
421 CALL negf_homo_energy_estimate(contact_env%homo_energy, qs_env_contact)
422
423 natoms = SIZE(contact_env%atomlist_cell0)
424 ALLOCATE (atom_list0(natoms))
425 DO iatom = 1, natoms
426 atom_list0(iatom) = contact_env%atom_map_cell0(iatom)%iatom
427
428 ! with no k-points there is one-to-one correspondence between the primary unit cell
429 ! of the contact force_env and the first contact unit cell of the device force_env
430 IF (sum(abs(contact_env%atom_map_cell0(iatom)%cell(:))) > 0) THEN
431 cpabort("NEGF K-points are not currently supported")
432 END IF
433 END DO
434
435 cpassert(SIZE(contact_env%atomlist_cell1) == natoms)
436 ALLOCATE (atom_list1(natoms))
437 DO iatom = 1, natoms
438 atom_list1(iatom) = contact_env%atom_map_cell1(iatom)%iatom
439 END DO
440
441 nspins = dft_control%nspins
442 nimages = dft_control%nimages
443
444 IF (do_kpoints) THEN
445 CALL get_kpoint_info(kpoints, cell_to_index=cell_to_index)
446 ELSE
447 ALLOCATE (cell_to_index(0:0, 0:0, 0:0))
448 cell_to_index(0, 0, 0) = 1
449 END IF
450
451 ALLOCATE (index_to_cell(3, nimages))
452 CALL invert_cell_to_index(cell_to_index, nimages, index_to_cell)
453 IF (.NOT. do_kpoints) DEALLOCATE (cell_to_index)
454
455 NULLIFY (fm_struct)
456 nao = number_of_atomic_orbitals(subsys, atom_list0)
457 CALL cp_fm_struct_create(fm_struct, nrow_global=nao, ncol_global=nao, context=sub_env%blacs_env)
458
459 ! ++ create matrices: s_00, s_01
460 ALLOCATE (contact_env%s_00, contact_env%s_01)
461 CALL cp_fm_create(contact_env%s_00, fm_struct)
462 CALL cp_fm_create(contact_env%s_01, fm_struct)
463
464 ! ++ create matrices: h_00, h_01, rho_00, rho_01
465 ALLOCATE (contact_env%h_00(nspins), contact_env%h_01(nspins))
466 ALLOCATE (contact_env%rho_00(nspins), contact_env%rho_01(nspins))
467 DO ispin = 1, nspins
468 CALL cp_fm_create(contact_env%h_00(ispin), fm_struct)
469 CALL cp_fm_create(contact_env%h_01(ispin), fm_struct)
470 CALL cp_fm_create(contact_env%rho_00(ispin), fm_struct)
471 CALL cp_fm_create(contact_env%rho_01(ispin), fm_struct)
472 END DO
473
474 CALL cp_fm_struct_release(fm_struct)
475
476 ! extract matrices: s_00, s_01
477 matkp => matrix_s_kp(1, :)
478 CALL negf_copy_contact_matrix(fm_cell0=contact_env%s_00, &
479 fm_cell1=contact_env%s_01, &
480 direction_axis=contact_env%direction_axis, &
481 matrix_kp=matkp, &
482 atom_list0=atom_list0, atom_list1=atom_list1, &
483 subsys=subsys, mpi_comm_global=para_env, &
484 kpoints=kpoints)
485
486 ! extract matrices: h_00, h_01, rho_00, rho_01
487 DO ispin = 1, nspins
488 matkp => matrix_ks_kp(ispin, :)
489 CALL negf_copy_contact_matrix(fm_cell0=contact_env%h_00(ispin), &
490 fm_cell1=contact_env%h_01(ispin), &
491 direction_axis=contact_env%direction_axis, &
492 matrix_kp=matkp, &
493 atom_list0=atom_list0, atom_list1=atom_list1, &
494 subsys=subsys, mpi_comm_global=para_env, &
495 kpoints=kpoints)
496
497 matkp => rho_ao_kp(ispin, :)
498 CALL negf_copy_contact_matrix(fm_cell0=contact_env%rho_00(ispin), &
499 fm_cell1=contact_env%rho_01(ispin), &
500 direction_axis=contact_env%direction_axis, &
501 matrix_kp=matkp, &
502 atom_list0=atom_list0, atom_list1=atom_list1, &
503 subsys=subsys, mpi_comm_global=para_env, &
504 kpoints=kpoints)
505 END DO
506
507 DEALLOCATE (atom_list0, atom_list1)
508
509 CALL timestop(handle)
510 END SUBROUTINE negf_env_contact_init_matrices
511
512! **************************************************************************************************
513!> \brief Extract relevant matrix blocks for the given contact using the device's force environment.
514!> \param contact_env NEGF environment for the contact (modified on exit)
515!> \param contact_control NEGF control for the contact
516!> \param sub_env NEGF parallel (sub)group environment
517!> \param qs_env QuickStep environment for the device force environment
518!> \param eps_geometry accuracy in Cartesian coordinates
519!> \author Sergey Chulkov
520! **************************************************************************************************
521 SUBROUTINE negf_env_contact_init_matrices_gamma(contact_env, contact_control, sub_env, qs_env, eps_geometry)
522 TYPE(negf_env_contact_type), INTENT(inout) :: contact_env
523 TYPE(negf_control_contact_type), INTENT(in) :: contact_control
524 TYPE(negf_subgroup_env_type), INTENT(in) :: sub_env
525 TYPE(qs_environment_type), POINTER :: qs_env
526 REAL(kind=dp), INTENT(in) :: eps_geometry
527
528 CHARACTER(LEN=*), PARAMETER :: routinen = 'negf_env_contact_init_matrices_gamma'
529
530 INTEGER :: handle, iatom, icell, ispin, nao_c, &
531 nspins
532 LOGICAL :: do_kpoints
533 REAL(kind=dp), DIMENSION(2) :: r2_origin_cell
534 REAL(kind=dp), DIMENSION(3) :: direction_vector, origin
535 TYPE(cp_fm_struct_type), POINTER :: fm_struct
536 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: matrix_ks_kp, matrix_s_kp, rho_ao_kp
537 TYPE(dft_control_type), POINTER :: dft_control
538 TYPE(mp_para_env_type), POINTER :: para_env
539 TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
540 TYPE(qs_rho_type), POINTER :: rho_struct
541 TYPE(qs_subsys_type), POINTER :: subsys
542
543 CALL timeset(routinen, handle)
544
545 CALL get_qs_env(qs_env, &
546 dft_control=dft_control, &
547 do_kpoints=do_kpoints, &
548 matrix_ks_kp=matrix_ks_kp, &
549 matrix_s_kp=matrix_s_kp, &
550 para_env=para_env, &
551 rho=rho_struct, &
552 subsys=subsys)
553 CALL qs_rho_get(rho_struct, rho_ao_kp=rho_ao_kp)
554
555 IF (do_kpoints) THEN
556 CALL cp_abort(__location__, &
557 "K-points in device region have not been implemented yet.")
