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input_cp2k_transport.F
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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 input section for NEGF based quantum transport calculations
10!> (integration with the quantum transport code OMEN)
11!>
12!> \par History
13!> 07.2013 created [Hossein Bani-Hashemian]
14!> \author Hossein Bani-Hashemian
15! **************************************************************************************************
16MODULE input_cp2k_transport
17 USE bibliography, ONLY: bruck2014
18 USE cp_output_handling, ONLY: cp_print_key_section_create,&
19 high_print_level
20 USE cp_units, ONLY: cp_unit_to_cp2k
21 USE input_constants, ONLY: &
22 injmethod_beyn, injmethod_evp, injsign_negative, injsign_positive, linsolver_banded, &
23 linsolver_full, linsolver_mumps, linsolver_pardiso, linsolver_splitsolve, &
24 linsolver_superlu, linsolver_umfpack, matrixinv_full, matrixinv_pardiso, matrixinv_pexsi, &
25 matrixinv_rgf, neutlead_bs, neutlead_dos, rho_negf, rho_qtbm, rlaxisint_gausschebyshev, &
26 rlaxisint_readfromfile, rlaxisint_trapezoidal, transport_localscf, transport_negf, &
27 transport_transmission
28 USE input_keyword_types, ONLY: keyword_create,&
29 keyword_release,&
30 keyword_type
31 USE input_section_types, ONLY: section_add_keyword,&
32 section_add_subsection,&
33 section_create,&
34 section_release,&
35 section_type
36 USE input_val_types, ONLY: integer_t
37 USE kinds, ONLY: dp
38 USE string_utilities, ONLY: s2a
39#include "./base/base_uses.f90"
40
41 IMPLICIT NONE
42 PRIVATE
43
44 CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'input_cp2k_transport'
45
46 PUBLIC :: create_transport_section
47
48CONTAINS
49
50! **************************************************************************************************
51!> \brief creates the TRANSPORT section
52!> \param[inout] section the section to be created
53! **************************************************************************************************
54 SUBROUTINE create_transport_section(section)
55 TYPE(section_type), POINTER :: section
56
57 TYPE(keyword_type), POINTER :: keyword
58 TYPE(section_type), POINTER :: subsection
59
60 cpassert(.NOT. ASSOCIATED(section))
61 CALL section_create(section, __location__, name="TRANSPORT", &
62 description="Specifies the parameters for transport, sets parameters for the OMEN code, "// &
63 "see also <https://nano-tcad.ee.ethz.ch>.", &
64 citations=(/bruck2014/), &
65 n_keywords=29, n_subsections=4, repeats=.false.)
66
67 NULLIFY (keyword)
68
69 CALL keyword_create( &
70 keyword, __location__, name="TRANSPORT_METHOD", &
71 description="Preferred method for transport calculations.", &
72 usage="TRANSPORT_METHOD <method>", &
73 default_i_val=transport_negf, &
74 enum_c_vals=s2a("TRANSPORT", "LOCAL_SCF", "TRANSMISSION"), &
75 enum_desc=s2a("self-consistent CP2K and OMEN transport calculations", &
76 "CP2K valence Hamiltonian + OMEN self-consistent calculations on conduction electrons", &
77 "self-consistent transmission calculations without applied bias voltage"), &
78 enum_i_vals=(/transport_negf, transport_localscf, transport_transmission/))
79 CALL section_add_keyword(section, keyword)
80 CALL keyword_release(keyword)
81
82 CALL keyword_create( &
83 keyword, __location__, name="QT_FORMALISM", &
84 description="Preferred quantum transport formalism to compute the current and density.", &
85 usage="QT_FORMALISM <method>", &
86 default_i_val=rho_qtbm, &
87 enum_c_vals=s2a("NEGF", "QTBM"), &
88 enum_desc=s2a("The non-equilibrium Green's function formalism.", &
