Line data Source code
1 : !--------------------------------------------------------------------------------------------------!
2 : ! CP2K: A general program to perform molecular dynamics simulations !
3 : ! Copyright 2000-2026 CP2K developers group <https://cp2k.org> !
4 : ! !
5 : ! SPDX-License-Identifier: GPL-2.0-or-later !
6 : !--------------------------------------------------------------------------------------------------!
7 :
8 : ! **************************************************************************************************
9 : !> \brief Input section for NEGF based quantum transport calculations.
10 : ! **************************************************************************************************
11 :
12 : MODULE input_cp2k_negf
13 : USE bibliography, ONLY: Bailey2006,&
14 : Papior2017
15 : USE cp_output_handling, ONLY: add_last_numeric,&
16 : cp_print_key_section_create,&
17 : debug_print_level,&
18 : high_print_level,&
19 : low_print_level,&
20 : medium_print_level,&
21 : silent_print_level
22 : USE input_constants, ONLY: negfint_method_cc,&
23 : negfint_method_simpson
24 : USE input_keyword_types, ONLY: keyword_create,&
25 : keyword_release,&
26 : keyword_type
27 : USE input_section_types, ONLY: section_add_keyword,&
28 : section_add_subsection,&
29 : section_create,&
30 : section_release,&
31 : section_type
32 : USE input_val_types, ONLY: char_t,&
33 : enum_t,&
34 : integer_t,&
35 : real_t
36 : USE kinds, ONLY: dp
37 : USE physcon, ONLY: kelvin
38 : USE qs_density_mixing_types, ONLY: create_mixing_section
39 : USE string_utilities, ONLY: s2a
40 : #include "./base/base_uses.f90"
41 :
42 : IMPLICIT NONE
43 : PRIVATE
44 :
45 : CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'input_cp2k_negf'
46 :
47 : PUBLIC :: create_negf_section
48 :
49 : CONTAINS
50 :
51 : ! **************************************************************************************************
52 : !> \brief Create NEGF input section.
53 : !> \param section input section
54 : !> \par History
55 : !> * 02.2017 created [Sergey Chulkov]
56 : ! **************************************************************************************************
57 1380 : SUBROUTINE create_negf_section(section)
58 : TYPE(section_type), POINTER :: section
59 :
60 : TYPE(keyword_type), POINTER :: keyword
61 : TYPE(section_type), POINTER :: print_key, subsection
62 :
63 1380 : CPASSERT(.NOT. ASSOCIATED(section))
64 : CALL section_create(section, __LOCATION__, name="NEGF", &
65 : description="Parameters which control quantum transport calculation"// &
66 : " based on Non-Equilibrium Green Function method.", &
67 : citations=[Bailey2006, Papior2017], &
68 4140 : n_keywords=18, n_subsections=6, repeats=.FALSE.)
69 :
70 1380 : NULLIFY (keyword, print_key, subsection)
71 :
72 1380 : CALL create_contact_section(subsection)
73 1380 : CALL section_add_subsection(section, subsection)
74 1380 : CALL section_release(subsection)
75 :
76 1380 : CALL create_scattering_region_section(subsection)
77 1380 : CALL section_add_subsection(section, subsection)
78 1380 : CALL section_release(subsection)
79 :
80 : ! mixing section
81 1380 : CALL create_mixing_section(subsection, ls_scf=.FALSE.)
