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| 1 | module raffle__geom_utils | ||
| 2 | !! Module to contain all geometry-manipulation related procedures | ||
| 3 | !! | ||
| 4 | !! This module contains procedures that are used to manipulate the geometry | ||
| 5 | !! of the system. The geometry type used is defined in the geom_rw module. | ||
| 6 | use raffle__constants, only: pi,real32 | ||
| 7 | use raffle__geom_rw, only: basis_type | ||
| 8 | use raffle__misc_linalg, only: modu, get_angle | ||
| 9 | implicit none | ||
| 10 | |||
| 11 | |||
| 12 | private | ||
| 13 | |||
| 14 | public :: basis_merge | ||
| 15 | |||
| 16 | |||
| 17 | contains | ||
| 18 | |||
| 19 | !############################################################################### | ||
| 20 | 6 | function basis_merge(basis1,basis2,length,map1,map2, mask1, mask2) & | |
| 21 | result(output) | ||
| 22 | !! Merge two supplied bases | ||
| 23 | !! | ||
| 24 | !! Merge two bases assuming that the lattice is the same | ||
| 25 | implicit none | ||
| 26 | |||
| 27 | ! Arguments | ||
| 28 | type(basis_type) :: output | ||
| 29 | !! Output merged basis. | ||
| 30 | class(basis_type), intent(in) :: basis1, basis2 | ||
| 31 | !! Input bases to merge. | ||
| 32 | integer, intent(in), optional :: length | ||
| 33 | !! Number of dimensions for atomic positions (default 3). | ||
| 34 | integer, allocatable, dimension(:,:,:), optional, intent(inout) :: map1,map2 | ||
| 35 | !! Maps for atoms in the two bases. | ||
| 36 | logical, intent(in), optional :: mask1, mask2 | ||
| 37 | !! Mask for atoms in the two bases. | ||
| 38 | |||
| 39 | ! Local variables | ||
| 40 | integer :: i, j, k, itmp, dim | ||
| 41 | !! Loop counters. | ||
| 42 | logical :: lmap | ||
| 43 | !! Boolean for map presence. | ||
| 44 | 6 | integer, allocatable, dimension(:) :: match | |
| 45 | !! Array to match species. | ||
| 46 | 6 | integer, allocatable, dimension(:,:,:) :: new_map | |
| 47 | !! New map for merged basis. | ||
| 48 | |||
| 49 | |||
| 50 | |||
| 51 | !--------------------------------------------------------------------------- | ||
| 52 | ! set up number of species | ||
| 53 | !--------------------------------------------------------------------------- | ||
| 54 | 6 | dim=3 | |
| 55 | ✗ | if(present(length)) dim=length | |
| 56 | |||
| 57 |
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6 | allocate(match(basis2%nspec)) |
| 58 |
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15 | match=0 |
| 59 | 6 | output%nspec=basis1%nspec | |
| 60 |
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15 | do i = 1, basis2%nspec |
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18 | if(.not.any(basis2%spec(i)%name.eq.basis1%spec(:)%name))then |
| 62 | 3 | output%nspec=output%nspec+1 | |
| 63 | end if | ||
| 64 | end do | ||
| 65 |
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15 | allocate(output%spec(output%nspec)) |
| 66 |
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12 | output%spec(:basis1%nspec)%num=basis1%spec(:)%num |
| 67 |
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12 | output%spec(:basis1%nspec)%name=basis1%spec(:)%name |
| 68 | |||
| 69 | |||
| 70 | write(output%sysname,'(A,"+",A)') & | ||
| 71 |
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6 | trim(basis1%sysname),trim(basis2%sysname) |
| 72 | 6 | k=basis1%nspec | |
| 73 |
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15 | spec1check: do i = 1, basis2%nspec |
| 74 |
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12 | do j = 1, basis1%nspec |
| 75 |
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12 | if(basis2%spec(i)%name.eq.basis1%spec(j)%name)then |
| 76 | 6 | output%spec(j)%num=output%spec(j)%num+basis2%spec(i)%num | |
| 77 | 6 | match(i)=j | |
| 78 | 6 | cycle spec1check | |
| 79 | end if | ||
| 80 | end do | ||
| 81 | 3 | k=k+1 | |
| 82 | 3 | match(i)=k | |
| 83 | 3 | output%spec(k)%num=basis2%spec(i)%num | |
| 84 | 9 | output%spec(k)%name=basis2%spec(i)%name | |
| 85 | end do spec1check | ||
| 86 | |||
| 87 | |||
| 88 | !--------------------------------------------------------------------------- | ||
| 89 | ! if map is present, sets up new map | ||
| 90 | !--------------------------------------------------------------------------- | ||
| 91 | 6 | lmap = .false. | |
| 92 |
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6 | if_map: if(present(map1).and.present(map2))then |
| 93 | ✗ | if(all(map1.eq.-1)) exit if_map | |
| 94 | ✗ | lmap = .true. | |
| 95 | ✗ | allocate(new_map(& | |
| 96 | output%nspec,& | ||
| 97 | ✗ | maxval(output%spec(:)%num,dim=1),2)) | |
| 98 | ✗ | new_map = 0 | |
| 99 | end if if_map | ||
| 100 | |||
| 101 | |||
| 102 | !--------------------------------------------------------------------------- | ||
| 103 | ! set up atoms in merged basis | ||
| 104 | !--------------------------------------------------------------------------- | ||
| 105 |
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12 | do i = 1, basis1%nspec |
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70 | allocate(output%spec(i)%atom_mask(output%spec(i)%num), source = .true.) |
