1!--------------------------------------------------------------------------------------------------! 2! CP2K: A general program to perform molecular dynamics simulations ! 3! Copyright (C) 2000 - 2020 CP2K developers group ! 4!--------------------------------------------------------------------------------------------------! 5 6! ************************************************************************************************** 7!> \brief builds the input structure for the ATOM module 8!> \author jgh 9! ************************************************************************************************** 10MODULE input_cp2k_atom 11 USE cp_output_handling, ONLY: cp_print_key_section_create,& 12 debug_print_level,& 13 high_print_level,& 14 medium_print_level,& 15 silent_print_level 16 USE input_constants, ONLY: & 17 atom_basis_run, atom_energy_run, atom_no_run, atom_pseudo_run, barrier_conf, & 18 contracted_gto, do_analytic, do_dkh0_atom, do_dkh1_atom, do_dkh2_atom, do_dkh3_atom, & 19 do_gapw_gcs, do_gapw_gct, do_gapw_log, do_nonrel_atom, do_numeric, do_rhf_atom, & 20 do_rks_atom, do_rohf_atom, do_sczoramp_atom, do_semi_analytic, do_uhf_atom, do_uks_atom, & 21 do_zoramp_atom, ecp_pseudo, gaussian, geometrical_gto, gth_pseudo, no_conf, no_pseudo, & 22 numerical, poly_conf, sgp_pseudo, slater, upf_pseudo 23 USE input_cp2k_xc, ONLY: create_xc_section 24 USE input_keyword_types, ONLY: keyword_create,& 25 keyword_release,& 26 keyword_type 27 USE input_section_types, ONLY: section_add_keyword,& 28 section_add_subsection,& 29 section_create,& 30 section_release,& 31 section_type 32 USE input_val_types, ONLY: char_t,& 33 integer_t,& 34 lchar_t,& 35 logical_t,& 36 real_t 37 USE kinds, ONLY: dp 38 USE string_utilities, ONLY: s2a 39#include "./base/base_uses.f90" 40 41 IMPLICIT NONE 42 PRIVATE 43 44 LOGICAL, PRIVATE, PARAMETER :: debug_this_module = .TRUE. 45 CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'input_cp2k_atom' 46 47 PUBLIC :: create_atom_section 48 49! ************************************************************************************************** 50 51CONTAINS 52 53! ************************************************************************************************** 54!> \brief Creates the input section for the atom code 55!> \param section the section to create 56!> \author jgh 57! ************************************************************************************************** 58 SUBROUTINE create_atom_section(section) 59 TYPE(section_type), POINTER :: section 60 61 CHARACTER(len=*), PARAMETER :: routineN = 'create_atom_section', & 62 routineP = moduleN//':'//routineN 63 64 TYPE(keyword_type), POINTER :: keyword 65 TYPE(section_type), POINTER :: subsection 66 67 CPASSERT(.NOT. ASSOCIATED(section)) 68 CALL section_create(section, __LOCATION__, name="ATOM", & 69 description="Section handling input for atomic calculations.", & 70 n_keywords=1, n_subsections=1, repeats=.FALSE.) 71 NULLIFY (keyword, subsection) 72 73 CALL keyword_create(keyword, __LOCATION__, name="ATOMIC_NUMBER", & 74 description="Specify the atomic number", & 75 default_i_val=1) 76 CALL section_add_keyword(section, keyword) 77 CALL keyword_release(keyword) 78 79 CALL keyword_create(keyword, __LOCATION__, name="ELEMENT", & 80 description="Specify the element to be calculated", & 81 usage="ELEMENT char", n_var=1, type_of_var=char_t, & 82 default_c_val="H") 83 CALL section_add_keyword(section, keyword) 84 CALL keyword_release(keyword) 85 86 CALL keyword_create(keyword, __LOCATION__, name="RUN_TYPE", & 87 description="Type of run that you want to perform "// & 88 "[ENERGY,BASIS_OPTIMIZATION,PSEUDOPOTENTIAL_OPTIMIZATION,,...] ", & 89 usage="RUN_TYPE (NONE|ENERGY|BASIS_OPTIMIZATION|PSEUDOPOTENTIAL_OPTIMIZATION)", & 90 default_i_val=atom_energy_run, & 91 enum_c_vals=s2a("NONE", "ENERGY", "BASIS_OPTIMIZATION", "PSEUDOPOTENTIAL_OPTIMIZATION"), & 92 enum_i_vals=(/atom_no_run, atom_energy_run, atom_basis_run, atom_pseudo_run/), & 93 enum_desc=s2a("Perform no run", & 94 "Perform energy optimization", & 95 "Perform basis optimization", & 96 "Perform pseudopotential optimization")) 97 CALL section_add_keyword(section, keyword) 98 CALL keyword_release(keyword) 99 100 CALL keyword_create(keyword, __LOCATION__, name="COULOMB_INTEGRALS", & 101 description="Method to calculate Coulomb integrals", & 102 usage="COULOMB_INTEGRALS (ANALYTIC|SEMI_ANALYTIC|NUMERIC)", & 103 default_i_val=do_numeric, & 104 enum_c_vals=(/"ANALYTIC ", & 105 "SEMI_ANALYTIC ", & 106 "NUMERIC "/), & 107 enum_i_vals=(/do_analytic, do_semi_analytic, do_numeric/), & 108 enum_desc=s2a("Use analytical method", & 109 "Use semi-analytical method", & 110 "Use numerical method")) 111 CALL section_add_keyword(section, keyword) 112 CALL keyword_release(keyword) 113 114 CALL keyword_create(keyword, __LOCATION__, name="EXCHANGE_INTEGRALS", & 115 description="Method to calculate Exchange integrals", & 116 usage="EXCHANGE_INTEGRALS (ANALYTIC|SEMI_ANALYTIC|NUMERIC)", & 117 default_i_val=do_numeric, & 118 enum_c_vals=(/"ANALYTIC ", & 119 "SEMI_ANALYTIC ", & 120 "NUMERIC "/), & 121 enum_i_vals=(/do_analytic, do_semi_analytic, do_numeric/), & 122 enum_desc=s2a("Use analytical method. Not available for longrange Hartree-Fock", & 123 "Use semi-analytical method", & 124 "Use numerical method")) 125 CALL section_add_keyword(section, keyword) 126 CALL keyword_release(keyword) 127 128 CALL keyword_create(keyword, __LOCATION__, name="CORE", & 129 description="Specifies the core electrons for a pseudopotential", & 130 usage="CORE 1s2 ... or CORE [Ne] or CORE none for 0 electron cores", repeats=.FALSE., & 131 n_var=-1, type_of_var=char_t) 132 CALL section_add_keyword(section, keyword) 133 CALL keyword_release(keyword) 134 135 CALL keyword_create(keyword, __LOCATION__, name="ELECTRON_CONFIGURATION", & 136 description="Specifies the electron configuration. "// & 137 "Optional the multiplicity (m) and a core state [XX] can be declared", & 138 usage="ELECTRON_CONFIGURATION (1) [Ne] 3s2 ... ", repeats=.TRUE., & 139 n_var=-1, type_of_var=char_t) 140 CALL section_add_keyword(section, keyword) 141 CALL keyword_release(keyword) 142 143 CALL keyword_create(keyword, __LOCATION__, name="MAX_ANGULAR_MOMENTUM", & 144 description="Specifies the largest angular momentum calculated [0-3]", & 145 usage="MAX_ANGULAR_MOMENTUM 3", repeats=.FALSE., & 146 default_i_val=3) 147 CALL section_add_keyword(section, keyword) 148 CALL keyword_release(keyword) 149 150 CALL keyword_create(keyword, __LOCATION__, name="CALCULATE_STATES", & 151 description="Specifies the number of states calculated per l value", & 152 usage="CALCULATE_STATES 5 5 5 3 ", repeats=.FALSE., & 153 default_i_val=0, n_var=-1, type_of_var=integer_t) 154 CALL section_add_keyword(section, keyword) 155 CALL keyword_release(keyword) 156 157 CALL keyword_create(keyword, __LOCATION__, name="USE_GAUSS_HERMITE", & 158 description="Whether a Gauss-Hermite grid is to be used for the numerical integration of "// & 159 "longrange exchange integrals", & 160 usage="USE_GAUSS_HERMITE TRUE", repeats=.FALSE., & 161 default_l_val=.FALSE.) 