82 1380 : CALL section_add_subsection(section, subsection)
83 1380 : CALL section_release(subsection)
84 :
85 : CALL keyword_create(keyword, __LOCATION__, name="DISABLE_CACHE", &
86 : description="Do not keep contact self-energy matrices for future reuse", &
87 1380 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
88 1380 : CALL section_add_keyword(section, keyword)
89 1380 : CALL keyword_release(keyword)
90 :
91 : ! convergence thresholds
92 : CALL keyword_create(keyword, __LOCATION__, name="EPS_DENSITY", &
93 : description="Target accuracy for electronic density.", &
94 1380 : n_var=1, type_of_var=real_t, default_r_val=1.0e-5_dp)
95 1380 : CALL section_add_keyword(section, keyword)
96 1380 : CALL keyword_release(keyword)
97 :
98 : CALL keyword_create(keyword, __LOCATION__, name="EPS_GREEN", &
99 : description="Target accuracy for surface Green's functions.", &
100 1380 : n_var=1, type_of_var=real_t, default_r_val=1.0e-5_dp)
101 1380 : CALL section_add_keyword(section, keyword)
102 1380 : CALL keyword_release(keyword)
103 :
104 : CALL keyword_create(keyword, __LOCATION__, name="EPS_SCF", &
105 : description="Target accuracy for SCF convergence.", &
106 1380 : n_var=1, type_of_var=real_t, default_r_val=1.0e-5_dp)
107 1380 : CALL section_add_keyword(section, keyword)
108 1380 : CALL keyword_release(keyword)
109 :
110 : CALL keyword_create(keyword, __LOCATION__, name="EPS_GEO", &
111 : description="Accuracy in mapping atoms between different force environments.", &
112 : n_var=1, type_of_var=real_t, unit_str="angstrom", &
113 1380 : default_r_val=1.0e-6_dp)
114 1380 : CALL section_add_keyword(section, keyword)
115 1380 : CALL keyword_release(keyword)
116 :
117 : CALL keyword_create(keyword, __LOCATION__, name="ENERGY_LBOUND", &
118 : description="Lower bound energy of the conductance band.", &
119 : n_var=1, type_of_var=real_t, unit_str="hartree", &
120 1380 : default_r_val=-5.0_dp)
121 1380 : CALL section_add_keyword(section, keyword)
122 1380 : CALL keyword_release(keyword)
123 :
124 : CALL keyword_create(keyword, __LOCATION__, name="ETA", &
125 : description="Infinitesimal offset from the real axis.", &
126 : n_var=1, type_of_var=real_t, unit_str="hartree", &
127 1380 : default_r_val=1.0e-5_dp)
128 1380 : CALL section_add_keyword(section, keyword)
129 1380 : CALL keyword_release(keyword)
130 :
131 : CALL keyword_create(keyword, __LOCATION__, name="HOMO_LUMO_GAP", &
132 : description="The gap between the HOMO and some fictitious LUMO. This option is used as"// &
133 : " an initial offset to determine the actual Fermi level of bulk contacts."// &
134 : " It does not need to be exact HOMO-LUMO gap, just some value to start with.", &
135 : n_var=1, type_of_var=real_t, unit_str="hartree", &
136 1380 : default_r_val=0.2_dp)
137 1380 : CALL section_add_keyword(section, keyword)
138 1380 : CALL keyword_release(keyword)
139 :
140 : CALL keyword_create(keyword, __LOCATION__, name="DELTA_NPOLES", &
141 : description="Number of poles of Fermi function to consider.", &
142 : n_var=1, type_of_var=integer_t, &
143 1380 : default_i_val=4)
144 1380 : CALL section_add_keyword(section, keyword)
145 1380 : CALL keyword_release(keyword)
146 :
147 : CALL keyword_create(keyword, __LOCATION__, name="GAMMA_KT", &
148 : description="Offset from the axis (in terms of k*T)"// &
