| Line | Branch | Exec | Source |
|---|---|---|---|
| 1 | module raffle__generator | ||
| 2 | !! Module for generating random structures from host structures. | ||
| 3 | !! | ||
| 4 | !! This module contains the raffle generator type, which is used to generate | ||
| 5 | !! random structures from a host structure. The raffle generator uses | ||
| 6 | !! distribution functions to determine the placement of atoms in the | ||
| 7 | !! provided host structure. | ||
| 8 | use raffle__io_utils, only: stop_program, print_warning, suppress_warnings | ||
| 9 | use raffle__constants, only: real32 | ||
| 10 | use raffle__tools_infile, only: assign_val, assign_vec | ||
| 11 | use raffle__misc_linalg, only: modu | ||
| 12 | use raffle__misc, only: strip_null, set, shuffle, sort1D, to_upper | ||
| 13 | use raffle__geom_rw, only: basis_type | ||
| 14 | use raffle__geom_extd, only: extended_basis_type | ||
| 15 | use raffle__distribs_container, only: distribs_container_type | ||
| 16 | use raffle__geom_utils, only: basis_merge | ||
| 17 | use raffle__place_methods, only: & | ||
| 18 | place_method_void, place_method_rand, & | ||
| 19 | place_method_growth, place_method_walk, & | ||
| 20 | place_method_min | ||
| 21 | use raffle__viability, only: & | ||
| 22 | get_gridpoints_and_viability, update_gridpoints_and_viability | ||
| 23 | |||
| 24 | implicit none | ||
| 25 | |||
| 26 | |||
| 27 | private | ||
| 28 | public :: raffle_generator_type, stoichiometry_type | ||
| 29 | |||
| 30 | |||
| 31 | type :: stoichiometry_type | ||
| 32 | !! Type for storing the stoichiometry of atoms to be placed in the host | ||
| 33 | !! structure. | ||
| 34 | character(len=3) :: element | ||
| 35 | !! Element symbol. | ||
| 36 | integer :: num | ||
| 37 | !! Number of atoms. | ||
| 38 | end type stoichiometry_type | ||
| 39 | |||
| 40 | |||
| 41 | type :: raffle_generator_type | ||
| 42 | !! Type for instance of raffle generator. | ||
| 43 | !! | ||
| 44 | !! This type contains the parameters and methods for generating random | ||
| 45 | !! structures from a host structure, using the RAFFLE method. | ||
| 46 | integer :: num_structures = 0 | ||
| 47 | !! Number of structures generated. Initialised to zero. | ||
| 48 | type(basis_type) :: host | ||
| 49 | !! Host structure. | ||
| 50 | integer, dimension(3) :: grid = [0, 0, 0] | ||
| 51 | !! Grid to divide the host structure into along each axis. | ||
| 52 | real(real32), dimension(3) :: & | ||
| 53 | grid_offset = [0.5_real32, 0.5_real32, 0.5_real32] | ||
| 54 | !! Offset of the gridpoints. | ||
| 55 | real(real32) :: grid_spacing = 0.1_real32 | ||
| 56 | !! Spacing of the gridpoints. | ||
| 57 | real(real32), dimension(2,3) :: bounds = reshape( & | ||
| 58 | (/ & | ||
| 59 | 0.0_real32, 1.0_real32, & | ||
| 60 | 0.0_real32, 1.0_real32, & | ||
| 61 | 0.0_real32, 1.0_real32 & | ||
| 62 | /), [2,3] & | ||
| 63 | ) | ||
| 64 | !! Bounds for atom placement. | ||
| 65 | type(distribs_container_type) :: distributions | ||
| 66 | !! Distribution function container for the 2-, 3-, and 4-body interactions. | ||
| 67 | integer :: max_attempts = 10000 | ||
| 68 | !! Limit for the number of attempts to place an atom. | ||
| 69 | real(real32) :: & | ||
| 70 | walk_step_size_coarse = 1._real32, & | ||
| 71 | walk_step_size_fine = 0.1_real32 | ||
| 72 | !! Step size for the walk and grow methods. | ||
| 73 | real(real32), dimension(5) :: method_ratio | ||
| 74 | !! Ratio of each placement method. | ||
| 75 | type(basis_type), dimension(:), allocatable :: structures | ||
| 76 | !! Generated structures. | ||
| 77 | contains | ||
| 78 | procedure, pass(this) :: set_host | ||
| 79 | !! Procedure to set the host structure. | ||
| 80 | procedure, pass(this) :: set_grid | ||
| 81 | !! Procedure to set the grid for the raffle generator. | ||
| 82 | procedure, pass(this) :: reset_grid | ||
| 83 | !! Procedure to reset the grid for the raffle generator. | ||
| 84 | procedure, pass(this) :: set_bounds | ||
| 85 | !! Procedure to set the bounds for the raffle generator. | ||
| 86 | procedure, pass(this) :: reset_bounds | ||
| 87 | !! Procedure to reset the bounds for the raffle generator. | ||
| 88 | procedure, pass(this) :: generate | ||
| 89 | !! Procedure to generate random structures. | ||
| 90 | procedure, pass(this), private :: generate_structure | ||
| 91 | !! Procedure to generate a single random structure. | ||
| 92 | procedure, pass(this) :: get_structures | ||
| 93 | !! Procedure to return the generated structures. | ||
| 94 | procedure, pass(this) :: set_structures | ||
| 95 | !! Procedure to set the array of generated structures. | ||
| 96 | procedure, pass(this) :: remove_structure | ||
| 97 | !! Procedure to remove a structure from the array of generated structures. | ||
| 98 | procedure, pass(this) :: evaluate | ||
| 99 | !! Procedure to evaluate the viability of a structure. | ||
| 100 | |||
| 101 | procedure, pass(this) :: print_settings => print_generator_settings | ||
| 102 | !! Procedure to print the raffle generator settings. | ||
| 103 | procedure, pass(this) :: read_settings => read_generator_settings | ||
| 104 | !! Procedure to read the raffle generator settings. | ||
| 105 | end type raffle_generator_type | ||
| 106 | |||
| 107 | interface raffle_generator_type | ||
| 108 | !! Constructor for the raffle generator type. | ||
| 109 | module function init_raffle_generator( & | ||
| 110 | host, & | ||
| 111 | width, sigma, cutoff_min, cutoff_max) result(generator) | ||
| 112 | type(basis_type), intent(in), optional :: host | ||
| 113 | real(real32), dimension(3), intent(in), optional :: width | ||
| 114 | real(real32), dimension(3), intent(in), optional :: sigma | ||
| 115 | real(real32), dimension(3), intent(in), optional :: cutoff_min | ||
| 116 | real(real32), dimension(3), intent(in), optional :: cutoff_max | ||
| 117 | type(raffle_generator_type) :: generator | ||
| 118 | end function init_raffle_generator | ||
| 119 | end interface raffle_generator_type | ||
| 120 | |||
| 121 | |||
| 122 | contains | ||
| 123 | |||
| 124 | !############################################################################### | ||
| 125 | 2 | module function init_raffle_generator( & | |
| 126 | host, width, sigma, cutoff_min, cutoff_max & | ||
| 127 | ) result(generator) | ||
| 128 | !! Initialise an instance of the raffle generator. | ||
| 129 | !! | ||
| 130 | !! Set up run-independent parameters. | ||
| 131 | implicit none | ||
| 132 | |||
| 133 | ! Arguments | ||
| 134 | type(basis_type), intent(in), optional :: host | ||
| 135 | !! Basis of the host structure. | ||
| 136 | real(real32), dimension(3), intent(in), optional :: width | ||
| 137 | !! Width of the gaussians used in the 2-, 3-, and 4-body | ||
| 138 | !! distribution functions. | ||
| 139 | real(real32), dimension(3), intent(in), optional :: sigma | ||
| 140 | !! Width of the gaussians used in the 2-, 3-, and 4-body | ||
| 141 | !! distribution functions. | ||
| 142 | real(real32), dimension(3), intent(in), optional :: cutoff_min | ||
| 143 | !! Minimum cutoff for the 2-, 3-, and 4-body distribution functions. | ||
| 144 | real(real32), dimension(3), intent(in), optional :: cutoff_max | ||
| 145 | !! Maximum cutoff for the 2-, 3-, and 4-body distribution functions. | ||
| 146 | |||
| 147 | ! Local variables | ||
| 148 | type(raffle_generator_type) :: generator | ||
| 149 | !! Instance of the raffle generator. | ||
| 150 | |||
| 151 | ! Handle optional arguments | ||
| 152 | ! Set up the host structure | ||
| 153 | 1 | if(present(host)) call generator%set_host(host) | |
| 154 | |||
| 155 | ! Set up the distribution function parameters | ||
| 156 |
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2 | if( present(width) ) & |
