Line data Source code
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 : ! **************************************************************************************************
15 : MODULE 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, fci_solver, gaussian, manual_selection, &
26 : mao_projection, 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 qs_density_mixing_types, ONLY: create_mixing_section
44 : USE string_utilities, ONLY: s2a
45 : #include "./base/base_uses.f90"
46 :
47 : IMPLICIT NONE
48 : PRIVATE
49 :
50 : CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'input_cp2k_as'
51 :
52 : PUBLIC :: create_active_space_section
53 :
54 : CONTAINS
55 :
56 : ! **************************************************************************************************
57 : !> \brief Create CP2K input section for the calculation of an active space Hamiltonian
58 : !> \param section ...
59 : !> \par History:
60 : !> - Creation 06.04.2016
61 : !> \author JHU
62 : ! **************************************************************************************************
63 10278 : SUBROUTINE create_active_space_section(section)
64 :
65 : TYPE(section_type), POINTER :: section
66 :
67 : TYPE(keyword_type), POINTER :: keyword
68 : TYPE(section_type), POINTER :: print_key, subsection
69 :
70 10278 : CPASSERT(.NOT. ASSOCIATED(section))
71 :
72 : CALL section_create(section, __LOCATION__, name="ACTIVE_SPACE", &
73 : description="Define parameters and method to calculate an electronic active space", &
74 10278 : n_keywords=1, n_subsections=0, repeats=.FALSE.)
75 :
76 10278 : NULLIFY (keyword, subsection, print_key)
77 :
78 : CALL keyword_create(keyword, __LOCATION__, &
79 : name="_SECTION_PARAMETERS_", &
80 : description="Controls the activation of the ACTIVE_SPACE section", &
81 : usage="&ACTIVE_SPACE ON", &
82 : default_l_val=.FALSE., &
83 10278 : lone_keyword_l_val=.TRUE.)
84 10278 : CALL section_add_keyword(section, keyword)
85 10278 : CALL keyword_release(keyword)
86 :
87 : CALL keyword_create(keyword, __LOCATION__, name="ACTIVE_ELECTRONS", &
88 : description="The number of active electrons in the CAS space", &
89 10278 : usage="ACTIVE_ELECTRONS 4", n_var=1, default_i_val=-1, type_of_var=integer_t)
90 10278 : CALL section_add_keyword(section, keyword)
91 10278 : CALL keyword_release(keyword)
92 :
93 : CALL keyword_create(keyword, __LOCATION__, name="ACTIVE_ORBITALS", &
94 : description="The number of active orbitals defining the CAS space.", &
95 10278 : usage="ACTIVE_ORBITALS 2", n_var=1, default_i_val=-1, type_of_var=integer_t)
96 10278 : CALL section_add_keyword(section, keyword)
97 10278 : CALL keyword_release(keyword)
98 :
99 : CALL keyword_create(keyword, __LOCATION__, name="ACTIVE_ORBITAL_INDICES", &
100 : description="The indices of the active orbitals. Requires ORBITAL_SELECTION MANUAL! "// &
101 : "Need to be as many indices as active orbitals times the number of spin "// &
102 : "channels (2 if ROKS or UKS/LSD else 1).", &
103 : usage="ACTIVE_ORBITAL_INDICES 2 3 {...}", n_var=-1, default_i_vals=[-1], &
104 10278 : type_of_var=integer_t)
105 10278 : CALL section_add_keyword(section, keyword)
106 10278 : CALL keyword_release(keyword)
107 :
108 : CALL cp_print_key_section_create(print_key, __LOCATION__, "FCIDUMP", &
109 : description="Controls the writing of a file in FCIDUMP format.", &
110 10278 : print_level=high_print_level, filename="")
111 10278 : CALL section_add_subsection(section, print_key)
112 10278 : CALL section_release(print_key)
113 :
114 : CALL keyword_create(keyword, __LOCATION__, name="ORBITAL_SELECTION", &
115 : description="Method used to select active space orbitals.", &
