| Line | Branch | Exec | Source |
|---|---|---|---|
| 1 | module raffle__viability | ||
| 2 | !! Module to determine the viability of a set of gridpoints | ||
| 3 | !! | ||
| 4 | !! This module contains procedures to determine the viability of a set of | ||
| 5 | !! points and update the viability based on new atoms being added to the cell. | ||
| 6 | #ifdef _OPENMP | ||
| 7 | use omp_lib | ||
| 8 | #endif | ||
| 9 | use raffle__constants, only: real32 | ||
| 10 | use raffle__misc_linalg, only: modu, inverse_3x3 | ||
| 11 | use raffle__geom_extd, only: extended_basis_type | ||
| 12 | use raffle__dist_calcs, only: & | ||
| 13 | get_min_dist_between_point_and_atom, get_min_dist | ||
| 14 | use raffle__evaluator, only: evaluate_point | ||
| 15 | use raffle__distribs_container, only: distribs_container_type | ||
| 16 | implicit none | ||
| 17 | |||
| 18 | |||
| 19 | private | ||
| 20 | |||
| 21 | public :: get_gridpoints_and_viability, update_gridpoints_and_viability | ||
| 22 | |||
| 23 | |||
| 24 | contains | ||
| 25 | |||
| 26 | !############################################################################### | ||
| 27 | 8 | function get_gridpoints_and_viability(distribs_container, grid, bounds, & | |
| 28 | basis, & | ||
| 29 | 8 | species_index_list, & | |
| 30 |
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8 | radius_list, atom_ignore_list, grid_offset) result(points) |
| 31 | !! Return a list of viable gridpoints and their viability for each species. | ||
| 32 | !! | ||
| 33 | !! This function returns the viability of all viable gridpoints. | ||
| 34 | implicit none | ||
| 35 | |||
| 36 | ! Arguments | ||
| 37 | type(distribs_container_type), intent(in) :: distribs_container | ||
| 38 | !! Distribution function (gvector) container. | ||
| 39 | type(extended_basis_type), intent(in) :: basis | ||
| 40 | !! Structure to add atom to. | ||
| 41 | integer, dimension(3), intent(in) :: grid | ||
| 42 | !! Number of gridpoints in each direction. | ||
| 43 | real(real32), dimension(2,3), intent(in) :: bounds | ||
| 44 | !! Bounds of the unit cell. | ||
| 45 | real(real32), dimension(:), intent(in) :: radius_list | ||
| 46 | !! List of radii for each pair of elements. | ||
| 47 | integer, dimension(:), intent(in) :: species_index_list | ||
| 48 | !! List of species indices to add atoms to. | ||
| 49 | integer, dimension(:,:), intent(in) :: atom_ignore_list | ||
| 50 | !! List of atoms to ignore (i.e. indices of atoms not yet placed). | ||
| 51 | real(real32), dimension(3), intent(in) :: grid_offset | ||
| 52 | !! Offset for gridpoints. | ||
| 53 | real(real32), dimension(:,:), allocatable :: points | ||
| 54 | !! List of gridpoints. | ||
| 55 | |||
| 56 | ! Local variables | ||
| 57 | integer :: i, j, k, l, is, ia | ||
| 58 | !! Loop indices. | ||
| 59 | integer :: num_points | ||
| 60 | !! Number of gridpoints. | ||
| 61 | real(real32) :: min_radius | ||
| 62 | !! Minimum radius. | ||
| 63 | real(real32), dimension(3) :: grid_scale, offset | ||
| 64 | !! Grid scale and offset. | ||
| 65 | real(real32), dimension(3) :: point | ||
| 66 | !! Gridpoint. | ||
| 67 | integer, dimension(3) :: idx_lw, idx_up, idx, extent, atom_idx | ||
| 68 | !! Gridpoint indices. | ||
| 69 | integer, dimension(3) :: grid_wo_bounds | ||
| 70 | !! Grid size of cell without bounds. | ||
| 71 | 8 | integer, dimension(:,:), allocatable :: idx_list | |
| 72 | !! Temporary list of gridpoints. | ||
| 73 | real(real32), dimension(3,3) :: grid_matrix | ||
| 74 | !! Grid conversion matrix. | ||
| 75 |
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32 | logical, dimension(product(grid)) :: viable |
| 76 | !! Temporary list of boolean values for gridpoints. | ||
| 77 | |||
| 78 | |||
| 79 | !--------------------------------------------------------------------------- | ||
| 80 | ! get the minimum radius for the gridpoints | ||
| 81 | !--------------------------------------------------------------------------- | ||
| 82 |
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29 | min_radius = minval(radius_list) * distribs_container%radius_distance_tol(1) |
| 83 |
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32 | grid_scale = ( bounds(2,:) - bounds(1,:) ) / real(grid, real32) |
| 84 |