162 CALL section_add_keyword(section, keyword) 163 CALL keyword_release(keyword) 164 165 CALL keyword_create(keyword, __LOCATION__, name="GRID_POINTS_GH", & 166 description="Number of grid points for Gauss-Hermite grid", & 167 usage="GRID_POINTS_GH 100", repeats=.FALSE., & 168 default_i_val=100) 169 CALL section_add_keyword(section, keyword) 170 CALL keyword_release(keyword) 171 172 CALL create_atom_print_section(subsection) 173 CALL section_add_subsection(section, subsection) 174 CALL section_release(subsection) 175 176 CALL create_atom_aebasis_section(subsection) 177 CALL section_add_subsection(section, subsection) 178 CALL section_release(subsection) 179 180 CALL create_atom_ppbasis_section(subsection) 181 CALL section_add_subsection(section, subsection) 182 CALL section_release(subsection) 183 184 CALL create_atom_method_section(subsection) 185 CALL section_add_subsection(section, subsection) 186 CALL section_release(subsection) 187 188 CALL create_optimization_section(subsection) 189 CALL section_add_subsection(section, subsection) 190 CALL section_release(subsection) 191 192 CALL create_potential_section(subsection) 193 CALL section_add_subsection(section, subsection) 194 CALL section_release(subsection) 195 196 CALL create_powell_section(subsection) 197 CALL section_add_subsection(section, subsection) 198 CALL section_release(subsection) 199 200 END SUBROUTINE create_atom_section 201 202! ************************************************************************************************** 203!> \brief Create the print atom section 204!> \param section the section to create 205!> \author jgh 206! ************************************************************************************************** 207 SUBROUTINE create_atom_print_section(section) 208 TYPE(section_type), POINTER :: section 209 210 CHARACTER(len=*), PARAMETER :: routineN = 'create_atom_print_section', & 211 routineP = moduleN//':'//routineN 212 213 TYPE(keyword_type), POINTER :: keyword 214 TYPE(section_type), POINTER :: print_key, subsection 215 216 CPASSERT(.NOT. ASSOCIATED(section)) 217 CALL section_create(section, __LOCATION__, name="print", & 218 description="Section of possible print options specific of the ATOM code.", & 219 n_keywords=0, n_subsections=1, repeats=.FALSE.) 220 221 NULLIFY (print_key, keyword) 222 223 ! Print key section 224 CALL cp_print_key_section_create(print_key, __LOCATION__, "PROGRAM_BANNER", & 225 description="Controls the printing of the banner of the ATOM program", & 226 print_level=silent_print_level, filename="__STD_OUT__") 227 CALL section_add_subsection(section, print_key) 228 CALL section_release(print_key) 229 230 ! Print key section 231 CALL cp_print_key_section_create(print_key, __LOCATION__, "METHOD_INFO", & 232 description="Controls the printing of method information", & 233 print_level=medium_print_level, filename="__STD_OUT__") 234 CALL section_add_subsection(section, print_key) 235 CALL section_release(print_key) 236 237 ! Print key section 238 CALL cp_print_key_section_create(print_key, __LOCATION__, "BASIS_SET", & 239 description="Controls the printing of the basis sets", & 240 print_level=high_print_level, filename="__STD_OUT__") 241 CALL section_add_subsection(section, print_key) 242 CALL section_release(print_key) 243 244 ! Print key section 245 CALL cp_print_key_section_create(print_key, __LOCATION__, "POTENTIAL", & 246 description="Controls the printing of the potentials", & 247 print_level=high_print_level, filename="__STD_OUT__") 248 CALL section_add_subsection(section, print_key) 249 CALL section_release(print_key) 250 251 ! Print key section 252 CALL cp_print_key_section_create( & 253 print_key, __LOCATION__, "FIT_DENSITY", & 254 description="Fit the total electronic density to a linear combination of Gaussian functions", & 255 print_level=high_print_level, filename="__STD_OUT__") 256 CALL keyword_create(keyword, __LOCATION__, name="NUM_GTO", & 257 description="Number of Gaussian type functions for density fit", & 258 usage="NUM_GTO integer ", type_of_var=integer_t, & 259 default_i_val=40) 260 CALL section_add_keyword(print_key, keyword) 261 CALL keyword_release(keyword) 262 CALL section_add_subsection(section, print_key) 263 CALL section_release(print_key) 264 265 ! Print key section 266 CALL cp_print_key_section_create(print_key, __LOCATION__, "FIT_KGPOT", & 267 description="Fit an approximation to the non-additive"// & 268 " kinetic energy potential used in KG", & 269 print_level=high_print_level, filename="__STD_OUT__") 270 CALL keyword_create(keyword, __LOCATION__, name="NUM_GAUSSIAN", & 271 description="Number of Gaussian terms for the fit", & 272 usage="NUM_GAUSSIAN integer ", type_of_var=integer_t, & 273 default_i_val=1) 274 CALL section_add_keyword(print_key, keyword) 275 CALL keyword_release(keyword) 276 CALL keyword_create(keyword, __LOCATION__, name="NUM_POLYNOM", & 277 description="Number of terms in the polynomial expansion", & 278 usage="NUM_POLYNOM integer ", type_of_var=integer_t, & 279 default_i_val=4) 280 CALL section_add_keyword(print_key, keyword) 281 CALL keyword_release(keyword) 282 CALL section_add_subsection(section, print_key) 283 CALL section_release(print_key) 284 285 ! Print key section 286 CALL cp_print_key_section_create(print_key, __LOCATION__, "RESPONSE_BASIS", & 287 description="Calculate a response basis set contraction scheme", & 288 print_level=high_print_level, filename="__STD_OUT__") 289 CALL keyword_create(keyword, __LOCATION__, name="DELTA_CHARGE", & 290 description="Variation of charge used in finite difference calculation", & 291 usage="DELTA_CHARGE real ", type_of_var=real_t, & 292 default_r_val=0.05_dp) 293 CALL section_add_keyword(print_key, keyword) 294 CALL keyword_release(keyword) 295 CALL keyword_create(keyword, __LOCATION__, name="DERIVATIVES", & 296 description="Number of wavefunction derivatives to calculate", & 297 usage="DERIVATIVES integer ", type_of_var=integer_t, & 298 default_i_val=2) 299 CALL section_add_keyword(print_key, keyword) 300 CALL keyword_release(keyword) 301 CALL section_add_subsection(section, print_key) 302 CALL section_release(print_key) 303 304 ! Print key section 305 CALL cp_print_key_section_create(print_key, __LOCATION__, "GEOMETRICAL_RESPONSE_BASIS", & 306 description="Calculate a response basis set based on a set of geometrical exponents", & 307 print_level=high_print_level, filename="__STD_OUT__") 308 ! 309 CALL keyword_create(keyword, __LOCATION__, name="DELTA_CHARGE", & 310 description="Variation of charge used in finite difference calculation", & 311 usage="DELTA_CHARGE real ", type_of_var=real_t, & 312 default_r_val=0.05_dp) 313 CALL section_add_keyword(print_key, keyword) 314 CALL keyword_release(keyword) 315 ! 