558 END IF
559
560 nspins = dft_control%nspins
561
562 nao_c = number_of_atomic_orbitals(subsys, contact_control%atomlist_cell(1)%vector)
563 IF (number_of_atomic_orbitals(subsys, contact_control%atomlist_cell(2)%vector) /= nao_c) THEN
564 CALL cp_abort(__location__, &
565 "Primary and secondary bulk contact cells should be identical "// &
566 "in terms of the number of atoms of each kind, and their basis sets. "// &
567 "No single atom, however, can be shared between these two cells.")
568 END IF
569
570 contact_env%homo_energy = 0.0_dp
571
572 CALL contact_direction_vector(contact_env%origin, &
573 contact_env%direction_vector, &
574 contact_env%origin_bias, &
575 contact_env%direction_vector_bias, &
576 contact_control%atomlist_screening, &
577 contact_control%atomlist_bulk, &
578 subsys)
579
580 contact_env%direction_axis = contact_direction_axis(contact_env%direction_vector, subsys, eps_geometry)
581
582 ! choose the primary and secondary contact unit cells
583 CALL qs_subsys_get(subsys, particle_set=particle_set)
584
585 origin = particle_set(contact_control%atomlist_screening(1))%r
586 DO iatom = 2, SIZE(contact_control%atomlist_screening)
587 origin = origin + particle_set(contact_control%atomlist_screening(iatom))%r
588 END DO
589 origin = origin/real(SIZE(contact_control%atomlist_screening), kind=dp)
590
591 DO icell = 1, 2
592 direction_vector = particle_set(contact_control%atomlist_cell(icell)%vector(1))%r
593 DO iatom = 2, SIZE(contact_control%atomlist_cell(icell)%vector)
594 direction_vector = direction_vector + particle_set(contact_control%atomlist_cell(icell)%vector(iatom))%r
595 END DO
596 direction_vector = direction_vector/real(SIZE(contact_control%atomlist_cell(icell)%vector), kind=dp)
597 direction_vector = direction_vector - origin
598 r2_origin_cell(icell) = dot_product(direction_vector, direction_vector)
599 END DO
600
601 IF (abs(r2_origin_cell(1) - r2_origin_cell(2)) < (eps_geometry*eps_geometry)) THEN
602 ! primary and secondary bulk unit cells should not overlap;
603 ! currently we check that they are different by at least one atom that is, indeed, not sufficient.
604 CALL cp_abort(__location__, &
605 "Primary and secondary bulk contact cells should not overlap ")
606 ELSE IF (r2_origin_cell(1) < r2_origin_cell(2)) THEN
607 ALLOCATE (contact_env%atomlist_cell0(SIZE(contact_control%atomlist_cell(1)%vector)))
608 contact_env%atomlist_cell0(:) = contact_control%atomlist_cell(1)%vector(:)
609 ALLOCATE (contact_env%atomlist_cell1(SIZE(contact_control%atomlist_cell(2)%vector)))
610 contact_env%atomlist_cell1(:) = contact_control%atomlist_cell(2)%vector(:)
611 ELSE
612 ALLOCATE (contact_env%atomlist_cell0(SIZE(contact_control%atomlist_cell(2)%vector)))
613 contact_env%atomlist_cell0(:) = contact_control%atomlist_cell(2)%vector(:)
614 ALLOCATE (contact_env%atomlist_cell1(SIZE(contact_control%atomlist_cell(1)%vector)))
615 contact_env%atomlist_cell1(:) = contact_control%atomlist_cell(1)%vector(:)
616 END IF
617
618 NULLIFY (fm_struct)
619 CALL cp_fm_struct_create(fm_struct, nrow_global=nao_c, ncol_global=nao_c, context=sub_env%blacs_env)
620 ALLOCATE (contact_env%h_00(nspins), contact_env%h_01(nspins))
621 ALLOCATE (contact_env%rho_00(nspins), contact_env%rho_01(nspins))
622 DO ispin = 1, nspins
623 CALL cp_fm_create(contact_env%h_00(ispin), fm_struct)
624 CALL cp_fm_create(contact_env%h_01(ispin), fm_struct)
625 CALL cp_fm_create(contact_env%rho_00(ispin), fm_struct)
626 CALL cp_fm_create(contact_env%rho_01(ispin), fm_struct)
627 END DO
628 ALLOCATE (contact_env%s_00, contact_env%s_01)
629 CALL cp_fm_create(contact_env%s_00, fm_struct)
630 CALL cp_fm_create(contact_env%s_01, fm_struct)
631 CALL cp_fm_struct_release(fm_struct)
632
633 DO ispin = 1, nspins
634 CALL negf_copy_sym_dbcsr_to_fm_submat(matrix=matrix_ks_kp(ispin, 1)%matrix, &
635 fm=contact_env%h_00(ispin), &
636 atomlist_row=contact_env%atomlist_cell0, &
637 atomlist_col=contact_env%atomlist_cell0, &
638 subsys=subsys, mpi_comm_global=para_env, &
639 do_upper_diag=.true., do_lower=.true.)
