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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 2000-2024 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 ! **************************************************************************************************
16 MODULE 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 
48 CONTAINS
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 
433  NULLIFY (keyword)
434 
435  CALL keyword_create(keyword, __location__, name="ORDERING", &
436  description="Ordering strategy for factorization and selected inversion.", &
437  enum_c_vals=s2a("PARALLEL", "SEQUENTIAL", "MULTIPLE_MINIMUM_DEGREE"), &
438  enum_desc=s2a("Parallel ordering using ParMETIS/PT-SCOTCH (PARMETIS option in SuperLU_DIST)", &
439  "Sequential ordering using METIS (METIS_AT_PLUS_A option in SuperLU_DIST)", &
440  "Multiple minimum degree ordering (MMD_AT_PLUS_A option in SuperLU_DIST)"), &
441  enum_i_vals=(/0, 1, 2/), &
442  usage="ORDERING <integer>", default_i_val=1)
443  CALL section_add_keyword(section, keyword)
444  CALL keyword_release(keyword)
445 
446  CALL keyword_create(keyword, __location__, name="ROW_ORDERING", &
447  description="row permutation strategy for factorization and selected inversion.", &
448  enum_c_vals=s2a("NOROWPERM", "LARGEDIAG"), &
449  enum_desc=s2a("No row permutation (NOROWPERM option in SuperLU_DIST)", &
450  "Make diagonal entry larger than off diagonal (LargeDiag option in SuperLU_DIST)"), &
451  enum_i_vals=(/0, 1/), &
452  usage="ROW_ORDERING <integer>", default_i_val=0)
453  CALL section_add_keyword(section, keyword)
454  CALL keyword_release(keyword)
455 
456  CALL keyword_create(keyword, __location__, name="VERBOSITY", &
457  description="The level of output information.", &
458  enum_c_vals=s2a("SILENT", "BASIC", "DETAILED"), &
459  enum_i_vals=(/0, 1, 2/), &
460  usage="VERBOSITY <integer>", default_i_val=0)
461  CALL section_add_keyword(section, keyword)
462  CALL keyword_release(keyword)
463 
464  CALL keyword_create(keyword, __location__, name="NP_SYMB_FACT", &
465  description="Number of processors for PARMETIS/PT-SCOTCH. Only used if ORDERING is set to PARALLEL. "// &
466  "If 0, the number of processors for PARMETIS/PT-SCOTCH will be set equal to the number of "// &
467  "MPI ranks per pole. Note: if more than one processor is used, a segmentation fault may occur in the "// &
468  "symbolic factorization phase.", &
469  usage="NP_SYMB_FACT <integer>", default_i_val=1)
470  CALL section_add_keyword(section, keyword)
471  CALL keyword_release(keyword)
472 
473  END SUBROUTINE create_pexsi_section
474 
475 !**************************************************************************************************
476 !> \brief Creates print section for transport calculations.
477 !> \param[inout] section the section to be created
478 ! **************************************************************************************************
479  SUBROUTINE create_transport_print_section(section)
480  TYPE(section_type), POINTER :: section
481 
482  TYPE(keyword_type), POINTER :: keyword
483  TYPE(section_type), POINTER :: print_key
484 
485  cpassert(.NOT. ASSOCIATED(section))
486  CALL section_create(section, __location__, name="PRINT", &
487  description="Section of possible print options for transport calculations.", &
488  repeats=.false.)
489 
490  NULLIFY (keyword, print_key)
491  CALL cp_print_key_section_create(print_key, __location__, "CURRENT", &
492  description="Controls the printing of current into cube files.", &
493  print_level=high_print_level, filename="current")
494 
495  CALL keyword_create(keyword, __location__, name="stride", &
496  description="The stride (X,Y,Z) used to write the cube file "// &
497  "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// &
498  " 1 number valid for all components.", &
499  usage="STRIDE 2 2 2", n_var=-1, default_i_vals=(/2, 2, 2/), type_of_var=integer_t)
500  CALL section_add_keyword(print_key, keyword)
501  CALL keyword_release(keyword)
502  CALL keyword_create(keyword, __location__, name="APPEND", &
503  description="append the cube files when they already exist", &
504  default_l_val=.false., lone_keyword_l_val=.true.)
505  CALL section_add_keyword(print_key, keyword)
506  CALL keyword_release(keyword)
507 
508  CALL section_add_subsection(section, print_key)
509  CALL section_release(print_key)
510 
511  END SUBROUTINE create_transport_print_section
512 
513 END MODULE input_cp2k_transport
bibliography
collects all references to literature in CP2K as new algorithms / method are included from literature...
Definition: bibliography.F:28
bibliography::bruck2014
integer, save, public bruck2014
Definition: bibliography.F:43
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:1186
input_constants::injmethod_beyn
integer, parameter, public injmethod_beyn
Definition: input_constants.F:1186
input_constants::matrixinv_full
integer, parameter, public matrixinv_full
Definition: input_constants.F:1186
input_constants::linsolver_full
integer, parameter, public linsolver_full
Definition: input_constants.F:1186
input_constants::linsolver_umfpack
integer, parameter, public linsolver_umfpack
Definition: input_constants.F:1186
input_constants::injmethod_evp
integer, parameter, public injmethod_evp
Definition: input_constants.F:1186
input_constants::linsolver_superlu
integer, parameter, public linsolver_superlu
Definition: input_constants.F:1186
input_constants::neutlead_bs
integer, parameter, public neutlead_bs
Definition: input_constants.F:1186
input_constants::matrixinv_rgf
integer, parameter, public matrixinv_rgf
Definition: input_constants.F:1186
input_constants::linsolver_mumps
integer, parameter, public linsolver_mumps
Definition: input_constants.F:1186
input_constants::rho_qtbm
integer, parameter, public rho_qtbm
Definition: input_constants.F:1186
input_constants::transport_localscf
integer, parameter, public transport_localscf
Definition: input_constants.F:1186
input_constants::matrixinv_pardiso
integer, parameter, public matrixinv_pardiso
Definition: input_constants.F:1186
input_constants::injsign_positive
integer, parameter, public injsign_positive
Definition: input_constants.F:1186
input_constants::neutlead_dos
integer, parameter, public neutlead_dos
Definition: input_constants.F:1186
input_constants::injsign_negative
integer, parameter, public injsign_negative
Definition: input_constants.F:1186
input_constants::rlaxisint_gausschebyshev
integer, parameter, public rlaxisint_gausschebyshev
Definition: input_constants.F:1186
input_constants::matrixinv_pexsi
integer, parameter, public matrixinv_pexsi
Definition: input_constants.F:1186
input_constants::linsolver_splitsolve
integer, parameter, public linsolver_splitsolve
Definition: input_constants.F:1186
input_constants::linsolver_pardiso
integer, parameter, public linsolver_pardiso
Definition: input_constants.F:1186
input_constants::rho_negf
integer, parameter, public rho_negf
Definition: input_constants.F:1186
input_constants::linsolver_banded
integer, parameter, public linsolver_banded
Definition: input_constants.F:1186
input_constants::rlaxisint_readfromfile
integer, parameter, public rlaxisint_readfromfile
Definition: input_constants.F:1186
input_constants::transport_transmission
integer, parameter, public transport_transmission
Definition: input_constants.F:1186
input_constants::rlaxisint_trapezoidal
integer, parameter, public rlaxisint_trapezoidal
Definition: input_constants.F:1186
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:426
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)
creates a list of keywords
Definition: input_section_types.F:156
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:504
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:560
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:231
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