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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 2000-2025 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, dmft_model, eri_method_full_gpw, eri_method_gpw_ht, eri_operator_coulomb, &
24 eri_operator_erf, eri_operator_erfc, eri_operator_gaussian, eri_operator_trunc, &
25 eri_operator_yukawa, gaussian, hf_model, manual_selection, mao_projection, no_solver, &
26 qiskit_solver, rsdft_model, wannier_projection
27 USE input_cp2k_loc, ONLY: create_localize_section
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: char_t,&
37 integer_t,&
38 lchar_t,&
39 logical_t,&
40 real_t
41 USE kinds, ONLY: dp
42 USE string_utilities, ONLY: s2a
43#include "./base/base_uses.f90"
44
45 IMPLICIT NONE
46 PRIVATE
47
48 CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'input_cp2k_as'
49
50 PUBLIC :: create_active_space_section
51
52CONTAINS
53
54! **************************************************************************************************
55!> \brief Create CP2K input section for the calculation of an active space Hamiltonian
56!> \param section ...
57!> \par History:
58!> - Creation 06.04.2016
59!> \author JHU
60! **************************************************************************************************
61 SUBROUTINE create_active_space_section(section)
62
63 TYPE(section_type), POINTER :: section
64
65 TYPE(keyword_type), POINTER :: keyword
66 TYPE(section_type), POINTER :: print_key, subsection
67
68 cpassert(.NOT. ASSOCIATED(section))
69
70 CALL section_create(section, __location__, name="ACTIVE_SPACE", &
71 description="Define parameters and method to calculate an electronic active space", &
72 n_keywords=1, n_subsections=0, repeats=.false.)
73
74 NULLIFY (keyword, subsection, print_key)
75
76 CALL keyword_create(keyword, __location__, &
77 name="_SECTION_PARAMETERS_", &
78 description="Controls the activation of the ACTIVE_SPACE section", &
79 usage="&ACTIVE_SPACE ON", &
80 default_l_val=.false., &
81 lone_keyword_l_val=.true.)
82 CALL section_add_keyword(section, keyword)
83 CALL keyword_release(keyword)
84
85 CALL keyword_create(keyword, __location__, name="MODEL", &
86 description="Model used to calculate active space interaction Hamiltonian.", &
87 usage="MODEL HARTREE-FOCK", &
88 default_i_val=hf_model, &
89 enum_c_vals=s2a("HARTREE-FOCK", "RSDFT", "DMFT"), &
90 enum_i_vals=(/hf_model, rsdft_model, dmft_model/), &
91 enum_desc=s2a("Hartree-Fock model for interaction Hamiltonian", &
92 "Range-separated DFT model for interaction Hamiltonian", &
93 "DMFT model Hamiltonian"))
94 CALL section_add_keyword(section, keyword)
95 CALL keyword_release(keyword)
96
97 CALL keyword_create(keyword, __location__, name="ACTIVE_ELECTRONS", &
98 description="The number of active electrons in the CAS space", &
99 usage="ACTIVE_ELECTRONS 4", n_var=1, default_i_val=-1, type_of_var=integer_t)
100 CALL section_add_keyword(section, keyword)
101 CALL keyword_release(keyword)
102
103 CALL keyword_create(keyword, __location__, name="ACTIVE_ORBITALS", &
104 description="The number of active orbitals defining the CAS space.", &
105 usage="ACTIVE_ORBITALS 2", n_var=1, default_i_val=-1, type_of_var=integer_t)
106 CALL section_add_keyword(section, keyword)
107 CALL keyword_release(keyword)
108
109 CALL keyword_create(keyword, __location__, name="ACTIVE_ORBITAL_INDICES", &
110 description="The indices of the active orbitals. Requires ORBITAL_SELECTION MANUAL!", &
111 usage="ACTIVE_ORBITAL_INDICES 2 3 {...}", n_var=-1, default_i_vals=(/-1/), &
112 type_of_var=integer_t)
113 CALL section_add_keyword(section, keyword)
114 CALL keyword_release(keyword)
115
116 CALL keyword_create(keyword, __location__, name="ISOLATED_SYSTEM", &
117 description="System is treated without any periodic boundary conditions.", &
118 default_l_val=.false., lone_keyword_l_val=.true.)