640 CALL negf_copy_sym_dbcsr_to_fm_submat(matrix=matrix_ks_kp(ispin, 1)%matrix, &
641 fm=contact_env%h_01(ispin), &
642 atomlist_row=contact_env%atomlist_cell0, &
643 atomlist_col=contact_env%atomlist_cell1, &
644 subsys=subsys, mpi_comm_global=para_env, &
645 do_upper_diag=.true., do_lower=.true.)
646
647 CALL negf_copy_sym_dbcsr_to_fm_submat(matrix=rho_ao_kp(ispin, 1)%matrix, &
648 fm=contact_env%rho_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=rho_ao_kp(ispin, 1)%matrix, &
654 fm=contact_env%rho_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 END DO
660
661 CALL negf_copy_sym_dbcsr_to_fm_submat(matrix=matrix_s_kp(1, 1)%matrix, &
662 fm=contact_env%s_00, &
663 atomlist_row=contact_env%atomlist_cell0, &
664 atomlist_col=contact_env%atomlist_cell0, &
665 subsys=subsys, mpi_comm_global=para_env, &
666 do_upper_diag=.true., do_lower=.true.)
667 CALL negf_copy_sym_dbcsr_to_fm_submat(matrix=matrix_s_kp(1, 1)%matrix, &
668 fm=contact_env%s_01, &
669 atomlist_row=contact_env%atomlist_cell0, &
670 atomlist_col=contact_env%atomlist_cell1, &
671 subsys=subsys, mpi_comm_global=para_env, &
672 do_upper_diag=.true., do_lower=.true.)
673
674 CALL timestop(handle)
675 END SUBROUTINE negf_env_contact_init_matrices_gamma
676
677! **************************************************************************************************
678!> \brief Extract relevant matrix blocks for the scattering region as well as
679!> all the scattering -- contact interface regions.
680!> \param negf_env NEGF environment (modified on exit)
681!> \param negf_control NEGF control
682!> \param sub_env NEGF parallel (sub)group environment
683!> \param qs_env Primary QuickStep environment
684!> \author Sergey Chulkov
685! **************************************************************************************************
686 SUBROUTINE negf_env_device_init_matrices(negf_env, negf_control, sub_env, qs_env)
687 TYPE(negf_env_type), INTENT(inout) :: negf_env
688 TYPE(negf_control_type), POINTER :: negf_control
689 TYPE(negf_subgroup_env_type), INTENT(in) :: sub_env
690 TYPE(qs_environment_type), POINTER :: qs_env
691
692 CHARACTER(LEN=*), PARAMETER :: routinen = 'negf_env_device_init_matrices'
693
694 INTEGER :: handle, icontact, ispin, nao_c, nao_s, &
695 ncontacts, nspins
696 LOGICAL :: do_kpoints
697 TYPE(cp_fm_struct_type), POINTER :: fm_struct
698 TYPE(dbcsr_p_type) :: hmat
699 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: matrix_ks_kp, matrix_s_kp
700 TYPE(dft_control_type), POINTER :: dft_control
701 TYPE(mp_para_env_type), POINTER :: para_env
702 TYPE(pw_env_type), POINTER :: pw_env
703 TYPE(pw_pool_type), POINTER :: pw_pool
704 TYPE(pw_r3d_rs_type) :: v_hartree
705 TYPE(qs_subsys_type), POINTER :: subsys
706
707 CALL timeset(routinen, handle)
708
709 IF (ALLOCATED(negf_control%atomlist_S_screening)) THEN
710 CALL get_qs_env(qs_env, &
711 dft_control=dft_control, &
712 do_kpoints=do_kpoints, &
713 matrix_ks_kp=matrix_ks_kp, &
714 matrix_s_kp=matrix_s_kp, &
715 para_env=para_env, &
716 pw_env=pw_env, &
717 subsys=subsys)
718 CALL pw_env_get(pw_env, auxbas_pw_pool=pw_pool)
719
720 IF (do_kpoints) THEN
721 CALL cp_abort(__location__, &
722 "K-points in device region have not been implemented yet.")
723 END IF
724
725 ncontacts = SIZE(negf_control%contacts)
726 nspins = dft_control%nspins
727
728 NULLIFY (fm_struct)
729 nao_s = number_of_atomic_orbitals(subsys, negf_control%atomlist_S_screening)
730
731 ! ++ create matrices: h_s, s_s
732 NULLIFY (negf_env%s_s, negf_env%v_hartree_s, fm_struct)
733 ALLOCATE (negf_env%h_s(nspins))
734
735 CALL cp_fm_struct_create(fm_struct, nrow_global=nao_s, ncol_global=nao_s, context=sub_env%blacs_env)
736 ALLOCATE (negf_env%s_s)
737 CALL cp_fm_create(negf_env%s_s, fm_struct)
738 DO ispin = 1, nspins
739 CALL cp_fm_create(negf_env%h_s(ispin), fm_struct)
740 END DO
741 ALLOCATE (negf_env%v_hartree_s)
742 CALL cp_fm_create(negf_env%v_hartree_s, fm_struct)
743 CALL cp_fm_struct_release(fm_struct)
744
745 ! ++ create matrices: h_sc, s_sc
746 ALLOCATE (negf_env%h_sc(nspins, ncontacts), negf_env%s_sc(ncontacts))
747 DO icontact = 1, ncontacts
748 nao_c = number_of_atomic_orbitals(subsys, negf_env%contacts(icontact)%atomlist_cell0)
749 CALL cp_fm_struct_create(fm_struct, nrow_global=nao_s, ncol_global=nao_c, context=sub_env%blacs_env)
750
751 CALL cp_fm_create(negf_env%s_sc(icontact), fm_struct)
752
753 DO ispin = 1, nspins
754 CALL cp_fm_create(negf_env%h_sc(ispin, icontact), fm_struct)
755 END DO
756
757 CALL cp_fm_struct_release(fm_struct)
758 END DO
759
760 ! extract matrices: h_s, s_s
761 DO ispin = 1, nspins
762 CALL negf_copy_sym_dbcsr_to_fm_submat(matrix=matrix_ks_kp(ispin, 1)%matrix, &
763 fm=negf_env%h_s(ispin), &
764 atomlist_row=negf_control%atomlist_S_screening, &
765 atomlist_col=negf_control%atomlist_S_screening, &
766 subsys=subsys, mpi_comm_global=para_env, &
767 do_upper_diag=.true., do_lower=.true.)
