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, gto_cartesian, &
26 : gto_spherical, manual_selection, mao_projection, no_solver, qiskit_solver, &
27 : wannier_projection
28 : USE input_cp2k_loc, ONLY: create_localize_section
29 : USE input_cp2k_xc, ONLY: create_xc_section
30 : USE input_keyword_types, ONLY: keyword_create, &
31 : keyword_release, &
32 : keyword_type
33 : USE input_section_types, ONLY: section_add_keyword, &
34 : section_add_subsection, &
35 : section_create, &
36 : section_release, &
37 : section_type
38 : USE input_val_types, ONLY: char_t, &
39 : integer_t, &
40 : lchar_t, &
41 : logical_t, &
42 : real_t
43 : USE kinds, ONLY: dp
44 : USE qs_density_mixing_types, ONLY: create_mixing_section
45 : USE string_utilities, ONLY: s2a
46 : #include "./base/base_uses.f90"
47 :
48 : IMPLICIT NONE
49 : PRIVATE
50 :
51 : CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'input_cp2k_as'
52 :
53 : PUBLIC :: create_active_space_section
54 :
55 : CONTAINS
56 :
57 : ! **************************************************************************************************
58 : !> \brief Create CP2K input section for the calculation of an active space Hamiltonian
59 : !> \param section ...
60 : !> \par History:
61 : !> - Creation 06.04.2016
62 : !> \author JHU
63 : ! **************************************************************************************************
64 1481 : SUBROUTINE create_active_space_section(section)
65 :
66 : TYPE(section_type), POINTER :: section
67 :
68 : TYPE(keyword_type), POINTER :: keyword
69 : TYPE(section_type), POINTER :: print_key, subsection
70 :
71 1481 : CPASSERT(.NOT. ASSOCIATED(section))
72 :
73 : CALL section_create(section, __LOCATION__, name="ACTIVE_SPACE", &
74 : description="Define parameters and method to calculate an electronic active space", &
75 1481 : n_keywords=1, n_subsections=0, repeats=.FALSE.)
76 :
77 1481 : NULLIFY (keyword, subsection, print_key)
78 :
79 : CALL keyword_create(keyword, __LOCATION__, &
80 : name="_SECTION_PARAMETERS_", &
81 : description="Controls the activation of the ACTIVE_SPACE section", &
82 : usage="&ACTIVE_SPACE ON", &
83 : default_l_val=.FALSE., &
84 1481 : lone_keyword_l_val=.TRUE.)
85 1481 : CALL section_add_keyword(section, keyword)
86 1481 : CALL keyword_release(keyword)
87 :
88 : CALL keyword_create(keyword, __LOCATION__, name="ACTIVE_ELECTRONS", &
89 : description="The number of active electrons in the CAS space", &
90 1481 : usage="ACTIVE_ELECTRONS 4", n_var=1, default_i_val=-1, type_of_var=integer_t)
91 1481 : CALL section_add_keyword(section, keyword)
92 1481 : CALL keyword_release(keyword)
93 :
94 : CALL keyword_create(keyword, __LOCATION__, name="ACTIVE_ORBITALS", &
95 : description="The number of active orbitals defining the CAS space.", &
96 1481 : usage="ACTIVE_ORBITALS 2", n_var=1, default_i_val=-1, type_of_var=integer_t)
97 1481 : CALL section_add_keyword(section, keyword)
98 1481 : CALL keyword_release(keyword)
99 :
100 : CALL keyword_create(keyword, __LOCATION__, name="ACTIVE_ORBITAL_INDICES", &
101 : description="The indices of the active orbitals. Requires ORBITAL_SELECTION MANUAL! "// &
102 : "Need to be as many indices as active orbitals times the number of spin "// &
103 : "channels (2 if ROKS or UKS/LSD else 1). The indices refer to the canonical "// &
104 : "SCF orbitals ordered by energy: if the SCF orbitals are not canonical (e.g. OT), "// &
105 : "they are first rotated into canonical orbitals, so the indices do not refer to "// &
106 : "the original OT orbitals. With OT%ON_THE_FLY_LOC the indices refer to the "// &
107 : "localized orbitals.", &
108 : usage="ACTIVE_ORBITAL_INDICES 2 3 {...}", n_var=-1, default_i_vals=[-1], &