116 : usage="ORBITAL_SELECTION CANONICAL", &
117 : default_i_val=casci_canonical, &
118 : enum_c_vals=s2a("CANONICAL", "WANNIER_PROJECTION", "MAO", "MANUAL"), &
119 : enum_i_vals=[casci_canonical, wannier_projection, mao_projection, manual_selection], &
120 : enum_desc=s2a("Select orbitals using energy ordering of canoncial orbitals", &
121 : "Select orbitals from projected Wannier functions", &
122 : "Select orbitals from modified atomic orbitals", &
123 10278 : "Select orbitals manually via ACTIVE_ORBITAL_INDICES"))
124 :
125 10278 : CALL section_add_keyword(section, keyword)
126 10278 : CALL keyword_release(keyword)
127 :
128 : CALL keyword_create(keyword, __LOCATION__, name="SUBSPACE_ATOM", &
129 : description="Number of atom that defines the subspace to be projected on.", &
130 : usage="SUBSPACE_ATOM x", default_i_val=-1, &
131 10278 : type_of_var=integer_t)
132 10278 : CALL section_add_keyword(section, keyword)
133 10278 : CALL keyword_release(keyword)
134 :
135 : CALL keyword_create(keyword, __LOCATION__, name="SUBSPACE_SHELL", &
136 : description="Shell definition for subsapce.", &
137 : usage="SUBSPACE_SHELL 3d4s", default_c_val="X", &
138 10278 : type_of_var=char_t)
139 10278 : CALL section_add_keyword(section, keyword)
140 10278 : CALL keyword_release(keyword)
141 :
142 : CALL keyword_create(keyword, __LOCATION__, name="SCF_EMBEDDING", &
143 : description="Whether to turn on the self-consistent embedding scheme", &
144 10278 : default_l_val=.FALSE., lone_keyword_l_val=.FALSE.)
145 10278 : CALL section_add_keyword(section, keyword)
146 10278 : CALL keyword_release(keyword)
147 :
148 : CALL keyword_create(keyword, __LOCATION__, name="QCSCHEMA", &
149 : description="Name of the QCSchema file, may include a path", &
150 : usage="QCSCHEMA <FILENAME>", &
151 : type_of_var=lchar_t, repeats=.FALSE., &
152 10278 : default_lc_val="")
153 10278 : CALL section_add_keyword(section, keyword)
154 10278 : CALL keyword_release(keyword)
155 :
156 : CALL keyword_create(keyword, __LOCATION__, name="AS_SOLVER", &
157 : description="The active space solver for the embedding approach", &
158 : usage="AS_SOLVER FCI", &
159 : default_i_val=no_solver, &
160 : enum_c_vals=s2a("NONE", "QISKIT", "FCI"), &
161 : enum_i_vals=[no_solver, qiskit_solver, fci_solver], &
162 : enum_desc=s2a("NO solver, used to produce FCIDUMP/QCSchema files", &
163 : "QISKIT active space solver", &
164 10278 : "LibFCI full-CI active space solver"))
165 10278 : CALL section_add_keyword(section, keyword)
166 10278 : CALL keyword_release(keyword)
167 :
168 : CALL keyword_create(keyword, __LOCATION__, name="EPS_ITER", &
169 : description="Energy convergence threshold of the DFT embedding scheme.", &
170 : usage="EPS_ITER 1.0E-6 ", type_of_var=real_t, &
171 10278 : default_r_val=1.0E-6_dp)
172 10278 : CALL section_add_keyword(section, keyword)
173 10278 : CALL keyword_release(keyword)
174 :
175 : CALL keyword_create(keyword, __LOCATION__, name="ALPHA", &
176 : description="Fraction of new density to be mixed with previous one in SCF embedding. "// &
177 : "Kept for backwards compatibility; prefer ACTIVE_SPACE%MIXING%ALPHA.", &
178 : usage="ALPHA 0.25", type_of_var=real_t, &
179 10278 : default_r_val=0.8_dp)
180 10278 : CALL section_add_keyword(section, keyword)
181 10278 : CALL keyword_release(keyword)
182 :
183 : CALL keyword_create(keyword, __LOCATION__, name="MAX_ITER", &
184 : description="Max number of iterations for the DFT embedding scheme.", &
185 : usage="MAX_ITER 50", type_of_var=integer_t, &
186 10278 : default_i_val=50)
187 10278 : CALL section_add_keyword(section, keyword)