768 END DO
769
770 CALL negf_copy_sym_dbcsr_to_fm_submat(matrix=matrix_s_kp(1, 1)%matrix, &
771 fm=negf_env%s_s, &
772 atomlist_row=negf_control%atomlist_S_screening, &
773 atomlist_col=negf_control%atomlist_S_screening, &
774 subsys=subsys, mpi_comm_global=para_env, &
775 do_upper_diag=.true., do_lower=.true.)
776
777 ! v_hartree_s
778 NULLIFY (hmat%matrix)
779 CALL dbcsr_init_p(hmat%matrix)
780 CALL dbcsr_copy(matrix_b=hmat%matrix, matrix_a=matrix_s_kp(1, 1)%matrix)
781 CALL dbcsr_set(hmat%matrix, 0.0_dp)
782
783 CALL pw_pool%create_pw(v_hartree)
784 CALL negf_env_init_v_hartree(v_hartree, negf_env%contacts, negf_control%contacts)
785
786 CALL integrate_v_rspace(v_rspace=v_hartree, hmat=hmat, qs_env=qs_env, &
787 calculate_forces=.false., compute_tau=.false., gapw=.false.)
788
789 CALL pw_pool%give_back_pw(v_hartree)
790
791 CALL negf_copy_sym_dbcsr_to_fm_submat(matrix=hmat%matrix, &
792 fm=negf_env%v_hartree_s, &
793 atomlist_row=negf_control%atomlist_S_screening, &
794 atomlist_col=negf_control%atomlist_S_screening, &
795 subsys=subsys, mpi_comm_global=para_env, &
796 do_upper_diag=.true., do_lower=.true.)
797
798 CALL dbcsr_deallocate_matrix(hmat%matrix)
799
800 ! extract matrices: h_sc, s_sc
801 DO icontact = 1, ncontacts
802 DO ispin = 1, nspins
803 CALL negf_copy_sym_dbcsr_to_fm_submat(matrix=matrix_ks_kp(ispin, 1)%matrix, &
804 fm=negf_env%h_sc(ispin, icontact), &
805 atomlist_row=negf_control%atomlist_S_screening, &
806 atomlist_col=negf_env%contacts(icontact)%atomlist_cell0, &
807 subsys=subsys, mpi_comm_global=para_env, &
808 do_upper_diag=.true., do_lower=.true.)
809 END DO
810
811 CALL negf_copy_sym_dbcsr_to_fm_submat(matrix=matrix_s_kp(1, 1)%matrix, &
812 fm=negf_env%s_sc(icontact), &
813 atomlist_row=negf_control%atomlist_S_screening, &
814 atomlist_col=negf_env%contacts(icontact)%atomlist_cell0, &
815 subsys=subsys, mpi_comm_global=para_env, &
816 do_upper_diag=.true., do_lower=.true.)
817 END DO
818 END IF
819
820 CALL timestop(handle)
821 END SUBROUTINE negf_env_device_init_matrices
822
823! **************************************************************************************************
824!> \brief Contribution to the Hartree potential related to the external bias voltage.
825!> \param v_hartree Hartree potential (modified on exit)
826!> \param contact_env NEGF environment for every contact
827!> \param contact_control NEGF control for every contact
828!> \author Sergey Chulkov
829! **************************************************************************************************
830 SUBROUTINE negf_env_init_v_hartree(v_hartree, contact_env, contact_control)
831 TYPE(pw_r3d_rs_type), INTENT(IN) :: v_hartree
832 TYPE(negf_env_contact_type), DIMENSION(:), &
833 INTENT(in) :: contact_env
834 TYPE(negf_control_contact_type), DIMENSION(:), &
835 INTENT(in) :: contact_control
836
837 CHARACTER(len=*), PARAMETER :: routinen = 'negf_env_init_v_hartree'
838 REAL(kind=dp), PARAMETER :: threshold = 16.0_dp*epsilon(0.0_dp)
839
840 INTEGER :: dx, dy, dz, handle, icontact, ix, iy, &
841 iz, lx, ly, lz, ncontacts, ux, uy, uz
842 REAL(kind=dp) :: dvol, pot, proj, v1, v2
843 REAL(kind=dp), DIMENSION(3) :: dirvector_bias, point_coord, &
844 point_indices, vector
845
846 CALL timeset(routinen, handle)
847
848 ncontacts = SIZE(contact_env)
849 cpassert(SIZE(contact_control) == ncontacts)
850 cpassert(ncontacts == 2)
851
852 dirvector_bias = contact_env(2)%origin_bias - contact_env(1)%origin_bias
853 v1 = contact_control(1)%v_external
854 v2 = contact_control(2)%v_external
855
856 lx = v_hartree%pw_grid%bounds_local(1, 1)
857 ux = v_hartree%pw_grid%bounds_local(2, 1)
858 ly = v_hartree%pw_grid%bounds_local(1, 2)
859 uy = v_hartree%pw_grid%bounds_local(2, 2)
860 lz = v_hartree%pw_grid%bounds_local(1, 3)
861 uz = v_hartree%pw_grid%bounds_local(2, 3)
862
863 dx = v_hartree%pw_grid%npts(1)/2
864 dy = v_hartree%pw_grid%npts(2)/2
865 dz = v_hartree%pw_grid%npts(3)/2
866
867 dvol = v_hartree%pw_grid%dvol
868
869 DO iz = lz, uz
870 point_indices(3) = real(iz + dz, kind=dp)
871 DO iy = ly, uy
872 point_indices(2) = real(iy + dy, kind=dp)
873
874 DO ix = lx, ux
875 point_indices(1) = real(ix + dx, kind=dp)
876 point_coord(:) = matmul(v_hartree%pw_grid%dh, point_indices)
877
878 vector = point_coord - contact_env(1)%origin_bias
879 proj = projection_on_direction_vector(vector, dirvector_bias)
880 IF (proj + threshold >= 0.0_dp .AND. proj - threshold <= 1.0_dp) THEN
881 ! scattering region
882 ! proj == 0 we are at the first contact boundary
883 ! proj == 1 we are at the second contact boundary