| 157 | 1 | call generator%distributions%set_width(width) | |
| 158 |
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2 | if( present(sigma) ) & |
| 159 | 1 | call generator%distributions%set_sigma(sigma) | |
| 160 |
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2 | if( present(cutoff_min) ) & |
| 161 | 1 | call generator%distributions%set_cutoff_min(cutoff_min) | |
| 162 |
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2 | if( present(cutoff_max) ) & |
| 163 | 1 | call generator%distributions%set_cutoff_max(cutoff_max) | |
| 164 | |||
| 165 |
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132 | end function init_raffle_generator |
| 166 | !############################################################################### | ||
| 167 | |||
| 168 | |||
| 169 | !############################################################################### | ||
| 170 | 5 | subroutine set_host(this, host) | |
| 171 | !! Set the host structure. | ||
| 172 | !! | ||
| 173 | !! This procedure sets the host structure for the raffle generator. | ||
| 174 | implicit none | ||
| 175 | |||
| 176 | ! Arguments | ||
| 177 | class(raffle_generator_type), intent(inout) :: this | ||
| 178 | !! Instance of the raffle generator. | ||
| 179 | class(basis_type), intent(in) :: host | ||
| 180 | !! Basis of the host structure. | ||
| 181 | |||
| 182 | ! Local variables | ||
| 183 | integer :: i | ||
| 184 | !! Loop index. | ||
| 185 | |||
| 186 | |||
| 187 | 5 | call this%host%copy(host) | |
| 188 | 5 | call this%distributions%host_system%set(this%host) | |
| 189 | |||
| 190 | 5 | call this%set_grid() | |
| 191 | 5 | end subroutine set_host | |
| 192 | !############################################################################### | ||
| 193 | |||
| 194 | |||
| 195 | !############################################################################### | ||
| 196 | 15 | subroutine set_grid(this, grid, grid_spacing, grid_offset) | |
| 197 | !! Set the grid for the raffle generator. | ||
| 198 | !! | ||
| 199 | !! This procedure sets the grid for the raffle generator. The grid is used | ||
| 200 | !! to divide the host structure into bins along each axis on which | ||
| 201 | !! atom placement viability will be evaluated | ||
| 202 | implicit none | ||
| 203 | |||
| 204 | ! Arguments | ||
| 205 | class(raffle_generator_type), intent(inout) :: this | ||
| 206 | !! Instance of the raffle generator. | ||
| 207 | integer, dimension(3), intent(in), optional :: grid | ||
| 208 | !! Number of bins to divide the host structure into along each axis. | ||
| 209 | real(real32), intent(in), optional :: grid_spacing | ||
| 210 | !! Spacing of the bins. | ||
| 211 | real(real32), dimension(3), intent(in), optional :: grid_offset | ||
| 212 | !! Offset of the gridpoints. | ||
| 213 | |||
| 214 | ! Local variables | ||
| 215 | integer :: i | ||
| 216 | !! Loop index. | ||
| 217 | |||
| 218 | |||
| 219 |
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15 | if(present(grid).and.present(grid_spacing)) then |
| 220 | 1 | call this%reset_grid() | |
| 221 | 1 | call stop_program("Cannot set grid and grid spacing simultaneously") | |
| 222 | 1 | return | |
| 223 |
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14 | elseif(present(grid_spacing)) then |
| 224 | 6 | this%grid_spacing = grid_spacing | |
| 225 |
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24 | this%grid = 0 |
| 226 |
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8 | elseif(present(grid)) then |
| 227 |
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4 | this%grid = grid |
| 228 | end if | ||
| 229 | |||
| 230 |
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26 | if(present(grid_offset)) this%grid_offset = grid_offset |
| 231 | |||
| 232 |
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50 | if(all(this%grid.eq.0))then |
| 233 |
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12 | if(allocated(this%host%spec))then |
| 234 |
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48 | do i = 1, 3 |
| 235 | this%grid(i) = nint( & | ||
| 236 | ( this%bounds(2,i) - this%bounds(1,i) ) * & | ||
| 237 | modu(this%host%lat(i,:)) / this%grid_spacing & | ||
| 238 | 48 | ) | |
| 239 | end do | ||
| 240 | end if | ||
| 241 | end if | ||
| 242 | |||
| 243 | end subroutine set_grid | ||
| 244 | !############################################################################### | ||
| 245 | |||
| 246 | |||
| 247 | !############################################################################### | ||
| 248 | 4 | subroutine reset_grid(this) | |
| 249 | !! Reset the grid for the raffle generator. | ||
| 250 | implicit none | ||
| 251 | |||
| 252 | ! Arguments | ||
| 253 | class(raffle_generator_type), intent(inout) :: this | ||
| 254 | !! Instance of the raffle generator. | ||
| 255 | |||
| 256 |
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16 | this%grid = 0 |
| 257 | 4 | end subroutine reset_grid | |
| 258 | !############################################################################### | ||
| 259 | |||
| 260 | |||
| 261 | !############################################################################### | ||
| 262 | 2 | subroutine set_bounds(this, bounds) | |
| 263 | !! Set the bounds for the raffle generator. | ||
| 264 | !! | ||
| 265 | !! This procedure sets the bounds for the raffle generator. The bounds are | ||
| 266 | !! used to determine the placement of atoms in the host structure. | ||
| 267 | implicit none | ||
| 268 | |||
| 269 | ! Arguments | ||
| 270 | class(raffle_generator_type), intent(inout) :: this | ||
| 271 | !! Instance of the raffle generator. | ||
| 272 | real(real32), dimension(2,3), intent(in) :: bounds | ||
| 273 | !! Bounds for atom placement. | ||
| 274 | |||
| 275 |
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20 | this%bounds = bounds |
| 276 | 2 | call this%set_grid() | |
| 277 | |||
| 278 | 2 | end subroutine set_bounds | |
| 279 | !############################################################################### | ||
| 280 | |||
| 281 | |||
| 282 | !############################################################################### | ||
| 283 | 2 | subroutine reset_bounds(this) | |
| 284 | !! Reset the grid for the raffle generator. | ||
| 285 | implicit none | ||
| 286 | |||
| 287 | ! Arguments | ||
| 288 | class(raffle_generator_type), intent(inout) :: this | ||
| 289 | !! Instance of the raffle generator. | ||
| 290 | |||
| 291 |
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8 | this%bounds(1,:) = 0.0_real32 |
| 292 |
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8 | this%bounds(2,:) = 1.0_real32 |
| 293 | 2 | end subroutine reset_bounds | |
| 294 | !############################################################################### | ||
| 295 | |||
| 296 | |||
| 297 | |||
| 298 | !############################################################################### | ||
| 299 | 4 | subroutine generate(this, num_structures, & | |
| 300 | 4 | stoichiometry, method_ratio, seed, settings_out_file, & | |
| 301 | verbose, exit_code & | ||
| 302 | ) | ||
| 303 | !! Generate random structures. | ||
| 304 | !! | ||
| 305 | !! This procedure generates random structures from the contained host | ||
| 306 | !! structure and the stoichiometry argument. The number of structures to | ||
| 307 | !! generate is specified by the num_structures argument. | ||
| 308 | !! The ratio of placement methods to be sampled is defined by method_ratio. | ||
| 309 | implicit none | ||
| 310 | |||
| 311 | ! Arguments | ||
| 312 | class(raffle_generator_type), intent(inout) :: this | ||
| 313 | !! Instance of the raffle generator. | ||
| 314 | integer, intent(in) :: num_structures | ||
| 315 | !! Number of structures to generate. | ||
