| Line | Branch | Exec | Source |
|---|---|---|---|
| 1 | module raffle__evaluator | ||
| 2 | !! Module to build viability map of a structure | ||
| 3 | !! | ||
| 4 | !! This module handles the viability map for a structure, which is a map of | ||
| 5 | !! the system with each point in the map representing the suitability of | ||
| 6 | !! that point for a new atom. The map is built by checking the bond lengths, | ||
| 7 | !! bond angles and dihedral angles between the test point and all atoms. | ||
| 8 | use raffle__constants, only: real32 | ||
| 9 | use raffle__misc_linalg, only: modu, get_angle, get_improper_dihedral_angle | ||
| 10 | use raffle__geom_extd, only: extended_basis_type | ||
| 11 | use raffle__distribs_container, only: distribs_container_type | ||
| 12 | implicit none | ||
| 13 | |||
| 14 | |||
| 15 | private | ||
| 16 | public :: evaluate_point | ||
| 17 | |||
| 18 | |||
| 19 | contains | ||
| 20 | |||
| 21 | !############################################################################### | ||
| 22 | 2125783 | pure function evaluate_point( distribs_container, & | |
| 23 |
1/2✓ Branch 0 taken 2125783 times.
✗ Branch 1 not taken.
|
2125783 | position, species, basis, atom_ignore_list, & |
| 24 |
1/2✓ Branch 0 taken 2125783 times.
✗ Branch 1 not taken.
|
2125783 | radius_list & |
| 25 | ) result(output) | ||
| 26 | !! Return the viability of a point in a basis for a specified species | ||
| 27 | !! | ||
| 28 | !! This function evaluates the viability of a point in a basis for a | ||
| 29 | !! specified species. The viability is determined by the bond lengths, | ||
| 30 | !! bond angles and dihedral angles between the test point and all atoms. | ||
| 31 | implicit none | ||
| 32 | |||
| 33 | ! Arguments | ||
| 34 | integer, intent(in) :: species | ||
| 35 | !! Index of the query element. | ||
| 36 | type(distribs_container_type), intent(in) :: distribs_container | ||
| 37 | !! Distribution function (gvector) container. | ||
| 38 | type(extended_basis_type), intent(in) :: basis | ||
| 39 | !! Basis of the system. | ||
| 40 | real(real32), dimension(3), intent(in) :: position | ||
| 41 | !! Position of the test point. | ||
| 42 | integer, dimension(:,:), intent(in) :: atom_ignore_list | ||
| 43 | !! List of atoms to ignore (i.e. indices of atoms not yet placed). | ||
| 44 | real(real32), dimension(:), intent(in) :: radius_list | ||
| 45 | !! List of radii for each pair of elements. | ||
| 46 | real(real32) :: output | ||
| 47 | !! Suitability of the test point. | ||
| 48 | |||
| 49 | ! Local variables | ||
| 50 | integer :: i, is, js, ia, ja | ||
| 51 | !! Loop counters. | ||
| 52 | integer :: num_2body, num_3body, num_4body | ||
| 53 | !! Number of 2-, 3- and 4-body interactions. | ||
| 54 | real(real32) :: viability_2body | ||
| 55 | !! Viability of the test point for 2-body interactions. | ||
| 56 | real(real32) :: viability_3body, viability_4body | ||
| 57 | !! Viability of the test point for 3- and 4-body interactions. | ||
| 58 | real(real32) :: bondlength | ||
| 59 | 2125783 | integer, dimension(:,:), allocatable :: pair_index | |
| 60 | !! Index of element pairs. | ||
| 61 |
6/6✓ Branch 0 taken 6377349 times.
✓ Branch 1 taken 2125783 times.
✓ Branch 2 taken 19132047 times.
✓ Branch 3 taken 6377349 times.
✓ Branch 4 taken 6377349 times.
✓ Branch 5 taken 2125783 times.
|
34012528 | type(extended_basis_type) :: neighbour_basis |
| 62 | !! Basis of the neighbouring atoms. | ||
| 63 | |||
| 64 | |||
| 65 | ! Initialisation | ||
| 66 | 2125783 | output = 0._real32 | |
| 67 | 2125783 | viability_2body = 0._real32 | |
| 68 | |||
| 69 | |||
| 70 | !--------------------------------------------------------------------------- | ||
| 71 | ! get list of element pair indices | ||
| 72 | ! (i.e. the index for bond_info for each element pair) | ||
| 73 | !--------------------------------------------------------------------------- | ||
| 74 |
13/22✓ Branch 0 taken 2125783 times.
✗ Branch 1 not taken.
✗ Branch 2 not taken.
✓ Branch 3 taken 2125783 times.