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32 | grid_wo_bounds = nint( real(grid) / ( bounds(2,:) - bounds(1,:) ) ) |
| 85 | |||
| 86 | |||
| 87 | !--------------------------------------------------------------------------- | ||
| 88 | ! get the grid offset in the unit cell | ||
| 89 | ! i.e. the grid must perfectly intersect the | ||
| 90 | ! grid_offset fractional coordinate | ||
| 91 | !--------------------------------------------------------------------------- | ||
| 92 |
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32 | offset = ( grid_offset - bounds(1,:) ) / grid_scale |
| 93 |
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32 | offset = offset - nint(offset) |
| 94 |
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32 | offset = bounds(1,:) + offset * grid_scale |
| 95 | |||
| 96 | |||
| 97 | !--------------------------------------------------------------------------- | ||
| 98 | ! get the extent of a sphere in terms of the grid | ||
| 99 | !--------------------------------------------------------------------------- | ||
| 100 |
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104 | grid_matrix = transpose(inverse_3x3(basis%lat)) |
| 101 | extent = ceiling( [ & | ||
| 102 | sum( abs( grid_matrix(1,:) ) ), & | ||
| 103 | sum( abs( grid_matrix(2,:) ) ), & | ||
| 104 | sum( abs( grid_matrix(3,:) ) ) & | ||
| 105 |
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104 | ] * min_radius * real(grid, real32) ) |
| 106 | |||
| 107 | ! precompute sphere stencil | ||
| 108 | 8 | num_points = 0 | |
| 109 |
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32 | allocate(idx_list(1:3, product( extent * 2 + [ 1, 1, 1] ))) |
| 110 |
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102 | do i = -extent(1), extent(1), 1 |
| 111 |
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1366 | do j = -extent(2), extent(2), 1 |
| 112 |
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20436 | do k = -extent(3), extent(3), 1 |
| 113 |
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76312 | point = matmul( [ i, j, k ] / real(grid,real32), basis%lat) |
| 114 |
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77576 | if ( norm2(point) .lt. min_radius ) then |
| 115 | 7398 | num_points = num_points + 1 | |
| 116 |
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29592 | idx_list(:, num_points) = [ i, j, k] |
| 117 | end if | ||
| 118 | end do | ||
| 119 | end do | ||
| 120 | end do | ||
| 121 | |||
| 122 | !--------------------------------------------------------------------------- | ||
| 123 | ! apply stencil to exclude gridpoints too close to atoms | ||
| 124 | !--------------------------------------------------------------------------- | ||
| 125 |
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177664 | viable = .true. |
| 126 | !$omp parallel do default(shared) private(i,is,ia,l,atom_idx,idx) | ||
| 127 |
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18 | do is = 1, basis%nspec |
| 128 |
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106 | atom_loop: do ia = 1, basis%spec(is)%num |
| 129 |
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634 | do l = 1, size(atom_ignore_list,dim=2), 1 |
| 130 |
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1255 | if(all(atom_ignore_list(:,l).eq.[is,ia])) cycle atom_loop |
| 131 | end do | ||
| 132 | |||
| 133 | ! get the atom position in terms of the grid indices | ||
| 134 | atom_idx = & | ||
| 135 |
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160 | nint( ( basis%spec(is)%atom(ia,1:3) - offset )/ grid_scale ) |
| 136 | |||
| 137 | ! if any one of the indicies is always outside of the grid, skip | ||
| 138 |
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160 | idx_lw = atom_idx - extent |
| 139 |
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160 | idx_lw = modulo( idx, grid_wo_bounds ) |
| 140 |
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160 | idx_up = atom_idx + extent |
| 141 |
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160 | idx_up = modulo( idx, grid_wo_bounds ) |
| 142 |
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160 | do i = 1, 3 |
| 143 | if( & | ||
| 144 |
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120 | idx_lw(i) .gt. grid(i) .and. idx_up(i) .lt. grid(i) & |