109 1481 : type_of_var=integer_t)
110 1481 : CALL section_add_keyword(section, keyword)
111 1481 : CALL keyword_release(keyword)
112 :
113 : CALL cp_print_key_section_create(print_key, __LOCATION__, "FCIDUMP", &
114 : description="Controls the writing of a file in FCIDUMP format.", &
115 1481 : print_level=high_print_level, filename="")
116 1481 : CALL section_add_subsection(section, print_key)
117 1481 : CALL section_release(print_key)
118 :
119 : CALL cp_print_key_section_create(print_key, __LOCATION__, "MOLDEN", &
120 : description="Writes the orbitals of the active space Hamiltonian in "// &
121 : "Molden format: the inactive orbitals first, then the active orbitals "// &
122 : "in the orbital order of the FCIDUMP file. These are exactly the "// &
123 : "orbitals used for the integrals, also for ORBITAL_SELECTION MANUAL.", &
124 1481 : print_level=high_print_level, filename="ACTIVE_SPACE")
125 : CALL keyword_create(keyword, __LOCATION__, name="UNIT", &
126 : description="Unit for coordinates and cell in the MOLDEN file.", &
127 : usage="UNIT ANGSTROM", &
128 : enum_c_vals=s2a("BOHR", "ANGSTROM"), &
129 : enum_desc=s2a("Write in Bohr (AU)", "Write in Angstrom"), &
130 : enum_i_vals=[1, 2], &
131 1481 : default_i_val=1)
132 1481 : CALL section_add_keyword(print_key, keyword)
133 1481 : CALL keyword_release(keyword)
134 : CALL keyword_create(keyword, __LOCATION__, name="WRITE_CELL", &
135 : description="Controls whether the [Cell] block is written to the MOLDEN file.", &
136 : usage="WRITE_CELL T", &
137 1481 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
138 1481 : CALL section_add_keyword(print_key, keyword)
139 1481 : CALL keyword_release(keyword)
140 : CALL keyword_create(keyword, __LOCATION__, name="WRITE_PSEUDO", &
141 : description="Controls whether the [Pseudo] block is written to the MOLDEN file.", &
142 : usage="WRITE_PSEUDO T", &
143 1481 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
144 1481 : CALL section_add_keyword(print_key, keyword)
145 1481 : CALL keyword_release(keyword)
146 : CALL keyword_create(keyword, __LOCATION__, name="MARK_GHOST", &
147 : description="Controls whether ghost atoms are marked in the [Atoms] block by "// &
148 : "setting their atomic number to zero.", &
149 : usage="MARK_GHOST T", &
150 1481 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
151 1481 : CALL section_add_keyword(print_key, keyword)
152 1481 : CALL keyword_release(keyword)
153 : CALL keyword_create(keyword, __LOCATION__, name="NDIGITS", &
154 : description="Specifies the number of significant digits retained. "// &
155 : "The default keeps full precision for use in other programs.", &
156 : usage="NDIGITS {int}", &
157 1481 : default_i_val=15)
158 1481 : CALL section_add_keyword(print_key, keyword)
159 1481 : CALL keyword_release(keyword)
160 : CALL keyword_create(keyword, __LOCATION__, name="GTO_KIND", &
161 : description="Representation of Gaussian-type orbitals", &
162 : default_i_val=gto_spherical, &
163 : enum_c_vals=s2a("CARTESIAN", "SPHERICAL"), &
164 : enum_desc=s2a( &
165 : "Cartesian Gaussian orbitals. Use with caution", &
166 : "Spherical Gaussian orbitals. Incompatible with VMD"), &
167 1481 : enum_i_vals=[gto_cartesian, gto_spherical])
168 1481 : CALL section_add_keyword(print_key, keyword)
169 1481 : CALL keyword_release(keyword)
170 1481 : CALL section_add_subsection(section, print_key)
171 1481 : CALL section_release(print_key)
172 :
173 : CALL keyword_create(keyword, __LOCATION__, name="ORBITAL_SELECTION", &
174 : description="Method used to select active space orbitals. CANONICAL and MANUAL "// &
175 : "use the canonical SCF orbitals unchanged; non-canonical SCF orbitals (e.g. "// &