884 IF (proj < 0.0_dp) THEN
885 proj = 0.0_dp
886 ELSE IF (proj > 1.0_dp) THEN
887 proj = 1.0_dp
888 END IF
889 pot = v1 + (v2 - v1)*proj
890 ELSE
891 pot = 0.0_dp
892 DO icontact = 1, ncontacts
893 vector = point_coord - contact_env(icontact)%origin_bias
894 proj = projection_on_direction_vector(vector, contact_env(icontact)%direction_vector_bias)
895
896 IF (proj + threshold >= 0.0_dp .AND. proj - threshold <= 1.0_dp) THEN
897 pot = contact_control(icontact)%v_external
898 EXIT
899 END IF
900 END DO
901 END IF
902
903 v_hartree%array(ix, iy, iz) = pot*dvol
904 END DO
905 END DO
906 END DO
907
908 CALL timestop(handle)
909 END SUBROUTINE negf_env_init_v_hartree
910
911! **************************************************************************************************
912!> \brief Detect the axis towards secondary unit cell.
913!> \param direction_vector direction vector
914!> \param subsys_contact QuickStep subsystem of the contact force environment
915!> \param eps_geometry accuracy in mapping atoms between different force environments
916!> \return direction axis: 0 (undefined), 1 (x), 2(y), 3 (z)
917!> \par History
918!> * 08.2017 created [Sergey Chulkov]
919! **************************************************************************************************
920 FUNCTION contact_direction_axis(direction_vector, subsys_contact, eps_geometry) RESULT(direction_axis)
921 REAL(kind=dp), DIMENSION(3), INTENT(in) :: direction_vector
922 TYPE(qs_subsys_type), POINTER :: subsys_contact
923 REAL(kind=dp), INTENT(in) :: eps_geometry
924 INTEGER :: direction_axis
925
926 INTEGER :: i, naxes
927 REAL(kind=dp), DIMENSION(3) :: scaled
928 TYPE(cell_type), POINTER :: cell
929
930 CALL qs_subsys_get(subsys_contact, cell=cell)
931 CALL real_to_scaled(scaled, direction_vector, cell)
932
933 naxes = 0
934 direction_axis = 0 ! initialize to make GCC<=6 happy
935
936 DO i = 1, 3
937 IF (abs(scaled(i)) > eps_geometry) THEN
938 IF (scaled(i) > 0.0_dp) THEN
939 direction_axis = i
940 ELSE
941 direction_axis = -i
942 END IF
943 naxes = naxes + 1
944 END IF
945 END DO
946
947 ! direction_vector is not parallel to one of the unit cell's axis
948 IF (naxes /= 1) direction_axis = 0
949 END FUNCTION contact_direction_axis
950
951! **************************************************************************************************
952!> \brief Estimate energy of the highest spin-alpha occupied molecular orbital.
953!> \param homo_energy HOMO energy (initialised on exit)
954!> \param qs_env QuickStep environment
955!> \par History
956!> * 01.2017 created [Sergey Chulkov]
957! **************************************************************************************************
958 SUBROUTINE negf_homo_energy_estimate(homo_energy, qs_env)
959 REAL(kind=dp), INTENT(out) :: homo_energy
960 TYPE(qs_environment_type), POINTER :: qs_env
961
962 CHARACTER(LEN=*), PARAMETER :: routinen = 'negf_homo_energy_estimate'
963 INTEGER, PARAMETER :: gamma_point = 1
964
965 INTEGER :: handle, homo, ikpgr, ikpoint, imo, &
966 ispin, kplocal, nmo, nspins
967 INTEGER, DIMENSION(2) :: kp_range
968 LOGICAL :: do_kpoints
969 REAL(kind=dp) :: my_homo_energy
970 REAL(kind=dp), DIMENSION(:), POINTER :: eigenvalues
971 TYPE(kpoint_env_p_type), DIMENSION(:), POINTER :: kp_env
972 TYPE(kpoint_type), POINTER :: kpoints
973 TYPE(mo_set_type), DIMENSION(:), POINTER :: mos
974 TYPE(mo_set_type), DIMENSION(:, :), POINTER :: mos_kp
975 TYPE(mp_para_env_type), POINTER :: para_env, para_env_kp
976
977 CALL timeset(routinen, handle)
978 my_homo_energy = 0.0_dp
979
980 CALL get_qs_env(qs_env, para_env=para_env, mos=mos, kpoints=kpoints, do_kpoints=do_kpoints)
981
982 IF (do_kpoints) THEN
983 CALL get_kpoint_info(kpoints, kp_env=kp_env, kp_range=kp_range, para_env_kp=para_env_kp)
984
985 ! looking for a processor that holds the gamma point
986 IF (para_env_kp%mepos == 0 .AND. kp_range(1) <= gamma_point .AND. kp_range(2) >= gamma_point) THEN
987 kplocal = kp_range(2) - kp_range(1) + 1
988
989 DO ikpgr = 1, kplocal
990 CALL get_kpoint_env(kp_env(ikpgr)%kpoint_env, nkpoint=ikpoint, mos=mos_kp)
991
992 IF (ikpoint == gamma_point) THEN
993 ! mos_kp(component, spin), where component = 1 (real), or 2 (imaginary)
994 CALL get_mo_set(mos_kp(1, 1), homo=homo, eigenvalues=eigenvalues) ! mu=fermi_level
995
996 my_homo_energy = eigenvalues(homo)
997 EXIT
998 END IF
999 END DO
1000 END IF
1001
1002 CALL para_env%sum(my_homo_energy)
1003 ELSE
1004 ! Hamiltonian of the bulk contact region has been computed without k-points.
