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input_cp2k_as.F
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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 function that build the active space section of the input
10!> \par History
11!> 10.2005 moved out of input_cp2k [fawzi]
12!> 07.2024 moved out of input_cp2k_dft [JGH]
13!> \author fawzi
14! **************************************************************************************************
15MODULE input_cp2k_as
16 USE cp_output_handling, ONLY: 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: &
23 casci_canonical, eri_method_full_gpw, eri_method_gpw_ht, eri_operator_coulomb, &
24 eri_operator_erf, eri_operator_erfc, eri_operator_gaussian, eri_operator_lr_trunc, &
25 eri_operator_trunc, eri_operator_yukawa, gaussian, manual_selection, mao_projection, &
26 no_solver, qiskit_solver, wannier_projection
27 USE input_cp2k_loc, ONLY: create_localize_section
28 USE input_cp2k_xc, ONLY: create_xc_section
29 USE input_keyword_types, ONLY: keyword_create,&
30 keyword_release,&
31 keyword_type
32 USE input_section_types, ONLY: section_add_keyword,&
33 section_add_subsection,&
34 section_create,&
35 section_release,&
36 section_type
37 USE input_val_types, ONLY: char_t,&
38 integer_t,&
39 lchar_t,&
40 logical_t,&
41 real_t
42 USE kinds, ONLY: dp
43 USE string_utilities, ONLY: s2a
44#include "./base/base_uses.f90"
45
46 IMPLICIT NONE
47 PRIVATE
48
49 CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'input_cp2k_as'
50
51 PUBLIC :: create_active_space_section
52
53CONTAINS
54
55! **************************************************************************************************
56!> \brief Create CP2K input section for the calculation of an active space Hamiltonian
57!> \param section ...
58!> \par History:
59!> - Creation 06.04.2016
60!> \author JHU
61! **************************************************************************************************
62 SUBROUTINE create_active_space_section(section)
63
64 TYPE(section_type), POINTER :: section
65
66 TYPE(keyword_type), POINTER :: keyword
67 TYPE(section_type), POINTER :: print_key, subsection
68
69 cpassert(.NOT. ASSOCIATED(section))
70
71 CALL section_create(section, __location__, name="ACTIVE_SPACE", &
72 description="Define parameters and method to calculate an electronic active space", &
73 n_keywords=1, n_subsections=0, repeats=.false.)
74
75 NULLIFY (keyword, subsection, print_key)
76
77 CALL keyword_create(keyword, __location__, &
78 name="_SECTION_PARAMETERS_", &
79 description="Controls the activation of the ACTIVE_SPACE section", &
80 usage="&ACTIVE_SPACE ON", &
81 default_l_val=.false., &
82 lone_keyword_l_val=.true.)
83 CALL section_add_keyword(section, keyword)
84 CALL keyword_release(keyword)
85
86 CALL keyword_create(keyword, __location__, name="ACTIVE_ELECTRONS", &
87 description="The number of active electrons in the CAS space", &
88 usage="ACTIVE_ELECTRONS 4", n_var=1, default_i_val=-1, type_of_var=integer_t)
89 CALL section_add_keyword(section, keyword)
90 CALL keyword_release(keyword)
91
92 CALL keyword_create(keyword, __location__, name="ACTIVE_ORBITALS", &
93 description="The number of active orbitals defining the CAS space.", &
94 usage="ACTIVE_ORBITALS 2", n_var=1, default_i_val=-1, type_of_var=integer_t)
95 CALL section_add_keyword(section, keyword)
96 CALL keyword_release(keyword)
97
98 CALL keyword_create(keyword, __location__, name="ACTIVE_ORBITAL_INDICES", &
99 description="The indices of the active orbitals. Requires ORBITAL_SELECTION MANUAL! "// &
100 "Need to be as many indices as active orbitals times the number of spin "// &
101 "channels (2 if ROKS or UKS/LSD else 1).", &
102 usage="ACTIVE_ORBITAL_INDICES 2 3 {...}", n_var=-1, default_i_vals=[-1], &
103 type_of_var=integer_t)
104 CALL section_add_keyword(section, keyword)
105 CALL keyword_release(keyword)
106
107 CALL cp_print_key_section_create(print_key, __location__, "FCIDUMP", &
108 description="Controls the writing of a file in FCIDUMP format.", &
109 print_level=high_print_level, filename="")
110 CALL section_add_subsection(section, print_key)
111 CALL section_release(print_key)
112
113 CALL keyword_create(keyword, __location__, name="ORBITAL_SELECTION", &