176 : "from OT) are first rotated once into canonical orbitals, separately within the "// &
177 : "occupied and the unoccupied orbitals. Not done for ROKS and for OT%ON_THE_FLY_LOC, "// &
178 : "where CANONICAL is not possible.", &
179 : usage="ORBITAL_SELECTION CANONICAL", &
180 : default_i_val=casci_canonical, &
181 : enum_c_vals=s2a("CANONICAL", "WANNIER_PROJECTION", "MAO", "MANUAL"), &
182 : enum_i_vals=[casci_canonical, wannier_projection, mao_projection, manual_selection], &
183 : enum_desc=s2a("Select orbitals using energy ordering of canonical orbitals", &
184 : "Select orbitals from projected Wannier functions", &
185 : "Select orbitals from modified atomic orbitals", &
186 1481 : "Select canonical orbitals by their indices given in ACTIVE_ORBITAL_INDICES"))
187 :
188 1481 : CALL section_add_keyword(section, keyword)
189 1481 : CALL keyword_release(keyword)
190 :
191 : CALL keyword_create(keyword, __LOCATION__, name="SUBSPACE_ATOM", &
192 : description="Number of atom that defines the subspace to be projected on.", &
193 : usage="SUBSPACE_ATOM x", default_i_val=-1, &
194 1481 : type_of_var=integer_t)
195 1481 : CALL section_add_keyword(section, keyword)
196 1481 : CALL keyword_release(keyword)
197 :
198 : CALL keyword_create(keyword, __LOCATION__, name="SUBSPACE_SHELL", &
199 : description="Shell definition for subsapce.", &
200 : usage="SUBSPACE_SHELL 3d4s", default_c_val="X", &
201 1481 : type_of_var=char_t)
202 1481 : CALL section_add_keyword(section, keyword)
203 1481 : CALL keyword_release(keyword)
204 :
205 : CALL keyword_create(keyword, __LOCATION__, name="SCF_EMBEDDING", &
206 : description="Whether to turn on the self-consistent embedding scheme", &
207 1481 : default_l_val=.FALSE., lone_keyword_l_val=.FALSE.)
208 1481 : CALL section_add_keyword(section, keyword)
209 1481 : CALL keyword_release(keyword)
210 :
211 : CALL keyword_create(keyword, __LOCATION__, name="QCSCHEMA", &
212 : description="Name of the QCSchema file, may include a path", &
213 : usage="QCSCHEMA <FILENAME>", &
214 : type_of_var=lchar_t, repeats=.FALSE., &
215 1481 : default_lc_val="")
216 1481 : CALL section_add_keyword(section, keyword)
217 1481 : CALL keyword_release(keyword)
218 :
219 : CALL keyword_create(keyword, __LOCATION__, name="AS_SOLVER", &
220 : description="The active space solver for the embedding approach", &
221 : usage="AS_SOLVER FCI", &
222 : default_i_val=no_solver, &
223 : enum_c_vals=s2a("NONE", "QISKIT", "FCI"), &
224 : enum_i_vals=[no_solver, qiskit_solver, fci_solver], &
225 : enum_desc=s2a("NO solver, used to produce FCIDUMP/QCSchema files", &
226 : "QISKIT active space solver", &
227 1481 : "LibFCI full-CI active space solver"))
228 1481 : CALL section_add_keyword(section, keyword)
229 1481 : CALL keyword_release(keyword)
230 :
231 : CALL keyword_create(keyword, __LOCATION__, name="EPS_FCI", &
232 : description="Squared residual norm (energy variance) threshold, in hartree squared, "// &
233 : "for AS_SOLVER FCI. This controls the inner FCI solver, not the embedding iterations. "// &
234 : "Loose values can give inaccurate one-particle density matrices.", &
235 1481 : usage="EPS_FCI 1.0E-20", type_of_var=real_t, default_r_val=1.0E-20_dp)
236 1481 : CALL section_add_keyword(section, keyword)
237 1481 : CALL keyword_release(keyword)
238 :
239 : CALL keyword_create(keyword, __LOCATION__, name="EPS_ITER", &
240 : description="Energy convergence threshold of the DFT embedding scheme.", &
241 : usage="EPS_ITER 1.0E-6 ", type_of_var=real_t, &
242 1481 : default_r_val=1.0E-6_dp)
243 1481 : CALL section_add_keyword(section, keyword)
244 1481 : CALL keyword_release(keyword)
245 :
246 : CALL keyword_create(keyword, __LOCATION__, name="ALPHA", &