316 CALL keyword_create(keyword, __LOCATION__, name="DERIVATIVES", & 317 description="Number of wavefunction derivatives to calculate", & 318 usage="DERIVATIVES integer ", type_of_var=integer_t, & 319 default_i_val=3) 320 CALL section_add_keyword(print_key, keyword) 321 CALL keyword_release(keyword) 322 ! 323 CALL keyword_create(keyword, __LOCATION__, name="QUADRATURE", & 324 description="Algorithm to construct the atomic radial grids", & 325 usage="QUADRATURE (GC_SIMPLE|GC_TRANSFORMED|GC_LOG)", & 326 enum_c_vals=s2a("GC_SIMPLE", "GC_TRANSFORMED", "GC_LOG"), & 327 enum_i_vals=(/do_gapw_gcs, do_gapw_gct, do_gapw_log/), & 328 enum_desc=s2a("Gauss-Chebyshev quadrature", & 329 "Transformed Gauss-Chebyshev quadrature", & 330 "Logarithmic transformed Gauss-Chebyshev quadrature"), & 331 default_i_val=do_gapw_log) 332 CALL section_add_keyword(print_key, keyword) 333 CALL keyword_release(keyword) 334 ! 335 CALL keyword_create(keyword, __LOCATION__, name="GRID_POINTS", & 336 description="Number of radial grid points", & 337 usage="GRID_POINTS integer", & 338 default_i_val=400) 339 CALL section_add_keyword(print_key, keyword) 340 CALL keyword_release(keyword) 341 ! 342 CALL keyword_create(keyword, __LOCATION__, name="NUM_GTO_CORE", & 343 description="Number of Gaussian type functions for s, p, d, ... "// & 344 "for the main body of the basis", & 345 usage="NUM_GTO 6 ", n_var=1, type_of_var=integer_t, & 346 default_i_val=-1) 347 CALL section_add_keyword(print_key, keyword) 348 CALL keyword_release(keyword) 349 CALL keyword_create(keyword, __LOCATION__, name="NUM_GTO_EXTENDED", & 350 description="Number of Gaussian type functions for s, p, d, ... "// & 351 "for the extension set", & 352 usage="NUM_GTO 4 ", n_var=1, type_of_var=integer_t, & 353 default_i_val=-1) 354 CALL section_add_keyword(print_key, keyword) 355 CALL keyword_release(keyword) 356 CALL keyword_create(keyword, __LOCATION__, name="NUM_GTO_POLARIZATION", & 357 description="Number of Gaussian type functions for the polarization set", & 358 usage="NUM_GTO 4 ", n_var=1, type_of_var=integer_t, & 359 default_i_val=-1) 360 CALL section_add_keyword(print_key, keyword) 361 CALL keyword_release(keyword) 362 CALL keyword_create(keyword, __LOCATION__, name="EXTENSION_BASIS", & 363 description="Number of basis functions for s, p, d, ... "// & 364 "for the extension set", & 365 usage="EXTENSION_BASIS 4 3 2 1 ", n_var=-1, type_of_var=integer_t, & 366 default_i_val=-1) 367 CALL section_add_keyword(print_key, keyword) 368 CALL keyword_release(keyword) 369 CALL keyword_create(keyword, __LOCATION__, name="GEOMETRICAL_FACTOR", & 370 description="Geometrical basis: factor C in a*C^k (initial value for optimization)", & 371 usage="GEOMETRICAL_FACTOR real", & 372 default_r_val=2.3_dp) 373 CALL section_add_keyword(print_key, keyword) 374 CALL keyword_release(keyword) 375 CALL keyword_create(keyword, __LOCATION__, name="GEO_START_VALUE", & 376 description="Geometrical basis: starting value a in a*C^k (initial value for optimization)", & 377 usage="GEO_START_VALUE real", & 378 default_r_val=0.06_dp) 379 CALL section_add_keyword(print_key, keyword) 380 CALL keyword_release(keyword) 381 CALL keyword_create(keyword, __LOCATION__, name="CONFINEMENT", & 382 description="Onset value of barrier confinement potential [Bohr]", & 383 usage="CONFINEMENT real", & 384 default_r_val=8.00_dp) 385 CALL section_add_keyword(print_key, keyword) 386 CALL keyword_release(keyword) 387 CALL keyword_create(keyword, __LOCATION__, name="NAME_BODY", & 388 description="Specifies the body of the basis set name ", & 389 usage="NAME_BODY <char>", & 390 type_of_var=char_t, default_c_val="GRB", n_var=-1) 391 CALL section_add_keyword(print_key, keyword) 392 CALL keyword_release(keyword) 393 ! 394 CALL section_add_subsection(section, print_key) 395 CALL section_release(print_key) 396 397 ! Print key section 398 CALL cp_print_key_section_create(print_key, __LOCATION__, "SCF_INFO", & 399 description="Controls the printing of SCF information", & 400 print_level=medium_print_level, filename="__STD_OUT__") 401 CALL section_add_subsection(section, print_key) 402 CALL section_release(print_key) 403 404 ! Print key section 405 CALL cp_print_key_section_create(print_key, __LOCATION__, "ORBITALS", & 406 description="Controls the printing of the optimized orbitals information", & 407 print_level=high_print_level, filename="__STD_OUT__") 408 CALL section_add_subsection(section, print_key) 409 CALL section_release(print_key) 410 411 ! Print key section 412 CALL cp_print_key_section_create(print_key, __LOCATION__, "ANALYZE_BASIS", & 413 description="Calculates some basis set analysis data", & 414 print_level=high_print_level, filename="__STD_OUT__") 415 CALL keyword_create(keyword, __LOCATION__, name="OVERLAP_CONDITION_NUMBER", & 416 description="Condition number of the basis set overlap matrix calculated for a cubic crystal", & 417 usage="OVERLAP_CONDITION_NUMBER <logical>", type_of_var=logical_t, default_l_val=.FALSE.) 418 CALL section_add_keyword(print_key, keyword) 419 CALL keyword_release(keyword) 420 CALL keyword_create(keyword, __LOCATION__, name="COMPLETENESS", & 421 description="Calculate a completeness estimate for the basis set.", & 422 usage="COMPLETENESS <logical>", type_of_var=logical_t, default_l_val=.FALSE.) 423 CALL section_add_keyword(print_key, keyword) 424 CALL keyword_release(keyword) 425 CALL section_add_subsection(section, print_key) 426 CALL section_release(print_key) 427 428 ! Print key section 429 CALL cp_print_key_section_create(print_key, __LOCATION__, "FIT_PSEUDO", & 430 description="Controls the printing of FIT PSEUDO task", & 431 print_level=medium_print_level, filename="__STD_OUT__") 432 CALL section_add_subsection(section, print_key) 433 CALL section_release(print_key) 434 435 ! Print key section 436 CALL cp_print_key_section_create(print_key, __LOCATION__, "FIT_BASIS", & 437 description="Controls the printing of FIT BASIS task", & 438 print_level=medium_print_level, filename="__STD_OUT__") 439 CALL section_add_subsection(section, print_key) 440 CALL section_release(print_key) 441 442 ! Print key section 443 CALL cp_print_key_section_create(print_key, __LOCATION__, "UPF_FILE", & 444 description="Write GTH pseudopotential in UPF format", & 445 print_level=high_print_level, filename="__STD_OUT__") 446 CALL section_add_subsection(section, print_key) 447 CALL section_release(print_key) 448 449 ! Print key section 450 CALL cp_print_key_section_create(print_key, __LOCATION__, "SEPARABLE_GAUSSIAN_PSEUDO", & 451 description="Creates a representation of the pseudopotential in separable "// & 452 " form using Gaussian functions.", & 453 print_level=debug_print_level, filename="__STD_OUT__") 454 CALL section_add_subsection(section, print_key) 455 CALL section_release(print_key) 456 457 ! Print key section: ADMM Analysis 458 CALL cp_print_key_section_create(print_key, __LOCATION__, "ADMM", & 459 description="Analysis of ADMM approximation to exact exchange", & 460 print_level=high_print_level, filename="__STD_OUT__") 461 462 NULLIFY (subsection) 463 CALL section_create(subsection, __LOCATION__, name="ADMM_BASIS", & 464 description="Section of basis set information for ADMM calculations.", & 465 n_keywords=0, n_subsections=0, repeats=.FALSE.) 