89 "The quantum transmitting boundary method / wave-function formalism."), &
90 enum_i_vals=(/rho_negf, rho_qtbm/))
91 CALL section_add_keyword(section, keyword)
92 CALL keyword_release(keyword)
93
94 CALL keyword_create(keyword, __location__, name="NUM_POLE", &
95 description="The number of terms in the PEXSI's pole expansion method.", &
96 usage="NUM_POLE <integer>", default_i_val=64)
97 CALL section_add_keyword(section, keyword)
98 CALL keyword_release(keyword)
99
100 CALL keyword_create(keyword, __location__, name="N_KPOINTS", &
101 description="The number of k points for determination of the singularities.", &
102 usage="N_KPOINTS <integer>", default_i_val=64)
103 CALL section_add_keyword(section, keyword)
104 CALL keyword_release(keyword)
105
106 CALL keyword_create(keyword, __location__, name="NUM_INTERVAL", &
107 description="Max number of energy points per small interval.", &
108 usage="NUM_INTERVAL <integer>", default_i_val=10)
109 CALL section_add_keyword(section, keyword)
110 CALL keyword_release(keyword)
111
112 CALL keyword_create(keyword, __location__, name="TASKS_PER_ENERGY_POINT", &
113 description="Number of tasks per energy point. The value should be a divisor of the total "// &
114 "number of MPI ranks.", &
115 usage="TASKS_PER_ENERGY_POINT <integer>", default_i_val=1)
116 CALL section_add_keyword(section, keyword)
117 CALL keyword_release(keyword)
118
119 CALL keyword_create(keyword, __location__, name="TASKS_PER_POLE", &
120 description="Number of tasks per pole in the pole expansion method. The value should be a "// &
121 "divisor of the total number of MPI ranks.", &
122 usage="TASKS_PER_POLE <integer>", default_i_val=1)
123 CALL section_add_keyword(section, keyword)
124 CALL keyword_release(keyword)
125
126 CALL keyword_create(keyword, __location__, name="GPUS_PER_POINT", &
127 description="Number of GPUs per energy point for SplitSolve. Needs to be a power of two", &
128 usage="GPUS_PER_POINT <integer>", default_i_val=2)
129 CALL section_add_keyword(section, keyword)
130 CALL keyword_release(keyword)
131
132 CALL keyword_create(keyword, __location__, name="COLZERO_THRESHOLD", &
133 description="The smallest number that is not zero in the full diagonalization part.", &
134 usage="COLZERO_THRESHOLD <real>", default_r_val=1.0e-12_dp)
135 CALL section_add_keyword(section, keyword)
136 CALL keyword_release(keyword)
137
138 CALL keyword_create(keyword, __location__, name="EPS_LIMIT", &
139 description="The smallest eigenvalue that is kept.", &
140 usage="EPS_LIMIT <real>", default_r_val=1.0e-4_dp)
141 CALL section_add_keyword(section, keyword)
142 CALL keyword_release(keyword)
143
144 CALL keyword_create(keyword, __location__, name="EPS_LIMIT_CC", &
145 description="The smallest eigenvalue that is kept on the complex contour.", &
146 usage="EPS_LIMIT_CC <real>", default_r_val=1.0e-6_dp)
147 CALL section_add_keyword(section, keyword)
148 CALL keyword_release(keyword)
149
150 CALL keyword_create(keyword, __location__, name="EPS_DECAY", &
151 description="The smallest imaginary part that a decaying eigenvalue may have not to be "// &
152 "considered as propagating.", &
153 usage="EPS_DECAY <real>", default_r_val=1.0e-4_dp)
154 CALL section_add_keyword(section, keyword)
155 CALL keyword_release(keyword)
156
157 CALL keyword_create(keyword, __location__, name="EPS_SINGULARITY_CURVATURES", &
158 description="Filter for degenerate bands in the bandstructure.", &
159 usage="EPS_SINGULARITY_CURVATURES <real>", default_r_val=1.0e-12_dp)
160 CALL section_add_keyword(section, keyword)
161 CALL keyword_release(keyword)
162
163 CALL keyword_create(keyword, __location__, name="EPS_MU", &