188 10278 : CALL keyword_release(keyword)
189 :
190 10278 : CALL create_print_orb_section(subsection)
191 10278 : CALL section_add_subsection(section, subsection)
192 10278 : CALL section_release(subsection)
193 :
194 10278 : CALL create_eri_section(subsection)
195 10278 : CALL section_add_subsection(section, subsection)
196 10278 : CALL section_release(subsection)
197 :
198 10278 : CALL create_eri_gpw(subsection)
199 10278 : CALL section_add_subsection(section, subsection)
200 10278 : CALL section_release(subsection)
201 :
202 10278 : CALL create_localize_section(subsection)
203 10278 : CALL section_add_subsection(section, subsection)
204 10278 : CALL section_release(subsection)
205 :
206 10278 : CALL create_mixing_section(subsection)
207 10278 : CALL section_add_subsection(section, subsection)
208 10278 : CALL section_release(subsection)
209 :
210 10278 : CALL create_socket_section(subsection)
211 10278 : CALL section_add_subsection(section, subsection)
212 10278 : CALL section_release(subsection)
213 :
214 10278 : CALL create_xc_section(subsection)
215 10278 : CALL section_add_subsection(section, subsection)
216 10278 : CALL section_release(subsection)
217 :
218 10278 : END SUBROUTINE create_active_space_section
219 :
220 : ! **************************************************************************************************
221 : !> \brief ...
222 : !> \param section ...
223 : ! **************************************************************************************************
224 10278 : SUBROUTINE create_socket_section(section)
225 : TYPE(section_type), POINTER :: section
226 :
227 : TYPE(keyword_type), POINTER :: keyword
228 :
229 10278 : CPASSERT(.NOT. ASSOCIATED(section))
230 : CALL section_create(section, __LOCATION__, name="SOCKET", &
231 : description="Parameters to set up the socket communicating to the external active space solver.", &
232 10278 : n_keywords=3, n_subsections=0, repeats=.FALSE.)
233 :
234 10278 : NULLIFY (keyword)
235 : CALL keyword_create(keyword, __LOCATION__, name="INET", &
236 : description="Use an INET socket rather than a UNIX socket.", &
237 : usage="INET <LOGICAL>", &
238 10278 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
239 10278 : CALL section_add_keyword(section, keyword)
240 10278 : CALL keyword_release(keyword)
241 :
242 : CALL keyword_create(keyword, __LOCATION__, name="PORT", &
243 : description="Port number for the socket client.", &
244 : usage="port <INTEGER>", &
245 10278 : default_i_val=12345)
246 10278 : CALL section_add_keyword(section, keyword)
247 10278 : CALL keyword_release(keyword)
248 :
249 : CALL keyword_create(keyword, __LOCATION__, name="HOST", &
250 : description="Host name for the socket client.", &
251 : usage="host <HOSTNAME>", &
252 10278 : default_c_val="embedding_socket")
253 10278 : CALL section_add_keyword(section, keyword)
254 10278 : CALL keyword_release(keyword)
255 :
256 10278 : END SUBROUTINE create_socket_section
257 :
258 : ! **************************************************************************************************
259 : !> \brief ...
260 : !> \param section ...
261 : ! **************************************************************************************************
262 10278 : SUBROUTINE create_print_orb_section(section)
263 : TYPE(section_type), POINTER :: section
264 :
265 : TYPE(keyword_type), POINTER :: keyword
266 :
267 10278 : CPASSERT(.NOT. ASSOCIATED(section))
268 : CALL section_create(section, __LOCATION__, name="PRINT_ORBITAL_CUBES", &
269 : description="Controls printing of active orbital cube files.", &
270 10278 : n_keywords=5, n_subsections=0, repeats=.FALSE.)