114 description="Method used to select active space orbitals.", &
115 usage="ORBITAL_SELECTION CANONICAL", &
116 default_i_val=casci_canonical, &
117 enum_c_vals=s2a("CANONICAL", "WANNIER_PROJECTION", "MAO", "MANUAL"), &
118 enum_i_vals=[casci_canonical, wannier_projection, mao_projection, manual_selection], &
119 enum_desc=s2a("Select orbitals using energy ordering of canoncial orbitals", &
120 "Select orbitals from projected Wannier functions", &
121 "Select orbitals from modified atomic orbitals", &
122 "Select orbitals manually via ACTIVE_ORBITAL_INDICES"))
123
124 CALL section_add_keyword(section, keyword)
125 CALL keyword_release(keyword)
126
127 CALL keyword_create(keyword, __location__, name="SUBSPACE_ATOM", &
128 description="Number of atom that defines the subspace to be projected on.", &
129 usage="SUBSPACE_ATOM x", default_i_val=-1, &
130 type_of_var=integer_t)
131 CALL section_add_keyword(section, keyword)
132 CALL keyword_release(keyword)
133
134 CALL keyword_create(keyword, __location__, name="SUBSPACE_SHELL", &
135 description="Shell definition for subsapce.", &
136 usage="SUBSPACE_SHELL 3d4s", default_c_val="X", &
137 type_of_var=char_t)
138 CALL section_add_keyword(section, keyword)
139 CALL keyword_release(keyword)
140
141 CALL keyword_create(keyword, __location__, name="SCF_EMBEDDING", &
142 description="Whether to turn on the self-consistent embedding scheme", &
143 default_l_val=.false., lone_keyword_l_val=.false.)
144 CALL section_add_keyword(section, keyword)
145 CALL keyword_release(keyword)
146
147 CALL keyword_create(keyword, __location__, name="QCSCHEMA", &
148 description="Name of the QCSchema file, may include a path", &
149 usage="QCSCHEMA <FILENAME>", &
150 type_of_var=lchar_t, repeats=.false., &
151 default_lc_val="")
152 CALL section_add_keyword(section, keyword)
153 CALL keyword_release(keyword)
154
155 CALL keyword_create(keyword, __location__, name="AS_SOLVER", &
156 description="The external active space solver for the embedding approach", &
157 usage="AS_SOLVER QISKIT", &
158 default_i_val=no_solver, &
159 enum_c_vals=s2a("NONE", "QISKIT"), &
160 enum_i_vals=[no_solver, qiskit_solver], &
161 enum_desc=s2a("NO solver, used to produce FCIDUMP/QCSchema files", &
162 "QISKIT active space solver"))
163 CALL section_add_keyword(section, keyword)
164 CALL keyword_release(keyword)
165
166 CALL keyword_create(keyword, __location__, name="EPS_ITER", &
167 description="Energy convergence threshold of the DFT embedding scheme.", &
168 usage="EPS_ITER 1.0E-6 ", type_of_var=real_t, &
169 default_r_val=1.0e-6_dp)
170 CALL section_add_keyword(section, keyword)
171 CALL keyword_release(keyword)
172
173 CALL keyword_create(keyword, __location__, name="ALPHA", &
174 description="Fraction of new density to be mixed with previous one in SCF embedding.", &
175 usage="ALPHA 0.25", type_of_var=real_t, &
176 default_r_val=0.8_dp)
177 CALL section_add_keyword(section, keyword)
178 CALL keyword_release(keyword)
179
180 CALL keyword_create(keyword, __location__, name="MAX_ITER", &
181 description="Max number of iterations for the DFT embedding scheme.", &
182 usage="MAX_ITER 50", type_of_var=integer_t, &
183 default_i_val=50)
184 CALL section_add_keyword(section, keyword)
185 CALL keyword_release(keyword)
186
187 CALL create_print_orb_section(subsection)
188 CALL section_add_subsection(section, subsection)
189 CALL section_release(subsection)
190
191 CALL create_eri_section(subsection)
192 CALL section_add_subsection(section, subsection)
193 CALL section_release(subsection)
194
195 CALL create_eri_gpw(subsection)
196 CALL section_add_subsection(section, subsection)
197 CALL section_release(subsection)
198
199 CALL create_localize_section(subsection)
200 CALL section_add_subsection(section, subsection)
201 CALL section_release(subsection)
202
203 CALL create_socket_section(subsection)
204 CALL section_add_subsection(section, subsection)
205 CALL section_release(subsection)
206
207 CALL create_xc_section(subsection)
208 CALL section_add_subsection(section, subsection)
209 CALL section_release(subsection)
210
211 END SUBROUTINE create_active_space_section
212
213! **************************************************************************************************
214!> \brief ...