149 : " where poles of the Fermi function reside.", &
150 : n_var=1, type_of_var=integer_t, &
151 1380 : default_i_val=20)
152 1380 : CALL section_add_keyword(section, keyword)
153 1380 : CALL keyword_release(keyword)
154 :
155 : CALL keyword_create(keyword, __LOCATION__, name="INTEGRATION_METHOD", &
156 : description="Method to integrate Green's functions along a closed-circuit contour.", &
157 : default_i_val=negfint_method_cc, &
158 : enum_c_vals=s2a("CLENSHAW-CURTIS", "SIMPSON"), &
159 : enum_desc=s2a( &
160 : "Adaptive Clenshaw-Curtis quadrature method. Requires FFTW3 library.", &
161 : "Adaptive Simpson method. Works without FFTW3."), &
162 1380 : enum_i_vals=[negfint_method_cc, negfint_method_simpson])
163 1380 : CALL section_add_keyword(section, keyword)
164 1380 : CALL keyword_release(keyword)
165 :
166 : CALL keyword_create(keyword, __LOCATION__, name="INTEGRATION_MIN_POINTS", &
167 : description="Initial (minimal) number of grid point for adaptive numerical integration.", &
168 : n_var=1, type_of_var=integer_t, &
169 1380 : default_i_val=16)
170 1380 : CALL section_add_keyword(section, keyword)
171 1380 : CALL keyword_release(keyword)
172 :
173 : CALL keyword_create(keyword, __LOCATION__, name="INTEGRATION_MAX_POINTS", &
174 : description="Maximal number of grid point for adaptive numerical integration.", &
175 : n_var=1, type_of_var=integer_t, &
176 1380 : default_i_val=512)
177 1380 : CALL section_add_keyword(section, keyword)
178 1380 : CALL keyword_release(keyword)
179 :
180 : CALL keyword_create(keyword, __LOCATION__, name="MAX_SCF", &
181 : description="Maximum number of SCF iterations to be performed.", &
182 : n_var=1, type_of_var=integer_t, &
183 1380 : default_i_val=30)
184 1380 : CALL section_add_keyword(section, keyword)
185 1380 : CALL keyword_release(keyword)
186 :
187 : CALL keyword_create(keyword, __LOCATION__, name="NPROC_POINT", &
188 : description="Number of MPI processes to be used per energy point."// &
189 : " Default is to use all processors (0).", &
190 : n_var=1, type_of_var=integer_t, &
191 1380 : default_i_val=0)
192 1380 : CALL section_add_keyword(section, keyword)
193 1380 : CALL keyword_release(keyword)
194 :
195 : CALL keyword_create(keyword, __LOCATION__, name="V_SHIFT", &
196 : description="Initial value of the Hartree potential shift", &
197 : n_var=1, type_of_var=real_t, unit_str="hartree", &
198 1380 : default_r_val=0.0_dp)
199 1380 : CALL section_add_keyword(section, keyword)
200 1380 : CALL keyword_release(keyword)
201 :
202 : CALL keyword_create(keyword, __LOCATION__, name="V_SHIFT_OFFSET", &
203 : description="Initial offset to determine the optimal shift in Hartree potential.", &
204 1380 : n_var=1, type_of_var=real_t, default_r_val=0.10_dp)
205 1380 : CALL section_add_keyword(section, keyword)
206 1380 : CALL keyword_release(keyword)
207 :
208 : CALL keyword_create(keyword, __LOCATION__, name="V_SHIFT_MAX_ITERS", &
209 : description="Maximal number of iteration to determine the optimal shift in Hartree potential.", &
210 1380 : n_var=1, type_of_var=integer_t, default_i_val=30)
211 1380 : CALL section_add_keyword(section, keyword)
212 1380 : CALL keyword_release(keyword)
213 :
214 : ! PRINT subsection
215 : CALL section_create(subsection, __LOCATION__, "PRINT", "Printing of information during the NEGF.", &
216 1380 : repeats=.FALSE.)