✓ Branch 4 taken 2125783 times.
✗ Branch 5 not taken.
✗ Branch 6 not taken.
✓ Branch 7 taken 2125783 times.
✗ Branch 8 not taken.
✓ Branch 9 taken 2125783 times.
✗ Branch 10 not taken.
✓ Branch 11 taken 2125783 times.
✗ Branch 12 not taken.
✓ Branch 13 taken 2125783 times.
✗ Branch 15 not taken.
✓ Branch 16 taken 2125783 times.
✗ Branch 18 not taken.
✓ Branch 19 taken 2125783 times.
✓ Branch 21 taken 6021163 times.
✓ Branch 22 taken 2125783 times.
✓ Branch 23 taken 17707303 times.
✓ Branch 24 taken 6021163 times.
|
25854249 | allocate(pair_index(basis%nspec, basis%nspec), source = 0) |
| 75 |
2/2✓ Branch 0 taken 6021163 times.
✓ Branch 1 taken 2125783 times.
|
8146946 | do is = 1, basis%nspec |
| 76 |
2/2✓ Branch 0 taken 17707303 times.
✓ Branch 1 taken 6021163 times.
|
25854249 | do js = 1, basis%nspec |
| 77 | pair_index(is, js) = distribs_container%get_pair_index( & | ||
| 78 | basis%spec(is)%name, basis%spec(js)%name & | ||
| 79 | 23728466 | ) | |
| 80 | end do | ||
| 81 | end do | ||
| 82 | |||
| 83 | |||
| 84 | !--------------------------------------------------------------------------- | ||
| 85 | ! loop over all atoms in the system | ||
| 86 | !--------------------------------------------------------------------------- | ||
| 87 |
11/20✓ Branch 0 taken 2125783 times.
✗ Branch 1 not taken.
✗ Branch 2 not taken.
✓ Branch 3 taken 2125783 times.
✗ Branch 4 not taken.
✓ Branch 5 taken 2125783 times.
✗ Branch 6 not taken.
✓ Branch 7 taken 2125783 times.
✗ Branch 8 not taken.
✓ Branch 9 taken 2125783 times.
✗ Branch 11 not taken.
✓ Branch 12 taken 2125783 times.
✗ Branch 14 not taken.
✓ Branch 15 taken 2125783 times.
✓ Branch 17 taken 6021163 times.
✓ Branch 18 taken 2125783 times.
✓ Branch 19 taken 6021163 times.
✗ Branch 20 not taken.
✗ Branch 21 not taken.
✓ Branch 22 taken 6021163 times.
|
8146946 | allocate(neighbour_basis%spec(basis%nspec)) |
| 88 |
11/20✓ Branch 0 taken 2125783 times.
✗ Branch 1 not taken.
✗ Branch 2 not taken.
✓ Branch 3 taken 2125783 times.
✗ Branch 4 not taken.
✓ Branch 5 taken 2125783 times.
✗ Branch 6 not taken.
✓ Branch 7 taken 2125783 times.
✗ Branch 8 not taken.
✓ Branch 9 taken 2125783 times.
✗ Branch 11 not taken.
✓ Branch 12 taken 2125783 times.
✗ Branch 14 not taken.
✓ Branch 15 taken 2125783 times.
✓ Branch 17 taken 6021163 times.
✓ Branch 18 taken 2125783 times.
✓ Branch 19 taken 6021163 times.
✗ Branch 20 not taken.
✗ Branch 21 not taken.
✓ Branch 22 taken 6021163 times.
|
8146946 | allocate(neighbour_basis%image_spec(basis%nspec)) |
| 89 | 2125783 | neighbour_basis%nspec = basis%nspec | |
| 90 |
4/4✓ Branch 0 taken 6377349 times.
✓ Branch 1 taken 2125783 times.
✓ Branch 2 taken 19132047 times.
✓ Branch 3 taken 6377349 times.
|
27635179 | neighbour_basis%lat = basis%lat |
| 91 | 2125783 | num_2body = 0 | |
| 92 |
2/2✓ Branch 0 taken 3247821 times.
✓ Branch 1 taken 604099 times.
|
3851920 | species_loop: do is = 1, basis%nspec |
| 93 | ✗ | allocate(neighbour_basis%spec(is)%atom( & | |
| 94 | basis%spec(is)%num+basis%image_spec(is)%num, & | ||
| 95 | size(basis%spec(is)%atom,2) & | ||
| 96 |
9/18✓ Branch 0 taken 3247821 times.
✗ Branch 1 not taken.
✗ Branch 2 not taken.
✓ Branch 3 taken 3247821 times.
✓ Branch 4 taken 3247821 times.
✗ Branch 5 not taken.
