(git:fdb532c)
Loading...
Searching...
No Matches
input_cp2k_as.F
Go to the documentation of this file.
1!--------------------------------------------------------------------------------------------------!
2! CP2K: A general program to perform molecular dynamics simulations !
3! Copyright 2000-2025 CP2K developers group <https://cp2k.org> !
4! !
5! SPDX-License-Identifier: GPL-2.0-or-later !
6!--------------------------------------------------------------------------------------------------!
7
8! **************************************************************************************************
9!> \brief 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 usage="ACTIVE_ORBITAL_INDICES 2 3 {...}", n_var=-1, default_i_vals=[-1], &
101 type_of_var=integer_t)
102 CALL section_add_keyword(section, keyword)
103 CALL keyword_release(keyword)
104
105 CALL cp_print_key_section_create(print_key, __location__, "FCIDUMP", &
106 description="Controls the writing of a file in FCIDUMP format.", &
107 print_level=high_print_level, filename="")
108 CALL section_add_subsection(section, print_key)
109 CALL section_release(print_key)
110
111 CALL keyword_create(keyword, __location__, name="ORBITAL_SELECTION", &
112 description="Method used to select active space orbitals.", &
113 usage="ORBITAL_SELECTION CANONICAL", &
114 default_i_val=casci_canonical, &
115 enum_c_vals=s2a("CANONICAL", "WANNIER_PROJECTION", "MAO", "MANUAL"), &
116 enum_i_vals=[casci_canonical, wannier_projection, mao_projection, manual_selection], &
117 enum_desc=s2a("Select orbitals using energy ordering of canoncial orbitals", &
118 "Select orbitals from projected Wannier functions", &
119 "Select orbitals from modified atomic orbitals", &
120 "Select orbitals manually via ACTIVE_ORBITAL_INDICES"))
121
122 CALL section_add_keyword(section, keyword)
123 CALL keyword_release(keyword)
124
125 CALL keyword_create(keyword, __location__, name="SUBSPACE_ATOM", &
126 description="Number of atom that defines the subspace to be projected on.", &
127 usage="SUBSPACE_ATOM x", default_i_val=-1, &
128 type_of_var=integer_t)
129 CALL section_add_keyword(section, keyword)
130 CALL keyword_release(keyword)
131
132 CALL keyword_create(keyword, __location__, name="SUBSPACE_SHELL", &
133 description="Shell definition for subsapce.", &
134 usage="SUBSPACE_SHELL 3d4s", default_c_val="X", &
135 type_of_var=char_t)
136 CALL section_add_keyword(section, keyword)
137 CALL keyword_release(keyword)
138
139 CALL keyword_create(keyword, __location__, name="SCF_EMBEDDING", &
140 description="Whether to turn on the self-consistent embedding scheme", &
141 default_l_val=.false., lone_keyword_l_val=.false.)