217 :
218 1380 : CALL create_print_program_run_info_section(print_key)
219 1380 : CALL section_add_subsection(subsection, print_key)
220 1380 : CALL section_release(print_key)
221 :
222 1380 : CALL create_print_dos_section(print_key, "DOS", "the Density of States (DOS) in the scattering region")
223 1380 : CALL section_add_subsection(subsection, print_key)
224 1380 : CALL section_release(print_key)
225 :
226 1380 : CALL create_print_dos_section(print_key, "TRANSMISSION", "the transmission function")
227 1380 : CALL section_add_subsection(subsection, print_key)
228 1380 : CALL section_release(print_key)
229 :
230 : CALL keyword_create(keyword, __LOCATION__, name="ENERGY_UNIT", &
231 : description="Energy unit used for the printed Transmission/DOS energy axis. "// &
232 : "Density of states (DOS) values are converted consistently to the selected energy unit.", &
233 : usage="ENERGY_UNIT HARTREE", type_of_var=enum_t, &
234 : enum_c_vals=s2a("HARTREE", "EV"), &
235 : enum_i_vals=[1, 2], &
236 : enum_desc=s2a("Print energies in Hartree (a.u.).", &
237 : "Print energies in electronvolt (eV)."), &
238 1380 : default_i_val=2)
239 1380 : CALL section_add_keyword(subsection, keyword)
240 1380 : CALL keyword_release(keyword)
241 :
242 : ! RESTART subsection
243 : CALL cp_print_key_section_create(print_key, __LOCATION__, "RESTART", &
244 : description="Controls the dumping of the restart files during NEGF SCF."// &
245 : " By default keeps a short history of three restarts.", &
246 : print_level=low_print_level, common_iter_levels=3, &
247 : each_iter_names=s2a("NEGF_SCF"), each_iter_values=[1], &
248 1380 : add_last=add_last_numeric, filename="RESTART")
249 : CALL keyword_create(keyword, __LOCATION__, name="BACKUP_COPIES", &
250 : description="Specifies the maximum number of backup copies.", &
251 : usage="BACKUP_COPIES {int}", &
252 1380 : default_i_val=3)
253 1380 : CALL section_add_keyword(print_key, keyword)
254 1380 : CALL keyword_release(keyword)
255 1380 : CALL section_add_subsection(subsection, print_key)
256 1380 : CALL section_release(print_key)
257 :
258 1380 : CALL section_add_subsection(section, subsection)
259 1380 : CALL section_release(subsection)
260 :
261 : ! SCF subsection
262 : CALL section_create(subsection, __LOCATION__, "SCF", "Additional parameters for an NEGF SCF run.", &
263 1380 : repeats=.FALSE.)
264 :
265 : CALL keyword_create(keyword, __LOCATION__, name="UPDATE_HS", &
266 : description="Change the atomic Hamiltonian during NEGF self-consistent cycle."// &
267 : " If .FALSE., only the density matrix is updated.", &
268 1380 : default_l_val=.TRUE., lone_keyword_l_val=.TRUE.)
269 1380 : CALL section_add_keyword(subsection, keyword)
270 1380 : CALL keyword_release(keyword)
271 :
272 : CALL keyword_create(keyword, __LOCATION__, name="RESTART_SCF", &
273 : description="Restart SCF from files saved as defined in NEGF%PRINT%RESTART", &
274 1380 : default_l_val=.TRUE., lone_keyword_l_val=.TRUE.)
275 1380 : CALL section_add_keyword(subsection, keyword)
276 1380 : CALL keyword_release(keyword)
277 :
278 1380 : CALL section_add_subsection(section, subsection)
279 1380 : CALL section_release(subsection)
280 :
281 1380 : END SUBROUTINE create_negf_section
282 :
283 : ! **************************************************************************************************
284 : !> \brief Create NEGF%CONTACT input section.
285 : !> \param section input section
286 : !> \par History
287 : !> * 09.2017 split from create_negf_section() [Sergey Chulkov]
288 : ! **************************************************************************************************
289 1380 : SUBROUTINE create_contact_section(section)
290 : TYPE(section_type), POINTER :: section
291 :
292 : TYPE(keyword_type), POINTER :: keyword
293 : TYPE(section_type), POINTER :: print_key, subsection, subsection2
294 :
295 1380 : CPASSERT(.NOT. ASSOCIATED(section))
296 :
297 : CALL section_create(section, __LOCATION__, name="CONTACT", &
298 : description="Section defining the contact region of NEGF setup.", &
299 1380 : n_keywords=5, n_subsections=3, repeats=.TRUE.)
300 :
301 1380 : NULLIFY (keyword, print_key, subsection, subsection2)
302 :
303 : CALL create_atomlist_section(subsection, "BULK_REGION", &
304 1380 : "the bulk contact adjacent to the screening region.", .FALSE.)
305 1380 : CALL section_add_subsection(section, subsection)
306 : CALL create_atomlist_section(subsection2, "CELL", &
307 : "a single bulk contact unit cell. Bulk Hamiltonian will be contstructed "// &
308 : "using two such unit cells instead of performing k-point bulk calculation. "// &
309 1380 : "FORCE_EVAL_SECTION must be 0.", .TRUE.)