| 145 | 40 | ) cycle atom_loop | |
| 146 | end do | ||
| 147 | |||
| 148 | !$omp parallel do default(shared) private(i,idx) | ||
| 149 |
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45656 | do i = 1, num_points |
| 150 |
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182424 | idx = idx_list(:,i) + atom_idx |
| 151 |
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182424 | idx = modulo( idx, grid_wo_bounds ) |
| 152 |
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182424 | if( any( idx .ge. grid ) ) cycle |
| 153 | viable( & | ||
| 154 | idx(3) * grid(2) * grid(1) + & | ||
| 155 | idx(2) * grid(1) + & | ||
| 156 | idx(1) + 1 & | ||
| 157 | 45646 | ) = .false. | |
| 158 | end do | ||
| 159 | !$omp end parallel do | ||
| 160 | end do atom_loop | ||
| 161 | end do | ||
| 162 | !$omp end parallel do | ||
| 163 | |||
| 164 | !--------------------------------------------------------------------------- | ||
| 165 | ! get the viable gridpoints in the unit cell | ||
| 166 | !--------------------------------------------------------------------------- | ||
| 167 |
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177664 | num_points = count(viable) |
| 168 |
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8 | allocate( points( 4 + basis%nspec, num_points) ) |
| 169 | 8 | j = 0 | |
| 170 |
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177664 | do i = 1, size(viable) |
| 171 |
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177656 | if(.not. viable(i)) cycle |
| 172 | 137170 | j = j + 1 | |
| 173 | 137170 | idx(1) = mod( i - 1, grid(1) ) | |
| 174 | 137170 | idx(2) = mod( ( i - 1 ) / grid(1), grid(2) ) | |
| 175 | 137170 | idx(3) = ( i - 1 ) / ( grid(1) * grid(2) ) | |
| 176 |
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548688 | points(1:3,j) = offset + grid_scale * real(idx, real32) |
| 177 | end do | ||
| 178 | |||
| 179 | |||
| 180 | !--------------------------------------------------------------------------- | ||
| 181 | ! run evaluate_point for a set of points in the unit cell | ||
| 182 | !--------------------------------------------------------------------------- | ||
| 183 | !$omp parallel do default(shared) private(i,is) | ||
| 184 |
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137178 | do i = 1, num_points |
| 185 | 8 | do concurrent ( is = 1 : size(species_index_list,1) ) | |
| 186 | points(4,i) = & | ||
| 187 | modu( get_min_dist(& | ||
| 188 | basis, [ points(1:3,i) ], .false., & | ||
| 189 | ignore_list = atom_ignore_list & | ||
| 190 |
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2475060 | ) ) |
| 191 | points(4+is,i) = & | ||
| 192 | evaluate_point( distribs_container, & | ||
| 193 | points(1:3,i), species_index_list(is), basis, & | ||
| 194 | atom_ignore_list, radius_list & | ||
| 195 |
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490750 | ) |
| 196 | end do | ||
| 197 | end do | ||
| 198 | !$omp end parallel do | ||
| 199 | |||
| 200 |
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8 | end function get_gridpoints_and_viability |
| 201 | !############################################################################### | ||
| 202 | |||
| 203 | |||
| 204 | !############################################################################### | ||
| 205 | 25 | subroutine update_gridpoints_and_viability( & | |
| 206 | points, distribs_container, basis, & | ||
| 207 | 25 | species_index_list, & | |
| 208 |
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50 | atom, radius_list, atom_ignore_list & |
| 209 | ) | ||
| 210 | !! Update the list of viable gridpoints and their viability for each | ||
| 211 | !! species. | ||
| 212 | !! | ||
| 213 | !! This subroutine updates the viability of all viable gridpoints. | ||
| 214 | implicit none | ||
| 215 | |||
| 216 | ! Arguments | ||
| 217 | real(real32), dimension(:,:), allocatable, intent(inout) :: points | ||
| 218 | !! List of gridpoints. | ||
| 219 | type(distribs_container_type), intent(in) :: distribs_container | ||
| 220 | !! Distribution function (gvector) container. | ||
| 221 | type(extended_basis_type), intent(in) :: basis | ||
| 222 | !! Structure to add atom to. | ||