466 CALL atom_basis_section(subsection) 467 CALL section_add_subsection(print_key, subsection) 468 CALL section_release(subsection) 469 CALL section_add_subsection(section, print_key) 470 CALL section_release(print_key) 471 472 END SUBROUTINE create_atom_print_section 473 474! ************************************************************************************************** 475!> \brief Create the all-electron basis section 476!> \param section the section to create 477!> \author jgh 478! ************************************************************************************************** 479 SUBROUTINE create_atom_aebasis_section(section) 480 TYPE(section_type), POINTER :: section 481 482 CHARACTER(len=*), PARAMETER :: routineN = 'create_atom_aebasis_section', & 483 routineP = moduleN//':'//routineN 484 485 CPASSERT(.NOT. ASSOCIATED(section)) 486 CALL section_create(section, __LOCATION__, name="AE_BASIS", & 487 description="Section of basis set information for all-electron calculations.", & 488 n_keywords=0, n_subsections=0, repeats=.FALSE.) 489 490 CALL atom_basis_section(section) 491 492 END SUBROUTINE create_atom_aebasis_section 493 494! ************************************************************************************************** 495!> \brief Create the pseudopotential basis section 496!> \param section the section to create 497!> \author jgh 498! ************************************************************************************************** 499 SUBROUTINE create_atom_ppbasis_section(section) 500 TYPE(section_type), POINTER :: section 501 502 CHARACTER(len=*), PARAMETER :: routineN = 'create_atom_ppbasis_section', & 503 routineP = moduleN//':'//routineN 504 505 CPASSERT(.NOT. ASSOCIATED(section)) 506 CALL section_create(section, __LOCATION__, name="PP_BASIS", & 507 description="Section of basis set information for pseudopotential calculations.", & 508 n_keywords=0, n_subsections=0, repeats=.FALSE.) 509 510 CALL atom_basis_section(section) 511 512 END SUBROUTINE create_atom_ppbasis_section 513 514! ************************************************************************************************** 515!> \brief Keywords in the atom basis section 516!> \param section the section to fill 517!> \author jgh 518! ************************************************************************************************** 519 SUBROUTINE atom_basis_section(section) 520 TYPE(section_type), POINTER :: section 521 522 CHARACTER(len=*), PARAMETER :: routineN = 'atom_basis_section', & 523 routineP = moduleN//':'//routineN 524 525 TYPE(keyword_type), POINTER :: keyword 526 TYPE(section_type), POINTER :: subsection 527 528 CPASSERT(ASSOCIATED(section)) 529 NULLIFY (keyword) 530 531 CALL keyword_create(keyword, __LOCATION__, name="BASIS_TYPE", & 532 description="Basis set type", & 533 usage="BASIS_TYPE (GAUSSIAN|GEOMETRICAL_GTO|CONTRACTED_GTO|SLATER|NUMERICAL)", & 534 default_i_val=gaussian, & 535 enum_c_vals=(/"GAUSSIAN ", & 536 "GEOMETRICAL_GTO ", & 537 "CONTRACTED_GTO ", & 538 "SLATER ", & 539 "NUMERICAL "/), & 540 enum_i_vals=(/gaussian, geometrical_gto, contracted_gto, slater, numerical/), & 541 enum_desc=s2a("Gaussian type orbitals", & 542 "Geometrical Gaussian type orbitals", & 543 "Contracted Gaussian type orbitals", & 544 "Slater-type orbitals", & 545 "Numerical basis type")) 546 CALL section_add_keyword(section, keyword) 547 CALL keyword_release(keyword) 548 549 CALL keyword_create(keyword, __LOCATION__, name="NUM_GTO", & 550 description="Number of Gaussian type functions for s, p, d, ...", & 551 usage="NUM_GTO 5 5 5 ", n_var=-1, type_of_var=integer_t, & 552 default_i_val=-1) 553 CALL section_add_keyword(section, keyword) 554 CALL keyword_release(keyword) 555 556 CALL keyword_create(keyword, __LOCATION__, name="NUM_SLATER", & 557 description="Number of Slater type functions for s, p, d, ...", & 558 usage="NUM_SLATER 5 5 5 ", n_var=-1, type_of_var=integer_t, & 559 default_i_val=-1) 560 CALL section_add_keyword(section, keyword) 561 CALL keyword_release(keyword) 562 563 CALL keyword_create(keyword, __LOCATION__, name="START_INDEX", & 564 description="Starting index for Geometrical Basis sets", & 565 usage="START_INDEX 0 2 5 4 ", n_var=-1, type_of_var=integer_t, & 566 default_i_val=0) 567 CALL section_add_keyword(section, keyword) 568 CALL keyword_release(keyword) 569 570 CALL keyword_create(keyword, __LOCATION__, name="S_EXPONENTS", & 571 description="Exponents for s functions", & 572 usage="S_EXPONENTS 1.0 2.0 ... ", n_var=-1, type_of_var=real_t) 573 CALL section_add_keyword(section, keyword) 574 CALL keyword_release(keyword) 575 CALL keyword_create(keyword, __LOCATION__, name="P_EXPONENTS", & 576 description="Exponents for p functions", & 577 usage="P_EXPONENTS 1.0 2.0 ... ", n_var=-1, type_of_var=real_t) 578 CALL section_add_keyword(section, keyword) 579 CALL keyword_release(keyword) 580 CALL keyword_create(keyword, __LOCATION__, name="D_EXPONENTS", & 581 description="Exponents for d functions", & 582 usage="D_EXPONENTS 1.0 2.0 ... ", n_var=-1, type_of_var=real_t) 583 CALL section_add_keyword(section, keyword) 584 CALL keyword_release(keyword) 585 CALL keyword_create(keyword, __LOCATION__, name="F_EXPONENTS", & 586 description="Exponents for f functions", & 587 usage="F_EXPONENTS 1.0 2.0 ... ", n_var=-1, type_of_var=real_t) 588 CALL section_add_keyword(section, keyword) 589 CALL keyword_release(keyword) 590 591 CALL keyword_create(keyword, __LOCATION__, name="S_QUANTUM_NUMBERS", & 592 description="Main quantum numbers for s functions", & 593 usage="S_QUANTUM_NUMBERS 1 2 ... ", n_var=-1, type_of_var=integer_t) 594 CALL section_add_keyword(section, keyword) 595 CALL keyword_release(keyword) 596 CALL keyword_create(keyword, __LOCATION__, name="P_QUANTUM_NUMBERS", & 597 description="Main quantum numbers for p functions", & 598 usage="P_QUANTUM_NUMBERS 2 3 ... ", n_var=-1, type_of_var=integer_t) 599 CALL section_add_keyword(section, keyword) 600 CALL keyword_release(keyword) 601 CALL keyword_create(keyword, __LOCATION__, name="D_QUANTUM_NUMBERS", & 602 description="Main quantum numbers for d functions", & 603 usage="D_QUANTUM_NUMBERS 3 4 ... ", n_var=-1, type_of_var=integer_t) 604 CALL section_add_keyword(section, keyword) 605 CALL keyword_release(keyword) 606 CALL keyword_create(keyword, __LOCATION__, name="F_QUANTUM_NUMBERS", & 607 description="Main quantum numbers for f functions", & 608 usage="F_QUANTUM_NUMBERS 4 5 ... ", n_var=-1, type_of_var=integer_t) 609 CALL section_add_keyword(section, keyword) 610 CALL keyword_release(keyword) 611 612 CALL keyword_create(keyword, __LOCATION__, name="GEOMETRICAL_FACTOR", & 613 description="Geometrical basis: factor C in a*C^k", & 614 usage="GEOMETRICAL_FACTOR real", & 615 default_r_val=2.6_dp) 616 CALL section_add_keyword(section, keyword) 617 CALL keyword_release(keyword) 