164 description="Accuracy to which the Fermi level should be determined.", &
165 usage="EPS_MU <real>", default_r_val=1.0e-6_dp)
166 CALL section_add_keyword(section, keyword)
167 CALL keyword_release(keyword)
168
169 CALL keyword_create(keyword, __location__, name="EPS_EIGVAL_DEGEN", &
170 description="Filter for degenerate bands in the injection vector.", &
171 usage="EPS_EIGVAL_DEGEN <real>", default_r_val=1.0e-6_dp)
172 CALL section_add_keyword(section, keyword)
173 CALL keyword_release(keyword)
174
175 CALL keyword_create(keyword, __location__, name="EPS_FERMI", &
176 description="Cutoff for the tail of the Fermi function.", &
177 usage="EPS_FERMI <real>", default_r_val=0.0_dp)
178 CALL section_add_keyword(section, keyword)
179 CALL keyword_release(keyword)
180
181 CALL keyword_create(keyword, __location__, name="ENERGY_INTERVAL", &
182 description="Distance between energy points in eV.", &
183 usage="ENERGY_INTERVAL <real>", default_r_val=1.0e-3_dp)
184 CALL section_add_keyword(section, keyword)
185 CALL keyword_release(keyword)
186
187 CALL keyword_create(keyword, __location__, name="MIN_INTERVAL", &
188 description="Smallest enery distance in energy vector.", &
189 usage="MIN_INTERVAL <real>", default_r_val=1.0e-4_dp)
190 CALL section_add_keyword(section, keyword)
191 CALL keyword_release(keyword)
192
193 CALL keyword_create(keyword, __location__, name="TEMPERATURE", &
194 description="Temperature.", &
195 usage="TEMPERATURE [K] 300.0", &
196 default_r_val=cp_unit_to_cp2k(value=300.0_dp, unit_str="K"), &
197 unit_str="K")
198 CALL section_add_keyword(section, keyword)
199 CALL keyword_release(keyword)
200
201 CALL keyword_create(keyword, __location__, name="CSR_SCREENING", &
202 description="Whether distance screening should be applied to improve sparsity of CSR matrices.", &
203 default_l_val=.true., lone_keyword_l_val=.true.)
204 CALL section_add_keyword(section, keyword)
205 CALL keyword_release(keyword)
206
207 CALL keyword_create( &
208 keyword, __location__, name="LINEAR_SOLVER", &
209 description="Preferred solver for solving the linear system of equations.", &
210 usage="LINEAR_SOLVER <solver>", &
211 default_i_val=linsolver_full, &
212 enum_c_vals=s2a("SplitSolve", "SuperLU", "MUMPS", "Full", "Banded", "PARDISO", "UMFPACK"), &
213 enum_i_vals=(/linsolver_splitsolve, linsolver_superlu, linsolver_mumps, linsolver_full, linsolver_banded, &
214 linsolver_pardiso, linsolver_umfpack/))
215 CALL section_add_keyword(section, keyword)
216 CALL keyword_release(keyword)
217
218 CALL keyword_create( &
219 keyword, __location__, name="MATRIX_INVERSION_METHOD", &
220 description="Preferred matrix inversion method.", &
221 usage="MATRIX_INVERSION_METHOD <solver>", &
222 default_i_val=matrixinv_full, &
223 enum_c_vals=s2a("Full", "PEXSI", "PARDISO", "RGF"), &
224 enum_i_vals=(/matrixinv_full, matrixinv_pexsi, matrixinv_pardiso, matrixinv_rgf/))
225 CALL section_add_keyword(section, keyword)
226 CALL keyword_release(keyword)
227
228 CALL keyword_create(keyword, __location__, name="INJECTION_METHOD", &
229 description="Method to solve the eigenvalue problem for the open boundary conditions.", &
230 usage="INJECTION_METHOD <method>", &
231 default_i_val=injmethod_beyn, &
232 enum_c_vals=s2a("EVP", "BEYN"), &
233 enum_desc=s2a("Full eigenvalue solver.", &
234 "Beyn eigenvalue solver."), &
235 enum_i_vals=(/injmethod_evp, injmethod_beyn/))
236 CALL section_add_keyword(section, keyword)
237 CALL keyword_release(keyword)
238
239 CALL keyword_create( &
240 keyword, __location__, name="CUTOUT", &
241 description="The number of atoms at the beginning and the end of the structure where the density should "// &