247 : description="Fraction of new density to be mixed with previous one in SCF embedding. "// &
248 : "Kept for backwards compatibility; prefer ACTIVE_SPACE%MIXING%ALPHA.", &
249 : usage="ALPHA 0.25", type_of_var=real_t, &
250 1481 : default_r_val=0.8_dp)
251 1481 : CALL section_add_keyword(section, keyword)
252 1481 : CALL keyword_release(keyword)
253 :
254 : CALL keyword_create(keyword, __LOCATION__, name="MAX_ITER", &
255 : description="Max number of iterations for the DFT embedding scheme.", &
256 : usage="MAX_ITER 50", type_of_var=integer_t, &
257 1481 : default_i_val=50)
258 1481 : CALL section_add_keyword(section, keyword)
259 1481 : CALL keyword_release(keyword)
260 :
261 1481 : CALL create_print_orb_section(subsection)
262 1481 : CALL section_add_subsection(section, subsection)
263 1481 : CALL section_release(subsection)
264 :
265 1481 : CALL create_eri_section(subsection)
266 1481 : CALL section_add_subsection(section, subsection)
267 1481 : CALL section_release(subsection)
268 :
269 1481 : CALL create_eri_gpw(subsection)
270 1481 : CALL section_add_subsection(section, subsection)
271 1481 : CALL section_release(subsection)
272 :
273 1481 : CALL create_localize_section(subsection)
274 1481 : CALL section_add_subsection(section, subsection)
275 1481 : CALL section_release(subsection)
276 :
277 1481 : CALL create_mixing_section(subsection, active_space=.TRUE.)
278 1481 : CALL section_add_subsection(section, subsection)
279 1481 : CALL section_release(subsection)
280 :
281 1481 : CALL create_socket_section(subsection)
282 1481 : CALL section_add_subsection(section, subsection)
283 1481 : CALL section_release(subsection)
284 :
285 1481 : CALL create_xc_section(subsection)
286 1481 : CALL section_add_subsection(section, subsection)
287 1481 : CALL section_release(subsection)
288 :
289 1481 : END SUBROUTINE create_active_space_section
290 :
291 : ! **************************************************************************************************
292 : !> \brief ...
293 : !> \param section ...
294 : ! **************************************************************************************************
295 1481 : SUBROUTINE create_socket_section(section)
296 : TYPE(section_type), POINTER :: section
297 :
298 : TYPE(keyword_type), POINTER :: keyword
299 :
300 1481 : CPASSERT(.NOT. ASSOCIATED(section))
301 : CALL section_create(section, __LOCATION__, name="SOCKET", &
302 : description="Parameters to set up the socket communicating to the external active space solver.", &
303 1481 : n_keywords=3, n_subsections=0, repeats=.FALSE.)
304 :
305 1481 : NULLIFY (keyword)
306 : CALL keyword_create(keyword, __LOCATION__, name="INET", &
307 : description="Use an INET socket rather than a UNIX socket.", &
308 : usage="INET <LOGICAL>", &
309 1481 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
310 1481 : CALL section_add_keyword(section, keyword)
311 1481 : CALL keyword_release(keyword)
312 :
313 : CALL keyword_create(keyword, __LOCATION__, name="PORT", &
314 : description="Port number for the socket client.", &
315 : usage="port <INTEGER>", &
316 1481 : default_i_val=12345)
317 1481 : CALL section_add_keyword(section, keyword)
318 1481 : CALL keyword_release(keyword)
319 :
320 : CALL keyword_create(keyword, __LOCATION__, name="HOST", &
321 : description="Host name for the socket client.", &
322 : usage="host <HOSTNAME>", &
323 1481 : default_c_val="embedding_socket")
324 1481 : CALL section_add_keyword(section, keyword)
325 1481 : CALL keyword_release(keyword)
326 :
327 1481 : END SUBROUTINE create_socket_section
328 :
329 : ! **************************************************************************************************
330 : !> \brief ...