| 316 | type(stoichiometry_type), dimension(:), intent(in) :: stoichiometry | ||
| 317 | !! Stoichiometry of the structures to generate. | ||
| 318 | real(real32), dimension(5), intent(in), optional :: method_ratio | ||
| 319 | !! Ratio of each placement method. | ||
| 320 | integer, intent(in), optional :: seed | ||
| 321 | !! Seed for the random number generator. | ||
| 322 | character(*), intent(in), optional :: settings_out_file | ||
| 323 | !! File to print the settings to. | ||
| 324 | integer, intent(in), optional :: verbose | ||
| 325 | !! Verbosity level. | ||
| 326 | integer, intent(out), optional :: exit_code | ||
| 327 | !! Exit code. | ||
| 328 | |||
| 329 | ! Local variables | ||
| 330 | integer :: i, j, k, istructure, num_structures_old, num_structures_new | ||
| 331 | !! Loop counters. | ||
| 332 | integer :: exit_code_ | ||
| 333 | !! Exit code. | ||
| 334 | integer :: num_seed | ||
| 335 | !! Number of seeds for the random number generator. | ||
| 336 | integer :: num_insert_atoms, num_insert_species | ||
| 337 | !! Number of atoms and species to insert (from stoichiometry). | ||
| 338 | real(real32) :: ratio_norm | ||
| 339 | !! Normalisation factor for the method ratios. | ||
| 340 | logical :: success | ||
| 341 | !! Boolean comparison of element symbols. | ||
| 342 | integer :: verbose_ | ||
| 343 | !! Verbosity level. | ||
| 344 | logical :: suppress_warnings_store | ||
| 345 | !! Boolean to store the suppress_warnings value. | ||
| 346 |
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64 | type(basis_type) :: basis_template |
| 347 | !! Basis of the structure to generate (i.e. allocated species and atoms). | ||
| 348 | real(real32), dimension(5) :: & | ||
| 349 | method_rand_limit = & | ||
| 350 | [1.0_real32, 0.1_real32, 0.5_real32, 0.5_real32, 1.0_real32] | ||
| 351 | !! Default ratio of each placement method. | ||
| 352 | |||
| 353 | 4 | integer, dimension(:), allocatable :: seed_arr | |
| 354 | !! Array of seeds for the random number generator. | ||
| 355 | 4 | type(basis_type), dimension(:), allocatable :: tmp_structures | |
| 356 | !! Temporary array of structures (for memory reallocation). | ||
| 357 | |||
| 358 | 4 | integer, dimension(:,:), allocatable :: placement_list | |
| 359 | !! List of possible atoms to place in the structure. | ||
| 360 | |||
| 361 | |||
| 362 | !--------------------------------------------------------------------------- | ||
| 363 | ! Set the verbosity level | ||
| 364 | !--------------------------------------------------------------------------- | ||
| 365 | 4 | exit_code_ = 0 | |
| 366 | 4 | verbose_ = 0 | |
| 367 |
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4 | if(present(verbose)) verbose_ = verbose |
| 368 |
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4 | if(verbose_ .eq. 0)then |
| 369 | 1 | suppress_warnings_store = suppress_warnings | |
| 370 | 1 | suppress_warnings = .true. | |
| 371 | end if | ||
| 372 | |||
| 373 | |||
| 374 | !--------------------------------------------------------------------------- | ||
| 375 | ! Set the placement method selection limit numbers | ||
| 376 | !--------------------------------------------------------------------------- | ||
| 377 |
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4 | if(verbose_.gt.0) write(*,*) "Setting method ratios" |
| 378 |
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4 | if(present(method_ratio))then |
| 379 | 4 | method_rand_limit = method_ratio | |
| 380 | else | ||
| 381 | ✗ | method_rand_limit = this%method_ratio | |
| 382 | end if | ||
| 383 |
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24 | this%method_ratio = method_rand_limit |
| 384 |
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24 | ratio_norm = real(sum(method_rand_limit), real32) |
| 385 |
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24 | method_rand_limit = method_rand_limit / ratio_norm |
| 386 |
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20 | do i = 2, 5, 1 |
| 387 | 20 | method_rand_limit(i) = method_rand_limit(i) + method_rand_limit(i-1) | |
| 388 | end do | ||
| 389 |
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4 | if(verbose_.gt.0) write(*,*) & |
| 390 | 3 | "Method random limits (void, rand, walk, grow, min): ", & | |
| 391 | 6 | method_rand_limit | |
| 392 | |||
| 393 | |||
| 394 | !--------------------------------------------------------------------------- | ||
| 395 | ! Print the settings to a file | ||
| 396 | !--------------------------------------------------------------------------- | ||
| 397 |
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4 | if(present(settings_out_file))then |
| 398 | ✗ | if(trim(settings_out_file).ne."")then | |
| 399 | ✗ | call this%print_settings(settings_out_file) | |
| 400 | end if | ||
| 401 | end if | ||
| 402 | |||
| 403 | !--------------------------------------------------------------------------- | ||
| 404 | ! Set the random seed | ||
| 405 | !--------------------------------------------------------------------------- | ||
| 406 |
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4 | if(present(seed))then |
| 407 | 3 | call random_seed(size=num_seed) | |
| 408 |
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3 | allocate(seed_arr(num_seed)) |
| 409 |
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27 | seed_arr = seed |
| 410 | 3 | call random_seed(put=seed_arr) | |
| 411 | else | ||
| 412 | 1 | call random_seed(size=num_seed) | |
| 413 |
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1 | allocate(seed_arr(num_seed)) |
| 414 | 1 | call random_seed(get=seed_arr) | |
| 415 | end if | ||
| 416 | |||
| 417 | |||
| 418 | !--------------------------------------------------------------------------- | ||
| 419 | ! allocate memory for structures | ||
| 420 | !--------------------------------------------------------------------------- | ||
| 421 |
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4 | if(verbose_.gt.0) write(*,*) "Allocating memory for structures" |
| 422 |
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4 | if(.not.allocated(this%structures))then |
| 423 |
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33 | allocate(this%structures(num_structures)) |
| 424 | else | ||
| 425 |
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36 | allocate(tmp_structures(this%num_structures + num_structures)) |
| 426 | tmp_structures(:this%num_structures) = & | ||
| 427 |
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4 | this%structures(:this%num_structures) |
| 428 |
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6 | call move_alloc(tmp_structures, this%structures) |
| 429 | end if | ||
| 430 | |||
| 431 | |||
| 432 | !--------------------------------------------------------------------------- | ||
| 433 | ! set up the template basis for generated structures | ||
| 434 | !--------------------------------------------------------------------------- | ||
| 435 |
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4 | if(verbose_.gt.0) write(*,*) "Setting up basis store" |
| 436 | 4 | num_insert_species = size(stoichiometry) | |
| 437 |
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8 | num_insert_atoms = sum(stoichiometry(:)%num) |
| 438 |
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8 | allocate(basis_template%spec(num_insert_species)) |
| 439 |
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8 | do i = 1, size(stoichiometry) |
| 440 | 8 | basis_template%spec(i)%name = strip_null(stoichiometry(i)%element) | |
| 441 | end do | ||
| 442 |
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8 | basis_template%spec(:)%num = stoichiometry(:)%num |
| 443 | 4 | basis_template%natom = num_insert_atoms | |