215!> \param section ...
216! **************************************************************************************************
217 SUBROUTINE create_socket_section(section)
218 TYPE(section_type), POINTER :: section
219
220 TYPE(keyword_type), POINTER :: keyword
221
222 cpassert(.NOT. ASSOCIATED(section))
223 CALL section_create(section, __location__, name="SOCKET", &
224 description="Parameters to set up the socket communicating to the external active space solver.", &
225 n_keywords=3, n_subsections=0, repeats=.false.)
226
227 NULLIFY (keyword)
228 CALL keyword_create(keyword, __location__, name="INET", &
229 description="Use an INET socket rather than a UNIX socket.", &
230 usage="INET <LOGICAL>", &
231 default_l_val=.false., lone_keyword_l_val=.true.)
232 CALL section_add_keyword(section, keyword)
233 CALL keyword_release(keyword)
234
235 CALL keyword_create(keyword, __location__, name="PORT", &
236 description="Port number for the socket client.", &
237 usage="port <INTEGER>", &
238 default_i_val=12345)
239 CALL section_add_keyword(section, keyword)
240 CALL keyword_release(keyword)
241
242 CALL keyword_create(keyword, __location__, name="HOST", &
243 description="Host name for the socket client.", &
244 usage="host <HOSTNAME>", &
245 default_c_val="embedding_socket")
246 CALL section_add_keyword(section, keyword)
247 CALL keyword_release(keyword)
248
249 END SUBROUTINE create_socket_section
250
251! **************************************************************************************************
252!> \brief ...
253!> \param section ...
254! **************************************************************************************************
255 SUBROUTINE create_print_orb_section(section)
256 TYPE(section_type), POINTER :: section
257
258 TYPE(keyword_type), POINTER :: keyword
259
260 cpassert(.NOT. ASSOCIATED(section))
261 CALL section_create(section, __location__, name="PRINT_ORBITAL_CUBES", &
262 description="Controls printing of active orbital cube files.", &
263 n_keywords=5, n_subsections=0, repeats=.false.)
264
265 NULLIFY (keyword)
266 CALL keyword_create(keyword, __location__, name="FILENAME", &
267 description="Body of Filename for the cube files.", &
268 usage="FILENAME {name}", default_c_val="ActiveOrbital", &
269 type_of_var=char_t)
270 CALL section_add_keyword(section, keyword)
271 CALL keyword_release(keyword)
272
273 CALL keyword_create(keyword, __location__, name="ALIST", &
274 description="List of alpha orbitals to be printed. -1 defaults to all values", &
275 usage="ALIST {1 2 3 ...}", n_var=-1, default_i_vals=[-1], &
276 lone_keyword_i_val=-1, type_of_var=integer_t)
277 CALL section_add_keyword(section, keyword)
278 CALL keyword_release(keyword)
279
280 CALL keyword_create(keyword, __location__, name="BLIST", &
281 description="List of beta orbitals to be printed. -1 defaults to all values", &
282 usage="BLIST {1 2 3 ...}", n_var=-1, default_i_vals=[-1], &
283 lone_keyword_i_val=-1, type_of_var=integer_t)
284 CALL section_add_keyword(section, keyword)
285 CALL keyword_release(keyword)
286
287 CALL keyword_create(keyword, __location__, name="STRIDE", &
288 description="The stride (X,Y,Z) used to write the cube file"// &
289 " (larger values result in smaller cube files)."// &
290 " You can provide 3 numbers (for X,Y,Z) or 1 number valid for all components", &
291 usage="STRIDE {2 2 2}", n_var=-1, default_i_vals=[2, 2, 2], &
292 type_of_var=integer_t)
293 CALL section_add_keyword(section, keyword)
294 CALL keyword_release(keyword)
295
296 CALL keyword_create(keyword, __location__, name="STOP_AFTER_CUBES", &
297 description="Whether to stop the computation after printing the cubes.", &
298 default_l_val=.false., lone_keyword_l_val=.false.)