✗ Branch 6 not taken.
✓ Branch 7 taken 3247821 times.
✗ Branch 8 not taken.
✓ Branch 9 taken 3247821 times.
✗ Branch 10 not taken.
✓ Branch 11 taken 3247821 times.
✗ Branch 12 not taken.
✓ Branch 13 taken 3247821 times.
✗ Branch 15 not taken.
✓ Branch 16 taken 3247821 times.
✗ Branch 17 not taken.
✓ Branch 18 taken 3247821 times.
|
3247821 | ) ) |
| 97 | ✗ | allocate(neighbour_basis%image_spec(is)%atom( & | |
| 98 | basis%spec(is)%num+basis%image_spec(is)%num, & | ||
| 99 | size(basis%spec(is)%atom,2) & | ||
| 100 |
9/18✓ Branch 0 taken 3247821 times.
✗ Branch 1 not taken.
✗ Branch 2 not taken.
✓ Branch 3 taken 3247821 times.
✓ Branch 4 taken 3247821 times.
✗ Branch 5 not taken.
✗ Branch 6 not taken.
✓ Branch 7 taken 3247821 times.
✗ Branch 8 not taken.
✓ Branch 9 taken 3247821 times.
✗ Branch 10 not taken.
✓ Branch 11 taken 3247821 times.
✗ Branch 12 not taken.
✓ Branch 13 taken 3247821 times.
✗ Branch 15 not taken.
✓ Branch 16 taken 3247821 times.
✗ Branch 17 not taken.
✓ Branch 18 taken 3247821 times.
|
3247821 | ) ) |
| 101 | 3247821 | neighbour_basis%spec(is)%num = 0 | |
| 102 | 3247821 | neighbour_basis%image_spec(is)%num = 0 | |
| 103 | !------------------------------------------------------------------------ | ||
| 104 | ! 2-body map | ||
| 105 | ! check bondlength between test point and all other atoms | ||
| 106 | !------------------------------------------------------------------------ | ||
| 107 |
2/2✓ Branch 0 taken 10830511 times.
✓ Branch 1 taken 2766102 times.
|
13596613 | atom_loop: do ia = 1, basis%spec(is)%num |
| 108 | ! Check if the atom is in the ignore list | ||
| 109 | ! If it is, skip the atom. | ||
| 110 |
2/2✓ Branch 0 taken 41070813 times.
✓ Branch 1 taken 7454564 times.
|
48525377 | do i = 1, size(atom_ignore_list,dim=2), 1 |
| 111 |
6/6✓ Branch 0 taken 66349826 times.
✓ Branch 1 taken 3375947 times.
✓ Branch 2 taken 37694866 times.
✓ Branch 3 taken 28654960 times.
✓ Branch 4 taken 3375947 times.
✓ Branch 5 taken 37694866 times.
|
77180337 | if(all(atom_ignore_list(:,i).eq.[is,ia])) cycle atom_loop |
| 112 | end do | ||
| 113 | 2766102 | associate( position_store => [ basis%spec(is)%atom(ia,1:3) ] ) | |
| 114 |
2/2✓ Branch 0 taken 22363692 times.
✓ Branch 1 taken 7454564 times.
|
29818256 | bondlength = modu( matmul(position - position_store, basis%lat) ) |
| 115 |
2/2✓ Branch 0 taken 1066237 times.
✓ Branch 1 taken 6388327 times.
|
7454564 | if( bondlength .gt. distribs_container%cutoff_max(1) ) & |
| 116 | 1066237 | cycle atom_loop | |
| 117 |
2/2✓ Branch 0 taken 481719 times.
✓ Branch 1 taken 5906608 times.
|
6388327 | if( bondlength .lt. ( & |
| 118 | radius_list(pair_index(species,is)) * & | ||
| 119 | distribs_container%radius_distance_tol(1) & | ||
| 120 | ) )then | ||
| 121 | ! If the bond length is less than the minimum allowed bond, | ||
| 122 | ! return 0 (i.e. the point is not viable). | ||
| 123 | 481719 | return | |
| 124 |
2/2✓ Branch 0 taken 1509098 times.
✓ Branch 1 taken 4397510 times.
|
5906608 | elseif( bondlength .le. ( & |
| 125 | radius_list(pair_index(species,is)) * & | ||
| 126 | distribs_container%radius_distance_tol(2) & | ||
| 127 | ) )then | ||
| 128 | ! If the bond length is within the tolerance of the covalent | ||
| 129 | ! radius of the pair, add the atom to the list of | ||
| 130 | ! atoms to consider for 3-body interactions. | ||
| 131 | 1509098 | neighbour_basis%spec(is)%num = neighbour_basis%spec(is)%num + 1 | |
| 132 | neighbour_basis%spec(is)%atom( & | ||
| 133 | neighbour_basis%spec(is)%num,:3 & | ||
| 134 |
2/2✓ Branch 1 taken 4527294 times.