| 444 | 4 | basis_template%nspec = num_insert_species | |
| 445 | 4 | basis_template%sysname = "inserts" | |
| 446 | |||
| 447 |
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8 | do i = 1, basis_template%nspec |
| 448 | allocate( & | ||
| 449 | ✗ | basis_template%spec(i)%atom(basis_template%spec(i)%num,3), & | |
| 450 | source = 0._real32 & | ||
| 451 |
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128 | ) |
| 452 | end do | ||
| 453 |
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4 | if(.not.allocated(this%host%spec))then |
| 454 | 1 | call stop_program("Host structure not set") | |
| 455 | 1 | return | |
| 456 | end if | ||
| 457 |
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9 | basis_template = basis_merge(this%host,basis_template) |
| 458 |
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39 | basis_template%lat = this%host%lat |
| 459 | |||
| 460 | |||
| 461 | !--------------------------------------------------------------------------- | ||
| 462 | ! ensure host element map is set | ||
| 463 | !--------------------------------------------------------------------------- | ||
| 464 | call this%distributions%set_element_map( & | ||
| 465 | [ basis_template%spec(:)%name ] & | ||
| 466 |
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9 | ) |
| 467 | call this%distributions%host_system%set_element_map( & | ||
| 468 | this%distributions%element_info & | ||
| 469 | 3 | ) | |
| 470 | |||
| 471 | |||
| 472 | !--------------------------------------------------------------------------- | ||
| 473 | ! generate the placement list | ||
| 474 | ! placement list is the list of number of atoms of each species that can be | ||
| 475 | ! placed in the structure | ||
| 476 | ! ... the second dimension is the index of the species and atom in the | ||
| 477 | ! ... basis_template | ||
| 478 | !--------------------------------------------------------------------------- | ||
| 479 |
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3 | if(verbose_.gt.0) write(*,*) "Generating placement list" |
| 480 |
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3 | allocate(placement_list(2, num_insert_atoms)) |
| 481 | 3 | k = 0 | |
| 482 |
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6 | spec_loop1: do i = 1, basis_template%nspec |
| 483 | 3 | success = .false. | |
| 484 |
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6 | do j = 1, size(stoichiometry) |
| 485 |
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6 | if( & |
| 486 | trim(basis_template%spec(i)%name) .eq. & | ||
| 487 | trim(strip_null(stoichiometry(j)%element)) & | ||
| 488 | 9 | ) success = .true. | |
| 489 | end do | ||
| 490 |
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3 | if(.not.success) cycle |
| 491 |
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6 | if(i.gt.this%host%nspec)then |
| 492 | ✗ | do j = 1, basis_template%spec(i)%num | |
| 493 | ✗ | k = k + 1 | |
| 494 | ✗ | placement_list(1,k) = i | |
| 495 | ✗ | placement_list(2,k) = j | |
| 496 | end do | ||
| 497 | else | ||
| 498 |
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55 | do j = 1, basis_template%spec(i)%num |
| 499 |
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52 | if(j.le.this%host%spec(i)%num) cycle |
| 500 | 28 | k = k + 1 | |
| 501 | 28 | placement_list(1,k) = i | |
| 502 | 31 | placement_list(2,k) = j | |
| 503 | end do | ||
| 504 | end if | ||
| 505 | end do spec_loop1 | ||
| 506 | |||
| 507 | |||
| 508 | !--------------------------------------------------------------------------- | ||
| 509 | ! generate the structures | ||
| 510 | !--------------------------------------------------------------------------- | ||
| 511 |
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3 | if(verbose_.gt.0) write(*,*) "Entering structure generation loop" |
| 512 | 3 | num_structures_old = this%num_structures | |
| 513 | 3 | num_structures_new = this%num_structures + num_structures | |
| 514 |
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6 | structure_loop: do istructure = num_structures_old + 1, num_structures_new |
| 515 | |||
| 516 |
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3 | if(verbose_.gt.0) write(*,*) "Generating structure", istructure |
| 517 | call this%structures(istructure)%copy( basis = & | ||
| 518 | this%generate_structure( & | ||
| 519 | basis_template, & | ||
| 520 | placement_list, & | ||
| 521 | method_rand_limit, & | ||
| 522 | verbose_, & | ||
| 523 | exit_code_ & | ||
| 524 | ) & | ||
| 525 |
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15 | ) |
| 526 | 6 | this%num_structures = istructure | |
| 527 | |||
| 528 | end do structure_loop | ||
| 529 |
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3 | if(verbose_ .gt. 0 .and. exit_code_ .eq. 0) & |
| 530 | 1 | write(*,*) "Finished generating structures" | |
| 531 | |||
| 532 |
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3 | if(verbose_ .eq. 0)then |
| 533 | 1 | suppress_warnings = suppress_warnings_store | |
| 534 | end if | ||
| 535 | |||
| 536 |
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3 | if(present(exit_code))then |
| 537 | ✗ | exit_code = exit_code_ | |
| 538 |
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3 | elseif(exit_code_ .ne. 0)then |
| 539 | 1 | call stop_program("Error generating structures", exit_code_) | |
| 540 | end if | ||
| 541 | |||
| 542 |
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16 | end subroutine generate |
| 543 | !############################################################################### | ||
| 544 | |||
| 545 | |||
| 546 | !############################################################################### | ||
| 547 | 3 | function generate_structure( & | |
| 548 | this, & | ||
| 549 | basis_initial, & | ||
| 550 | 3 | placement_list, method_rand_limit, verbose, & | |
| 551 | exit_code & | ||
| 552 | ) result(basis) | ||
| 553 | !! Generate a single random structure. | ||
| 554 | !! | ||
| 555 | !! This function generates a single random structure from a host structure | ||
| 556 | !! by placing atoms according to the ratio of placement methods. | ||
| 557 | !! The input host structure will already have all host and insert species | ||
| 558 | !! and atoms allocated. The placement list specifies the atoms in the | ||
| 559 | !! host structure to be replaced by insert atoms. | ||
| 560 | implicit none | ||
| 561 | |||
| 562 | ! Arguments | ||
| 563 | class(raffle_generator_type), intent(in) :: this | ||
| 564 | !! Instance of the raffle generator. | ||
| 565 | type(basis_type), intent(in) :: basis_initial | ||
| 566 | !! Initial basis to build upon. | ||
| 567 | integer, dimension(:,:), intent(in) :: placement_list | ||
| 568 | !! List of possible placements. | ||
| 569 | real(real32), dimension(5) :: method_rand_limit | ||
| 570 | !! Upper limit of the random number to call each placement method. | ||
| 571 | type(extended_basis_type) :: basis | ||
| 572 | !! Generated basis. | ||
| 573 | integer, intent(in) :: verbose | ||
| 574 | !! Verbosity level. | ||
| 575 | integer, intent(inout) :: exit_code | ||
| 576 | !! Exit code. | ||
| 577 | |||
| 578 | ! Local variables | ||
| 579 | integer :: iplaced, void_ticker | ||
| 580 | !! Loop counters. | ||
| 581 | integer :: num_insert_atoms | ||
| 582 | !! Number of atoms to insert. | ||
| 583 | real(real32) :: rtmp1 | ||
| 584 | !! Random number. | ||
| 585 | logical :: skip_min | ||
| 586 | !! Boolean for skipping the minimum method. | ||
| 587 | logical :: viable | ||
| 588 | !! Boolean for viable placement. | ||
| 589 | logical :: placement_aborted | ||
| 590 | !! Boolean for aborted placement. | ||
| 591 | integer, dimension(size(placement_list,1),size(placement_list,2)) :: & | ||