310 1380 : CALL section_add_subsection(subsection, subsection2)
311 1380 : CALL section_release(subsection2)
312 1380 : CALL section_release(subsection)
313 :
314 : CALL create_atomlist_section(subsection, "SCREENING_REGION", &
315 1380 : "the given contact adjacent to the scattering region.", .FALSE.)
316 1380 : CALL section_add_subsection(section, subsection)
317 1380 : CALL section_release(subsection)
318 :
319 : CALL keyword_create(keyword, __LOCATION__, name="FORCE_EVAL_SECTION", &
320 : description=" Index of the FORCE_EVAL section which will be used for bulk calculation.", &
321 1380 : n_var=1, type_of_var=integer_t, default_i_val=0)
322 1380 : CALL section_add_keyword(section, keyword)
323 1380 : CALL keyword_release(keyword)
324 :
325 : CALL keyword_create(keyword, __LOCATION__, name="ELECTRIC_POTENTIAL", &
326 : description="External electrostatic potential applied to the given contact.", &
327 : n_var=1, type_of_var=real_t, unit_str="hartree", &
328 1380 : default_r_val=0.0_dp)
329 1380 : CALL section_add_keyword(section, keyword)
330 1380 : CALL keyword_release(keyword)
331 :
332 : CALL keyword_create(keyword, __LOCATION__, name="FERMI_LEVEL", &
333 : description="Contact Fermi level at the given temperature."// &
334 : " If this keyword is not given explicitly, the Fermi level"// &
335 : " will be automatically computed prior the actual NEGF calculation.", &
336 : n_var=1, type_of_var=real_t, unit_str="hartree", &
337 1380 : default_r_val=0.0_dp)
338 1380 : CALL section_add_keyword(section, keyword)
339 1380 : CALL keyword_release(keyword)
340 :
341 : CALL keyword_create(keyword, __LOCATION__, name="REFINE_FERMI_LEVEL", &
342 : description="Compute the Fermi level using the value from the FERMI_LEVEL keyword"// &
343 : " as a starting point. By default the Fermi level is computed only"// &
344 : " when the keyword FERMI_LEVEL is not given explicitly.", &
345 1380 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
346 1380 : CALL section_add_keyword(section, keyword)
347 1380 : CALL keyword_release(keyword)
348 :
349 : CALL keyword_create(keyword, __LOCATION__, name="FERMI_LEVEL_SHIFTED", &
350 : description="Used to shift the zero-energy level of an electrode to the common zero-energy level."// &
351 : " If this keyword is specified, the Fermi level,"// &
352 : " calculated by standard DFT or NEGF (using the REFINE_FERMI_LEVEL keyword),"// &
353 : " or previously specified using the FERMI_LEVEL keyword,"// &
354 : " is changed to this value. All diagonal elements of the Hamiltonian are shifted accordingly.", &
355 : n_var=1, type_of_var=real_t, unit_str="hartree", &
356 1380 : default_r_val=0.0_dp)
357 1380 : CALL section_add_keyword(section, keyword)
358 1380 : CALL keyword_release(keyword)
359 :
360 : CALL keyword_create(keyword, __LOCATION__, name="TEMPERATURE", &
361 : description="Electronic temperature.", &
362 : n_var=1, type_of_var=real_t, unit_str="K", &
363 1380 : default_r_val=300.0_dp/kelvin)
364 1380 : CALL section_add_keyword(section, keyword)
365 1380 : CALL keyword_release(keyword)
366 :
367 : ! PRINT subsection
368 : CALL section_create(subsection, __LOCATION__, "PRINT", "Print properties for the given contact.", &
369 1380 : repeats=.FALSE.)
370 :
371 1380 : CALL create_print_dos_section(print_key, "DOS", "the Density of States (DOS)")
372 1380 : CALL section_add_subsection(subsection, print_key)
373 1380 : CALL section_release(print_key)
374 :
375 1380 : CALL section_add_subsection(section, subsection)
376 1380 : CALL section_release(subsection)
377 :
378 : ! RESTART subsection
379 : CALL section_create(subsection, __LOCATION__, "RESTART", &
380 1380 : "Controls reading and writing of the restart files for the specified contact.", repeats=.FALSE.)