618 619 CALL keyword_create(keyword, __LOCATION__, name="GEO_START_VALUE", & 620 description="Geometrical basis: starting value a in a*C^k", & 621 usage="GEO_START_VALUE real", & 622 default_r_val=0.016_dp) 623 CALL section_add_keyword(section, keyword) 624 CALL keyword_release(keyword) 625 626 CALL keyword_create(keyword, __LOCATION__, name="BASIS_SET_FILE_NAME", & 627 description="Name of the basis set file, may include a path", & 628 usage="BASIS_SET_FILE_NAME <FILENAME>", & 629 default_lc_val="BASIS_SET") 630 CALL section_add_keyword(section, keyword) 631 CALL keyword_release(keyword) 632 633 CALL keyword_create(keyword, __LOCATION__, name="BASIS_SET", & 634 variants=s2a("ORBITAL_BASIS_SET", "ORB_BASIS"), & 635 description="The contracted Gaussian basis set", & 636 usage="BASIS_SET DZVP", default_c_val=" ", & 637 n_var=1) 638 CALL section_add_keyword(section, keyword) 639 CALL keyword_release(keyword) 640 641 CALL keyword_create(keyword, __LOCATION__, name="QUADRATURE", & 642 description="Algorithm to construct the atomic radial grids", & 643 usage="QUADRATURE (GC_SIMPLE|GC_TRANSFORMED|GC_LOG)", & 644 enum_c_vals=s2a("GC_SIMPLE", "GC_TRANSFORMED", "GC_LOG"), & 645 enum_i_vals=(/do_gapw_gcs, do_gapw_gct, do_gapw_log/), & 646 enum_desc=s2a("Gauss-Chebyshev quadrature", & 647 "Transformed Gauss-Chebyshev quadrature", & 648 "Logarithmic transformed Gauss-Chebyshev quadrature"), & 649 default_i_val=do_gapw_log) 650 CALL section_add_keyword(section, keyword) 651 CALL keyword_release(keyword) 652 653 CALL keyword_create(keyword, __LOCATION__, name="GRID_POINTS", & 654 description="Number of radial grid points", & 655 usage="GRID_POINTS integer", & 656 default_i_val=400) 657 CALL section_add_keyword(section, keyword) 658 CALL keyword_release(keyword) 659 660 CALL keyword_create(keyword, __LOCATION__, name="EPS_EIGENVALUE", & 661 description="Cutoff of overlap matrix eigenvalues included into basis", & 662 usage="EPS_EIGENVALUE real", & 663 default_r_val=1.e-12_dp) 664 CALL section_add_keyword(section, keyword) 665 CALL keyword_release(keyword) 666 667 NULLIFY (subsection) 668 CALL create_basis_section(subsection) 669 CALL section_add_subsection(section, subsection) 670 CALL section_release(subsection) 671 672 END SUBROUTINE atom_basis_section 673 674! ************************************************************************************************** 675!> \brief Create the method section for Atom calculations 676!> \param section the section to create 677!> \author jgh 678! ************************************************************************************************** 679 SUBROUTINE create_atom_method_section(section) 680 TYPE(section_type), POINTER :: section 681 682 CHARACTER(len=*), PARAMETER :: routineN = 'create_atom_method_section', & 683 routineP = moduleN//':'//routineN 684 685 TYPE(keyword_type), POINTER :: keyword 686 TYPE(section_type), POINTER :: subsection 687 688 NULLIFY (subsection, keyword) 689 CPASSERT(.NOT. ASSOCIATED(section)) 690 CALL section_create(section, __LOCATION__, name="METHOD", & 691 description="Section of information on method to use.", & 692 n_keywords=0, n_subsections=2, repeats=.TRUE.) 693 694 CALL keyword_create(keyword, __LOCATION__, name="METHOD_TYPE", & 695 description="Type of electronic structure method to be used", & 696 usage="METHOD_TYPE (KOHN-SHAM|RKS|UKS|HARTREE-FOCK|RHF|UHF|ROHF)", & 697 default_i_val=do_rks_atom, & 698 enum_c_vals=(/"KOHN-SHAM ", & 699 "RKS ", & 700 "UKS ", & 701 "HARTREE-FOCK ", & 702 "RHF ", & 703 "UHF ", & 704 "ROHF "/), & 705 enum_i_vals=(/do_rks_atom, do_rks_atom, do_uks_atom, do_rhf_atom, & 706 do_rhf_atom, do_uhf_atom, do_rohf_atom/), & 707 enum_desc=s2a("Kohn-Sham electronic structure method", & 708 "Restricted Kohn-Sham electronic structure method", & 709 "Unrestricted Kohn-Sham electronic structure method", & 710 "Hartree-Fock electronic structure method", & 711 "Restricted Hartree-Fock electronic structure method", & 712 "Unrestricted Hartree-Fock electronic structure method", & 713 "Restricted open-shell Hartree-Fock electronic structure method")) 714 CALL section_add_keyword(section, keyword) 715 CALL keyword_release(keyword) 716 717 CALL keyword_create(keyword, __LOCATION__, name="RELATIVISTIC", & 718 description="Type of scalar relativistic method to be used", & 719 usage="RELATIVISTIC (OFF|ZORA(MP)|scZORA(MP)|DKH(0)|DKH(1)|DKH(2)|DKH(3))", & 720 default_i_val=do_nonrel_atom, & 721 enum_c_vals=(/"OFF ", & 722 "ZORA(MP) ", & 723 "scZORA(MP) ", & 724 "DKH(0) ", & 725 "DKH(1) ", & 726 "DKH(2) ", & 727 "DKH(3) "/), & 728 enum_i_vals=(/do_nonrel_atom, do_zoramp_atom, do_sczoramp_atom, do_dkh0_atom, & 729 do_dkh1_atom, do_dkh2_atom, do_dkh3_atom/), & 730 enum_desc=s2a("Use no scalar relativistic method", & 731 "Use ZORA method with atomic model potential", & 732 "Use scaled ZORA method with atomic model potential", & 733 "Use Douglas-Kroll-Hess Hamiltonian of order 0", & 734 "Use Douglas-Kroll-Hess Hamiltonian of order 1", & 735 "Use Douglas-Kroll-Hess Hamiltonian of order 2", & 736 "Use Douglas-Kroll-Hess Hamiltonian of order 3")) 737 CALL section_add_keyword(section, keyword) 738 CALL keyword_release(keyword) 739 740 CALL create_xc_section(subsection) 741 CALL section_add_subsection(section, subsection) 742 CALL section_release(subsection) 743 744! ZMP creating zubsection for the zmp calculations 745 CALL create_zmp_section(subsection) 746 CALL section_add_subsection(section, subsection) 747 CALL section_release(subsection) 748 749 CALL create_external_vxc(subsection) 750 CALL section_add_subsection(section, subsection) 751 CALL section_release(subsection) 752 753 END SUBROUTINE create_atom_method_section 754 755! ************************************************************************************************** 756!> \brief Create the ZMP subsection for Atom calculations 757!> 758!> \param section ... 759!> \author D. Varsano [daniele.varsano@nano.cnr.it] 760! ************************************************************************************************** 761 SUBROUTINE create_zmp_section(section) 762 TYPE(section_type), POINTER :: section 763 764 CHARACTER(len=*), PARAMETER :: routineN = 'create_zmp_section', & 765 routineP = moduleN//':'//routineN 766 767 TYPE(keyword_type), POINTER :: keyword 768 TYPE(section_type), POINTER :: subsection 769 770 NULLIFY (subsection, keyword) 771 CPASSERT(.NOT. ASSOCIATED(section)) 772 CALL section_create(section, __LOCATION__, name="ZMP", & 773 description="Section used to specify ZMP Potentials.", & 774 n_keywords=3, n_subsections=0, repeats=.FALSE.) 