| 592 | 6 | placement_list_shuffled | |
| 593 | !! Shuffled placement list. | ||
| 594 | real(real32), dimension(3) :: point | ||
| 595 | !! Coordinate of the atom to place. | ||
| 596 | real(real32), dimension(5) :: method_rand_limit_, method_rand_limit_store | ||
| 597 | !! Temporary random limit of each placement method. | ||
| 598 | !! This is used to update the contribution of the global minimum method if | ||
| 599 | !! no viable gridpoints are found. | ||
| 600 | 3 | integer, dimension(:), allocatable :: species_index_list | |
| 601 | !! List of species indices to add. | ||
| 602 | 3 | real(real32), dimension(:,:), allocatable :: gridpoint_viability | |
| 603 | !! Viable gridpoints for placing atoms. | ||
| 604 | character(len=256) :: stop_msg, warn_msg | ||
| 605 | !! Error message. | ||
| 606 | |||
| 607 | |||
| 608 | !--------------------------------------------------------------------------- | ||
| 609 | ! initialise the basis | ||
| 610 | !--------------------------------------------------------------------------- | ||
| 611 | 3 | call basis%copy(basis_initial) | |
| 612 | call basis%create_images( & | ||
| 613 | max_bondlength = this%distributions%cutoff_max(1), & | ||
| 614 | atom_ignore_list = placement_list & | ||
| 615 | 3 | ) | |
| 616 | 3 | num_insert_atoms = basis%natom - this%host%natom | |
| 617 | |||
| 618 | |||
| 619 | !--------------------------------------------------------------------------- | ||
| 620 | ! shuffle the placement list | ||
| 621 | !--------------------------------------------------------------------------- | ||
| 622 |
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99 | placement_list_shuffled = placement_list |
| 623 | 3 | call shuffle(placement_list_shuffled,2) | |
| 624 | |||
| 625 | |||
| 626 | !--------------------------------------------------------------------------- | ||
| 627 | ! generate species index list to add | ||
| 628 | !--------------------------------------------------------------------------- | ||
| 629 |
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35 | species_index_list = placement_list_shuffled(1,:) |
| 630 | 3 | call set(species_index_list) | |
| 631 | |||
| 632 | |||
| 633 | !--------------------------------------------------------------------------- | ||
| 634 | ! check for viable gridpoints | ||
| 635 | !--------------------------------------------------------------------------- | ||
| 636 | 3 | method_rand_limit_ = method_rand_limit | |
| 637 | gridpoint_viability = get_gridpoints_and_viability( & | ||
| 638 | this%distributions, & | ||
| 639 | this%grid, & | ||
| 640 | this%bounds, & | ||
| 641 | basis, & | ||
| 642 | species_index_list, & | ||
| 643 | [ this%distributions%bond_info(:)%radius_covalent ], & | ||
| 644 | placement_list_shuffled, & | ||
| 645 | this%grid_offset & | ||
| 646 |
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117945 | ) |
| 647 | |||
| 648 | |||
| 649 | !--------------------------------------------------------------------------- | ||
| 650 | ! place the atoms according to the method ratios | ||
| 651 | !--------------------------------------------------------------------------- | ||
| 652 | 3 | iplaced = 0 | |
| 653 | 3 | void_ticker = 0 | |
| 654 | 3 | viable = .false. | |
| 655 | 3 | skip_min = .false. | |
| 656 | 3 | placement_aborted = .false. | |
| 657 |
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27 | placement_loop: do while (iplaced.lt.num_insert_atoms) |
| 658 | !------------------------------------------------------------------------ | ||
| 659 | ! check if there are any viable gridpoints remaining | ||
| 660 | !------------------------------------------------------------------------ | ||
| 661 |
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26 | if(viable)then |
| 662 |
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23 | if(allocated(gridpoint_viability)) & |
| 663 | call update_gridpoints_and_viability( & | ||
| 664 | gridpoint_viability, & | ||
| 665 | this%distributions, & | ||
| 666 | basis, & | ||
| 667 | species_index_list, & | ||
| 668 | [ placement_list_shuffled(:,iplaced) ], & | ||
| 669 | [ this%distributions%bond_info(:)%radius_covalent ], & | ||
| 670 | placement_list_shuffled(:,iplaced+1:) & | ||
| 671 |
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161 | ) |
| 672 | end if | ||
| 673 |
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26 | if(.not.allocated(gridpoint_viability))then |
| 674 | ✗ | write(warn_msg, '("No more viable gridpoints")') | |
| 675 | warn_msg = trim(warn_msg) // & | ||
| 676 | achar(13) // achar(10) // & | ||
| 677 | ✗ | "Stopping atom placement for this structure" | |
| 678 | ✗ | call print_warning(warn_msg) | |
| 679 | ✗ | placement_aborted = .true. | |
| 680 | ✗ | exit placement_loop | |
| 681 | end if | ||
| 682 | 26 | viable = .false. | |
| 683 | !------------------------------------------------------------------------ | ||
| 684 | ! Choose a placement method | ||
| 685 | ! call a random number and query the method ratios | ||
| 686 | !------------------------------------------------------------------------ | ||
| 687 | 26 | call random_number(rtmp1) | |
| 688 |
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26 | if(rtmp1.le.method_rand_limit_(1)) then |
| 689 | ✗ | if(verbose.gt.0) write(*,*) "Add Atom Void" | |
| 690 | point = place_method_void( & | ||
| 691 | gridpoint_viability, & | ||
| 692 | basis, & | ||
| 693 | placement_list_shuffled(:,iplaced+1:), viable & | ||
| 694 | ✗ | ) | |
| 695 |
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26 | elseif(rtmp1.le.method_rand_limit_(2)) then |
| 696 | ✗ | if(verbose.gt.0) write(*,*) "Add Atom Random" | |
| 697 | point = place_method_rand( & | ||
| 698 | this%distributions, & | ||
| 699 | this%bounds, & | ||
| 700 | basis, & | ||
| 701 | placement_list_shuffled(:,iplaced+1:), & | ||
| 702 | [ this%distributions%bond_info(:)%radius_covalent ], & | ||
| 703 | this%max_attempts, & | ||
| 704 | viable & | ||
| 705 | ✗ | ) | |
| 706 |
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26 | elseif(rtmp1.le.method_rand_limit_(3)) then |
| 707 | ✗ | if(verbose.gt.0) write(*,*) "Add Atom Walk" | |
| 708 | point = place_method_walk( & | ||
| 709 | this%distributions, & | ||
| 710 | this%bounds, & | ||
| 711 | basis, & | ||
| 712 | placement_list_shuffled(:,iplaced+1:), & | ||
| 713 | [ this%distributions%bond_info(:)%radius_covalent ], & | ||
| 714 | this%max_attempts, & | ||
| 715 | this%walk_step_size_coarse, this%walk_step_size_fine, & | ||
| 716 | viable & | ||
| 717 | ✗ | ) | |
| 718 |
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26 | elseif(rtmp1.le.method_rand_limit_(4)) then |
| 719 | ✗ | if(iplaced.eq.0)then | |
| 720 | ✗ | if(verbose.gt.0) write(*,*) "Add Atom Random (growth seed)" | |
| 721 | point = place_method_rand( & | ||
| 722 | this%distributions, & | ||
| 723 | this%bounds, & | ||
| 724 | basis, & | ||
| 725 | placement_list_shuffled(:,iplaced+1:), & | ||
| 726 | [ this%distributions%bond_info(:)%radius_covalent ], & | ||
| 727 | this%max_attempts, & | ||
| 728 | viable & | ||
| 729 | ✗ | ) | |
| 730 | else | ||
| 731 | ✗ | if(verbose.gt.0) write(*,*) "Add Atom Growth" | |
| 732 | point = place_method_growth( & | ||
| 733 | this%distributions, & | ||
| 734 | basis%spec(placement_list_shuffled(1,iplaced))%atom( & | ||
| 735 | placement_list_shuffled(2,iplaced),:3 & | ||
| 736 | ), & | ||
| 737 | placement_list_shuffled(1,iplaced), & | ||
| 738 | this%bounds, & | ||
| 739 | basis, & | ||
| 740 | placement_list_shuffled(:,iplaced+1:), & | ||
| 741 | [ this%distributions%bond_info(:)%radius_covalent ], & | ||
| 742 | this%max_attempts, & | ||
| 743 | this%walk_step_size_coarse, this%walk_step_size_fine, & | ||