142 CALL section_add_keyword(section, keyword)
143 CALL keyword_release(keyword)
144
145 CALL keyword_create(keyword, __location__, name="QCSCHEMA", &
146 description="Name of the QCSchema file, may include a path", &
147 usage="QCSCHEMA <FILENAME>", &
148 type_of_var=lchar_t, repeats=.false., &
149 default_lc_val="")
150 CALL section_add_keyword(section, keyword)
151 CALL keyword_release(keyword)
152
153 CALL keyword_create(keyword, __location__, name="AS_SOLVER", &
154 description="The external active space solver for the embedding approach", &
155 usage="AS_SOLVER QISKIT", &
156 default_i_val=no_solver, &
157 enum_c_vals=s2a("NONE", "QISKIT"), &
158 enum_i_vals=[no_solver, qiskit_solver], &
159 enum_desc=s2a("NO solver, used to produce FCIDUMP/QCSchema files", &
160 "QISKIT active space solver"))
161 CALL section_add_keyword(section, keyword)
162 CALL keyword_release(keyword)
163
164 CALL keyword_create(keyword, __location__, name="EPS_ITER", &
165 description="Energy convergence threshold of the DFT embedding scheme.", &
166 usage="EPS_ITER 1.0E-6 ", type_of_var=real_t, &
167 default_r_val=1.0e-6_dp)
168 CALL section_add_keyword(section, keyword)
169 CALL keyword_release(keyword)
170
171 CALL keyword_create(keyword, __location__, name="ALPHA", &
172 description="Fraction of new density to be mixed with previous one in SCF embedding.", &
173 usage="ALPHA 0.25", type_of_var=real_t, &
174 default_r_val=0.8_dp)
175 CALL section_add_keyword(section, keyword)
176 CALL keyword_release(keyword)
177
178 CALL keyword_create(keyword, __location__, name="MAX_ITER", &
179 description="Max number of iterations for the DFT embedding scheme.", &
180 usage="MAX_ITER 50", type_of_var=integer_t, &
181 default_i_val=50)
182 CALL section_add_keyword(section, keyword)
183 CALL keyword_release(keyword)
184
185 CALL create_print_orb_section(subsection)
186 CALL section_add_subsection(section, subsection)
187 CALL section_release(subsection)
188
189 CALL create_eri_section(subsection)
190 CALL section_add_subsection(section, subsection)
191 CALL section_release(subsection)
192
193 CALL create_eri_gpw(subsection)
194 CALL section_add_subsection(section, subsection)
195 CALL section_release(subsection)
196
197 CALL create_localize_section(subsection)
198 CALL section_add_subsection(section, subsection)
199 CALL section_release(subsection)
200
201 CALL create_socket_section(subsection)
202 CALL section_add_subsection(section, subsection)
203 CALL section_release(subsection)
204
205 CALL create_xc_section(subsection)
206 CALL section_add_subsection(section, subsection)
207 CALL section_release(subsection)
208
209 END SUBROUTINE create_active_space_section
210
211! **************************************************************************************************
212!> \brief ...
213!> \param section ...
214! **************************************************************************************************
215 SUBROUTINE create_socket_section(section)
216 TYPE(section_type), POINTER :: section
217
218 TYPE(keyword_type), POINTER :: keyword
219
220 cpassert(.NOT. ASSOCIATED(section))
221 CALL section_create(section, __location__, name="SOCKET", &
222 description="Parameters to set up the socket communicating to the external active space solver.", &
223 n_keywords=3, n_subsections=0, repeats=.false.)
224
225 NULLIFY (keyword)
226 CALL keyword_create(keyword, __location__, name="INET", &
227 description="Use an INET socket rather than a UNIX socket.", &
228 usage="INET <LOGICAL>", &
229 default_l_val=.false., lone_keyword_l_val=.true.)
230 CALL section_add_keyword(section, keyword)
231 CALL keyword_release(keyword)
232
233 CALL keyword_create(keyword, __location__, name="PORT", &
234 description="Port number for the socket client.", &
235 usage="port <INTEGER>", &
236 default_i_val=12345)
237 CALL section_add_keyword(section, keyword)
238 CALL keyword_release(keyword)
239
240 CALL keyword_create(keyword, __location__, name="HOST", &
241 description="Host name for the socket client.", &
242 usage="host <HOSTNAME>", &
243 default_c_val="embedding_socket")
244 CALL section_add_keyword(section, keyword)
245 CALL keyword_release(keyword)
246
247 END SUBROUTINE create_socket_section
248
249! **************************************************************************************************
250!> \brief ...
251!> \param section ...
252! **************************************************************************************************
253 SUBROUTINE create_print_orb_section(section)
254 TYPE(section_type), POINTER :: section
255
256 TYPE(keyword_type), POINTER :: keyword
257
258 cpassert(.NOT. ASSOCIATED(section))
259 CALL section_create(section, __location__, name="PRINT_ORBITAL_CUBES", &
260 description="Controls printing of active orbital cube files.", &
261 n_keywords=5, n_subsections=0, repeats=.false.)