331 : !> \param section ...
332 : ! **************************************************************************************************
333 1481 : SUBROUTINE create_print_orb_section(section)
334 : TYPE(section_type), POINTER :: section
335 :
336 : TYPE(keyword_type), POINTER :: keyword
337 :
338 1481 : CPASSERT(.NOT. ASSOCIATED(section))
339 : CALL section_create(section, __LOCATION__, name="PRINT_ORBITAL_CUBES", &
340 : description="Controls printing of active orbital cube files.", &
341 1481 : n_keywords=5, n_subsections=0, repeats=.FALSE.)
342 :
343 1481 : NULLIFY (keyword)
344 : CALL keyword_create(keyword, __LOCATION__, name="FILENAME", &
345 : description="Body of Filename for the cube files.", &
346 : usage="FILENAME {name}", default_c_val="ActiveOrbital", &
347 1481 : type_of_var=char_t)
348 1481 : CALL section_add_keyword(section, keyword)
349 1481 : CALL keyword_release(keyword)
350 :
351 : CALL keyword_create(keyword, __LOCATION__, name="ALIST", &
352 : description="List of alpha orbitals to be printed. -1 defaults to all values", &
353 : usage="ALIST {1 2 3 ...}", n_var=-1, default_i_vals=[-1], &
354 1481 : lone_keyword_i_val=-1, type_of_var=integer_t)
355 1481 : CALL section_add_keyword(section, keyword)
356 1481 : CALL keyword_release(keyword)
357 :
358 : CALL keyword_create(keyword, __LOCATION__, name="BLIST", &
359 : description="List of beta orbitals to be printed. -1 defaults to all values", &
360 : usage="BLIST {1 2 3 ...}", n_var=-1, default_i_vals=[-1], &
361 1481 : lone_keyword_i_val=-1, type_of_var=integer_t)
362 1481 : CALL section_add_keyword(section, keyword)
363 1481 : CALL keyword_release(keyword)
364 :
365 : CALL keyword_create(keyword, __LOCATION__, name="STRIDE", &
366 : description="The stride (X,Y,Z) used to write the cube file"// &
367 : " (larger values result in smaller cube files)."// &
368 : " You can provide 3 numbers (for X,Y,Z) or 1 number valid for all components", &
369 : usage="STRIDE {2 2 2}", n_var=-1, default_i_vals=[2, 2, 2], &
370 1481 : type_of_var=integer_t)
371 1481 : CALL section_add_keyword(section, keyword)
372 1481 : CALL keyword_release(keyword)
373 :
374 : CALL keyword_create(keyword, __LOCATION__, name="STOP_AFTER_CUBES", &
375 : description="Whether to stop the computation after printing the cubes.", &
376 1481 : default_l_val=.FALSE., lone_keyword_l_val=.FALSE.)
377 1481 : CALL section_add_keyword(section, keyword)
378 1481 : CALL keyword_release(keyword)
379 :
380 1481 : END SUBROUTINE create_print_orb_section
381 :
382 : ! **************************************************************************************************
383 : !> \brief ...
384 : !> \param section ...
385 : ! **************************************************************************************************
386 1481 : SUBROUTINE create_eri_section(section)
387 : TYPE(section_type), POINTER :: section
388 :
389 : TYPE(keyword_type), POINTER :: keyword
390 :
391 1481 : CPASSERT(.NOT. ASSOCIATED(section))
392 : CALL section_create(section, __LOCATION__, name="ERI", &
393 : description="Parameters for the electron repulsion integrals.", &
394 1481 : n_keywords=5, n_subsections=0, repeats=.FALSE.)