299 CALL section_add_keyword(section, keyword)
300 CALL keyword_release(keyword)
301
302 END SUBROUTINE create_print_orb_section
303
304! **************************************************************************************************
305!> \brief ...
306!> \param section ...
307! **************************************************************************************************
308 SUBROUTINE create_eri_section(section)
309 TYPE(section_type), POINTER :: section
310
311 TYPE(keyword_type), POINTER :: keyword
312
313 cpassert(.NOT. ASSOCIATED(section))
314 CALL section_create(section, __location__, name="ERI", &
315 description="Parameters for the electron repulsion integrals.", &
316 n_keywords=5, n_subsections=0, repeats=.false.)
317
318 NULLIFY (keyword)
319 CALL keyword_create(keyword, __location__, name="METHOD", &
320 description="Method used in ERI calculation.", &
321 usage="METHOD FULL_GPW", &
322 enum_c_vals=s2a("FULL_GPW", "GPW_HALF_TRANSFORM"), &
323 enum_i_vals=[eri_method_full_gpw, eri_method_gpw_ht], &
324 enum_desc=s2a("Use the GPW approach with MOs", &
325 "Use the GPW approach for half-transformed MO ERIs"), &
326 default_i_val=eri_method_full_gpw)
327 CALL section_add_keyword(section, keyword)
328 CALL keyword_release(keyword)
329
330 CALL keyword_create(keyword, __location__, name="OPERATOR", &
331 description="Operator used in ERI calculation.", &
332 usage="OPERATOR LONGRANGE", &
333 enum_c_vals=s2a("COULOMB", "YUKAWA", "LONGRANGE", &
334 "SHORTRANGE", "GAUSSIAN", "TRUNCATED", "LR_TRUNC"), &
335 enum_i_vals=[eri_operator_coulomb, eri_operator_yukawa, &
336 eri_operator_erf, eri_operator_erfc, eri_operator_gaussian, &
337 eri_operator_trunc, eri_operator_lr_trunc], &
338 enum_desc=s2a("Coulomb operator: 1/r", &
339 "Yukawa operator: exp(-omega*R)/R", &
340 "Longrange operator: erf(omega*R)/R", &
341 "Shortrange operator: erfc(omega*R)/R", &
342 "Gaussian operator: exp(-omega*R2)/R", &
343 "Truncated Coulomb operator: if (R < R_c) 1/R else 0)", &
344 "Truncated longrange operator: if (R < R_c) erf(omega*R)/R else 0"), &
345 default_i_val=eri_operator_coulomb)
346 CALL section_add_keyword(section, keyword)
347 CALL keyword_release(keyword)
348
349 CALL keyword_create(keyword, __location__, name="PERIODICITY", &
350 description="Periodicity used for operators in ERI calclulation.", &
351 usage="PERIODICITY 1 1 1", n_var=-1, default_i_vals=[0, 0, 0], &
352 type_of_var=integer_t)
353 CALL section_add_keyword(section, keyword)
354 CALL keyword_release(keyword)
355
356 CALL keyword_create(keyword, __location__, name="OMEGA", &
357 description="Range-separation parameter for ERI operator.", &
358 usage="OMEGA 0.25", type_of_var=real_t, &
359 default_r_val=0.4_dp)
360 CALL section_add_keyword(section, keyword)
361 CALL keyword_release(keyword)
362
363 CALL keyword_create(keyword, __location__, name="CUTOFF_RADIUS", &
364 description="Cutoff radius (in Angstroms) for the truncated 1/r and "// &
365 "longrange potentials. "// &
366 "Only valid when doing truncated calculations.", &
367 usage="CUTOFF_RADIUS 10.0", type_of_var=real_t, &
368 unit_str="angstrom", default_r_val=0.0_dp)
369 CALL section_add_keyword(section, keyword)
370 CALL keyword_release(keyword)
371
372 CALL keyword_create( &
373 keyword, __location__, name="EPS_INTEGRAL", &
374 description="Accuracy of ERIs that will be stored.", &
375 usage="EPS_INTEGRAL 1.0E-10 ", type_of_var=real_t, &
376 default_r_val=1.0e-12_dp)
377 CALL section_add_keyword(section, keyword)
378 CALL keyword_release(keyword)
379
380 END SUBROUTINE create_eri_section
381
382! **************************************************************************************************
383!> \brief ...