✓ Branch 2 taken 1509098 times.
|
6036392 | ) = matmul(position_store, basis%lat) |
| 135 | end if | ||
| 136 | |||
| 137 | if( bondlength .ge. & | ||
| 138 | ( & | ||
| 139 | radius_list(pair_index(species,is)) * & | ||
| 140 | distribs_container%radius_distance_tol(3) & | ||
| 141 |
2/2✓ Branch 0 taken 2633638 times.
✓ Branch 1 taken 3272970 times.
|
5906608 | ) .and. & |
| 142 | bondlength .le. min( & | ||
| 143 | distribs_container%cutoff_max(1), & | ||
| 144 | ( & | ||
| 145 | radius_list(pair_index(species,is)) * & | ||
| 146 | distribs_container%radius_distance_tol(4) & | ||
| 147 | ) & | ||
| 148 | ) & | ||
| 149 | )then | ||
| 150 | ! If the bond length is within the min and max allowed size, | ||
| 151 | ! add the atom to the list of atoms to consider for 4-body. | ||
| 152 | neighbour_basis%image_spec(is)%num = & | ||
| 153 | 2633638 | neighbour_basis%image_spec(is)%num + 1 | |
| 154 | neighbour_basis%image_spec(is)%atom( & | ||
| 155 | neighbour_basis%image_spec(is)%num,:3 & | ||
| 156 |
2/2✓ Branch 1 taken 7900914 times.
✓ Branch 2 taken 2633638 times.
|
10534552 | ) = matmul(position_store, basis%lat) |
| 157 | end if | ||
| 158 | |||
| 159 | !------------------------------------------------------------------ | ||
| 160 | ! Add the contribution of the bond length to the viability | ||
| 161 | !------------------------------------------------------------------ | ||
| 162 | viability_2body = viability_2body + & | ||
| 163 | evaluate_2body_contributions( & | ||
| 164 | distribs_container, bondlength, pair_index(species,is) & | ||
| 165 | 5906608 | ) | |
| 166 |
4/4✓ Branch 0 taken 22363692 times.
✓ Branch 1 taken 7454564 times.
✓ Branch 2 taken 22363692 times.
✓ Branch 3 taken 7454564 times.
|
58088556 | num_2body = num_2body + 1 |
| 167 | end associate | ||
| 168 | end do atom_loop | ||
| 169 | |||
| 170 | !------------------------------------------------------------------------ | ||
| 171 | ! Repeat the process for the image atoms. | ||
| 172 | ! i.e. atoms that are not in the unit cell but are within the cutoff | ||
| 173 | ! distance. | ||
| 174 | !------------------------------------------------------------------------ | ||
| 175 |
2/2✓ Branch 0 taken 163329306 times.
✓ Branch 1 taken 1726137 times.
|
165659542 | image_loop: do ia = 1, basis%image_spec(is)%num, 1 |
| 176 | 1726137 | associate( position_store => [ basis%image_spec(is)%atom(ia,1:3) ] ) | |
| 177 |
2/2✓ Branch 0 taken 489987918 times.
✓ Branch 1 taken 163329306 times.
|
653317224 | bondlength = modu( matmul(position - position_store, basis%lat) ) |
| 178 |
2/2✓ Branch 0 taken 123164847 times.
✓ Branch 1 taken 40164459 times.
|
163329306 | if( bondlength .gt. distribs_container%cutoff_max(1) ) & |
| 179 | 123164847 | cycle image_loop | |
| 180 |
2/2✓ Branch 0 taken 1039965 times.
✓ Branch 1 taken 39124494 times.
|
40164459 | if( bondlength .lt. ( & |
| 181 | radius_list(pair_index(species,is)) * & | ||
| 182 | distribs_container%radius_distance_tol(1) & | ||
| 183 | ) )then | ||
| 184 | 1039965 | return | |
| 185 |
2/2✓ Branch 0 taken 3093439 times.
✓ Branch 1 taken 36031055 times.
|
39124494 | elseif( bondlength .le. ( & |
| 186 | radius_list(pair_index(species,is)) * & | ||
| 187 | distribs_container%radius_distance_tol(2) & | ||
| 188 | ) )then | ||
| 189 | 3093439 | neighbour_basis%spec(is)%num = neighbour_basis%spec(is)%num + 1 | |
| 190 | neighbour_basis%spec(is)%atom( & | ||
| 191 | neighbour_basis%spec(is)%num,:3 & | ||
| 192 |
2/2✓ Branch 1 taken 9280317 times.