242 "not be changed.", &
243 usage="CUTOUT <integer> <integer>", &
244 n_var=2, default_i_vals=(/0, 0/))
245 CALL section_add_keyword(section, keyword)
246 CALL keyword_release(keyword)
247
248 CALL keyword_create(keyword, __location__, name="REAL_AXIS_INTEGRATION_METHOD", &
249 description="Integration method for the real axis.", &
250 usage="REAL_AXIS_INTEGRATION_METHOD <method>", &
251 default_i_val=rlaxisint_gausschebyshev, &
252 enum_c_vals=s2a("Gauss_Chebyshev", "Trapezoidal_rule", "Read"), &
253 enum_desc=s2a("Gauss-Chebyshev integration between singularity points.", &
254 "Trapezoidal rule on the total range.", &
255 "Read integration points from a file (named E.dat)."), &
256 enum_i_vals=(/rlaxisint_gausschebyshev, rlaxisint_trapezoidal, rlaxisint_readfromfile/))
257 CALL section_add_keyword(section, keyword)
258 CALL keyword_release(keyword)
259
260 CALL keyword_create(keyword, __location__, name="N_POINTS_INV", &
261 description="Number of integration points for the sigma solver on the complex contour.", &
262 usage="N_POINTS_INV <integer>", default_i_val=64)
263 CALL section_add_keyword(section, keyword)
264 CALL keyword_release(keyword)
265
266 CALL keyword_create(keyword, __location__, name="OBC_EQUILIBRIUM", &
267 description="Compute the equilibrium density with open boundary conditions.", &
268 default_l_val=.false., lone_keyword_l_val=.true.)
269 CALL section_add_keyword(section, keyword)
270 CALL keyword_release(keyword)
271
272 CALL keyword_create(keyword, __location__, name="CONTACT_FILLING", &
273 description="Determination of the contact Fermi levels. Note that this keyword "// &
274 "only works when the TRANSPORT_METHOD is specified as TRANSPORT.", &
275 default_i_val=neutlead_bs, &
276 enum_c_vals=s2a("BAND_STRUCTURE", "DOS"), &
277 enum_desc=s2a("Determine the Fermi levels from the band structure.", &
278 "Determine the Fermi levels from the density of states."), &
279 enum_i_vals=(/neutlead_bs, neutlead_dos/))
280 CALL section_add_keyword(section, keyword)
281 CALL keyword_release(keyword)
282
283 CALL keyword_create(keyword, __location__, name="DENSITY_MIXING", &
284 description="Mixing parameter for a density mixing in OMEN.", &
285 usage="DENSITY_MIXING <real>", default_r_val=1.0_dp)
286 CALL section_add_keyword(section, keyword)
287 CALL keyword_release(keyword)
288
289 NULLIFY (subsection)
290
291 CALL create_contact_section(subsection)
292 CALL section_add_subsection(section, subsection)
293 CALL section_release(subsection)
294
295 CALL create_beyn_section(subsection)
296 CALL section_add_subsection(section, subsection)
297 CALL section_release(subsection)
298
299 CALL create_pexsi_section(subsection)
300 CALL section_add_subsection(section, subsection)
301 CALL section_release(subsection)
302
303 CALL create_transport_print_section(subsection)
304 CALL section_add_subsection(section, subsection)
305 CALL section_release(subsection)
306
307 END SUBROUTINE create_transport_section
308
309! **************************************************************************************************
310!> \brief Creates the section for creating contacts.
311!> \param[inout] section the section to be created
312! **************************************************************************************************
313 SUBROUTINE create_contact_section(section)
314 TYPE(section_type), POINTER :: section
315
316 TYPE(keyword_type), POINTER :: keyword
317
318 cpassert(.NOT. ASSOCIATED(section))
319 CALL section_create(section, __location__, name="CONTACT", &
320 description="Parameters for defining device contacts.", &
321 n_keywords=5, n_subsections=0, repeats=.true.)