| 744 | viable & | ||
| 745 | ✗ | ) | |
| 746 | end if | ||
| 747 |
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26 | elseif(rtmp1.le.method_rand_limit_(5)) then |
| 748 |
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26 | if(verbose.gt.0) write(*,*) "Add Atom Minimum" |
| 749 | point = place_method_min( gridpoint_viability, & | ||
| 750 | placement_list_shuffled(1,iplaced+1), & | ||
| 751 | species_index_list, & | ||
| 752 | viable & | ||
| 753 | 26 | ) | |
| 754 |
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26 | if(.not. viable .and. abs(method_rand_limit_(4)).lt.1.E-6)then |
| 755 | write(warn_msg, & | ||
| 756 | '("Minimum method failed, no other methods available")' & | ||
| 757 | 2 | ) | |
| 758 | warn_msg = trim(warn_msg) // & | ||
| 759 | achar(13) // achar(10) // & | ||
| 760 |
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2 | "Stopping atom placement for this structure" |
| 761 | 2 | call print_warning(warn_msg) | |
| 762 | 2 | placement_aborted = .true. | |
| 763 | 2 | exit placement_loop | |
| 764 |
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24 | elseif(.not.viable)then |
| 765 | ✗ | skip_min = .true. | |
| 766 | ✗ | method_rand_limit_store = method_rand_limit_ | |
| 767 | ✗ | method_rand_limit_ = method_rand_limit_ / method_rand_limit_(4) | |
| 768 | ✗ | method_rand_limit_(5) = method_rand_limit_(4) | |
| 769 | end if | ||
| 770 | end if | ||
| 771 | !------------------------------------------------------------------------ | ||
| 772 | ! check if the placement method returned a viable point | ||
| 773 | ! if not, cycle the loop | ||
| 774 | !------------------------------------------------------------------------ | ||
| 775 |
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24 | if(.not. viable)then |
| 776 | ✗ | void_ticker = void_ticker + 1 | |
| 777 | ✗ | if(void_ticker.gt.10.and..not.allocated(gridpoint_viability))then | |
| 778 | ✗ | write(warn_msg, '("No more viable gridpoints")') | |
| 779 | warn_msg = trim(warn_msg) // & | ||
| 780 | achar(13) // achar(10) // & | ||
| 781 | ✗ | "Stopping atom placement for this structure" | |
| 782 | ✗ | call print_warning(warn_msg) | |
| 783 | ✗ | placement_aborted = .true. | |
| 784 | ✗ | exit placement_loop | |
| 785 | ✗ | elseif(void_ticker.gt.10)then | |
| 786 | point = place_method_void( & | ||
| 787 | gridpoint_viability, basis, & | ||
| 788 | placement_list_shuffled(:,iplaced+1:), viable & | ||
| 789 | ✗ | ) | |
| 790 | ✗ | void_ticker = 0 | |
| 791 | end if | ||
| 792 | ✗ | if(.not.viable) cycle placement_loop | |
| 793 | end if | ||
| 794 | !------------------------------------------------------------------------ | ||
| 795 | ! place the atom and update the image atoms in the basis | ||
| 796 | !------------------------------------------------------------------------ | ||
| 797 |
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24 | if(skip_min)then |
| 798 | ✗ | method_rand_limit_ = method_rand_limit_store | |
| 799 | ✗ | skip_min = .false. | |
| 800 | end if | ||
| 801 | 24 | iplaced = iplaced + 1 | |
| 802 | basis%spec(placement_list_shuffled(1,iplaced))%atom( & | ||
| 803 |
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96 | placement_list_shuffled(2,iplaced),:3) = point(:3) |
| 804 | call basis%update_images( & | ||
| 805 | max_bondlength = this%distributions%cutoff_max(1), & | ||
| 806 | is = placement_list_shuffled(1,iplaced), & | ||
| 807 | ia = placement_list_shuffled(2,iplaced) & | ||
| 808 | 24 | ) | |
| 809 |
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24 | if(verbose.gt.0)then |
| 810 | 24 | write(*,'(A)',ADVANCE='NO') achar(13) | |
| 811 | write(*,'(2X,"placed atom ",I0," [",I0,",",I0,"] at",3(1X,F6.3))') & | ||
| 812 | 24 | iplaced, placement_list_shuffled(1:2,iplaced), point(:3) | |
| 813 | 24 | write(*,*) | |
| 814 | end if | ||
| 815 | |||
| 816 | end do placement_loop | ||
| 817 | |||
| 818 |
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3 | if(placement_aborted)then |
| 819 | call stop_program( & | ||
| 820 | "Placement routine aborted, not all atoms placed", & | ||
| 821 | block_stop = .true. & | ||
| 822 | 2 | ) | |
| 823 | 2 | exit_code = 1 | |
| 824 | 2 | call basis%remove_atoms(placement_list_shuffled(:,iplaced+1:)) | |
| 825 | end if | ||
| 826 | |||
| 827 |
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3 | if(allocated(gridpoint_viability)) deallocate(gridpoint_viability) |
| 828 | |||
| 829 |
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51 | end function generate_structure |
| 830 | !############################################################################### | ||
| 831 | |||
| 832 | |||
| 833 | !############################################################################### | ||
| 834 | 3 | function get_structures(this) result(structures) | |
| 835 | !! Get the generated structures. | ||
| 836 | implicit none | ||
| 837 | ! Arguments | ||
| 838 | class(raffle_generator_type), intent(in) :: this | ||
| 839 | !! Instance of the raffle generator. | ||
| 840 | type(basis_type), dimension(:), allocatable :: structures | ||
| 841 | !! Generated structures. | ||
| 842 | |||
| 843 |
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|
30 | structures = this%structures |
| 844 | 3 | end function get_structures | |
| 845 | !############################################################################### | ||
| 846 | |||
| 847 | |||
| 848 | !############################################################################### | ||
| 849 | 1 | subroutine set_structures(this, structures) | |
| 850 | !! Set the generated structures. | ||
| 851 | !! | ||
| 852 | !! This procedure overwrites the array of generated structures with the | ||
| 853 | !! input array. | ||
| 854 | !! This can be useful for removing structures that are not viable from the | ||
| 855 | !! array. | ||
| 856 | implicit none | ||
| 857 | ! Arguments | ||
| 858 | class(raffle_generator_type), intent(inout) :: this | ||
| 859 | !! Instance of the raffle generator. | ||
| 860 | type(basis_type), dimension(..), allocatable, intent(in) :: structures | ||
| 861 | !! Array of structures to set. | ||
| 862 | |||
| 863 | select rank(structures) | ||
| 864 | rank(0) | ||
| 865 | ✗ | this%structures = [ structures ] | |
| 866 | rank(1) | ||
| 867 |
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16 | this%structures = structures |
| 868 | rank default | ||
| 869 | ✗ | call stop_program("Invalid rank for structures") | |
| 870 | end select | ||
| 871 | 1 | this%num_structures = size(this%structures) | |
| 872 | 1 | end subroutine set_structures | |
| 873 | !############################################################################### | ||
| 874 | |||
| 875 | |||
| 876 | !############################################################################### | ||
| 877 | 1 | subroutine remove_structure(this, index) | |
| 878 | !! Remove structures from the generated structures. | ||
| 879 | !! | ||
| 880 | !! This procedure removes structures from the array of generated structures | ||
| 881 | !! at the specified indices. | ||
| 882 | implicit none | ||
| 883 | ! Arguments | ||
| 884 | class(raffle_generator_type), intent(inout) :: this | ||
| 885 | !! Instance of the raffle generator. | ||
| 886 | integer, dimension(..), intent(in) :: index | ||
| 887 | !! Indices of the structures to remove. | ||
| 888 | |||
| 889 | ! Local variables | ||
| 890 | integer :: i | ||
| 891 | !! Loop index. | ||
| 892 | 1 | integer, dimension(:), allocatable :: index_ | |
| 893 | !! Indices of the structures to keep. | ||
| 894 | |||
| 895 | select rank(index) | ||
| 896 | rank(0) | ||
| 897 |
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2 | index_ = [ index ] |
| 898 | rank(1) | ||