262
263 NULLIFY (keyword)
264 CALL keyword_create(keyword, __location__, name="FILENAME", &
265 description="Body of Filename for the cube files.", &
266 usage="FILENAME {name}", default_c_val="ActiveOrbital", &
267 type_of_var=char_t)
268 CALL section_add_keyword(section, keyword)
269 CALL keyword_release(keyword)
270
271 CALL keyword_create(keyword, __location__, name="ALIST", &
272 description="List of alpha orbitals to be printed. -1 defaults to all values", &
273 usage="ALIST {1 2 3 ...}", n_var=-1, default_i_vals=[-1], &
274 lone_keyword_i_val=-1, type_of_var=integer_t)
275 CALL section_add_keyword(section, keyword)
276 CALL keyword_release(keyword)
277
278 CALL keyword_create(keyword, __location__, name="BLIST", &
279 description="List of beta orbitals to be printed. -1 defaults to all values", &
280 usage="BLIST {1 2 3 ...}", n_var=-1, default_i_vals=[-1], &
281 lone_keyword_i_val=-1, type_of_var=integer_t)
282 CALL section_add_keyword(section, keyword)
283 CALL keyword_release(keyword)
284
285 CALL keyword_create(keyword, __location__, name="STRIDE", &
286 description="The stride (X,Y,Z) used to write the cube file"// &
287 " (larger values result in smaller cube files)."// &
288 " You can provide 3 numbers (for X,Y,Z) or 1 number valid for all components", &
289 usage="STRIDE {2 2 2}", n_var=-1, default_i_vals=[2, 2, 2], &
290 type_of_var=integer_t)
291 CALL section_add_keyword(section, keyword)
292 CALL keyword_release(keyword)
293
294 CALL keyword_create(keyword, __location__, name="STOP_AFTER_CUBES", &
295 description="Whether to stop the computation after printing the cubes.", &
296 default_l_val=.false., lone_keyword_l_val=.false.)
297 CALL section_add_keyword(section, keyword)
298 CALL keyword_release(keyword)
299
300 END SUBROUTINE create_print_orb_section
301
302! **************************************************************************************************
303!> \brief ...
304!> \param section ...
305! **************************************************************************************************
306 SUBROUTINE create_eri_section(section)
307 TYPE(section_type), POINTER :: section
308
309 TYPE(keyword_type), POINTER :: keyword
310
311 cpassert(.NOT. ASSOCIATED(section))
312 CALL section_create(section, __location__, name="ERI", &
313 description="Parameters for the electron repulsion integrals.", &
314 n_keywords=5, n_subsections=0, repeats=.false.)
315
316 NULLIFY (keyword)
317 CALL keyword_create(keyword, __location__, name="METHOD", &
318 description="Method used in ERI calculation.", &
319 usage="METHOD FULL_GPW", &
320 enum_c_vals=s2a("FULL_GPW", "GPW_HALF_TRANSFORM"), &
321 enum_i_vals=[eri_method_full_gpw, eri_method_gpw_ht], &
322 enum_desc=s2a("Use the GPW approach with MOs", &
323 "Use the GPW approach for half-transformed MO ERIs"), &
324 default_i_val=eri_method_full_gpw)
325 CALL section_add_keyword(section, keyword)
326 CALL keyword_release(keyword)
327
328 CALL keyword_create(keyword, __location__, name="OPERATOR", &
329 description="Operator used in ERI calculation.", &
330 usage="OPERATOR LONGRANGE", &
331 enum_c_vals=s2a("COULOMB", "YUKAWA", "LONGRANGE", &
332 "SHORTRANGE", "GAUSSIAN", "TRUNCATED", "LR_TRUNC"), &
333 enum_i_vals=[eri_operator_coulomb, eri_operator_yukawa, &
334 eri_operator_erf, eri_operator_erfc, eri_operator_gaussian, &
335 eri_operator_trunc, eri_operator_lr_trunc], &
336 enum_desc=s2a("Coulomb operator: 1/r", &
337 "Yukawa operator: exp(-omega*R)/R", &
338 "Longrange operator: erf(omega*R)/R", &
339 "Shortrange operator: erfc(omega*R)/R", &
340 "Gaussian operator: exp(-omega*R2)/R", &
341 "Truncated Coulomb operator: if (R < R_c) 1/R else 0)", &
342 "Truncated longrange operator: if (R < R_c) erf(omega*R)/R else 0"), &