✓ Branch 2 taken 3093439 times.
|
12373756 | ) = matmul(position_store, basis%lat) |
| 193 | end if | ||
| 194 | |||
| 195 | if( bondlength .ge. & | ||
| 196 | ( & | ||
| 197 | radius_list(pair_index(species,is)) * & | ||
| 198 | distribs_container%radius_distance_tol(3) & | ||
| 199 |
2/2✓ Branch 0 taken 16921599 times.
✓ Branch 1 taken 22202895 times.
|
39124494 | ) .and. & |
| 200 | bondlength .le. min( & | ||
| 201 | distribs_container%cutoff_max(1), & | ||
| 202 | ( & | ||
| 203 | radius_list(pair_index(species,is)) * & | ||
| 204 | distribs_container%radius_distance_tol(4) & | ||
| 205 | ) & | ||
| 206 | ) & | ||
| 207 | )then | ||
| 208 | neighbour_basis%image_spec(is)%num = & | ||
| 209 | 16921599 | neighbour_basis%image_spec(is)%num + 1 | |
| 210 | neighbour_basis%image_spec(is)%atom( & | ||
| 211 | neighbour_basis%image_spec(is)%num,:3 & | ||
| 212 |
2/2✓ Branch 1 taken 50764797 times.
✓ Branch 2 taken 16921599 times.
|
67686396 | ) = matmul(position_store, basis%lat) |
| 213 | end if | ||
| 214 | |||
| 215 | !------------------------------------------------------------------ | ||
| 216 | ! Add the contribution of the bond length to the viability | ||
| 217 | !------------------------------------------------------------------ | ||
| 218 | viability_2body = viability_2body + & | ||
| 219 | evaluate_2body_contributions( & | ||
| 220 | distribs_container, bondlength, pair_index(species,is) & | ||
| 221 | 39124494 | ) | |
| 222 |
4/4✓ Branch 0 taken 489987918 times.
✓ Branch 1 taken 163329306 times.
✓ Branch 2 taken 489987918 times.
✓ Branch 3 taken 163329306 times.
|
1182429636 | num_2body = num_2body + 1 |
| 223 | end associate | ||
| 224 | end do image_loop | ||
| 225 | end do species_loop | ||
| 226 |
2/2✓ Branch 0 taken 1499749 times.
✓ Branch 1 taken 604099 times.
|
2103848 | neighbour_basis%natom = sum(neighbour_basis%spec(:)%num) |
| 227 | |||
| 228 | |||
| 229 | !--------------------------------------------------------------------------- | ||
| 230 | ! Normalise the bond length viability | ||
| 231 | !--------------------------------------------------------------------------- | ||
| 232 |
1/2✗ Branch 0 not taken.
✓ Branch 1 taken 604099 times.
|
604099 | if(num_2body.eq.0)then |
| 233 | ! This does not matter as, if there are no 2-body bonds, the point is | ||
| 234 | ! not meant to be included in the viability set. | ||
| 235 | ! The evaluator cannot comment on the viability of the point. | ||
| 236 | ✗ | viability_2body = 0.5_real32 | |
| 237 | else | ||
| 238 | 604099 | viability_2body = viability_2body / real( num_2body, real32 ) | |
| 239 | end if | ||
| 240 | |||
| 241 | |||
| 242 | |||
| 243 | ! store 3-body viable atoms in neighbour_basis%spec | ||
| 244 | ! store 4-body viable atoms in neighbour_basis%image_spec | ||
| 245 | ! for 3-bdoy, just cycle over neighbour_basis%spec | ||
| 246 | ! for 4-body, cycle over neighbour_basis%spec for first two atoms, | ||
| 247 | ! and neighbour_basis%image_spec for the third atom | ||
| 248 | 604099 | num_3body = 0 | |
| 249 | 604099 | num_4body = 0 | |
| 250 | 604099 | viability_3body = 1._real32 | |
| 251 | 604099 | viability_4body = 1._real32 | |
| 252 |
2/2✓ Branch 0 taken 1499749 times.
✓ Branch 1 taken 604099 times.
|
2103848 | do is = 1, neighbour_basis%nspec |
| 253 |
2/2✓ Branch 0 taken 1964697 times.
✓ Branch 1 taken 1499749 times.
|
4068545 | do ia = 1, neighbour_basis%spec(is)%num |
| 254 | !--------------------------------------------------------------------- | ||
| 255 | ! 3-body map | ||
| 256 | ! check bondangle between test point and all other atoms | ||
| 257 | !--------------------------------------------------------------------- | ||
| 258 | associate( & | ||
| 259 | position_1 => matmul(position, basis%lat), & | ||
| 260 | position_2 => [neighbour_basis%spec(is)%atom(ia,1:3)] & | ||
| 261 | 1499749 | ) | |
| 262 |
4/4✓ Branch 0 taken 4019201 times.