1005 ! Try to obtain the HOMO energy assuming there is no OT. We probably should abort here
1006 ! as we do need a second replica of the bulk contact unit cell along transport
1007 ! direction anyway which is not available without k-points.
1008
1009 cpabort("It is strongly advised to use k-points within all contact FORCE_EVAL-s")
1010
1011 nspins = SIZE(mos)
1012
1013 spin_loop: DO ispin = 1, nspins
1014 CALL get_mo_set(mos(ispin), homo=homo, nmo=nmo, eigenvalues=eigenvalues)
1015
1016 DO imo = nmo, 1, -1
1017 IF (eigenvalues(imo) /= 0.0_dp) EXIT spin_loop
1018 END DO
1019 END DO spin_loop
1020
1021 IF (imo == 0) THEN
1022 cpabort("Orbital transformation (OT) for contact FORCE_EVAL-s is not supported")
1023 END IF
1024
1025 my_homo_energy = eigenvalues(homo)
1026 END IF
1027
1028 homo_energy = my_homo_energy
1029 CALL timestop(handle)
1030 END SUBROUTINE negf_homo_energy_estimate
1031
1032! **************************************************************************************************
1033!> \brief List atoms from the contact's primary unit cell.
1034!> \param atomlist_cell0 list of atoms belonging to the contact's primary unit cell
1035!> (allocate and initialised on exit)
1036!> \param atom_map_cell0 atomic map of atoms from 'atomlist_cell0' (allocate and initialised on exit)
1037!> \param atomlist_bulk list of atoms belonging to the bulk contact region
1038!> \param atom_map atomic map of atoms from 'atomlist_bulk'
1039!> \param origin origin of the contact
1040!> \param direction_vector direction vector of the contact
1041!> \param direction_axis axis towards secondary unit cell
1042!> \param subsys_device QuickStep subsystem of the device force environment
1043!> \par History
1044!> * 08.2017 created [Sergey Chulkov]
1045! **************************************************************************************************
1046 SUBROUTINE list_atoms_in_bulk_primary_unit_cell(atomlist_cell0, atom_map_cell0, atomlist_bulk, atom_map, &
1047 origin, direction_vector, direction_axis, subsys_device)
1048 INTEGER, ALLOCATABLE, DIMENSION(:), INTENT(inout) :: atomlist_cell0
1049 TYPE(negf_atom_map_type), ALLOCATABLE, &
1050 DIMENSION(:), INTENT(inout) :: atom_map_cell0
1051 INTEGER, DIMENSION(:), INTENT(in) :: atomlist_bulk
1052 TYPE(negf_atom_map_type), DIMENSION(:), INTENT(in) :: atom_map
1053 REAL(kind=dp), DIMENSION(3), INTENT(in) :: origin, direction_vector
1054 INTEGER, INTENT(in) :: direction_axis
1055 TYPE(qs_subsys_type), POINTER :: subsys_device
1056
1057 CHARACTER(LEN=*), PARAMETER :: routinen = 'list_atoms_in_bulk_primary_unit_cell'
1058
1059 INTEGER :: atom_min, dir_axis_min, &
1060 direction_axis_abs, handle, iatom, &
1061 natoms_bulk, natoms_cell0
1062 REAL(kind=dp) :: proj, proj_min
1063 REAL(kind=dp), DIMENSION(3) :: vector
1064 TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
1065
1066 CALL timeset(routinen, handle)
1067 CALL qs_subsys_get(subsys_device, particle_set=particle_set)
1068
1069 natoms_bulk = SIZE(atomlist_bulk)
1070 cpassert(SIZE(atom_map, 1) == natoms_bulk)
1071 direction_axis_abs = abs(direction_axis)
1072
1073 ! looking for the nearest atom from the scattering region
1074 proj_min = 1.0_dp
1075 atom_min = 1
1076 DO iatom = 1, natoms_bulk
1077 vector = particle_set(atomlist_bulk(iatom))%r - origin
1078 proj = projection_on_direction_vector(vector, direction_vector)
1079
1080 IF (proj < proj_min) THEN
1081 proj_min = proj
1082 atom_min = iatom
1083 END IF
1084 END DO
1085
1086 dir_axis_min = atom_map(atom_min)%cell(direction_axis_abs)
1087
1088 natoms_cell0 = 0
1089 DO iatom = 1, natoms_bulk
1090 IF (atom_map(iatom)%cell(direction_axis_abs) == dir_axis_min) &
1091 natoms_cell0 = natoms_cell0 + 1
1092 END DO
1093
1094 ALLOCATE (atomlist_cell0(natoms_cell0))
1095 ALLOCATE (atom_map_cell0(natoms_cell0))
1096
1097 natoms_cell0 = 0
1098 DO iatom = 1, natoms_bulk
1099 IF (atom_map(iatom)%cell(direction_axis_abs) == dir_axis_min) THEN
1100 natoms_cell0 = natoms_cell0 + 1
1101 atomlist_cell0(natoms_cell0) = atomlist_bulk(iatom)
1102 atom_map_cell0(natoms_cell0) = atom_map(iatom)
1103 END IF
1104 END DO
1105
1106 CALL timestop(handle)
1107 END SUBROUTINE list_atoms_in_bulk_primary_unit_cell
1108
1109! **************************************************************************************************
1110!> \brief List atoms from the contact's secondary unit cell.