119 CALL section_add_keyword(section, keyword)
120 CALL keyword_release(keyword)
121
122 CALL cp_print_key_section_create(print_key, __location__, "FCIDUMP", &
123 description="Controls the writing of a file in FCIDUMP format.", &
124 print_level=high_print_level, filename="")
125 CALL section_add_subsection(section, print_key)
126 CALL section_release(print_key)
127
128 CALL keyword_create(keyword, __location__, name="ORBITAL_SELECTION", &
129 description="Method used to select active space orbitals.", &
130 usage="ORBITAL_SELECTION CANONICAL", &
131 default_i_val=casci_canonical, &
132 enum_c_vals=s2a("CANONICAL", "WANNIER_PROJECTION", "MAO", "MANUAL"), &
133 enum_i_vals=(/casci_canonical, wannier_projection, mao_projection, manual_selection/), &
134 enum_desc=s2a("Select orbitals using energy ordering of canoncial orbitals", &
135 "Select orbitals from projected Wannier functions", &
136 "Select orbitals from modified atomic orbitals", &
137 "Select orbitals manually via ACTIVE_ORBITAL_INDICES"))
138
139 CALL section_add_keyword(section, keyword)
140 CALL keyword_release(keyword)
141
142 CALL keyword_create(keyword, __location__, name="SUBSPACE_ATOM", &
143 description="Number of atom that defines the subspace to be projected on.", &
144 usage="SUBSPACE_ATOM x", default_i_val=-1, &
145 type_of_var=integer_t)
146 CALL section_add_keyword(section, keyword)
147 CALL keyword_release(keyword)
148
149 CALL keyword_create(keyword, __location__, name="SUBSPACE_SHELL", &
150 description="Shell definition for subsapce.", &
151 usage="SUBSPACE_SHELL 3d4s", default_c_val="X", &
152 type_of_var=char_t)
153 CALL section_add_keyword(section, keyword)
154 CALL keyword_release(keyword)
155
156 CALL keyword_create(keyword, __location__, name="SCF_EMBEDDING", &
157 description="Whether to turn on the self-consistent embedding scheme", &
158 default_l_val=.false., lone_keyword_l_val=.false.)
159 CALL section_add_keyword(section, keyword)
160 CALL keyword_release(keyword)
161
162 CALL keyword_create(keyword, __location__, name="QCSCHEMA", &
163 description="Name of the QCSchema file, may include a path", &
164 usage="QCSCHEMA <FILENAME>", &
165 type_of_var=lchar_t, repeats=.false., &
166 default_lc_val="")
167 CALL section_add_keyword(section, keyword)
168 CALL keyword_release(keyword)
169
170 CALL keyword_create(keyword, __location__, name="AS_SOLVER", &
171 description="The external active space solver for the embedding approach", &
172 usage="AS_SOLVER QISKIT", &
173 default_i_val=no_solver, &
174 enum_c_vals=s2a("NONE", "QISKIT"), &
175 enum_i_vals=(/no_solver, qiskit_solver/), &
176 enum_desc=s2a("NO solver, used to produce FCIDUMP/QCSchema files", &
177 "QISKIT active space solver"))
178 CALL section_add_keyword(section, keyword)
179 CALL keyword_release(keyword)
180
181 CALL keyword_create(keyword, __location__, name="EPS_ITER", &
182 description="Energy convergence threshold of the DFT embedding scheme.", &
183 usage="EPS_ITER 1.0E-6 ", type_of_var=real_t, &
184 default_r_val=1.0e-6_dp)
185 CALL section_add_keyword(section, keyword)
186 CALL keyword_release(keyword)
187
188 CALL keyword_create(keyword, __location__, name="MAX_ITER", &
189 description="Max number of iterations for the DFT embedding scheme.", &
190 usage="MAX_ITER 50", type_of_var=integer_t, &
191 default_i_val=50)
192 CALL section_add_keyword(section, keyword)
193 CALL keyword_release(keyword)
194
195 CALL create_print_orb_section(subsection)
196 CALL section_add_subsection(section, subsection)
197 CALL section_release(subsection)
198
199 CALL create_eri_section(subsection)
200 CALL section_add_subsection(section, subsection)
201 CALL section_release(subsection)
202
203 CALL create_eri_gpw(subsection)
204 CALL section_add_subsection(section, subsection)
205 CALL section_release(subsection)
206
207 CALL create_localize_section(subsection)
208 CALL section_add_subsection(section, subsection)
209 CALL section_release(subsection)
210
211 CALL create_socket_section(subsection)
212 CALL section_add_subsection(section, subsection)
213 CALL section_release(subsection)
214
215 END SUBROUTINE create_active_space_section
216
217! **************************************************************************************************
218!> \brief ...
219!> \param section ...