✓ Branch 1 taken 1964697 times.
✓ Branch 2 taken 739 times.
✓ Branch 3 taken 1963958 times.
|
5983898 | if(sum(basis%spec(is:)%num).eq.ia) cycle |
| 263 | 1963958 | num_3body = num_3body + 1 | |
| 264 | viability_3body = viability_3body * & | ||
| 265 | evaluate_3body_contributions( distribs_container, & | ||
| 266 | position_1, & | ||
| 267 | position_2, & | ||
| 268 | neighbour_basis, species, [is, ia] & | ||
| 269 |
2/2✓ Branch 0 taken 3927916 times.
✓ Branch 1 taken 1963958 times.
|
5891874 | ) |
| 270 |
6/6✓ Branch 1 taken 5894091 times.
✓ Branch 2 taken 1964697 times.
✓ Branch 3 taken 5894091 times.
✓ Branch 4 taken 1964697 times.
✓ Branch 5 taken 4018462 times.
✓ Branch 6 taken 1963958 times.
|
19735299 | do js = is, neighbour_basis%nspec |
| 271 |
2/2✓ Branch 0 taken 8157543 times.
✓ Branch 1 taken 4018462 times.
|
14139963 | do ja = 1, neighbour_basis%spec(js)%num |
| 272 |
2/2✓ Branch 0 taken 4199012 times.
✓ Branch 1 taken 3958531 times.
|
8157543 | if(js.eq.is .and. ja.le.ia) cycle |
| 273 |
4/6✓ Branch 0 taken 5229838 times.
✗ Branch 1 not taken.
✓ Branch 2 taken 3958531 times.
✓ Branch 3 taken 1271307 times.
✗ Branch 4 not taken.
✓ Branch 5 taken 3958531 times.
|
5229838 | if(all(neighbour_basis%image_spec(:)%num.eq.0))cycle |
| 274 | 3958531 | num_4body = num_4body + 1 | |
| 275 | !------------------------------------------------------------ | ||
| 276 | ! 4-body map | ||
| 277 | ! check improperdihedral angle between test point and all | ||
| 278 | ! other atoms | ||
| 279 | !------------------------------------------------------------ | ||
| 280 | viability_4body = viability_4body * & | ||
| 281 | evaluate_4body_contributions( distribs_container, & | ||
| 282 | position_1, & | ||
| 283 | position_2, & | ||
| 284 | [neighbour_basis%spec(js)%atom(ja,1:3)], & | ||
| 285 | neighbour_basis, species & | ||
| 286 |
4/4✓ Branch 0 taken 11875593 times.
✓ Branch 1 taken 3958531 times.
✓ Branch 2 taken 11875593 times.
✓ Branch 3 taken 3958531 times.
|
31728179 | ) |
| 287 | end do | ||
| 288 | end do | ||
| 289 | end associate | ||
| 290 | end do | ||
| 291 | end do | ||
| 292 | |||
| 293 | |||
| 294 | !--------------------------------------------------------------------------- | ||
| 295 | ! Normalise the angular viabilities | ||
| 296 | !--------------------------------------------------------------------------- | ||
| 297 |
2/2✓ Branch 0 taken 63926 times.
✓ Branch 1 taken 540173 times.
|
604099 | if(num_3body.eq.0)then |
| 298 | 63926 | viability_3body = distribs_container%viability_3body_default | |
| 299 | else | ||
| 300 | viability_3body = viability_3body ** ( & | ||
| 301 | 1._real32 / real(num_3body,real32) & | ||
| 302 | 540173 | ) | |
| 303 | end if | ||
| 304 |
2/2✓ Branch 0 taken 158551 times.
✓ Branch 1 taken 445548 times.
|
604099 | if(num_4body.eq.0)then |
| 305 | 158551 | viability_4body = distribs_container%viability_4body_default | |
| 306 | else | ||
| 307 | viability_4body = viability_4body ** ( & | ||
| 308 | 1._real32 / real(num_4body,real32) & | ||
| 309 | 445548 | ) | |
| 310 | end if | ||
| 311 | |||
| 312 | |||
| 313 | !--------------------------------------------------------------------------- | ||
| 314 | ! Combine the 2-, 3- and 4-body viabilities to get the overall viability | ||
| 315 | !--------------------------------------------------------------------------- | ||
| 316 | 604099 | output = viability_2body * viability_3body * viability_4body | |
| 317 | |||
| 318 |
13/18✓ Branch 0 taken 2125783 times.