| 899 | ✗ | index_ = index | |
| 900 | rank default | ||
| 901 | ✗ | call stop_program("Invalid rank for index") | |
| 902 | end select | ||
| 903 | |||
| 904 |
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3 | if(any(index_.lt.1) .or. any(index_.gt.this%num_structures))then |
| 905 | ✗ | call stop_program("Invalid index") | |
| 906 | ✗ | return | |
| 907 | end if | ||
| 908 | |||
| 909 | 1 | call sort1D(index_, reverse=.true.) | |
| 910 | |||
| 911 |
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2 | do i = 1, size(index_) |
| 912 | this%structures = [ & | ||
| 913 | this%structures(:index_(i)-1:1), & | ||
| 914 | this%structures(index_(i)+1:this%num_structures:1) & | ||
| 915 |
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|
19 | ] |
| 916 | 2 | this%num_structures = this%num_structures - 1 | |
| 917 | end do | ||
| 918 | |||
| 919 |
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1 | end subroutine remove_structure |
| 920 | !############################################################################### | ||
| 921 | |||
| 922 | |||
| 923 | !############################################################################### | ||
| 924 | ✗ | subroutine allocate_structures(this, num_structures) | |
| 925 | !! Allocate memory for the generated structures. | ||
| 926 | implicit none | ||
| 927 | ! Arguments | ||
| 928 | class(raffle_generator_type), intent(inout) :: this | ||
| 929 | !! Instance of the raffle generator. | ||
| 930 | integer, intent(in) :: num_structures | ||
| 931 | !! Number of structures to allocate memory for. | ||
| 932 | |||
| 933 | ✗ | if(allocated(this%structures)) deallocate(this%structures) | |
| 934 | ✗ | allocate(this%structures(num_structures)) | |
| 935 | ✗ | this%num_structures = num_structures | |
| 936 | ✗ | end subroutine allocate_structures | |
| 937 | !############################################################################### | ||
| 938 | |||
| 939 | |||
| 940 | !############################################################################### | ||
| 941 | 1 | function evaluate(this, basis) result(viability) | |
| 942 | !! Evaluate the viability of the generated structures. | ||
| 943 | use raffle__evaluator, only: evaluate_point | ||
| 944 | implicit none | ||
| 945 | ! Arguments | ||
| 946 | class(raffle_generator_type), intent(inout) :: this | ||
| 947 | !! Instance of the raffle generator. | ||
| 948 | type(basis_type), intent(in) :: basis | ||
| 949 | !! Basis of the structure to evaluate. | ||
| 950 | real(real32) :: viability | ||
| 951 | !! Viability of the generated structures. | ||
| 952 | |||
| 953 | ! Local variables | ||
| 954 | integer :: is, ia, species | ||
| 955 | !! Loop indices. | ||
| 956 | integer, dimension(2,1) :: atom_ignore | ||
| 957 | !! Atom to ignore. | ||
| 958 |
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|
16 | type(extended_basis_type) :: basis_extd |
| 959 | !! Extended basis for the structure to evaluate. | ||
| 960 | |||
| 961 | |||
| 962 | 1 | call basis_extd%copy(basis) | |
| 963 | call basis_extd%create_images( & | ||
| 964 | max_bondlength = this%distributions%cutoff_max(1) & | ||
| 965 | 1 | ) | |
| 966 | 1 | viability = 0.0_real32 | |
| 967 | call this%distributions%set_element_map( & | ||
| 968 | [ basis_extd%spec(:)%name ] & | ||
| 969 |
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3 | ) |
| 970 |
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2 | do is = 1, basis%nspec |
| 971 | species = this%distributions%get_element_index( & | ||
| 972 | basis_extd%spec(is)%name & | ||
| 973 | 1 | ) | |
| 974 |
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1 | if(species.eq.0)then |
| 975 | call stop_program( & | ||
| 976 | "Species "//& | ||
| 977 | trim(basis_extd%spec(is)%name)//& | ||
| 978 | " not found in distribution functions" & | ||
| 979 | ✗ | ) | |
| 980 | ✗ | return | |
| 981 | end if | ||
| 982 |
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18 | do ia = 1, basis%spec(is)%num |
| 983 |
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48 | atom_ignore(:,1) = [is,ia] |
| 984 | viability = viability + & | ||
| 985 | evaluate_point( this%distributions, & | ||
| 986 | [ basis%spec(is)%atom(ia,1:3) ], & | ||
| 987 | species, basis_extd, & | ||
| 988 | atom_ignore, & | ||
| 989 | [ this%distributions%bond_info(:)%radius_covalent ] & | ||
| 990 |
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145 | ) |
| 991 | end do | ||
| 992 | end do | ||
| 993 | |||
| 994 | 1 | viability = viability / real(basis%natom, real32) | |
| 995 |
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|
3 | end function evaluate |
| 996 | !############################################################################### | ||
| 997 | |||
| 998 | |||
| 999 | !############################################################################### | ||
| 1000 | 1 | subroutine print_generator_settings(this, file) | |
| 1001 | !! Print the raffle generator settings. | ||
| 1002 | implicit none | ||
| 1003 | |||
| 1004 | ! Arguments | ||
| 1005 | class(raffle_generator_type), intent(in) :: this | ||
| 1006 | !! Instance of the raffle generator. | ||
| 1007 | character(*), intent(in) :: file | ||
| 1008 | !! Filename to write the settings to. | ||
| 1009 | |||
| 1010 | ! Local variables | ||
| 1011 | integer :: i | ||
| 1012 | !! Loop index. | ||
| 1013 | integer :: unit | ||
| 1014 | !! Unit number for the file. | ||
| 1015 | |||
| 1016 | ! Open the file | ||
| 1017 | 1 | open(newunit=unit, file=file) | |
| 1018 | |||
| 1019 | 1 | write(unit,'("# RAFFLE Generator Settings")') | |
| 1020 | 1 | write(unit,'("# GENERATOR SETTINGS")') | |
| 1021 | 1 | write(unit,'("HOST_LATTICE # not a setting, just for reference")') | |
| 1022 | 1 | write(unit,'(" ",3(1X,F5.2))') this%host%lat(1,:) | |
| 1023 | 1 | write(unit,'(" ",3(1X,F5.2))') this%host%lat(2,:) | |
| 1024 | 1 | write(unit,'(" ",3(1X,F5.2))') this%host%lat(3,:) | |
| 1025 | 1 | write(unit,'("END HOST_LATTICE")') | |
| 1026 | |||
| 1027 | 1 | write(unit,'("GRID =",3(1X,I0))') this%grid | |
| 1028 | 1 | write(unit,'("GRID_OFFSET =",3(1X,F15.9))') this%grid_offset | |
| 1029 | 1 | write(unit,'("GRID_SPACING = ",F15.9)') this%grid_spacing | |
| 1030 | 1 | write(unit,'("BOUNDS_LW =",3(1X,F15.9))') this%bounds(1,:) | |
| 1031 | 1 | write(unit,'("BOUNDS_UP =",3(1X,F15.9))') this%bounds(2,:) | |
| 1032 | |||
| 1033 | 1 | write(unit,'("MAX_ATTEMPTS =",I0)') this%max_attempts | |
| 1034 | 1 | write(unit,'("WALK_STEP_SIZE_COARSE = ",F15.9)') this%walk_step_size_coarse | |
| 1035 | 1 | write(unit,'("WALK_STEP_SIZE_FINE = ",F15.9)') this%walk_step_size_fine | |
| 1036 | 1 | write(unit,'("METHOD_VOID = ",F15.9)') this%method_ratio(1) | |
| 1037 | 1 | write(unit,'("METHOD_RANDOM = ",F15.9)') this%method_ratio(2) | |
| 1038 | 1 | write(unit,'("METHOD_WALK = ",F15.9)') this%method_ratio(3) | |
| 1039 | 1 | write(unit,'("METHOD_GROW = ",F15.9)') this%method_ratio(4) | |
| 1040 | 1 | write(unit,'("METHOD_MIN = ",F15.9)') this%method_ratio(5) | |
| 1041 | |||
| 1042 | 1 | write(unit,'("# DISTRIBUTION SETTINGS")') | |
| 1043 | 1 | write(unit,'("KBT = ",F5.2)') this%distributions%kbt | |
| 1044 | 1 | write(unit,'("SIGMA =",3(1X,F15.9))') this%distributions%sigma | |
| 1045 | 1 | write(unit,'("WIDTH =",3(1X,F15.9))') this%distributions%width | |
| 1046 | 1 | write(unit,'("CUTOFF_MIN =",3(1X,F15.9))') this%distributions%cutoff_min | |
| 1047 | 1 | write(unit,'("CUTOFF_MAX =",3(1X,F15.9))') this%distributions%cutoff_max | |
| 1048 | write(unit,'("RADIUS_DISTANCE_TOLERANCE =",4(1X,F15.9))') & | ||
| 1049 | 1 | this%distributions%radius_distance_tol | |
| 1050 | 1 | write(unit,'("ELEMENT_INFO # element : energy")') | |
| 1051 |