775 776 CALL keyword_create(keyword, __LOCATION__, name="FILE_DENSITY", & 777 description="Specifies the filename containing the target density ", & 778 usage="FILE_DENSITY <FILENAME>", & 779 type_of_var=char_t, default_c_val="RHO_O.dat", n_var=-1) 780 CALL section_add_keyword(section, keyword) 781 CALL keyword_release(keyword) 782 783 CALL keyword_create(keyword, __LOCATION__, name="GRID_TOL", & 784 description="Tolerance in the equivalence of read-grid in ZMP method", & 785 usage="GRID_TOL <REAL>", default_r_val=1.E-12_dp) 786 CALL section_add_keyword(section, keyword) 787 CALL keyword_release(keyword) 788 789 CALL keyword_create(keyword, __LOCATION__, name="LAMBDA", & 790 description="Parameter used for the constraint in ZMP method", & 791 usage="LAMBDA <REAL>", default_r_val=10.0_dp) 792 CALL section_add_keyword(section, keyword) 793 CALL keyword_release(keyword) 794 795 CALL keyword_create(keyword, __LOCATION__, name="DM", & 796 description="read external density from density matrix", & 797 usage="DM <LOGICAL>", type_of_var=logical_t, default_l_val=.FALSE.) 798 CALL section_add_keyword(section, keyword) 799 CALL keyword_release(keyword) 800 801 CALL create_zmp_restart_section(subsection) 802 CALL section_add_subsection(section, subsection) 803 CALL section_release(subsection) 804 805 END SUBROUTINE create_zmp_section 806 807! ************************************************************************************************** 808!> \brief Create the ZMP restart subsection for Atom calculations 809!> 810!> \param section ... 811!> \author D. Varsano [daniele.varsano@nano.cnr.it] 812! ************************************************************************************************** 813 SUBROUTINE create_zmp_restart_section(section) 814 TYPE(section_type), POINTER :: section 815 816 CHARACTER(len=*), PARAMETER :: routineN = 'create_zmp_restart_section', & 817 routineP = moduleN//':'//routineN 818 819 TYPE(keyword_type), POINTER :: keyword 820 821 NULLIFY (keyword) 822 CPASSERT(.NOT. ASSOCIATED(section)) 823 CALL section_create(section, __LOCATION__, name="RESTART", & 824 description="Section used to specify the restart option in the ZMP"// & 825 "procedure, and the file that must be read.", & 826 n_keywords=1, n_subsections=0, repeats=.FALSE.) 827 828 CALL keyword_create(keyword, __LOCATION__, name="FILE_RESTART", & 829 description="Specifies the filename containing the restart file density ", & 830 usage="FILE_RESTART <FILENAME>", & 831 type_of_var=char_t, default_c_val="RESTART.wfn", n_var=-1) 832 CALL section_add_keyword(section, keyword) 833 CALL keyword_release(keyword) 834 835 END SUBROUTINE create_zmp_restart_section 836 837! ************************************************************************************************** 838!> \brief Subroutine to create the external v_xc potential 839!> 840!> \param section ... 841!> \author D. Varsano [daniele.varsano@nano.cnr.it] 842! ************************************************************************************************** 843 SUBROUTINE create_external_vxc(section) 844 TYPE(section_type), POINTER :: section 845 846 CHARACTER(len=*), PARAMETER :: routineN = 'create_external_vxc', & 847 routineP = moduleN//':'//routineN 848 849 TYPE(keyword_type), POINTER :: keyword 850 851 NULLIFY (keyword) 852 CPASSERT(.NOT. ASSOCIATED(section)) 853 CALL section_create(section, __LOCATION__, name="EXTERNAL_VXC", & 854 description="Section used to specify exernal VXC Potentials.", & 855 n_keywords=1, n_subsections=0, repeats=.FALSE.) 856 857 CALL keyword_create(keyword, __LOCATION__, name="FILE_VXC", & 858 description="Specifies the filename containing the external vxc ", & 859 usage="FILE_VXC <FILENAME>", & 860 type_of_var=char_t, default_c_val="VXC.dat", n_var=-1) 861 CALL section_add_keyword(section, keyword) 862 CALL keyword_release(keyword) 863 864 CALL keyword_create(keyword, __LOCATION__, name="GRID_TOL", & 865 description="Tolerance in the equivalence of read-grid in ZMP method", & 866 usage="GRID_TOL <REAL>", default_r_val=1.E-12_dp) 867 CALL section_add_keyword(section, keyword) 868 CALL keyword_release(keyword) 869 870 END SUBROUTINE create_external_vxc 871 872! ************************************************************************************************** 873!> \brief Create the optimization section for Atom calculations 874!> \param section the section to create 875!> \author jgh 876! ************************************************************************************************** 877 SUBROUTINE create_optimization_section(section) 878 TYPE(section_type), POINTER :: section 879 880 CHARACTER(len=*), PARAMETER :: routineN = 'create_optimization_section', & 881 routineP = moduleN//':'//routineN 882 883 TYPE(keyword_type), POINTER :: keyword 884 885 NULLIFY (keyword) 886 CPASSERT(.NOT. ASSOCIATED(section)) 887 CALL section_create(section, __LOCATION__, name="OPTIMIZATION", & 888 description="Section of information on optimization thresholds and algorithms.", & 889 n_keywords=0, n_subsections=1, repeats=.FALSE.) 890 891 CALL keyword_create(keyword, __LOCATION__, name="MAX_ITER", & 892 description="Maximum number of iterations for optimization", & 893 usage="MAX_ITER 50", default_i_val=200) 894 CALL section_add_keyword(section, keyword) 895 CALL keyword_release(keyword) 896 897 CALL keyword_create(keyword, __LOCATION__, name="EPS_SCF", & 898 description="Convergence criterion for SCF", & 899 usage="EPS_SCF 1.e-10", default_r_val=1.e-6_dp) 900 CALL section_add_keyword(section, keyword) 901 CALL keyword_release(keyword) 902 903 CALL keyword_create(keyword, __LOCATION__, name="DAMPING", & 904 description="Damping parameter for extrapolation method", & 905 usage="DAMPING 0.4", default_r_val=0.4_dp) 906 CALL section_add_keyword(section, keyword) 907 CALL keyword_release(keyword) 908 909 CALL keyword_create(keyword, __LOCATION__, name="EPS_DIIS", & 910 description="Starting DIIS method at convergence to EPS_DIIS", & 911 usage="EPS_DIIS 0.01", default_r_val=10000._dp) 912 CALL section_add_keyword(section, keyword) 913 CALL keyword_release(keyword) 914 915 CALL keyword_create(keyword, __LOCATION__, name="N_DIIS", & 916 description="Maximum number of DIIS vectors", & 917 usage="N_DIIS 6", default_i_val=5) 918 CALL section_add_keyword(section, keyword) 919 CALL keyword_release(keyword) 920 921 END SUBROUTINE create_optimization_section 922 923! ************************************************************************************************** 924!> \brief Create the potential section for Atom calculations 925!> \param section the section to create 926!> \author jgh 927! ************************************************************************************************** 928 SUBROUTINE create_potential_section(section) 929 TYPE(section_type), POINTER :: section 930 931 CHARACTER(len=*), PARAMETER :: routineN = 'create_potential_section', & 932 routineP = moduleN//':'//routineN 933 934 TYPE(keyword_type), POINTER :: keyword 935 TYPE(section_type), POINTER :: subsection 936 937 NULLIFY (keyword) 938 CPASSERT(.NOT. ASSOCIATED(section)) 939 CALL section_create(section, __LOCATION__, name="POTENTIAL", & 940 description="Section of information on potential.", & 941 n_keywords=0, n_subsections=1, repeats=.FALSE.) 