✗ Branch 1 not taken.
✓ Branch 2 taken 2125783 times.
✗ Branch 3 not taken.
✓ Branch 4 taken 2125783 times.
✗ Branch 5 not taken.
✓ Branch 6 taken 6021163 times.
✓ Branch 7 taken 2125783 times.
✓ Branch 8 taken 3247821 times.
✓ Branch 9 taken 2773342 times.
✓ Branch 10 taken 2125783 times.
✗ Branch 11 not taken.
✓ Branch 12 taken 2125783 times.
✗ Branch 13 not taken.
✓ Branch 14 taken 6021163 times.
✓ Branch 15 taken 2125783 times.
✓ Branch 16 taken 3247821 times.
✓ Branch 17 taken 2773342 times.
|
14168109 | end function evaluate_point |
| 319 | !############################################################################### | ||
| 320 | |||
| 321 | |||
| 322 | !############################################################################### | ||
| 323 | 45031102 | pure function evaluate_2body_contributions( distribs_container, & | |
| 324 | bondlength, pair_index & | ||
| 325 | ) result(output) | ||
| 326 | !! Return the contribution to the viability from 2-body interactions | ||
| 327 | implicit none | ||
| 328 | |||
| 329 | ! Arguments | ||
| 330 | type(distribs_container_type), intent(in) :: distribs_container | ||
| 331 | !! Distribution function (gvector) container. | ||
| 332 | real(real32), intent(in) :: bondlength | ||
| 333 | !! Bond length. | ||
| 334 | integer, intent(in) :: pair_index | ||
| 335 | !! Index of the element pair. | ||
| 336 | real(real32) :: output | ||
| 337 | !! Contribution to the viability. | ||
| 338 | |||
| 339 | |||
| 340 | output = distribs_container%gdf%df_2body( & | ||
| 341 | distribs_container%get_bin(bondlength, dim = 1), & | ||
| 342 | pair_index & | ||
| 343 | 45031102 | ) | |
| 344 | |||
| 345 | 45031102 | end function evaluate_2body_contributions | |
| 346 | !############################################################################### | ||
| 347 | |||
| 348 | |||
| 349 | !############################################################################### | ||
| 350 | 1963958 | pure function evaluate_3body_contributions( distribs_container, & | |
| 351 | position_1, position_2, basis, species, current_idx & | ||
| 352 | ) result(output) | ||
| 353 | !! Return the contribution to the viability from 3-body interactions | ||
| 354 | implicit none | ||
| 355 | |||
| 356 | ! Arguments | ||
| 357 | type(distribs_container_type), intent(in) :: distribs_container | ||
| 358 | !! Distribution function (gvector) container. | ||
| 359 | real(real32), dimension(3), intent(in) :: position_1, position_2 | ||
| 360 | !! Positions of the atoms. | ||
| 361 | type(extended_basis_type), intent(in) :: basis | ||
| 362 | !! Basis of the system. | ||
| 363 | integer, intent(in) :: species | ||
| 364 | !! Index of the query element. | ||
| 365 | integer, dimension(2), intent(in) :: current_idx | ||
| 366 | !! Index of the 1st-atom query element. | ||
| 367 | real(real32) :: output | ||
| 368 | !! Contribution to the viability. | ||
| 369 | |||
| 370 | ! Local variables | ||
| 371 | integer :: js, ja | ||
| 372 | !! Loop indices. | ||
| 373 | integer :: bin | ||
| 374 | !! Bin for the distribution function. | ||
| 375 | integer :: num_3body_local | ||
| 376 | !! Number of 3-body interactions local to the current atom pair. | ||
| 377 | |||
| 378 | |||
| 379 | 1963958 | output = 1._real32 | |
| 380 |
2/2✓ Branch 0 taken 4018462 times.
✓ Branch 1 taken 1963958 times.
|
5982420 | num_3body_local = sum(basis%spec(current_idx(1):)%num) - current_idx(2) |
| 381 |
2/2✓ Branch 0 taken 539434 times.
✓ Branch 1 taken 1424524 times.
|
1963958 | if(num_3body_local.eq.0) return |
| 382 |
2/2✓ Branch 0 taken 3155866 times.
✓ Branch 1 taken 1424524 times.
|
4580390 | species_loop: do js = current_idx(1), basis%nspec, 1 |
| 383 |
2/2✓ Branch 0 taken 7021774 times.
✓ Branch 1 taken 3155866 times.
|
11602164 | atom_loop: do ja = 1, basis%spec(js)%num |
| 384 |
2/2✓ Branch 0 taken 3063243 times.