384!> \param section ...
385! **************************************************************************************************
386 SUBROUTINE create_eri_gpw(section)
387 TYPE(section_type), POINTER :: section
388
389 TYPE(keyword_type), POINTER :: keyword
390
391 cpassert(.NOT. ASSOCIATED(section))
392 CALL section_create(section, __location__, name="ERI_GPW", &
393 description="Parameters for the GPW approach to electron repulsion integrals.", &
394 n_keywords=5, n_subsections=0, repeats=.false.)
395
396 NULLIFY (keyword)
397 CALL keyword_create(keyword, __location__, name="EPS_GRID", &
398 description="Determines a threshold for the GPW based integration", &
399 usage="EPS_GRID 1.0E-9 ", type_of_var=real_t, &
400 default_r_val=1.0e-8_dp)
401 CALL section_add_keyword(section, keyword)
402 CALL keyword_release(keyword)
403
404 CALL keyword_create(keyword, __location__, name="EPS_FILTER", &
405 description="Determines a threshold for the sparse matrix multiplications if METHOD "// &
406 "GPW_HALF_TRANSFORM is used", &
407 usage="EPS_FILTER 1.0E-9 ", type_of_var=real_t, &
408 default_r_val=1.0e-9_dp)
409 CALL section_add_keyword(section, keyword)
410 CALL keyword_release(keyword)
411
412 CALL keyword_create(keyword, __location__, name="CUTOFF", &
413 description="The cutoff of the finest grid level in the GPW integration.", &
414 usage="CUTOFF 300", type_of_var=real_t, &
415 default_r_val=300.0_dp)
416 CALL section_add_keyword(section, keyword)
417 CALL keyword_release(keyword)
418
419 CALL keyword_create(keyword, __location__, name="REL_CUTOFF", &
420 variants=["RELATIVE_CUTOFF"], &
421 description="Determines the grid at which a Gaussian is mapped.", &
422 usage="REL_CUTOFF 50", type_of_var=real_t, &
423 default_r_val=50.0_dp)
424 CALL section_add_keyword(section, keyword)
425 CALL keyword_release(keyword)
426
427 CALL keyword_create(keyword, __location__, name="STORE_WFN", &
428 variants=["STORE_WAVEFUNCTION"], &
429 description="Store wavefunction in real space representation for integration.", &
430 usage="STORE_WFN T", type_of_var=logical_t, &
431 default_l_val=.true., lone_keyword_l_val=.true.)