343 default_i_val=eri_operator_coulomb)
344 CALL section_add_keyword(section, keyword)
345 CALL keyword_release(keyword)
346
347 CALL keyword_create(keyword, __location__, name="PERIODICITY", &
348 description="Periodicity used for operators in ERI calclulation.", &
349 usage="PERIODICITY 1 1 1", n_var=-1, default_i_vals=[0, 0, 0], &
350 type_of_var=integer_t)
351 CALL section_add_keyword(section, keyword)
352 CALL keyword_release(keyword)
353
354 CALL keyword_create(keyword, __location__, name="OMEGA", &
355 description="Range-separation parameter for ERI operator.", &
356 usage="OMEGA 0.25", type_of_var=real_t, &
357 default_r_val=0.4_dp)
358 CALL section_add_keyword(section, keyword)
359 CALL keyword_release(keyword)
360
361 CALL keyword_create(keyword, __location__, name="CUTOFF_RADIUS", &
362 description="Cutoff radius (in Angstroms) for the truncated 1/r and "// &
363 "longrange potentials. "// &
364 "Only valid when doing truncated calculations.", &
365 usage="CUTOFF_RADIUS 10.0", type_of_var=real_t, &
366 unit_str="angstrom", default_r_val=0.0_dp)
367 CALL section_add_keyword(section, keyword)
368 CALL keyword_release(keyword)
369
370 CALL keyword_create( &
371 keyword, __location__, name="EPS_INTEGRAL", &
372 description="Accuracy of ERIs that will be stored.", &
373 usage="EPS_INTEGRAL 1.0E-10 ", type_of_var=real_t, &
374 default_r_val=1.0e-12_dp)
375 CALL section_add_keyword(section, keyword)
376 CALL keyword_release(keyword)
377
378 END SUBROUTINE create_eri_section
379
380! **************************************************************************************************
381!> \brief ...
382!> \param section ...
383! **************************************************************************************************
384 SUBROUTINE create_eri_gpw(section)
385 TYPE(section_type), POINTER :: section
386
387 TYPE(keyword_type), POINTER :: keyword
388
389 cpassert(.NOT. ASSOCIATED(section))
390 CALL section_create(section, __location__, name="ERI_GPW", &
391 description="Parameters for the GPW approach to electron repulsion integrals.", &
392 n_keywords=5, n_subsections=0, repeats=.false.)
393
394 NULLIFY (keyword)
395 CALL keyword_create(keyword, __location__, name="EPS_GRID", &
396 description="Determines a threshold for the GPW based integration", &
397 usage="EPS_GRID 1.0E-9 ", type_of_var=real_t, &
398 default_r_val=1.0e-8_dp)
399 CALL section_add_keyword(section, keyword)
400 CALL keyword_release(keyword)
401
402 CALL keyword_create(keyword, __location__, name="EPS_FILTER", &
403 description="Determines a threshold for the sparse matrix multiplications if METHOD "// &
404 "GPW_HALF_TRANSFORM is used", &
405 usage="EPS_FILTER 1.0E-9 ", type_of_var=real_t, &
406 default_r_val=1.0e-9_dp)
407 CALL section_add_keyword(section, keyword)
408 CALL keyword_release(keyword)
409
410 CALL keyword_create(keyword, __location__, name="CUTOFF", &
411 description="The cutoff of the finest grid level in the GPW integration.", &
412 usage="CUTOFF 300", type_of_var=real_t, &
413 default_r_val=300.0_dp)
414 CALL section_add_keyword(section, keyword)
415 CALL keyword_release(keyword)
416
417 CALL keyword_create(keyword, __location__, name="REL_CUTOFF", &
418 variants=["RELATIVE_CUTOFF"], &
419 description="Determines the grid at which a Gaussian is mapped.", &
420 usage="REL_CUTOFF 50", type_of_var=real_t, &
421 default_r_val=50.0_dp)
422 CALL section_add_keyword(section, keyword)
423 CALL keyword_release(keyword)
424
425 CALL keyword_create(keyword, __location__, name="STORE_WFN", &
426 variants=["STORE_WAVEFUNCTION"], &
427 description="Store wavefunction in real space representation for integration.", &
428 usage="STORE_WFN T", type_of_var=logical_t, &
429 default_l_val=.true., lone_keyword_l_val=.true.)