✓ Branch 1 taken 3958531 times.
|
7021774 | if(js.eq.current_idx(1) .and. ja.le.current_idx(2))cycle |
| 385 | 3155866 | associate( position_store => [ basis%spec(js)%atom(ja,1:3) ] ) | |
| 386 | bin = distribs_container%get_bin( & | ||
| 387 | get_angle( & | ||
| 388 | position_2, & | ||
| 389 | position_1, & | ||
| 390 | position_store & | ||
| 391 | ), dim = 2 & | ||
| 392 | 3958531 | ) | |
| 393 | output = output * & | ||
| 394 | distribs_container%gdf%df_3body( & | ||
| 395 | bin, & | ||
| 396 | distribs_container%element_map(species) & | ||
| 397 |
4/4✓ Branch 0 taken 11875593 times.
✓ Branch 1 taken 3958531 times.
✓ Branch 2 taken 11875593 times.
✓ Branch 3 taken 3958531 times.
|
27709717 | ) ** ( 1._real32 / real( num_3body_local, real32 ) ) |
| 398 | end associate | ||
| 399 | end do atom_loop | ||
| 400 | end do species_loop | ||
| 401 | |||
| 402 | 1424524 | end function evaluate_3body_contributions | |
| 403 | !############################################################################### | ||
| 404 | |||
| 405 | |||
| 406 | !############################################################################### | ||
| 407 | 3958531 | pure function evaluate_4body_contributions( distribs_container, & | |
| 408 | position_1, position_2, position_3, basis, species ) result(output) | ||
| 409 | !! Return the contribution to the viability from 4-body interactions | ||
| 410 | implicit none | ||
| 411 | |||
| 412 | ! Arguments | ||
| 413 | type(distribs_container_type), intent(in) :: distribs_container | ||
| 414 | !! Distribution function (gvector) container. | ||
| 415 | real(real32), dimension(3), intent(in) :: position_1, position_2, position_3 | ||
| 416 | !! Positions of the atoms. | ||
| 417 | type(extended_basis_type), intent(in) :: basis | ||
| 418 | !! Basis of the system. | ||
| 419 | integer, intent(in) :: species | ||
| 420 | !! Index of the query element. | ||
| 421 | real(real32) :: output | ||
| 422 | !! Contribution to the viability. | ||
| 423 | |||
| 424 | ! Local variables | ||
| 425 | integer :: ks, ka | ||
| 426 | !! Loop indices. | ||
| 427 | integer :: bin | ||
| 428 | !! Bin for the distribution function. | ||
| 429 | integer :: num_4body_local | ||
| 430 | !! Number of 4-body interactions local to the current atom triplet. | ||
| 431 | |||
| 432 | |||
| 433 | 3958531 | output = 1._real32 | |
| 434 |
2/2✓ Branch 0 taken 9859585 times.
✓ Branch 1 taken 3958531 times.
|
13818116 | num_4body_local = sum(basis%image_spec(:)%num) |
| 435 |
1/2✗ Branch 0 not taken.
✓ Branch 1 taken 3958531 times.
|
3958531 | if(num_4body_local.eq.0) return |
| 436 |
2/2✓ Branch 0 taken 9859585 times.
✓ Branch 1 taken 3958531 times.
|
13818116 | species_loop: do ks = 1, basis%nspec, 1 |
| 437 |
2/2✓ Branch 0 taken 119170665 times.
✓ Branch 1 taken 9859585 times.
|
132988781 | atom_loop: do ka = 1, basis%image_spec(ks)%num |
| 438 | 9859585 | associate( position_store => [ basis%image_spec(ks)%atom(ka,1:3) ] ) | |
| 439 | bin = distribs_container%get_bin( & | ||
| 440 | get_improper_dihedral_angle( & | ||
| 441 | position_1, & | ||
| 442 | position_2, & | ||
| 443 | position_3, & | ||
| 444 | position_store & | ||
| 445 | ), dim = 3 & | ||
| 446 | 119170665 | ) | |
| 447 | output = output * & | ||
| 448 | distribs_container%gdf%df_4body( & | ||
| 449 | bin, & | ||
| 450 | distribs_container%element_map(species) & | ||
| 451 |
4/4✓ Branch 0 taken 357511995 times.
✓ Branch 1 taken 119170665 times.
✓ Branch 2 taken 357511995 times.
✓ Branch 3 taken 119170665 times.
|
834194655 | ) ** ( 1._real32 / real( num_4body_local, real32 ) ) |
| 452 | end associate | ||
| 453 | end do atom_loop | ||
| 454 | end do species_loop | ||
| 455 | |||
| 456 | 3958531 | end function evaluate_4body_contributions | |
| 457 | !############################################################################### | ||
| 458 | |||
| 459 | end module raffle__evaluator | ||
| 460 |