271 :
272 10278 : NULLIFY (keyword)
273 : CALL keyword_create(keyword, __LOCATION__, name="FILENAME", &
274 : description="Body of Filename for the cube files.", &
275 : usage="FILENAME {name}", default_c_val="ActiveOrbital", &
276 10278 : type_of_var=char_t)
277 10278 : CALL section_add_keyword(section, keyword)
278 10278 : CALL keyword_release(keyword)
279 :
280 : CALL keyword_create(keyword, __LOCATION__, name="ALIST", &
281 : description="List of alpha orbitals to be printed. -1 defaults to all values", &
282 : usage="ALIST {1 2 3 ...}", n_var=-1, default_i_vals=[-1], &
283 10278 : lone_keyword_i_val=-1, type_of_var=integer_t)
284 10278 : CALL section_add_keyword(section, keyword)
285 10278 : CALL keyword_release(keyword)
286 :
287 : CALL keyword_create(keyword, __LOCATION__, name="BLIST", &
288 : description="List of beta orbitals to be printed. -1 defaults to all values", &
289 : usage="BLIST {1 2 3 ...}", n_var=-1, default_i_vals=[-1], &
290 10278 : lone_keyword_i_val=-1, type_of_var=integer_t)
291 10278 : CALL section_add_keyword(section, keyword)
292 10278 : CALL keyword_release(keyword)
293 :
294 : CALL keyword_create(keyword, __LOCATION__, name="STRIDE", &
295 : description="The stride (X,Y,Z) used to write the cube file"// &
296 : " (larger values result in smaller cube files)."// &
297 : " You can provide 3 numbers (for X,Y,Z) or 1 number valid for all components", &
298 : usage="STRIDE {2 2 2}", n_var=-1, default_i_vals=[2, 2, 2], &
299 10278 : type_of_var=integer_t)
300 10278 : CALL section_add_keyword(section, keyword)
301 10278 : CALL keyword_release(keyword)
302 :
303 : CALL keyword_create(keyword, __LOCATION__, name="STOP_AFTER_CUBES", &
304 : description="Whether to stop the computation after printing the cubes.", &
305 10278 : default_l_val=.FALSE., lone_keyword_l_val=.FALSE.)
306 10278 : CALL section_add_keyword(section, keyword)
307 10278 : CALL keyword_release(keyword)
308 :
309 10278 : END SUBROUTINE create_print_orb_section
310 :
311 : ! **************************************************************************************************
312 : !> \brief ...
313 : !> \param section ...
314 : ! **************************************************************************************************
315 10278 : SUBROUTINE create_eri_section(section)
316 : TYPE(section_type), POINTER :: section
317 :
318 : TYPE(keyword_type), POINTER :: keyword
319 :
320 10278 : CPASSERT(.NOT. ASSOCIATED(section))
321 : CALL section_create(section, __LOCATION__, name="ERI", &
322 : description="Parameters for the electron repulsion integrals.", &
323 10278 : n_keywords=5, n_subsections=0, repeats=.FALSE.)