942 943 CALL keyword_create(keyword, __LOCATION__, name="CONFINEMENT_TYPE", & 944 description="Define functional form of confinement potential.", & 945 usage="CONFINEMENT_TYPE (NONE|POLYNOM|BARRIER)", & 946 default_i_val=poly_conf, & 947 enum_c_vals=(/"NONE ", & 948 "POLYNOM ", & 949 "BARRIER "/), & 950 enum_i_vals=(/no_conf, poly_conf, barrier_conf/), & 951 enum_desc=s2a("Do not use confinement potential", & 952 "Use polynomial confinement potential: a*(R/b)^c", & 953 "Use a smooth barrier potential: a*F[R-c)/b]")) 954 CALL section_add_keyword(section, keyword) 955 CALL keyword_release(keyword) 956 957 CALL keyword_create(keyword, __LOCATION__, name="CONFINEMENT", & 958 description="Definition of parameters for confinement potential (a,b,c)", & 959 usage="CONFINEMENT prefactor range exponent (POLYNOM)"// & 960 "CONFINEMENT prefactor range r_onset (BARRIER)", & 961 default_r_vals=(/0._dp, 0._dp, 0._dp/), & 962 repeats=.FALSE., n_var=-1) 963 CALL section_add_keyword(section, keyword) 964 CALL keyword_release(keyword) 965 966 CALL keyword_create(keyword, __LOCATION__, name="PSEUDO_TYPE", & 967 description="Pseudopotential type", & 968 usage="PSEUDO_TYPE (NONE|GTH|UPF|ECP)", & 969 default_i_val=no_pseudo, & 970 enum_c_vals=(/"NONE ", & 971 "GTH ", & 972 "UPF ", & 973 "SGP ", & 974 "ECP "/), & 975 enum_i_vals=(/no_pseudo, gth_pseudo, upf_pseudo, sgp_pseudo, ecp_pseudo/), & 976 enum_desc=s2a("Do not use pseudopotentials", & 977 "Use Goedecker-Teter-Hutter pseudopotentials", & 978 "Use UPF norm-conserving pseudopotentials", & 979 "Use SGP norm-conserving pseudopotentials", & 980 "Use ECP semi-local pseudopotentials")) 981 CALL section_add_keyword(section, keyword) 982 CALL keyword_release(keyword) 983 984 CALL keyword_create(keyword, __LOCATION__, name="POTENTIAL_FILE_NAME", & 985 description="Name of the pseudo potential file, may include a path", & 986 usage="POTENTIAL_FILE_NAME <FILENAME>", & 987 default_lc_val="POTENTIAL") 988 CALL section_add_keyword(section, keyword) 989 CALL keyword_release(keyword) 990 991 CALL keyword_create(keyword, __LOCATION__, name="POTENTIAL_NAME", & 992 variants=(/"POT_NAME"/), & 993 description="The name of the pseudopotential for the defined kind.", & 994 usage="POTENTIAL_NAME <PSEUDO-POTENTIAL-NAME>", default_c_val=" ", n_var=1) 995 CALL section_add_keyword(section, keyword) 996 CALL keyword_release(keyword) 997 998 NULLIFY (subsection) 999 CALL create_gthpotential_section(subsection) 1000 CALL section_add_subsection(section, subsection) 1001 CALL section_release(subsection) 1002 1003 NULLIFY (subsection) 1004 CALL create_ecp_section(subsection) 1005 CALL section_add_subsection(section, subsection) 1006 CALL section_release(subsection) 1007 1008 END SUBROUTINE create_potential_section 1009 1010! ************************************************************************************************** 1011!> \brief Creates the >H_POTENTIAL section 1012!> \param section the section to create 1013!> \author teo 1014! ************************************************************************************************** 1015 SUBROUTINE create_gthpotential_section(section) 1016 TYPE(section_type), POINTER :: section 1017 1018 CHARACTER(len=*), PARAMETER :: routineN = 'create_gthpotential_section', & 1019 routineP = moduleN//':'//routineN 1020 1021 TYPE(keyword_type), POINTER :: keyword 1022 1023 CALL section_create(section, __LOCATION__, name="GTH_POTENTIAL", & 1024 description="Section used to specify Potentials.", & 1025 n_keywords=1, n_subsections=0, repeats=.FALSE.) 1026 NULLIFY (keyword) 1027 CALL keyword_create(keyword, __LOCATION__, name="_DEFAULT_KEYWORD_", & 1028 description="CP2K Pseudo Potential Standard Format (GTH, ALL or KG)", & 1029 repeats=.TRUE., type_of_var=lchar_t) 1030 CALL section_add_keyword(section, keyword) 1031 CALL keyword_release(keyword) 1032 END SUBROUTINE create_gthpotential_section 1033 1034! ************************************************************************************************** 1035!> \brief Creates the &ECP section 1036!> \param section the section to create 1037!> \author jgh 1038! ************************************************************************************************** 1039 SUBROUTINE create_ecp_section(section) 1040 TYPE(section_type), POINTER :: section 1041 1042 CHARACTER(len=*), PARAMETER :: routineN = 'create_ecp_section', & 1043 routineP = moduleN//':'//routineN 1044 1045 TYPE(keyword_type), POINTER :: keyword 1046 1047 CALL section_create(section, __LOCATION__, name="ECP", & 1048 description="Section used to specify ECP's.", & 1049 n_keywords=1, n_subsections=0, repeats=.FALSE.) 1050 NULLIFY (keyword) 1051 CALL keyword_create(keyword, __LOCATION__, name="_DEFAULT_KEYWORD_", & 1052 description="Effective Core Potentials definition", & 1053 repeats=.TRUE., type_of_var=lchar_t) 1054 CALL section_add_keyword(section, keyword) 1055 CALL keyword_release(keyword) 1056 END SUBROUTINE create_ecp_section 1057 1058! ************************************************************************************************** 1059!> \brief Creates the &BASIS section 1060!> \param section the section to create 1061!> \author teo 1062! ************************************************************************************************** 1063 SUBROUTINE create_basis_section(section) 1064 TYPE(section_type), POINTER :: section 1065 1066 CHARACTER(len=*), PARAMETER :: routineN = 'create_basis_section', & 1067 routineP = moduleN//':'//routineN 1068 1069 TYPE(keyword_type), POINTER :: keyword 1070 1071 CALL section_create(section, __LOCATION__, name="basis", & 1072 description="Section used to specify a general basis set for QM calculations.", & 1073 n_keywords=1, n_subsections=0, repeats=.FALSE.) 1074 NULLIFY (keyword) 1075 CALL keyword_create(keyword, __LOCATION__, name="_DEFAULT_KEYWORD_", & 1076 description="CP2K Basis Set Standard Format", repeats=.TRUE., & 1077 type_of_var=lchar_t) 1078 CALL section_add_keyword(section, keyword) 1079 CALL keyword_release(keyword) 1080 END SUBROUTINE create_basis_section 1081 1082! ************************************************************************************************** 1083!> \brief Creates the &POWELL section 1084!> \param section the section to create 1085!> \author teo 1086! ************************************************************************************************** 1087 SUBROUTINE create_powell_section(section) 1088 TYPE(section_type), POINTER :: section 1089 1090 CHARACTER(len=*), PARAMETER :: routineN = 'create_powell_section', & 1091 routineP = moduleN//':'//routineN 1092 1093 TYPE(keyword_type), POINTER :: keyword 1094 1095 CALL section_create(section, __LOCATION__, name="powell", & 1096 description="Section defines basic parameters for Powell optimization", & 1097 n_keywords=4, n_subsections=0, repeats=.FALSE.) 