381 :
382 : CALL keyword_create(keyword, __LOCATION__, name="FILENAME", &
383 : description=' Controls part of the filename for output. '// &
384 : ' Use filename to obtain projectname-filename. '// &
385 : ' Use ./filename to get filename.'// &
386 : ' A middle name (contact number, type of matrix, spin if 2 spins) and extension '// &
387 : ' are always added to the filename.', &
388 : usage="FILENAME ./filename ", &
389 1380 : default_lc_val="")
390 1380 : CALL section_add_keyword(subsection, keyword)
391 1380 : CALL keyword_release(keyword)
392 :
393 : CALL keyword_create(keyword, __LOCATION__, name="READ_WRITE_HS", &
394 : description="Requests reading of the electrode Hamiltonian and overlap matrices from a file."// &
395 : " If at least one of these files doesn't exist, all Hamiltonian and overlap matrices"// &
396 : " are calculated and saved. If no name is specified by FILENAME, the default file names are"// &
397 : " projectname-Nn-H00, projectname-Nn-H01, projectname-Nn-S00, projectname-Nn-S01"// &
398 : " for restricted calculations with identical spin population, or"// &
399 : " projectname-Nn-H00-Ss, projectname-Nn-H01-Ss, projectname-Nn-S00-Ss, projectname-Nn-S01-Ss"// &
400 : " for unrestricted calculations with two spin components,"// &
401 : " where n is the number of the contact and s is the spin index."// &
402 : " Otherwise, projectname is modified. Note that the code does not distinguish"// &
403 : " between the files created by a separate electrode or the entire system.", &
404 1380 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
405 1380 : CALL section_add_keyword(subsection, keyword)
406 1380 : CALL keyword_release(keyword)
407 :
408 1380 : CALL section_add_subsection(section, subsection)
409 1380 : CALL section_release(subsection)
410 :
411 1380 : END SUBROUTINE create_contact_section
412 :
413 : ! **************************************************************************************************
414 : !> \brief Create a scattering region section.
415 : !> \param section NEGF section
416 : !> \par History
417 : !> * 02.2026 created [Dmitry Ryndyk]
418 : ! **************************************************************************************************
419 1380 : SUBROUTINE create_scattering_region_section(section)
420 : TYPE(section_type), POINTER :: section
421 :
422 : TYPE(keyword_type), POINTER :: keyword
423 : TYPE(section_type), POINTER :: subsection
424 :
425 1380 : CPASSERT(.NOT. ASSOCIATED(section))
426 :
427 : CALL section_create(section, __LOCATION__, name="SCATTERING_REGION", &
428 : description="Section defining the scattering region of NEGF setup.", &
429 1380 : n_keywords=2, n_subsections=1, repeats=.FALSE.)
430 :
431 1380 : NULLIFY (keyword, subsection)
432 :
433 : CALL keyword_create(keyword, __LOCATION__, name="LIST", &
434 : description="Specifies a list of atoms.", &
435 : usage="LIST {integer} {integer} .. {integer}", repeats=.TRUE., &
436 1380 : n_var=-1, type_of_var=integer_t)
437 1380 : CALL section_add_keyword(section, keyword)
438 1380 : CALL keyword_release(keyword)
439 :
440 : CALL keyword_create(keyword, __LOCATION__, name="MOLNAME", &
441 : description="Specifies a list of named molecular fragments.", &
442 : usage="MOLNAME WAT MEOH", repeats=.TRUE., &
443 1380 : n_var=-1, type_of_var=char_t)
444 1380 : CALL section_add_keyword(section, keyword)
445 1380 : CALL keyword_release(keyword)
446 :
447 : ! RESTART subsection
448 : CALL section_create(subsection, __LOCATION__, "RESTART", &
449 : "Controls reading and writing of the initial restart files for the scattering region,"// &
450 1380 : " including the coupling to the electrodes.", repeats=.FALSE.)