430 CALL section_add_keyword(section, keyword)
431 CALL keyword_release(keyword)
432
433 CALL keyword_create(keyword, __location__, name="GROUP_SIZE", &
434 description="Sets the size of a subgroup for ERI calculation, "// &
435 "each of which with a full set of work grids, arrays or orbitals "// &
436 "depending on the method of grids (work grids, arrays, orbitals). "// &
437 "Small numbers reduce communication but increase the memory demands. "// &
438 "A negative number indicates all processes (default).", &
439 usage="GROUP_SIZE 2", type_of_var=integer_t, &
440 default_i_val=-1)
441 CALL section_add_keyword(section, keyword)
442 CALL keyword_release(keyword)
443
444 CALL keyword_create(keyword, __location__, name="PRINT_LEVEL", &
445 variants=["IOLEVEL"], &
446 description="How much output is written by the individual groups.", &
447 usage="PRINT_LEVEL HIGH", &
448 default_i_val=silent_print_level, enum_c_vals= &
449 s2a("SILENT", "LOW", "MEDIUM", "HIGH", "DEBUG"), &
450 enum_desc=s2a("Almost no output", &
451 "Little output", "Quite some output", "Lots of output", &
452 "Everything is written out, useful for debugging purposes only"), &
453 enum_i_vals=[silent_print_level, low_print_level, medium_print_level, &
454 high_print_level, debug_print_level])
455 CALL section_add_keyword(section, keyword)
456 CALL keyword_release(keyword)
457
458 END SUBROUTINE create_eri_gpw
459
460END 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:1246
input_constants::qiskit_solver
integer, parameter, public qiskit_solver
Definition input_constants.F:1139
input_constants::no_solver
integer, parameter, public no_solver
Definition input_constants.F:1139
input_constants::wannier_projection
integer, parameter, public wannier_projection
Definition input_constants.F:1240
input_constants::mao_projection
integer, parameter, public mao_projection
Definition input_constants.F:1240
input_constants::eri_method_full_gpw
integer, parameter, public eri_method_full_gpw
Definition input_constants.F:1244
input_constants::casci_canonical
integer, parameter, public casci_canonical
Definition input_constants.F:1240
input_constants::manual_selection
integer, parameter, public manual_selection
Definition input_constants.F:1240
input_constants::eri_operator_gaussian
integer, parameter, public eri_operator_gaussian
Definition input_constants.F:1246
input_constants::eri_method_gpw_ht
integer, parameter, public eri_method_gpw_ht
Definition input_constants.F:1244
input_constants::eri_operator_erfc
integer, parameter, public eri_operator_erfc
Definition input_constants.F:1246
input_constants::gaussian
integer, parameter, public gaussian
Definition input_constants.F:153
input_constants::eri_operator_trunc
integer, parameter, public eri_operator_trunc
Definition input_constants.F:1246
input_constants::eri_operator_coulomb
integer, parameter, public eri_operator_coulomb
Definition input_constants.F:1246
input_constants::eri_operator_yukawa
integer, parameter, public eri_operator_yukawa
Definition input_constants.F:1246
input_constants::eri_operator_lr_trunc
integer, parameter, public eri_operator_lr_trunc
Definition input_constants.F:1246
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:1285
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