432 CALL section_add_keyword(section, keyword)
433 CALL keyword_release(keyword)
434
435 CALL keyword_create(keyword, __location__, name="GROUP_SIZE", &
436 description="Sets the size of a subgroup for ERI calculation, "// &
437 "each of which with a full set of work grids, arrays or orbitals "// &
438 "depending on the method of grids (work grids, arrays, orbitals). "// &
439 "Small numbers reduce communication but increase the memory demands. "// &
440 "A negative number indicates all processes (default).", &
441 usage="GROUP_SIZE 2", type_of_var=integer_t, &
442 default_i_val=-1)
443 CALL section_add_keyword(section, keyword)
444 CALL keyword_release(keyword)
445
446 CALL keyword_create(keyword, __location__, name="PRINT_LEVEL", &
447 variants=["IOLEVEL"], &
448 description="How much output is written by the individual groups.", &
449 usage="PRINT_LEVEL HIGH", &
450 default_i_val=silent_print_level, enum_c_vals= &
451 s2a("SILENT", "LOW", "MEDIUM", "HIGH", "DEBUG"), &
452 enum_desc=s2a("Almost no output", &
453 "Little output", "Quite some output", "Lots of output", &
454 "Everything is written out, useful for debugging purposes only"), &
455 enum_i_vals=[silent_print_level, low_print_level, medium_print_level, &
456 high_print_level, debug_print_level])
457 CALL section_add_keyword(section, keyword)
458 CALL keyword_release(keyword)
459
460 END SUBROUTINE create_eri_gpw
461
462END MODULE input_cp2k_as
string_utilities::s2a
Definition string_utilities.F:49
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::debug_print_level
integer, parameter, public debug_print_level
Definition cp_output_handling.F:73
cp_output_handling::low_print_level
integer, parameter, public low_print_level
Definition cp_output_handling.F:73
cp_output_handling::medium_print_level
integer, parameter, public medium_print_level
Definition cp_output_handling.F:73
cp_output_handling::high_print_level
integer, parameter, public high_print_level
Definition cp_output_handling.F:73
cp_output_handling::silent_print_level
integer, parameter, public silent_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
input_constants
collects all constants needed in input so that they can be used without circular dependencies
Definition input_constants.F:17
input_constants::eri_operator_erf
integer, parameter, public eri_operator_erf
Definition input_constants.F:1254
input_constants::qiskit_solver
integer, parameter, public qiskit_solver
Definition input_constants.F:1147
input_constants::no_solver
integer, parameter, public no_solver
Definition input_constants.F:1147
input_constants::wannier_projection
integer, parameter, public wannier_projection
Definition input_constants.F:1248
input_constants::mao_projection
integer, parameter, public mao_projection
Definition input_constants.F:1248
input_constants::eri_method_full_gpw
integer, parameter, public eri_method_full_gpw
Definition input_constants.F:1252
input_constants::casci_canonical
integer, parameter, public casci_canonical
Definition input_constants.F:1248
input_constants::manual_selection
integer, parameter, public manual_selection
Definition input_constants.F:1248
input_constants::eri_operator_gaussian
integer, parameter, public eri_operator_gaussian
Definition input_constants.F:1254
input_constants::eri_method_gpw_ht
integer, parameter, public eri_method_gpw_ht
Definition input_constants.F:1252
input_constants::eri_operator_erfc
integer, parameter, public eri_operator_erfc
Definition input_constants.F:1254
input_constants::gaussian
integer, parameter, public gaussian
Definition input_constants.F:156
input_constants::eri_operator_trunc
integer, parameter, public eri_operator_trunc
Definition input_constants.F:1254
input_constants::eri_operator_coulomb
integer, parameter, public eri_operator_coulomb
Definition input_constants.F:1254
input_constants::eri_operator_yukawa
integer, parameter, public eri_operator_yukawa
Definition input_constants.F:1254
input_constants::eri_operator_lr_trunc
integer, parameter, public eri_operator_lr_trunc
Definition input_constants.F:1254
input_cp2k_as
function that build the active space section of the input
Definition input_cp2k_as.F:15
input_cp2k_as::create_active_space_section
subroutine, public create_active_space_section(section)
Create CP2K input section for the calculation of an active space Hamiltonian.
Definition input_cp2k_as.F:63
input_cp2k_loc
Definition input_cp2k_loc.F:7
input_cp2k_loc::create_localize_section
subroutine, public create_localize_section(section)
parameters fo the localization of wavefunctions
Definition input_cp2k_loc.F:53
input_cp2k_xc
function that build the xc section of the input
Definition input_cp2k_xc.F:14
input_cp2k_xc::create_xc_section
subroutine, public create_xc_section(section)
creates the input section for the xc part
Definition input_cp2k_xc.F:1292
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:440
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:156
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::real_t
integer, parameter, public real_t
Definition input_val_types.F:41
input_val_types::lchar_t
integer, parameter, public lchar_t
Definition input_val_types.F:41
input_val_types::logical_t
integer, parameter, public logical_t
Definition input_val_types.F:41
input_val_types::char_t
integer, parameter, public char_t
Definition input_val_types.F:41
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:89
input_section_types::section_type
represent a section of the input file
Definition input_section_types.F:102