220! **************************************************************************************************
221 SUBROUTINE create_socket_section(section)
222 TYPE(section_type), POINTER :: section
223
224 TYPE(keyword_type), POINTER :: keyword
225
226 cpassert(.NOT. ASSOCIATED(section))
227 CALL section_create(section, __location__, name="SOCKET", &
228 description="Parameters to set up the socket communicating to the external active space solver.", &
229 n_keywords=3, n_subsections=0, repeats=.false.)
230
231 NULLIFY (keyword)
232 CALL keyword_create(keyword, __location__, name="INET", &
233 description="Use an INET socket rather than a UNIX socket.", &
234 usage="INET <LOGICAL>", &
235 default_l_val=.false., lone_keyword_l_val=.true.)
236 CALL section_add_keyword(section, keyword)
237 CALL keyword_release(keyword)
238
239 CALL keyword_create(keyword, __location__, name="PORT", &
240 description="Port number for the socket client.", &
241 usage="port <INTEGER>", &
242 default_i_val=12345)
243 CALL section_add_keyword(section, keyword)
244 CALL keyword_release(keyword)
245
246 CALL keyword_create(keyword, __location__, name="HOST", &
247 description="Host name for the socket client.", &
248 usage="host <HOSTNAME>", &
249 default_c_val="embedding_socket")
250 CALL section_add_keyword(section, keyword)
251 CALL keyword_release(keyword)
252
253 END SUBROUTINE create_socket_section
254
255! **************************************************************************************************
256!> \brief ...
257!> \param section ...
258! **************************************************************************************************
259 SUBROUTINE create_print_orb_section(section)
260 TYPE(section_type), POINTER :: section
261
262 TYPE(keyword_type), POINTER :: keyword
263
264 cpassert(.NOT. ASSOCIATED(section))
265 CALL section_create(section, __location__, name="PRINT_ORBITAL_CUBES", &
266 description="Controls printing of active orbital cube files.", &
267 n_keywords=5, n_subsections=0, repeats=.false.)
268
269 NULLIFY (keyword)
270 CALL keyword_create(keyword, __location__, name="FILENAME", &
271 description="Body of Filename for the cube files.", &
272 usage="FILENAME {name}", default_c_val="ActiveOrbital", &
273 type_of_var=char_t)
274 CALL section_add_keyword(section, keyword)
275 CALL keyword_release(keyword)
276
277 CALL keyword_create(keyword, __location__, name="ALIST", &
278 description="List of alpha orbitals to be printed. -1 defaults to all values", &
279 usage="ALIST {1 2 3 ...}", n_var=-1, default_i_vals=(/-1/), &
280 lone_keyword_i_val=-1, type_of_var=integer_t)
281 CALL section_add_keyword(section, keyword)
282 CALL keyword_release(keyword)
283
284 CALL keyword_create(keyword, __location__, name="BLIST", &
285 description="List of beta orbitals to be printed. -1 defaults to all values", &
286 usage="BLIST {1 2 3 ...}", n_var=-1, default_i_vals=(/-1/), &
287 lone_keyword_i_val=-1, type_of_var=integer_t)
288 CALL section_add_keyword(section, keyword)
289 CALL keyword_release(keyword)
290
291 CALL keyword_create(keyword, __location__, name="STRIDE", &
292 description="The stride (X,Y,Z) used to write the cube file"// &
293 " (larger values result in smaller cube files)."// &
294 " You can provide 3 numbers (for X,Y,Z) or 1 number valid for all components", &
295 usage="STRIDE {2 2 2}", n_var=-1, default_i_vals=(/2, 2, 2/), &
296 type_of_var=integer_t)
297 CALL section_add_keyword(section, keyword)
298 CALL keyword_release(keyword)
299
300 CALL keyword_create(keyword, __location__, name="STOP_AFTER_CUBES", &
301 description="Whether to stop the computation after printing the cubes.", &
302 default_l_val=.false., lone_keyword_l_val=.false.)
303 CALL section_add_keyword(section, keyword)
304 CALL keyword_release(keyword)
305
306 END SUBROUTINE create_print_orb_section
307
308! **************************************************************************************************
309!> \brief ...
310!> \param section ...
311! **************************************************************************************************
312 SUBROUTINE create_eri_section(section)
313 TYPE(section_type), POINTER :: section
314
315 TYPE(keyword_type), POINTER :: keyword
316
317 cpassert(.NOT. ASSOCIATED(section))
318 CALL section_create(section, __location__, name="ERI", &
319 description="Parameters for the electron repulsion integrals.", &
320 n_keywords=5, n_subsections=0, repeats=.false.)