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6 | allocate(output%spec(i)%atom_idx(output%spec(i)%num)) |
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6 | allocate(output%spec(i)%atom(output%spec(i)%num,dim)) |
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6 | if(allocated(basis1%spec(i)%atom_mask)) & |
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27 | output%spec(i)%atom_mask(1:basis1%spec(i)%num) = basis1%spec(i)%atom_mask |
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6 | if(allocated(basis1%spec(i)%atom_idx))then |
| 112 |
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27 | output%spec(i)%atom_idx(1:basis1%spec(i)%num) = basis1%spec(i)%atom_idx |
| 113 | else | ||
| 114 |
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15 | output%spec(i)%atom_idx(1:basis1%spec(i)%num) = [(i,i=1,basis1%spec(i)%num)] |
| 115 | end if | ||
| 116 |
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216 | output%spec(i)%atom(:,:)=0._real32 |
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114 | output%spec(i)%atom(1:basis1%spec(i)%num,:3) = basis1%spec(i)%atom(:,:3) |
| 118 |
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6 | if(lmap) new_map(i,:basis1%spec(i)%num,:) = map1(i,:basis1%spec(i)%num,:) |
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40 | if(present(mask1)) output%spec(i)%atom_mask(1:basis1%spec(i)%num) = mask1 |
| 120 | end do | ||
| 121 |
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15 | do i = 1, basis2%nspec |
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15 | if(match(i).gt.basis1%nspec)then |
| 123 | ✗ | allocate(output%spec(match(i))%atom_mask(output%spec(match(i))%num), & | |
| 124 |
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6 | source = .true.) |
| 125 |
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3 | if(allocated(basis2%spec(i)%atom_mask)) & |
| 126 | ✗ | output%spec(match(i))%atom_mask(:) = basis2%spec(i)%atom_mask(:) | |
| 127 |
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3 | allocate(output%spec(match(i))%atom_idx(output%spec(match(i))%num)) |
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3 | if(allocated(basis2%spec(i)%atom_idx))then |
| 129 | output%spec(match(i))%atom_idx(:) = & | ||
| 130 | ✗ | basis2%spec(i)%atom_idx(:) + basis1%natom | |
| 131 | else | ||
| 132 | output%spec(match(i))%atom_idx(:) = & | ||
| 133 |
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9 | [(i,i=1,basis2%spec(i)%num)] |
| 134 | end if | ||
| 135 |
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3 | allocate(output%spec(match(i))%atom(output%spec(match(i))%num,dim)) |
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21 | output%spec(match(i))%atom(:,:)=0._real32 |
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21 | output%spec(match(i))%atom(:,:3)=basis2%spec(i)%atom(:,:3) |
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3 | if(lmap) new_map(match(i),:basis2%spec(i)%num,:) = & |
| 139 | ✗ | map2(i,:basis2%spec(i)%num,:) | |
| 140 |
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5 | if(present(mask2)) output%spec(match(i))%atom_mask(:) = mask2 |
| 141 | else | ||
| 142 | 6 | itmp=basis1%spec(match(i))%num | |
| 143 |
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6 | if(allocated(basis2%spec(i)%atom_mask)) & |
| 144 | output%spec(match(i))%atom_mask(itmp+1:basis2%spec(i)%num+itmp) = & | ||
| 145 |
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31 | basis2%spec(i)%atom_mask(:) |
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6 | if(allocated(basis2%spec(i)%atom_idx))then |
| 147 | output%spec(match(i))%atom_idx(itmp+1:basis2%spec(i)%num+itmp) = & | ||
| 148 |
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31 | basis2%spec(i)%atom_idx(:) + basis1%natom |
| 149 | else | ||
| 150 | output%spec(match(i))%atom_idx(itmp+1:basis2%spec(i)%num+itmp) = & | ||
| 151 |
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15 | [(i,i=1,basis2%spec(i)%num)] |
| 152 | end if | ||
| 153 | output%spec(match(i))%atom(itmp+1:basis2%spec(i)%num+itmp,:3) = & | ||
| 154 |
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126 | basis2%spec(i)%atom(:,:3) |
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6 | if(lmap) new_map(match(i),itmp+1:basis2%spec(i)%num+itmp,:) = & |
| 156 | ✗ | map2(i,:basis2%spec(i)%num,:) | |
| 157 |
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6 | if(present(mask2)) & |
| 158 | output%spec(match(i))%atom_mask( & | ||
| 159 | itmp+1:basis2%spec(i)%num+itmp & | ||
| 160 |
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37 | ) = mask2 |
| 161 | end if | ||
| 162 | end do | ||
| 163 |
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15 | output%natom=sum(output%spec(:)%num) |
| 164 | |||
| 165 |
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6 | if(lmap) call move_alloc(new_map,map1) |
| 166 | |||
| 167 |
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102 | end function basis_merge |
| 168 | !############################################################################### | ||
| 169 | |||
| 170 | end module raffle__geom_utils | ||
| 171 |