322
323 NULLIFY (keyword)
324
325 CALL keyword_create(keyword, __location__, name="BANDWIDTH", &
326 description="The number of neighboring unit cells that one unit cell interacts with.", &
327 usage="BANDWIDTH <integer>", default_i_val=0)
328 CALL section_add_keyword(section, keyword)
329 CALL keyword_release(keyword)
330
331 CALL keyword_create(keyword, __location__, name="START", &
332 description="Index of the first atom in the contact unit cell. Set to 0 to define the contact "// &
333 "unit cell as the first/last N_ATOMS of the structure (after cutout)", &
334 usage="START <integer>", default_i_val=0)
335 CALL section_add_keyword(section, keyword)
336 CALL keyword_release(keyword)
337
338 CALL keyword_create(keyword, __location__, name="N_ATOMS", &
339 description="Number of atoms in the contact unit cell.", &
340 usage="N_ATOMS <integer>", default_i_val=0)
341 CALL section_add_keyword(section, keyword)
342 CALL keyword_release(keyword)
343
344 CALL keyword_create(keyword, __location__, name="INJECTION_SIGN", &
345 description="Contact unit cell interacts with unit cells to the right (positive) or "// &
346 "to the left (negative).", &
347 usage="INJECTION_SIGN <integer>", &
348 default_i_val=injsign_positive, &
349 enum_c_vals=s2a("POSITIVE", "NEGATIVE"), &
350 enum_desc=s2a("When the contact unit cell is at the upper left corner of the Hamiltonian.", &
351 "When the contact unit cell is at the lower right corner of the Hamiltonian."), &
352 enum_i_vals=(/injsign_positive, injsign_negative/))
353 CALL section_add_keyword(section, keyword)
354 CALL keyword_release(keyword)
355
356 CALL keyword_create(keyword, __location__, name="INJECTING_CONTACT", &
357 description="whether or not the contact can inject electrons.", &
358 default_l_val=.true., lone_keyword_l_val=.true.)
359 CALL section_add_keyword(section, keyword)
360 CALL keyword_release(keyword)
361
362 END SUBROUTINE create_contact_section
363
364! **************************************************************************************************
365!> \brief Creates the section for the Beyn eigenvalue solver.
366!> \param[inout] section the section to be created
367! **************************************************************************************************
368 SUBROUTINE create_beyn_section(section)
369 TYPE(section_type), POINTER :: section
370
371 TYPE(keyword_type), POINTER :: keyword
372
373 cpassert(.NOT. ASSOCIATED(section))
374 CALL section_create(section, __location__, name="BEYN", &
375 description="Parameters for the Beyn eigenvalue solver.", &
376 n_keywords=6, n_subsections=0, repeats=.false.)
377
378 NULLIFY (keyword)
379
380 CALL keyword_create(keyword, __location__, name="N_RAND", &
381 description="Number of random vectors as a fraction of the size of the unit cell.", &
382 usage="N_RAND <real>", default_r_val=1.0_dp)
383 CALL section_add_keyword(section, keyword)
384 CALL keyword_release(keyword)
385
386 CALL keyword_create(keyword, __location__, name="N_RAND_CC", &
387 description="Number of random vectors as a fraction of the size of the unit cell "// &
388 "for the complex contour.", &
389 usage="N_RAND_CC <real>", default_r_val=1.0_dp)
390 CALL section_add_keyword(section, keyword)
391 CALL keyword_release(keyword)
392
393 CALL keyword_create(keyword, __location__, name="SVD_CUTOFF", &
394 description="Cutoff for the singular values in the Beyn solver.", &
395 usage="SVD_CUTOFF <real>", default_r_val=1.0_dp)
396 CALL section_add_keyword(section, keyword)
397 CALL keyword_release(keyword)
398
399 CALL keyword_create(keyword, __location__, name="N_POINTS_BEYN", &
400 description="Number of integration points per circle in the Beyn solver.", &
401 usage="N_POINTS_BEYN <integer>", default_i_val=32)
402 CALL section_add_keyword(section, keyword)
403 CALL keyword_release(keyword)
404
405 CALL keyword_create(keyword, __location__, name="ONE_CIRCLE", &
406 description="Set to .TRUE. if only one circle instead of two should be used in the Beyn solver.", &
407 default_l_val=.false., lone_keyword_l_val=.true.)