451 : CALL keyword_create(keyword, __LOCATION__, name="FILENAME", &
452 : description=' Controls part of the filename. '// &
453 : ' Use filename to obtain projectname-filename. '// &
454 : ' Use ./filename to get filename.'// &
455 : ' A middle name (type of matrix, contact number for coupling matrices, spin if 2 spins)'// &
456 : ' and extension are always added to the filename.', &
457 : usage="FILENAME ./filename ", &
458 1380 : default_lc_val="")
459 1380 : CALL section_add_keyword(subsection, keyword)
460 1380 : CALL keyword_release(keyword)
461 : CALL keyword_create(keyword, __LOCATION__, name="READ_WRITE_HS", &
462 : description="Requests reading of the Hamiltonian and overlap matrices from a file."// &
463 : " For the scattering region, including the coupling to the electrodes."// &
464 : " If at least one of these files doesn't exist, all Hamiltonian and overlap matrices"// &
465 : " are calculated and saved. If no name is specified by FILENAME, the default file names are"// &
466 : " projectname-H, projectname-H-Nn, projectname-S, projectname-S-Nn"// &
467 : " for restricted calculations with identical spin population, or"// &
468 : " projectname-H-Ss, projectname-H-Nn-Ss, projectname-S-Ss, projectname-S-Nn-Ss"// &
469 : " for unrestricted calculations with two spin components,"// &
470 : " where n is the number of the contact and s is the spin index."// &
471 : " Otherwise, projectname is modified.", &
472 1380 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
473 1380 : CALL section_add_keyword(subsection, keyword)
474 1380 : CALL keyword_release(keyword)
475 1380 : CALL section_add_subsection(section, subsection)
476 1380 : CALL section_release(subsection)
477 :
478 1380 : END SUBROUTINE create_scattering_region_section
479 :
480 : ! **************************************************************************************************
481 : !> \brief Create an atomic list section.
482 : !> \param section NEGF section
483 : !> \param name name of the new section
484 : !> \param description section description
485 : !> \param repeats whether the section can be repeated
486 : !> \par History
487 : !> * 02.2017 created [Sergey Chulkov]
488 : ! **************************************************************************************************
489 4140 : SUBROUTINE create_atomlist_section(section, name, description, repeats)
490 : TYPE(section_type), POINTER :: section
491 : CHARACTER(len=*), INTENT(in) :: name, description
492 : LOGICAL, INTENT(in) :: repeats
493 :
494 : TYPE(keyword_type), POINTER :: keyword
495 :
496 0 : CPASSERT(.NOT. ASSOCIATED(section))
497 :
498 : CALL section_create(section, __LOCATION__, name=TRIM(ADJUSTL(name)), &
499 : description="Atoms belonging to "//TRIM(ADJUSTL(description)), &
500 4140 : n_keywords=2, n_subsections=0, repeats=repeats)
501 :
502 4140 : NULLIFY (keyword)
503 :
504 : CALL keyword_create(keyword, __LOCATION__, name="LIST", &
505 : description="Specifies a list of atoms.", &
506 : usage="LIST {integer} {integer} .. {integer}", repeats=.TRUE., &
507 4140 : n_var=-1, type_of_var=integer_t)
508 4140 : CALL section_add_keyword(section, keyword)
509 4140 : CALL keyword_release(keyword)
510 :
511 : CALL keyword_create(keyword, __LOCATION__, name="MOLNAME", &
512 : description="Specifies a list of named molecular fragments.", &
513 : usage="MOLNAME WAT MEOH", repeats=.TRUE., &
514 4140 : n_var=-1, type_of_var=char_t)
515 4140 : CALL section_add_keyword(section, keyword)
516 4140 : CALL keyword_release(keyword)
517 4140 : END SUBROUTINE create_atomlist_section
518 :
519 : ! **************************************************************************************************
520 : !> \brief Create the PROGRAM_RUN_INFO print section.