324 :
325 10278 : NULLIFY (keyword)
326 : CALL keyword_create(keyword, __LOCATION__, name="METHOD", &
327 : description="Method used in ERI calculation.", &
328 : usage="METHOD FULL_GPW", &
329 : enum_c_vals=s2a("FULL_GPW", "GPW_HALF_TRANSFORM"), &
330 : enum_i_vals=[eri_method_full_gpw, eri_method_gpw_ht], &
331 : enum_desc=s2a("Use the GPW approach with MOs", &
332 : "Use the GPW approach for half-transformed MO ERIs"), &
333 10278 : default_i_val=eri_method_full_gpw)
334 10278 : CALL section_add_keyword(section, keyword)
335 10278 : CALL keyword_release(keyword)
336 :
337 : CALL keyword_create(keyword, __LOCATION__, name="OPERATOR", &
338 : description="Operator used in ERI calculation.", &
339 : usage="OPERATOR LONGRANGE", &
340 : enum_c_vals=s2a("COULOMB", "YUKAWA", "LONGRANGE", &
341 : "SHORTRANGE", "GAUSSIAN", "TRUNCATED", "LR_TRUNC"), &
342 : enum_i_vals=[eri_operator_coulomb, eri_operator_yukawa, &
343 : eri_operator_erf, eri_operator_erfc, eri_operator_gaussian, &
344 : eri_operator_trunc, eri_operator_lr_trunc], &
345 : enum_desc=s2a("Coulomb operator: 1/r", &
346 : "Yukawa operator: exp(-omega*R)/R", &
347 : "Longrange operator: erf(omega*R)/R", &
348 : "Shortrange operator: erfc(omega*R)/R", &
349 : "Gaussian operator: exp(-omega*R2)/R", &
350 : "Truncated Coulomb operator: if (R < R_c) 1/R else 0)", &
351 : "Truncated longrange operator: if (R < R_c) erf(omega*R)/R else 0"), &
352 10278 : default_i_val=eri_operator_coulomb)
353 10278 : CALL section_add_keyword(section, keyword)
354 10278 : CALL keyword_release(keyword)
355 :
356 : CALL keyword_create(keyword, __LOCATION__, name="PERIODICITY", &
357 : description="Periodicity used for operators in ERI calclulation.", &
358 : usage="PERIODICITY 1 1 1", n_var=-1, default_i_vals=[0, 0, 0], &
359 10278 : type_of_var=integer_t)
360 10278 : CALL section_add_keyword(section, keyword)
361 10278 : CALL keyword_release(keyword)
362 :
363 : CALL keyword_create(keyword, __LOCATION__, name="OMEGA", &
364 : description="Range-separation parameter for ERI operator.", &
365 : usage="OMEGA 0.25", type_of_var=real_t, &
366 10278 : default_r_val=0.4_dp)
367 10278 : CALL section_add_keyword(section, keyword)
368 10278 : CALL keyword_release(keyword)
369 :
370 : CALL keyword_create(keyword, __LOCATION__, name="CUTOFF_RADIUS", &
371 : description="Cutoff radius (in Angstroms) for the truncated 1/r and "// &
372 : "longrange potentials. "// &
373 : "Only valid when doing truncated calculations.", &
374 : usage="CUTOFF_RADIUS 10.0", type_of_var=real_t, &
375 10278 : unit_str="angstrom", default_r_val=0.0_dp)
376 10278 : CALL section_add_keyword(section, keyword)
377 10278 : CALL keyword_release(keyword)
378 :
379 : CALL keyword_create( &
380 : keyword, __LOCATION__, name="EPS_INTEGRAL", &
381 : description="Accuracy of ERIs that will be stored.", &
382 : usage="EPS_INTEGRAL 1.0E-10 ", type_of_var=real_t, &
383 10278 : default_r_val=1.0E-12_dp)
384 10278 : CALL section_add_keyword(section, keyword)
385 10278 : CALL keyword_release(keyword)
386 :
387 10278 : END SUBROUTINE create_eri_section
388 :
389 : ! **************************************************************************************************
390 : !> \brief ...
391 : !> \param section ...
392 : ! **************************************************************************************************
393 10278 : SUBROUTINE create_eri_gpw(section)
394 : TYPE(section_type), POINTER :: section
395 :
396 : TYPE(keyword_type), POINTER :: keyword
397 :
398 10278 : CPASSERT(.NOT. ASSOCIATED(section))
399 : CALL section_create(section, __LOCATION__, name="ERI_GPW", &
400 : description="Parameters for the GPW approach to electron repulsion integrals.", &
401 10278 : n_keywords=5, n_subsections=0, repeats=.FALSE.)