408 CALL section_add_keyword(section, keyword)
409 CALL keyword_release(keyword)
410
411 CALL keyword_create(keyword, __location__, name="TASKS_PER_INTEGRATION_POINT", &
412 description="Number of tasks per integration point.", &
413 usage="TASKS_PER_INTEGRATION_POINT <integer>", default_i_val=0)
414 CALL section_add_keyword(section, keyword)
415 CALL keyword_release(keyword)
416
417 END SUBROUTINE create_beyn_section
418
419! **************************************************************************************************
420!> \brief Creates the section for the PEXSI solver.
421!> \param[inout] section the section to be created
422! **************************************************************************************************
423 SUBROUTINE create_pexsi_section(section)
424 TYPE(section_type), POINTER :: section
425
426 TYPE(keyword_type), POINTER :: keyword
427
428 cpassert(.NOT. ASSOCIATED(section))
429 CALL section_create(section, __location__, name="PEXSI", &
430 description="Parameters for the PEXSI solver to be used within OMEN.", &
431 n_keywords=4, n_subsections=0, repeats=.false., &
432 deprecation_notice="Support for the PEXSI library is slated for removal.")
433
434 NULLIFY (keyword)
435
436 CALL keyword_create(keyword, __location__, name="ORDERING", &
437 description="Ordering strategy for factorization and selected inversion.", &
438 enum_c_vals=s2a("PARALLEL", "SEQUENTIAL", "MULTIPLE_MINIMUM_DEGREE"), &
439 enum_desc=s2a("Parallel ordering using ParMETIS/PT-SCOTCH (PARMETIS option in SuperLU_DIST)", &
440 "Sequential ordering using METIS (METIS_AT_PLUS_A option in SuperLU_DIST)", &
441 "Multiple minimum degree ordering (MMD_AT_PLUS_A option in SuperLU_DIST)"), &
442 enum_i_vals=(/0, 1, 2/), &
443 usage="ORDERING <integer>", default_i_val=1)
444 CALL section_add_keyword(section, keyword)
445 CALL keyword_release(keyword)
446
447 CALL keyword_create(keyword, __location__, name="ROW_ORDERING", &
448 description="row permutation strategy for factorization and selected inversion.", &
449 enum_c_vals=s2a("NOROWPERM", "LARGEDIAG"), &
450 enum_desc=s2a("No row permutation (NOROWPERM option in SuperLU_DIST)", &
451 "Make diagonal entry larger than off diagonal (LargeDiag option in SuperLU_DIST)"), &
452 enum_i_vals=(/0, 1/), &
453 usage="ROW_ORDERING <integer>", default_i_val=0)
454 CALL section_add_keyword(section, keyword)
455 CALL keyword_release(keyword)
456
457 CALL keyword_create(keyword, __location__, name="VERBOSITY", &
458 description="The level of output information.", &
459 enum_c_vals=s2a("SILENT", "BASIC", "DETAILED"), &
460 enum_i_vals=(/0, 1, 2/), &
461 usage="VERBOSITY <integer>", default_i_val=0)
462 CALL section_add_keyword(section, keyword)
463 CALL keyword_release(keyword)
464
465 CALL keyword_create(keyword, __location__, name="NP_SYMB_FACT", &
466 description="Number of processors for PARMETIS/PT-SCOTCH. Only used if ORDERING is set to PARALLEL. "// &
467 "If 0, the number of processors for PARMETIS/PT-SCOTCH will be set equal to the number of "// &
468 "MPI ranks per pole. Note: if more than one processor is used, a segmentation fault may occur in the "// &
469 "symbolic factorization phase.", &
470 usage="NP_SYMB_FACT <integer>", default_i_val=1)
471 CALL section_add_keyword(section, keyword)
472 CALL keyword_release(keyword)
473
474 END SUBROUTINE create_pexsi_section
475
476!**************************************************************************************************
477!> \brief Creates print section for transport calculations.