1111!> \param atomlist_cell1 list of atoms belonging to the contact's secondary unit cell
1112!> (allocate and initialised on exit)
1113!> \param atom_map_cell1 atomic map of atoms from 'atomlist_cell1'
1114!> (allocate and initialised on exit)
1115!> \param atomlist_bulk list of atoms belonging to the bulk contact region
1116!> \param atom_map atomic map of atoms from 'atomlist_bulk'
1117!> \param origin origin of the contact
1118!> \param direction_vector direction vector of the contact
1119!> \param direction_axis axis towards the secondary unit cell
1120!> \param subsys_device QuickStep subsystem of the device force environment
1121!> \par History
1122!> * 11.2017 created [Sergey Chulkov]
1123!> \note Cloned from list_atoms_in_bulk_primary_unit_cell. Will be removed once we can managed to
1124!> maintain consistency between real-space matrices from different force_eval sections.
1125! **************************************************************************************************
1126 SUBROUTINE list_atoms_in_bulk_secondary_unit_cell(atomlist_cell1, atom_map_cell1, atomlist_bulk, atom_map, &
1127 origin, direction_vector, direction_axis, subsys_device)
1128 INTEGER, ALLOCATABLE, DIMENSION(:), INTENT(inout) :: atomlist_cell1
1129 TYPE(negf_atom_map_type), ALLOCATABLE, &
1130 DIMENSION(:), INTENT(inout) :: atom_map_cell1
1131 INTEGER, DIMENSION(:), INTENT(in) :: atomlist_bulk
1132 TYPE(negf_atom_map_type), DIMENSION(:), INTENT(in) :: atom_map
1133 REAL(kind=dp), DIMENSION(3), INTENT(in) :: origin, direction_vector
1134 INTEGER, INTENT(in) :: direction_axis
1135 TYPE(qs_subsys_type), POINTER :: subsys_device
1136
1137 CHARACTER(LEN=*), PARAMETER :: routinen = 'list_atoms_in_bulk_secondary_unit_cell'
1138
1139 INTEGER :: atom_min, dir_axis_min, &
1140 direction_axis_abs, handle, iatom, &
1141 natoms_bulk, natoms_cell1, offset
1142 REAL(kind=dp) :: proj, proj_min
1143 REAL(kind=dp), DIMENSION(3) :: vector
1144 TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
1145
1146 CALL timeset(routinen, handle)
1147 CALL qs_subsys_get(subsys_device, particle_set=particle_set)
1148
1149 natoms_bulk = SIZE(atomlist_bulk)
1150 cpassert(SIZE(atom_map, 1) == natoms_bulk)
1151 direction_axis_abs = abs(direction_axis)
1152 offset = sign(1, direction_axis)
1153
1154 ! looking for the nearest atom from the scattering region
1155 proj_min = 1.0_dp
1156 atom_min = 1
1157 DO iatom = 1, natoms_bulk
1158 vector = particle_set(atomlist_bulk(iatom))%r - origin
1159 proj = projection_on_direction_vector(vector, direction_vector)
1160
1161 IF (proj < proj_min) THEN
1162 proj_min = proj
1163 atom_min = iatom
1164 END IF
1165 END DO
1166
1167 dir_axis_min = atom_map(atom_min)%cell(direction_axis_abs)
1168
1169 natoms_cell1 = 0
1170 DO iatom = 1, natoms_bulk
1171 IF (atom_map(iatom)%cell(direction_axis_abs) == dir_axis_min + offset) &
1172 natoms_cell1 = natoms_cell1 + 1
1173 END DO
1174
1175 ALLOCATE (atomlist_cell1(natoms_cell1))
1176 ALLOCATE (atom_map_cell1(natoms_cell1))
1177
1178 natoms_cell1 = 0
1179 DO iatom = 1, natoms_bulk
1180 IF (atom_map(iatom)%cell(direction_axis_abs) == dir_axis_min + offset) THEN
1181 natoms_cell1 = natoms_cell1 + 1
1182 atomlist_cell1(natoms_cell1) = atomlist_bulk(iatom)
1183 atom_map_cell1(natoms_cell1) = atom_map(iatom)
1184 atom_map_cell1(natoms_cell1)%cell(direction_axis_abs) = dir_axis_min
1185 END IF
1186 END DO
1187
1188 CALL timestop(handle)
1189 END SUBROUTINE list_atoms_in_bulk_secondary_unit_cell
1190
1191! **************************************************************************************************
1192!> \brief Release a NEGF environment variable.
1193!> \param negf_env NEGF environment to release
1194!> \par History
1195!> * 01.2017 created [Sergey Chulkov]
1196! **************************************************************************************************
1197 SUBROUTINE negf_env_release(negf_env)
1198 TYPE(negf_env_type), INTENT(inout) :: negf_env
1199
1200 CHARACTER(len=*), PARAMETER :: routinen = 'negf_env_release'
1201
1202 INTEGER :: handle, icontact
1203
1204 CALL timeset(routinen, handle)
1205
1206 IF (ALLOCATED(negf_env%contacts)) THEN
1207 DO icontact = SIZE(negf_env%contacts), 1, -1
1208 CALL negf_env_contact_release(negf_env%contacts(icontact))
1209 END DO
1210
1211 DEALLOCATE (negf_env%contacts)
1212 END IF
1213
1214 ! h_s
1215 CALL cp_fm_release(negf_env%h_s)
1216
1217 ! h_sc
1218 CALL cp_fm_release(negf_env%h_sc)
1219
1220 ! s_s
1221 IF (ASSOCIATED(negf_env%s_s)) THEN
1222 CALL cp_fm_release(negf_env%s_s)
1223 DEALLOCATE (negf_env%s_s)
1224 NULLIFY (negf_env%s_s)
1225 END IF
1226
1227 ! s_sc
1228 CALL cp_fm_release(negf_env%s_sc)
1229
1230 ! v_hartree_s
1231 IF (ASSOCIATED(negf_env%v_hartree_s)) THEN
1232 CALL cp_fm_release(negf_env%v_hartree_s)
1233 DEALLOCATE (negf_env%v_hartree_s)
1234 NULLIFY (negf_env%v_hartree_s)
1235 END IF
1236
1237 ! density mixing
1238 IF (ASSOCIATED(negf_env%mixing_storage)) THEN
1239 CALL mixing_storage_release(negf_env%mixing_storage)
1240 DEALLOCATE (negf_env%mixing_storage)
1241 END IF
1242
1243 CALL timestop(handle)
1244 END SUBROUTINE negf_env_release
1245
1246! **************************************************************************************************
1247!> \brief Release a NEGF contact environment variable.