| 223 | integer, dimension(2), intent(in) :: atom | ||
| 224 | !! Index of atom to add. | ||
| 225 | real(real32), dimension(:), intent(in) :: radius_list | ||
| 226 | !! List of radii for each pair of elements. | ||
| 227 | integer, dimension(:), intent(in) :: species_index_list | ||
| 228 | !! List of species indices to add atoms to. | ||
| 229 | integer, dimension(:,:), intent(in) :: atom_ignore_list | ||
| 230 | !! List of atoms to ignore (i.e. indices of atoms not yet placed). | ||
| 231 | |||
| 232 | ! Local variables | ||
| 233 | integer :: i, is | ||
| 234 | !! Loop indices. | ||
| 235 | integer :: num_points | ||
| 236 | !! Number of gridpoints. | ||
| 237 | real(real32) :: min_radius | ||
| 238 | !! Minimum radius. | ||
| 239 | real(real32) :: distance | ||
| 240 | !! Distance between atom and gridpoint. | ||
| 241 | 25 | integer, dimension(:), allocatable :: idx | |
| 242 | !! List of indices of viable gridpoints. | ||
| 243 | 50 | logical, dimension(size(points,dim=2)) :: viable | |
| 244 | !! Temporary list of gridpoints. | ||
| 245 | real(real32), dimension(3) :: diff | ||
| 246 | !! Difference between atom and gridpoint (direct coorindates). | ||
| 247 | 25 | real(real32), dimension(:,:), allocatable :: points_tmp | |
| 248 | !! Temporary list of gridpoints. | ||
| 249 | |||
| 250 | |||
| 251 | !--------------------------------------------------------------------------- | ||
| 252 | ! run evaluate_point for a set of points in the unit cell | ||
| 253 | !--------------------------------------------------------------------------- | ||
| 254 |
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26 | if(.not.allocated(points)) return |
| 255 | 25 | num_points = size(points,dim=2) | |
| 256 |
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108772 | viable = .true. |
| 257 |
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75 | min_radius = minval(radius_list) * distribs_container%radius_distance_tol(1) |
| 258 | associate( atom_pos => [ basis%spec(atom(1))%atom(atom(2),1:3) ] ) | ||
| 259 | !$omp parallel do default(shared) private(i,is,diff,distance) | ||
| 260 |
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108922 | do i = 1, num_points |
| 261 |
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434988 | diff = atom_pos - points(1:3,i) |
| 262 |
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434988 | diff = diff - ceiling(diff - 0.5_real32) |
| 263 | 108747 | distance = modu( matmul( diff, basis%lat ) ) | |
| 264 |
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108747 | if( distance .lt. min_radius )then |
| 265 | 12855 | viable(i) = .false. | |
| 266 | 12855 | cycle | |
| 267 |
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95892 | elseif( distance .le. distribs_container%cutoff_max(1) )then |
| 268 | 95892 | do concurrent( is = 1 : size(species_index_list,1) ) | |
| 269 | points(4+is,i) = & | ||
| 270 | evaluate_point( distribs_container, & | ||
| 271 | points(1:3,i), species_index_list(is), basis, & | ||
| 272 | atom_ignore_list, radius_list & | ||
| 273 |
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191784 | ) |
| 274 | end do | ||
| 275 | end if | ||
| 276 | 95917 | points(4,i) = min( points(4,i), distance ) | |
| 277 | end do | ||
| 278 | !$omp end parallel do | ||
| 279 | end associate | ||
| 280 | |||
| 281 |
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108772 | num_points = count(viable) |
| 282 |
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25 | if(num_points.lt.1)then |
| 283 |
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1 | deallocate(points) |
| 284 | 1 | return | |
| 285 | end if | ||
| 286 | |||
| 287 |
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215914 | idx = pack([(i, i = 1, size(viable))], viable) |
| 288 |
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575376 | points_tmp = points(:, idx) |
| 289 |
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24 | call move_alloc(points_tmp, points) |
| 290 | |||
| 291 |
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25 | end subroutine update_gridpoints_and_viability |
| 292 | !############################################################################### | ||
| 293 | |||
| 294 | end module raffle__viability | ||
| 295 |