478!> \param[inout] section the section to be created
479! **************************************************************************************************
480 SUBROUTINE create_transport_print_section(section)
481 TYPE(section_type), POINTER :: section
482
483 TYPE(keyword_type), POINTER :: keyword
484 TYPE(section_type), POINTER :: print_key
485
486 cpassert(.NOT. ASSOCIATED(section))
487 CALL section_create(section, __location__, name="PRINT", &
488 description="Section of possible print options for transport calculations.", &
489 repeats=.false.)
490
491 NULLIFY (keyword, print_key)
492 CALL cp_print_key_section_create(print_key, __location__, "CURRENT", &
493 description="Controls the printing of current into cube files.", &
494 print_level=high_print_level, filename="current")
495
496 CALL keyword_create(keyword, __location__, name="stride", &
497 description="The stride (X,Y,Z) used to write the cube file "// &
498 "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// &
499 " 1 number valid for all components.", &
500 usage="STRIDE 2 2 2", n_var=-1, default_i_vals=(/2, 2, 2/), type_of_var=integer_t)
501 CALL section_add_keyword(print_key, keyword)
502 CALL keyword_release(keyword)
503 CALL keyword_create(keyword, __location__, name="APPEND", &
504 description="append the cube files when they already exist", &
505 default_l_val=.false., lone_keyword_l_val=.true.)
506 CALL section_add_keyword(print_key, keyword)
507 CALL keyword_release(keyword)
508
509 CALL section_add_subsection(section, print_key)
510 CALL section_release(print_key)
511
512 END SUBROUTINE create_transport_print_section
513
514END MODULE input_cp2k_transport
string_utilities::s2a
Definition string_utilities.F:49
bibliography
collects all references to literature in CP2K as new algorithms / method are included from literature...
Definition bibliography.F:21
bibliography::bruck2014
integer, save, public bruck2014
Definition bibliography.F:36
cp_output_handling
routines to handle the output, The idea is to remove the decision of wheter to output and what to out...
Definition cp_output_handling.F:25
cp_output_handling::high_print_level
integer, parameter, public high_print_level
Definition cp_output_handling.F:73
cp_output_handling::cp_print_key_section_create
subroutine, public cp_print_key_section_create(print_key_section, location, name, description, print_level, each_iter_names, each_iter_values, add_last, filename, common_iter_levels, citations, unit_str)
creates a print_key section
Definition cp_output_handling.F:174
cp_units
unit conversion facility
Definition cp_units.F:30
cp_units::cp_unit_to_cp2k
real(kind=dp) function, public cp_unit_to_cp2k(value, unit_str, defaults, power)
converts to the internal cp2k units to the given unit
Definition cp_units.F:1150
input_constants
collects all constants needed in input so that they can be used without circular dependencies
Definition input_constants.F:17
input_constants::transport_negf
integer, parameter, public transport_negf
Definition input_constants.F:1214
input_constants::injmethod_beyn
integer, parameter, public injmethod_beyn
Definition input_constants.F:1214
input_constants::matrixinv_full
integer, parameter, public matrixinv_full
Definition input_constants.F:1214
input_constants::linsolver_full
integer, parameter, public linsolver_full
Definition input_constants.F:1214
input_constants::linsolver_umfpack
integer, parameter, public linsolver_umfpack
Definition input_constants.F:1214
input_constants::injmethod_evp
integer, parameter, public injmethod_evp
Definition input_constants.F:1214
input_constants::linsolver_superlu
integer, parameter, public linsolver_superlu
Definition input_constants.F:1214
input_constants::neutlead_bs
integer, parameter, public neutlead_bs
Definition input_constants.F:1214
input_constants::matrixinv_rgf
integer, parameter, public matrixinv_rgf
Definition input_constants.F:1214
input_constants::linsolver_mumps
integer, parameter, public linsolver_mumps
Definition input_constants.F:1214
input_constants::rho_qtbm
integer, parameter, public rho_qtbm
Definition input_constants.F:1214
input_constants::transport_localscf
integer, parameter, public transport_localscf