1248!> \param contact_env NEGF contact environment to release
1249! **************************************************************************************************
1250 SUBROUTINE negf_env_contact_release(contact_env)
1251 TYPE(negf_env_contact_type), INTENT(inout) :: contact_env
1252
1253 CHARACTER(len=*), PARAMETER :: routinen = 'negf_env_contact_release'
1254
1255 INTEGER :: handle
1256
1257 CALL timeset(routinen, handle)
1258
1259 ! h_00
1260 CALL cp_fm_release(contact_env%h_00)
1261
1262 ! h_01
1263 CALL cp_fm_release(contact_env%h_01)
1264
1265 ! rho_00
1266 CALL cp_fm_release(contact_env%rho_00)
1267
1268 ! rho_01
1269 CALL cp_fm_release(contact_env%rho_01)
1270
1271 ! s_00
1272 IF (ASSOCIATED(contact_env%s_00)) THEN
1273 CALL cp_fm_release(contact_env%s_00)
1274 DEALLOCATE (contact_env%s_00)
1275 NULLIFY (contact_env%s_00)
1276 END IF
1277
1278 ! s_01
1279 IF (ASSOCIATED(contact_env%s_01)) THEN
1280 CALL cp_fm_release(contact_env%s_01)
1281 DEALLOCATE (contact_env%s_01)
1282 NULLIFY (contact_env%s_01)
1283 END IF
1284
1285 IF (ALLOCATED(contact_env%atomlist_cell0)) DEALLOCATE (contact_env%atomlist_cell0)
1286 IF (ALLOCATED(contact_env%atomlist_cell1)) DEALLOCATE (contact_env%atomlist_cell1)
1287 IF (ALLOCATED(contact_env%atom_map_cell0)) DEALLOCATE (contact_env%atom_map_cell0)
1288
1289 CALL timestop(handle)
1290 END SUBROUTINE negf_env_contact_release
1291END MODULE negf_env_types
cp_fm_types::cp_fm_release
Definition cp_fm_types.F:89
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:491
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_dbcsr_api
Definition cp_dbcsr_api.F:8
cp_dbcsr_api::dbcsr_deallocate_matrix
subroutine, public dbcsr_deallocate_matrix(matrix)
...
Definition cp_dbcsr_api.F:235
cp_dbcsr_api::dbcsr_copy
subroutine, public dbcsr_copy(matrix_b, matrix_a, name, keep_sparsity, keep_imaginary)
...
Definition cp_dbcsr_api.F:370
cp_dbcsr_api::dbcsr_init_p
subroutine, public dbcsr_init_p(matrix)
...
Definition cp_dbcsr_api.F:207
cp_dbcsr_api::dbcsr_set
subroutine, public dbcsr_set(matrix, alpha)
...
Definition cp_dbcsr_api.F:1194
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:132
cp_fm_struct::cp_fm_struct_release
subroutine, public cp_fm_struct_release(fmstruct)
releases a full matrix structure
Definition cp_fm_struct.F:351
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, nrow, ncol, set_zero)
creates a new full matrix with the given structure
Definition cp_fm_types.F:169
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, ipi_env)
returns various attributes about the force environment
Definition force_env_types.F:342
force_env_types::use_qs_force
integer, parameter, public use_qs_force
Definition force_env_types.F:83
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:1047
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:779
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:365
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:80
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:1198
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:155
negf_matrix_utils
Helper routines to manipulate with matrices.
Definition negf_matrix_utils.F:11
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:66
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:636
negf_matrix_utils::negf_copy_contact_matrix
subroutine, public negf_copy_contact_matrix(fm_cell0, fm_cell1, direction_axis, matrix_kp, atom_list0, atom_list1, subsys, mpi_comm_global, kpoints)
Driver routine to extract diagonal and off-diagonal blocks from a symmetric DBCSR matrix.
Definition negf_matrix_utils.F:305
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:192
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:92
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:70
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_pp, sab_xtb_nonbond, sab_almo, sab_kp, sab_kp_nosym, sab_cneo, 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, rhoz_cneo_set, ecoul_1c, rho0_s_rs, rho0_s_gs, rhoz_cneo_s_rs, rhoz_cneo_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, harris_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, eeq, rhs, do_rixs, tb_tblite)
Get the QUICKSTEP environment.
Definition qs_environment_types.F:526
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:399
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:60
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:624
cp_dbcsr_api::dbcsr_p_type
Definition cp_dbcsr_api.F:172
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:115
force_env_types::force_env_p_type
allows for the creation of an array of force_env
Definition force_env_types.F:174
force_env_types::force_env_type
wrapper to abstract the force evaluation of the various methods
Definition force_env_types.F:145
input_section_types::section_vals_type
stores the values of a section
Definition input_section_types.F:127
kpoint_types::kpoint_env_p_type
Definition kpoint_types.F:85
kpoint_types::kpoint_type
Contains information about kpoints.
Definition kpoint_types.F:150
message_passing::mp_para_env_type
stores all the informations relevant to an mpi environment
Definition message_passing.F:721
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:75
negf_env_types::negf_env_contact_type
Contact-specific NEGF environment.
Definition negf_env_types.F:85
negf_env_types::negf_env_type
NEGF environment.
Definition negf_env_types.F:113
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:220
qs_mo_types::mo_set_type
Definition qs_mo_types.F:47
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