1098 1099 NULLIFY (keyword) 1100 CALL keyword_create(keyword, __LOCATION__, name="ACCURACY", & 1101 description="Final accuracy requested in optimization (RHOEND)", & 1102 usage="ACCURACY 0.00001", & 1103 default_r_val=1.e-6_dp) 1104 CALL section_add_keyword(section, keyword) 1105 CALL keyword_release(keyword) 1106 1107 CALL keyword_create(keyword, __LOCATION__, name="STEP_SIZE", & 1108 description="Initial step size for search algorithm (RHOBEG)", & 1109 usage="STEP_SIZE 0.005", & 1110 default_r_val=0.005_dp) 1111 CALL section_add_keyword(section, keyword) 1112 CALL keyword_release(keyword) 1113 1114 CALL keyword_create(keyword, __LOCATION__, name="MAX_FUN", & 1115 description="Maximum number of function evaluations", & 1116 usage="MAX_FUN 1000", & 1117 default_i_val=5000) 1118 CALL section_add_keyword(section, keyword) 1119 CALL keyword_release(keyword) 1120 1121 CALL keyword_create(keyword, __LOCATION__, name="MAX_INIT", & 1122 description="Maximum number of re-initialization of Powell method", & 1123 usage="MAX_INIT 5", & 1124 default_i_val=1) 1125 CALL section_add_keyword(section, keyword) 1126 CALL keyword_release(keyword) 1127 1128 CALL keyword_create(keyword, __LOCATION__, name="STEP_SIZE_SCALING", & 1129 description="Scaling of Step Size on re-initialization of Powell method", & 1130 usage="STEP_SIZE_SCALING 0.80", & 1131 default_r_val=0.75_dp) 1132 CALL section_add_keyword(section, keyword) 1133 CALL keyword_release(keyword) 1134 1135 CALL keyword_create(keyword, __LOCATION__, name="WEIGHT_POT_VIRTUAL", & 1136 description="Weight for virtual states in pseudopotential optimization", & 1137 usage="WEIGHT_POT_VIRTUAL 1.0", & 1138 default_r_val=1._dp) 1139 CALL section_add_keyword(section, keyword) 1140 CALL keyword_release(keyword) 1141 1142 CALL keyword_create(keyword, __LOCATION__, name="WEIGHT_POT_SEMICORE", & 1143 description="Weight for semi core states in pseudopotential optimization", & 1144 usage="WEIGHT_POT_SEMICORE 1.0", & 1145 default_r_val=1._dp) 1146 CALL section_add_keyword(section, keyword) 1147 CALL keyword_release(keyword) 1148 1149 CALL keyword_create(keyword, __LOCATION__, name="WEIGHT_POT_VALENCE", & 1150 description="Weight for valence states in pseudopotential optimization", & 1151 usage="WEIGHT_POT_VALENCE 1.0", & 1152 default_r_val=1.0_dp) 1153 CALL section_add_keyword(section, keyword) 1154 CALL keyword_release(keyword) 1155 1156 CALL keyword_create(keyword, __LOCATION__, name="WEIGHT_POT_NODE", & 1157 description="Weight for node mismatch in pseudopotential optimization", & 1158 usage="WEIGHT_POT_NODE 1.0", & 1159 default_r_val=1.0_dp) 1160 CALL section_add_keyword(section, keyword) 1161 CALL keyword_release(keyword) 1162 1163 CALL keyword_create(keyword, __LOCATION__, name="WEIGHT_DELTA_ENERGY", & 1164 description="Weight for energy differences in pseudopotential optimization", & 1165 usage="WEIGHT_DELTA_ENERGY 1.0", & 1166 default_r_val=1._dp) 1167 CALL section_add_keyword(section, keyword) 1168 CALL keyword_release(keyword) 1169 1170 CALL keyword_create(keyword, __LOCATION__, name="WEIGHT_ELECTRON_CONFIGURATION", & 1171 description="Weight for different electronic states in optimization", & 1172 usage="WEIGHT_ELECTRON_CONFIGURATION 1.0 0.1 ...", & 1173 n_var=-1, type_of_var=real_t, default_r_val=1.0_dp) 1174 CALL section_add_keyword(section, keyword) 1175 CALL keyword_release(keyword) 1176 1177 CALL keyword_create(keyword, __LOCATION__, name="WEIGHT_METHOD", & 1178 description="Weight for different methods in optimization", & 1179 usage="WEIGHT_METHOD 1.0 0.1 ...", & 1180 n_var=-1, type_of_var=real_t, default_r_val=1.0_dp) 1181 CALL section_add_keyword(section, keyword) 1182 CALL keyword_release(keyword) 1183 1184 CALL keyword_create(keyword, __LOCATION__, name="TARGET_POT_VIRTUAL", & 1185 description="Target accuracy for virtual state eigenvalues in pseudopotential optimization", & 1186 usage="TARGET_POT_VIRTUAL 0.0001", & 1187 default_r_val=1.0e-3_dp, unit_str="hartree") 1188 CALL section_add_keyword(section, keyword) 1189 CALL keyword_release(keyword) 1190 1191 CALL keyword_create(keyword, __LOCATION__, name="TARGET_POT_VALENCE", & 1192 description="Target accuracy for valence state eigenvalues in pseudopotential optimization", & 1193 usage="TARGET_POT_VALENCE 0.0001", & 1194 default_r_val=1.0e-5_dp, unit_str="hartree") 1195 CALL section_add_keyword(section, keyword) 1196 CALL keyword_release(keyword) 1197 1198 CALL keyword_create(keyword, __LOCATION__, name="TARGET_POT_SEMICORE", & 1199 description="Target accuracy for semicore state eigenvalues in pseudopotential optimization", & 1200 usage="TARGET_POT_SEMICORE 0.01", & 1201 default_r_val=1.0e-3_dp, unit_str="hartree") 1202 CALL section_add_keyword(section, keyword) 1203 CALL keyword_release(keyword) 1204 1205 CALL keyword_create(keyword, __LOCATION__, name="TARGET_DELTA_ENERGY", & 1206 description="Target accuracy for energy differences in pseudopotential optimization", & 1207 usage="TARGET_DELTA_ENERGY 0.01", & 1208 default_r_val=1.0e-4_dp, unit_str="hartree") 1209 CALL section_add_keyword(section, keyword) 1210 CALL keyword_release(keyword) 1211 1212 CALL keyword_create(keyword, __LOCATION__, name="TARGET_PSIR0", & 1213 description="Minimum value for the wavefunctions at r=0 (only occupied states)"// & 1214 " Value=0 means keeping wfn(r=0)=0", & 1215 usage="TARGET_PSIR0 0.50", & 1216 default_r_val=0._dp) 1217 CALL section_add_keyword(section, keyword) 1218 CALL keyword_release(keyword) 1219 1220 CALL keyword_create(keyword, __LOCATION__, name="WEIGHT_PSIR0", & 1221 description="Weight for the wavefunctions at r=0 (only occupied states)", & 1222 usage="WEIGHT_PSIR0 0.01", & 1223 default_r_val=0._dp) 1224 CALL section_add_keyword(section, keyword) 1225 CALL keyword_release(keyword) 1226 1227 CALL keyword_create(keyword, __LOCATION__, name="RCOV_MULTIPLICATION", & 1228 description="Multiply Rcov integration limit for charge conservation", & 1229 usage="RCOV_MULTIPLICATION 1.10", & 1230 default_r_val=1._dp) 1231 CALL section_add_keyword(section, keyword) 1232 CALL keyword_release(keyword) 1233 1234 CALL keyword_create(keyword, __LOCATION__, name="SEMICORE_LEVEL", & 1235 description="Energy at which to consider a full shell as semicore", & 1236 usage="SEMICORE_LEVEL 1.0", & 1237 default_r_val=1._dp, unit_str="hartree") 1238 CALL section_add_keyword(section, keyword) 1239 CALL keyword_release(keyword) 1240 1241 CALL keyword_create(keyword, __LOCATION__, name="NOOPT_NLCC", & 1242 description="Don't optimize NLCC parameters.", & 1243 usage="NOOPT_NLCC T", & 1244 type_of_var=logical_t, & 1245 default_l_val=.FALSE.) 1246 CALL section_add_keyword(section, keyword) 1247 CALL keyword_release(keyword) 1248 1249 CALL keyword_create(keyword, __LOCATION__, name="PREOPT_NLCC", & 1250 description="Optimize NLCC parameters by fitting core charge density.", & 1251 usage="PREOPT_NLCC T", & 1252 type_of_var=logical_t, & 1253 default_l_val=.FALSE.) 1254 CALL section_add_keyword(section, keyword) 1255 CALL keyword_release(keyword) 1256 1257 END SUBROUTINE create_powell_section 1258 1259! ************************************************************************************************** 1260 1261END MODULE input_cp2k_atom 1262