Definition input_constants.F:1214
input_constants::matrixinv_pardiso
integer, parameter, public matrixinv_pardiso
Definition input_constants.F:1214
input_constants::injsign_positive
integer, parameter, public injsign_positive
Definition input_constants.F:1214
input_constants::neutlead_dos
integer, parameter, public neutlead_dos
Definition input_constants.F:1214
input_constants::injsign_negative
integer, parameter, public injsign_negative
Definition input_constants.F:1214
input_constants::rlaxisint_gausschebyshev
integer, parameter, public rlaxisint_gausschebyshev
Definition input_constants.F:1214
input_constants::matrixinv_pexsi
integer, parameter, public matrixinv_pexsi
Definition input_constants.F:1214
input_constants::linsolver_splitsolve
integer, parameter, public linsolver_splitsolve
Definition input_constants.F:1214
input_constants::linsolver_pardiso
integer, parameter, public linsolver_pardiso
Definition input_constants.F:1214
input_constants::rho_negf
integer, parameter, public rho_negf
Definition input_constants.F:1214
input_constants::linsolver_banded
integer, parameter, public linsolver_banded
Definition input_constants.F:1214
input_constants::rlaxisint_readfromfile
integer, parameter, public rlaxisint_readfromfile
Definition input_constants.F:1214
input_constants::transport_transmission
integer, parameter, public transport_transmission
Definition input_constants.F:1214
input_constants::rlaxisint_trapezoidal
integer, parameter, public rlaxisint_trapezoidal
Definition input_constants.F:1214
input_cp2k_transport
input section for NEGF based quantum transport calculations (integration with the quantum transport c...
Definition input_cp2k_transport.F:16
input_cp2k_transport::create_transport_section
subroutine, public create_transport_section(section)
creates the TRANSPORT section
Definition input_cp2k_transport.F:55
input_keyword_types
represents keywords in an input
Definition input_keyword_types.F:14
input_keyword_types::keyword_release
subroutine, public keyword_release(keyword)
releases the given keyword (see doc/ReferenceCounting.html)
Definition input_keyword_types.F:439
input_keyword_types::keyword_create
subroutine, public keyword_create(keyword, location, name, description, usage, type_of_var, n_var, repeats, variants, default_val, default_l_val, default_r_val, default_lc_val, default_c_val, default_i_val, default_l_vals, default_r_vals, default_c_vals, default_i_vals, lone_keyword_val, lone_keyword_l_val, lone_keyword_r_val, lone_keyword_c_val, lone_keyword_i_val, lone_keyword_l_vals, lone_keyword_r_vals, lone_keyword_c_vals, lone_keyword_i_vals, enum_c_vals, enum_i_vals, enum, enum_strict, enum_desc, unit_str, citations, deprecation_notice, removed)
creates a keyword object
Definition input_keyword_types.F:155
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_create
subroutine, public section_create(section, location, name, description, n_keywords, n_subsections, repeats, citations, deprecation_notice)
creates a list of keywords
Definition input_section_types.F:158
input_section_types::section_add_keyword
subroutine, public section_add_keyword(section, keyword)
adds a keyword to the given section
Definition input_section_types.F:511
input_section_types::section_add_subsection
subroutine, public section_add_subsection(section, subsection)
adds a subsection to the given section
Definition input_section_types.F:567
input_section_types::section_release
recursive subroutine, public section_release(section)
releases the given keyword list (see doc/ReferenceCounting.html)
Definition input_section_types.F:238
input_val_types
a wrapper for basic fortran types.
Definition input_val_types.F:14
input_val_types::integer_t
integer, parameter, public integer_t
Definition input_val_types.F:41
kinds
Defines the basic variable types.
Definition kinds.F:23
kinds::dp
integer, parameter, public dp
Definition kinds.F:34
string_utilities
Utilities for string manipulations.
Definition string_utilities.F:16
input_keyword_types::keyword_type
represent a keyword in the input
Definition input_keyword_types.F:88
input_section_types::section_type
represent a section of the input file
Definition input_section_types.F:102