321
322 NULLIFY (keyword)
323 CALL keyword_create(keyword, __location__, name="METHOD", &
324 description="Method used in ERI calculation.", &
325 usage="METHOD FULL_GPW", &
326 enum_c_vals=s2a("FULL_GPW", "GPW_HALF_TRANSFORM"), &
327 enum_i_vals=(/eri_method_full_gpw, eri_method_gpw_ht/), &
328 enum_desc=s2a("Use the GPW approach with MOs", &
329 "Use the GPW approach for half-transformed MO ERIs"), &
330 default_i_val=eri_method_full_gpw)
331 CALL section_add_keyword(section, keyword)
332 CALL keyword_release(keyword)
333
334 CALL keyword_create(keyword, __location__, name="OPERATOR", &
335 description="Operator used in ERI calculation.", &
336 usage="OPERATOR <1/R>", &
337 enum_c_vals=s2a("<1/R>", "<EXP(-A*R)/R>", "<ERF(A*R)/R>", &
338 "<ERFC(A*R)/R>", "<EXP(-A*R2)/R>", "<H(A-R)/R>"), &
339 enum_i_vals=(/eri_operator_coulomb, eri_operator_yukawa, &
340 eri_operator_erf, eri_operator_erfc, eri_operator_gaussian, eri_operator_trunc/), &
341 enum_desc=s2a("Coulomb operator", &
342 "Yukawa potential operator", &
343 "Error function potential operator", &
344 "Complementary error function potential operator", &
345 "Gaussian potential operator", &
346 "Truncated Coulomb potential"), &
347 default_i_val=eri_operator_coulomb)
348 CALL section_add_keyword(section, keyword)
349 CALL keyword_release(keyword)
350
351 CALL keyword_create(keyword, __location__, name="OPERATOR_PARAMETER", &
352 description="Range parameter for ERI operator.", &
353 usage="OPERATOR_PARAMETER 4.0", type_of_var=real_t, &
354 default_r_val=0.5_dp)
355 CALL section_add_keyword(section, keyword)
356 CALL keyword_release(keyword)
357
358 CALL keyword_create(keyword, __location__, name="PERIODICITY", &
359 description="Periodicity used for operators in ERI calclulation.", &
360 usage="PERIODICITY {1 1 1}", n_var=-1, default_i_vals=(/1, 1, 1/), &
361 type_of_var=integer_t)
362 CALL section_add_keyword(section, keyword)
363 CALL keyword_release(keyword)
364
365 CALL keyword_create(keyword, __location__, name="CUTOFF_RADIUS", &
366 description="Radius of operator interactions in non-periodic cases.", &
367 usage="CUTOFF_RADIUS 20", type_of_var=real_t, &
368 default_r_val=-1.0_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:1247
input_constants::qiskit_solver
integer, parameter, public qiskit_solver
Definition input_constants.F:1140
input_constants::no_solver
integer, parameter, public no_solver
Definition input_constants.F:1140
input_constants::wannier_projection
integer, parameter, public wannier_projection
Definition input_constants.F:1241
input_constants::mao_projection
integer, parameter, public mao_projection
Definition input_constants.F:1241
input_constants::eri_method_full_gpw
integer, parameter, public eri_method_full_gpw
Definition input_constants.F:1245
input_constants::casci_canonical
integer, parameter, public casci_canonical
Definition input_constants.F:1241
input_constants::manual_selection
integer, parameter, public manual_selection
Definition input_constants.F:1241
input_constants::eri_operator_gaussian
integer, parameter, public eri_operator_gaussian
Definition input_constants.F:1247
input_constants::hf_model
integer, parameter, public hf_model
Definition input_constants.F:1135
input_constants::dmft_model
integer, parameter, public dmft_model
Definition input_constants.F:1135
input_constants::eri_method_gpw_ht
integer, parameter, public eri_method_gpw_ht
Definition input_constants.F:1245
input_constants::rsdft_model
integer, parameter, public rsdft_model
Definition input_constants.F:1135
input_constants::eri_operator_erfc
integer, parameter, public eri_operator_erfc
Definition input_constants.F:1247
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:1247
input_constants::eri_operator_coulomb
integer, parameter, public eri_operator_coulomb
Definition input_constants.F:1247
input_constants::eri_operator_yukawa
integer, parameter, public eri_operator_yukawa
Definition input_constants.F:1247
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:62
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_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::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:88
input_section_types::section_type
represent a section of the input file
Definition input_section_types.F:102