402 :
403 10278 : NULLIFY (keyword)
404 : CALL keyword_create(keyword, __LOCATION__, name="EPS_GRID", &
405 : description="Determines a threshold for the GPW based integration", &
406 : usage="EPS_GRID 1.0E-9 ", type_of_var=real_t, &
407 10278 : default_r_val=1.0E-8_dp)
408 10278 : CALL section_add_keyword(section, keyword)
409 10278 : CALL keyword_release(keyword)
410 :
411 : CALL keyword_create(keyword, __LOCATION__, name="EPS_FILTER", &
412 : description="Determines a threshold for the sparse matrix multiplications if METHOD "// &
413 : "GPW_HALF_TRANSFORM is used", &
414 : usage="EPS_FILTER 1.0E-9 ", type_of_var=real_t, &
415 10278 : default_r_val=1.0E-9_dp)
416 10278 : CALL section_add_keyword(section, keyword)
417 10278 : CALL keyword_release(keyword)
418 :
419 : CALL keyword_create(keyword, __LOCATION__, name="CUTOFF", &
420 : description="The cutoff of the finest grid level in the GPW integration.", &
421 : usage="CUTOFF 300", type_of_var=real_t, &
422 10278 : default_r_val=300.0_dp)
423 10278 : CALL section_add_keyword(section, keyword)
424 10278 : CALL keyword_release(keyword)
425 :
426 : CALL keyword_create(keyword, __LOCATION__, name="REL_CUTOFF", &
427 : variants=["RELATIVE_CUTOFF"], &
428 : description="Determines the grid at which a Gaussian is mapped.", &
429 : usage="REL_CUTOFF 50", type_of_var=real_t, &
430 20556 : default_r_val=50.0_dp)
431 10278 : CALL section_add_keyword(section, keyword)
432 10278 : CALL keyword_release(keyword)
433 :
434 : CALL keyword_create(keyword, __LOCATION__, name="STORE_WFN", &
435 : variants=["STORE_WAVEFUNCTION"], &
436 : description="Store wavefunction in real space representation for integration.", &
437 : usage="STORE_WFN T", type_of_var=logical_t, &
438 20556 : default_l_val=.TRUE., lone_keyword_l_val=.TRUE.)
439 10278 : CALL section_add_keyword(section, keyword)
440 10278 : CALL keyword_release(keyword)
441 :
442 : CALL keyword_create(keyword, __LOCATION__, name="GROUP_SIZE", &
443 : description="Sets the size of a subgroup for ERI calculation, "// &
444 : "each of which with a full set of work grids, arrays or orbitals "// &
445 : "depending on the method of grids (work grids, arrays, orbitals). "// &
446 : "Small numbers reduce communication but increase the memory demands. "// &
447 : "A negative number indicates all processes (default).", &
448 : usage="GROUP_SIZE 2", type_of_var=integer_t, &
449 10278 : default_i_val=-1)
450 10278 : CALL section_add_keyword(section, keyword)
451 10278 : CALL keyword_release(keyword)
452 :
453 : CALL keyword_create(keyword, __LOCATION__, name="PRINT_LEVEL", &
454 : variants=["IOLEVEL"], &
455 : description="How much output is written by the individual groups.", &
456 : usage="PRINT_LEVEL HIGH", &
457 : default_i_val=silent_print_level, enum_c_vals= &
458 : s2a("SILENT", "LOW", "MEDIUM", "HIGH", "DEBUG"), &
459 : enum_desc=s2a("Almost no output", &
460 : "Little output", "Quite some output", "Lots of output", &
461 : "Everything is written out, useful for debugging purposes only"), &
462 : enum_i_vals=[silent_print_level, low_print_level, medium_print_level, &
463 20556 : high_print_level, debug_print_level])
464 10278 : CALL section_add_keyword(section, keyword)
465 10278 : CALL keyword_release(keyword)
466 :
467 10278 : END SUBROUTINE create_eri_gpw
468 :
469 : END MODULE input_cp2k_as
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