395 :
396 1481 : NULLIFY (keyword)
397 : CALL keyword_create(keyword, __LOCATION__, name="METHOD", &
398 : description="Method used in ERI calculation.", &
399 : usage="METHOD FULL_GPW", &
400 : enum_c_vals=s2a("FULL_GPW", "GPW_HALF_TRANSFORM"), &
401 : enum_i_vals=[eri_method_full_gpw, eri_method_gpw_ht], &
402 : enum_desc=s2a("Use the GPW approach with MOs", &
403 : "Use the GPW approach for half-transformed MO ERIs"), &
404 1481 : default_i_val=eri_method_full_gpw)
405 1481 : CALL section_add_keyword(section, keyword)
406 1481 : CALL keyword_release(keyword)
407 :
408 : CALL keyword_create(keyword, __LOCATION__, name="OPERATOR", &
409 : description="Operator used in ERI calculation.", &
410 : usage="OPERATOR LONGRANGE", &
411 : enum_c_vals=s2a("COULOMB", "YUKAWA", "LONGRANGE", &
412 : "SHORTRANGE", "GAUSSIAN", "TRUNCATED", "LR_TRUNC"), &
413 : enum_i_vals=[eri_operator_coulomb, eri_operator_yukawa, &
414 : eri_operator_erf, eri_operator_erfc, eri_operator_gaussian, &
415 : eri_operator_trunc, eri_operator_lr_trunc], &
416 : enum_desc=s2a("Coulomb operator: $\frac{1}{r}$", &
417 : "Yukawa operator: $\frac{\exp{(-\omega \cdot r)}}{r}$", &
418 : "Longrange operator: $\frac{\mathrm{erf}(\omega \cdot r)}{r}$", &
419 : "Shortrange operator: $\frac{\mathrm{erfc}(\omega \cdot r)}{r}$", &
420 : "Gaussian operator: exp(-omega*R2)/R", &
421 : "Truncated Coulomb operator: $\frac{1}{r} \text{ if } (r \lt R_c) \text{ else } 0$", &
422 : "Truncated longrange operator: "// &
423 : "$\frac{\mathrm{erf}(\omega \cdot r)}{r} \text{ if } (r \lt R_c) \text{ else } 0$"), &
424 1481 : default_i_val=eri_operator_coulomb)
425 1481 : CALL section_add_keyword(section, keyword)
426 1481 : CALL keyword_release(keyword)
427 :
428 : CALL keyword_create(keyword, __LOCATION__, name="PERIODICITY", &
429 : description="Periodicity used for operators in ERI calclulation.", &
430 : usage="PERIODICITY 1 1 1", n_var=-1, default_i_vals=[0, 0, 0], &
431 1481 : type_of_var=integer_t)
432 1481 : CALL section_add_keyword(section, keyword)
433 1481 : CALL keyword_release(keyword)
434 :
435 : CALL keyword_create(keyword, __LOCATION__, name="OMEGA", &
436 : description="Range-separation parameter $\omega$ for ERI operator.", &
437 : usage="OMEGA 0.25", type_of_var=real_t, &
438 1481 : default_r_val=0.4_dp)
439 1481 : CALL section_add_keyword(section, keyword)
440 1481 : CALL keyword_release(keyword)
441 :
442 : CALL keyword_create(keyword, __LOCATION__, name="CUTOFF_RADIUS", &
443 : description="Cutoff radius (in Angstroms) $R_c$ for the truncated "// &
444 : "$\frac{1}{r}$ and longrange potentials. "// &
445 : "Only valid when doing truncated calculations.", &
446 : usage="CUTOFF_RADIUS 10.0", type_of_var=real_t, &
447 1481 : unit_str="angstrom", default_r_val=0.0_dp)
448 1481 : CALL section_add_keyword(section, keyword)
449 1481 : CALL keyword_release(keyword)
450 :
451 : CALL keyword_create( &
452 : keyword, __LOCATION__, name="EPS_INTEGRAL", &
453 : description="Accuracy of ERIs that will be stored.", &
454 : usage="EPS_INTEGRAL 1.0E-10 ", type_of_var=real_t, &
455 1481 : default_r_val=1.0E-12_dp)
456 1481 : CALL section_add_keyword(section, keyword)
457 1481 : CALL keyword_release(keyword)
458 :
459 1481 : END SUBROUTINE create_eri_section
460 :
461 : ! **************************************************************************************************
462 : !> \brief ...
463 : !> \param section ...
464 : ! **************************************************************************************************
465 1481 : SUBROUTINE create_eri_gpw(section)
466 : TYPE(section_type), POINTER :: section
467 :
468 : TYPE(keyword_type), POINTER :: keyword
469 :
470 1481 : CPASSERT(.NOT. ASSOCIATED(section))
471 : CALL section_create(section, __LOCATION__, name="ERI_GPW", &
472 : description="Parameters for the GPW approach to electron repulsion integrals.", &
473 1481 : n_keywords=5, n_subsections=0, repeats=.FALSE.)