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2 | do i = 1, size(this%distributions%element_info) |
| 1052 | write(unit,'(" ",A," : ",F15.9)') & | ||
| 1053 | 1 | this%distributions%element_info(i)%name, & | |
| 1054 | 3 | this%distributions%element_info(i)%energy | |
| 1055 | end do | ||
| 1056 | 1 | write(unit,'("END ELEMENT_INFO")') | |
| 1057 | 1 | write(unit,'("BOND_INFO # element1 element2 : radius")') | |
| 1058 |
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2 | do i = 1, size(this%distributions%bond_info) |
| 1059 | write(unit,'(" ",A," ",A," : ",F15.9)') & | ||
| 1060 | 1 | this%distributions%bond_info(i)%element(1), & | |
| 1061 | 1 | this%distributions%bond_info(i)%element(2), & | |
| 1062 | 3 | this%distributions%bond_info(i)%radius_covalent | |
| 1063 | end do | ||
| 1064 | 1 | write(unit,'("END BOND_INFO")') | |
| 1065 | |||
| 1066 | 1 | close(unit) | |
| 1067 | |||
| 1068 | 1 | end subroutine print_generator_settings | |
| 1069 | !############################################################################### | ||
| 1070 | |||
| 1071 | |||
| 1072 | !############################################################################### | ||
| 1073 | 1 | subroutine read_generator_settings(this, file) | |
| 1074 | !! Read the raffle generator settings. | ||
| 1075 | implicit none | ||
| 1076 | |||
| 1077 | ! Arguments | ||
| 1078 | class(raffle_generator_type), intent(inout) :: this | ||
| 1079 | !! Instance of the raffle generator. | ||
| 1080 | character(*), intent(in) :: file | ||
| 1081 | !! Filename to read the settings from. | ||
| 1082 | |||
| 1083 | ! Local variables | ||
| 1084 | integer :: i | ||
| 1085 | !! Loop index. | ||
| 1086 | integer :: itmp1, status | ||
| 1087 | !! Temporary integer. | ||
| 1088 | integer :: unit | ||
| 1089 | !! Unit number for the file. | ||
| 1090 | logical :: exist | ||
| 1091 | !! Boolean for file existence. | ||
| 1092 | character(len=256) :: line, buffer, tag | ||
| 1093 | !! Line from the file. | ||
| 1094 | character(3), dimension(2) :: elements | ||
| 1095 | !! Element symbols. | ||
| 1096 | real(real32) :: rtmp1 | ||
| 1097 | !! Temporary real number. | ||
| 1098 | |||
| 1099 | ! Check if the file exists | ||
| 1100 | 1 | inquire(file=file, exist=exist) | |
| 1101 |
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1 | if(.not.exist)then |
| 1102 | ✗ | call stop_program("File does not exist") | |
| 1103 | ✗ | return | |
| 1104 | end if | ||
| 1105 | |||
| 1106 | ! Open the file | ||
| 1107 | 1 | open(newunit=unit, file=file) | |
| 1108 | |||
| 1109 |
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1 | if(allocated(this%distributions%element_info)) & |
| 1110 | ✗ | deallocate(this%distributions%element_info) | |
| 1111 |
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1 | if(allocated(this%distributions%bond_info)) & |
| 1112 | ✗ | deallocate(this%distributions%bond_info) | |
| 1113 | 1 | itmp1 = 0 | |
| 1114 | 25 | do | |
| 1115 | 26 | read(unit, '(A)', iostat = status) line | |
| 1116 | ! encounter end of line | ||
| 1117 |
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26 | if(status.ne.0) exit |
| 1118 | |||
| 1119 |
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25 | if(index(line,'#').gt.0) line = line(1:index(line,'#')-1) |
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25 | line = to_upper(trim(adjustl(line))) |
| 1121 |
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25 | if(len(trim(line)).eq.0) cycle |
| 1122 | |||
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22 | tag=trim(adjustl(line)) |
| 1124 |
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22 | if(scan(line,"=").ne.0) tag=trim(tag(:scan(tag,"=")-1)) |
| 1125 | |||
| 1126 | 44 | select case(trim(adjustl(tag))) | |
| 1127 | case("HOST_LATTICE") | ||
| 1128 |
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6 | do i = 1, 4 |
| 1129 | 5 | read(unit,*) | |
| 1130 | end do | ||
| 1131 | case("GRID") | ||
| 1132 | 1 | call assign_vec(line, this%grid, itmp1) | |
| 1133 | case("GRID_OFFSET") | ||
| 1134 | 1 | call assign_vec(line, this%grid_offset, itmp1) | |
| 1135 | case("GRID_SPACING") | ||
| 1136 | 1 | call assign_val(line, this%grid_spacing, itmp1) | |
| 1137 | case("BOUNDS_LW") | ||
| 1138 | 1 | call assign_vec(line, this%bounds(1,:), itmp1) | |
| 1139 | case("BOUNDS_UP") | ||
| 1140 | 1 | call assign_vec(line, this%bounds(2,:), itmp1) | |
| 1141 | case("MAX_ATTEMPTS") | ||
| 1142 | 1 | call assign_val(line, this%max_attempts, itmp1) | |
| 1143 | case("WALK_STEP_SIZE_COARSE") | ||
| 1144 | 1 | call assign_val(line, this%walk_step_size_coarse, itmp1) | |
| 1145 | case("WALK_STEP_SIZE_FINE") | ||
| 1146 | 1 | call assign_val(line, this%walk_step_size_fine, itmp1) | |
| 1147 | case("METHOD_VOID") | ||
| 1148 | 1 | call assign_val(line, this%method_ratio(1), itmp1) | |
| 1149 | case("METHOD_RANDOM") | ||
| 1150 | 1 | call assign_val(line, this%method_ratio(2), itmp1) | |
| 1151 | case("METHOD_WALK") | ||
| 1152 | 1 | call assign_val(line, this%method_ratio(3), itmp1) | |
| 1153 | case("METHOD_GROW") | ||
| 1154 | 1 | call assign_val(line, this%method_ratio(4), itmp1) | |
| 1155 | case("METHOD_MIN") | ||
| 1156 | 1 | call assign_val(line, this%method_ratio(5), itmp1) | |
| 1157 | case("KBT") | ||
| 1158 | 1 | call assign_val(line, this%distributions%kbt, itmp1) | |
| 1159 | case("SIGMA") | ||
| 1160 | 1 | call assign_vec(line, this%distributions%sigma, itmp1) | |
| 1161 | case("WIDTH") | ||
| 1162 | 1 | call assign_vec(line, this%distributions%width, itmp1) | |
| 1163 | case("CUTOFF_MIN") | ||
| 1164 | 1 | call assign_vec(line, this%distributions%cutoff_min, itmp1) | |
| 1165 | case("CUTOFF_MAX") | ||
| 1166 | 1 | call assign_vec(line, this%distributions%cutoff_max, itmp1) | |
| 1167 | case("RADIUS_DISTANCE_TOLERANCE") | ||
| 1168 | 1 | call assign_vec(line, this%distributions%radius_distance_tol, itmp1) | |
| 1169 | case("ELEMENT_INFO") | ||
| 1170 | 2 | do | |
| 1171 | 2 | read(unit,'(A)') line | |
| 1172 |
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2 | if(index(line,'#').gt.0) line = line(1:index(line,'#')-1) |
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2 | line = to_upper(trim(adjustl(line))) |
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2 | if(len(trim(line)).eq.0) exit |
| 1175 |
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2 | if(index(line,'END').gt.0) exit |
| 1176 | 1 | read(line(:scan(line,":")-1),*) elements(1) | |
| 1177 | 1 | read(line(scan(line,":")+1:),*) rtmp1 | |
| 1178 | 1 | call this%distributions%set_element_energy(elements(1), rtmp1) | |
| 1179 | end do | ||
| 1180 | case("BOND_INFO") | ||
| 1181 |
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44 | do |
| 1182 | 2 | read(unit,'(A)') line | |
| 1183 |
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2 | if(index(line,'#').gt.0) line = line(1:index(line,'#')-1) |
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2 | line = to_upper(trim(adjustl(line))) |
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2 | if(len(trim(line)).eq.0) exit |
| 1186 |
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2 | if(index(line,'END').gt.0) exit |
| 1187 | 1 | read(line(:scan(line,":")-1),*) elements(1), elements(2) | |
| 1188 | 1 | read(line(scan(line,":")+1:),*) rtmp1 | |
| 1189 | 1 | call this%distributions%set_bond_radius(elements, rtmp1) | |
| 1190 | end do | ||
| 1191 | end select | ||
| 1192 | end do | ||
| 1193 | |||
| 1194 | 1 | close(unit) | |
| 1195 | |||
| 1196 | 1 | end subroutine read_generator_settings | |
| 1197 | !############################################################################### | ||
| 1198 | |||
| 1199 |
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|
32 | end module raffle__generator |
| 1200 |