521 : !> \param section section to create
522 : !> \par History
523 : !> * 11.2020 created [Dmitry Ryndyk]
524 : ! **************************************************************************************************
525 1380 : SUBROUTINE create_print_program_run_info_section(section)
526 :
527 : TYPE(section_type), POINTER :: section
528 :
529 : TYPE(keyword_type), POINTER :: keyword
530 :
531 : CALL cp_print_key_section_create(section, __LOCATION__, "PROGRAM_RUN_INFO", &
532 : description="Controls the printing of basic information during the NEGF.", &
533 1380 : print_level=low_print_level, filename="__STD_OUT__")
534 1380 : NULLIFY (keyword)
535 :
536 : CALL keyword_create(keyword, __LOCATION__, name="_SECTION_PARAMETERS_", &
537 : description="Level starting at which this property is printed", &
538 : usage="_SECTION_PARAMETERS_", &
539 : default_i_val=low_print_level, lone_keyword_i_val=low_print_level, &
540 : enum_c_vals=s2a("on", "off", "silent", "low", "medium", "high", "debug"), &
541 : enum_i_vals=[silent_print_level - 1, debug_print_level + 1, &
542 : silent_print_level, low_print_level, &
543 1380 : medium_print_level, high_print_level, debug_print_level])
544 1380 : CALL section_add_keyword(section, keyword)
545 1380 : CALL keyword_release(keyword)
546 :
547 : CALL keyword_create(keyword, __LOCATION__, name="PRINT_LEVEL", &
548 : variants=["IOLEVEL"], &
549 : description="Determines the verbose level for this section "// &
550 : "additionally to GLOBAL%PRINT_LEVEL and SECTION_PARAMETERS, "// &
551 : "which switch on printing.", &
552 : usage="PRINT_LEVEL HIGH", &
553 : default_i_val=low_print_level, enum_c_vals= &
554 : s2a("SILENT", "LOW", "MEDIUM", "HIGH", "DEBUG"), &
555 : enum_desc=s2a("No output", &
556 : "Little output", "Quite some output", "Lots of output", &
557 : "Everything is written out, useful for debugging purposes only"), &
558 : enum_i_vals=[silent_print_level, low_print_level, medium_print_level, &
559 2760 : high_print_level, debug_print_level])
560 1380 : CALL section_add_keyword(section, keyword)
561 1380 : CALL keyword_release(keyword)
562 :
563 1380 : END SUBROUTINE create_print_program_run_info_section
564 :
565 : ! **************************************************************************************************
566 : !> \brief Create the DOS/TRANSMISSION print section.
567 : !> \param section section to create
568 : !> \param name name of the new section
569 : !> \param description section description
570 : !> \par History
571 : !> * 11.2017 created [Sergey Chulkov]
572 : ! **************************************************************************************************
573 4140 : SUBROUTINE create_print_dos_section(section, name, description)
574 : TYPE(section_type), POINTER :: section
575 : CHARACTER(len=*), INTENT(in) :: name, description
576 :
577 : TYPE(keyword_type), POINTER :: keyword
578 :
579 : CALL cp_print_key_section_create(section, __LOCATION__, TRIM(ADJUSTL(name)), &
580 : description="Controls the printing of "//TRIM(ADJUSTL(description))//".", &
581 4140 : print_level=high_print_level, filename="__STD_OUT__")
582 4140 : NULLIFY (keyword)
583 :
584 : CALL keyword_create(keyword, __LOCATION__, name="FROM_ENERGY", &
585 : description="Energy point to start with.", &
586 : n_var=1, type_of_var=real_t, unit_str="hartree", &
587 4140 : default_r_val=-1.0_dp)
588 4140 : CALL section_add_keyword(section, keyword)
589 4140 : CALL keyword_release(keyword)
590 :
591 : CALL keyword_create(keyword, __LOCATION__, name="TILL_ENERGY", &
592 : description="Energy point to end with.", &
593 : n_var=1, type_of_var=real_t, unit_str="hartree", &
594 4140 : default_r_val=1.0_dp)
595 4140 : CALL section_add_keyword(section, keyword)
596 4140 : CALL keyword_release(keyword)
597 :
598 : CALL keyword_create(keyword, __LOCATION__, name="N_GRIDPOINTS", &
599 : description="Number of points to compute.", &
600 4140 : n_var=1, type_of_var=integer_t, default_i_val=201)
601 4140 : CALL section_add_keyword(section, keyword)
602 4140 : CALL keyword_release(keyword)
603 4140 : END SUBROUTINE create_print_dos_section
604 : END MODULE input_cp2k_negf
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