474 :
475 1481 : NULLIFY (keyword)
476 : CALL keyword_create(keyword, __LOCATION__, name="EPS_GRID", &
477 : description="Determines a threshold for the GPW based integration", &
478 : usage="EPS_GRID 1.0E-9 ", type_of_var=real_t, &
479 1481 : default_r_val=1.0E-8_dp)
480 1481 : CALL section_add_keyword(section, keyword)
481 1481 : CALL keyword_release(keyword)
482 :
483 : CALL keyword_create(keyword, __LOCATION__, name="EPS_FILTER", &
484 : description="Determines a threshold for the sparse matrix multiplications if METHOD "// &
485 : "GPW_HALF_TRANSFORM is used", &
486 : usage="EPS_FILTER 1.0E-9 ", type_of_var=real_t, &
487 1481 : default_r_val=1.0E-9_dp)
488 1481 : CALL section_add_keyword(section, keyword)
489 1481 : CALL keyword_release(keyword)
490 :
491 : CALL keyword_create(keyword, __LOCATION__, name="CUTOFF", &
492 : description="The cutoff of the finest grid level in the GPW integration.", &
493 : usage="CUTOFF 300", type_of_var=real_t, &
494 1481 : default_r_val=300.0_dp)
495 1481 : CALL section_add_keyword(section, keyword)
496 1481 : CALL keyword_release(keyword)
497 :
498 : CALL keyword_create(keyword, __LOCATION__, name="REL_CUTOFF", &
499 : variants=["RELATIVE_CUTOFF"], &
500 : description="Determines the grid at which a Gaussian is mapped.", &
501 : usage="REL_CUTOFF 50", type_of_var=real_t, &
502 2962 : default_r_val=50.0_dp)
503 1481 : CALL section_add_keyword(section, keyword)
504 1481 : CALL keyword_release(keyword)
505 :
506 : CALL keyword_create(keyword, __LOCATION__, name="STORE_WFN", &
507 : variants=["STORE_WAVEFUNCTION"], &
508 : description="Store wavefunction in real space representation for integration.", &
509 : usage="STORE_WFN T", type_of_var=logical_t, &
510 2962 : default_l_val=.TRUE., lone_keyword_l_val=.TRUE.)
511 1481 : CALL section_add_keyword(section, keyword)
512 1481 : CALL keyword_release(keyword)
513 :
514 : CALL keyword_create(keyword, __LOCATION__, name="GROUP_SIZE", &
515 : description="Sets the size of a subgroup for ERI calculation, "// &
516 : "each of which with a full set of work grids, arrays or orbitals "// &
517 : "depending on the method of grids (work grids, arrays, orbitals). "// &
518 : "Small numbers reduce communication but increase the memory demands. "// &
519 : "A negative number indicates all processes (default).", &
520 : usage="GROUP_SIZE 2", type_of_var=integer_t, &
521 1481 : default_i_val=-1)
522 1481 : CALL section_add_keyword(section, keyword)
523 1481 : CALL keyword_release(keyword)
524 :
525 : CALL keyword_create(keyword, __LOCATION__, name="PRINT_LEVEL", &
526 : variants=["IOLEVEL"], &
527 : description="How much output is written by the individual groups.", &
528 : usage="PRINT_LEVEL HIGH", &
529 : default_i_val=silent_print_level, enum_c_vals= &
530 : s2a("SILENT", "LOW", "MEDIUM", "HIGH", "DEBUG"), &
531 : enum_desc=s2a("Almost no output", &
532 : "Little output", "Quite some output", "Lots of output", &
533 : "Everything is written out, useful for debugging purposes only"), &
534 : enum_i_vals=[silent_print_level, low_print_level, medium_print_level, &
535 2962 : high_print_level, debug_print_level])
536 1481 : CALL section_add_keyword(section, keyword)
537 1481 : CALL keyword_release(keyword)
538 :
539 1481 : END SUBROUTINE create_eri_gpw
540 :
541 : END MODULE input_cp2k_as
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