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| 1 | module raffle__distribs_host | ||
| 2 | !! Module for handling the host distribution functions. | ||
| 3 | !! | ||
| 4 | !! This module contains the type and procedures for handling the host | ||
| 5 | !! distribution function. Procedures are also provided to calculate the | ||
| 6 | !! interface energy of the host and to set the mapping of host elements to | ||
| 7 | !! the element database. | ||
| 8 | use raffle__constants, only: real32 | ||
| 9 | use raffle__io_utils, only: stop_program | ||
| 10 | use raffle__geom_rw, only: basis_type | ||
| 11 | use raffle__element_utils, only: element_type | ||
| 12 | use raffle__distribs, only: distribs_type | ||
| 13 | implicit none | ||
| 14 | |||
| 15 | |||
| 16 | private | ||
| 17 | |||
| 18 | public :: distribs_host_type | ||
| 19 | |||
| 20 | |||
| 21 | type, extends(distribs_type) :: distribs_host_type | ||
| 22 | !! Type for host information. | ||
| 23 | !! | ||
| 24 | !! This type contains the information regarding the host structure that | ||
| 25 | !! will be used in the grandparent generator type. | ||
| 26 | logical :: defined = .false. | ||
| 27 | !! Boolean whether the host structure has been set. | ||
| 28 | real(real32) :: interface_energy = 0.0_real32 | ||
| 29 | !! Energy associated with the formation of the interface in the host. | ||
| 30 | type(basis_type) :: basis | ||
| 31 | !! Host structure. | ||
| 32 | integer, dimension(:,:), allocatable :: pair_index | ||
| 33 | !! Index for the 2-body distribution function. | ||
| 34 | integer, dimension(:), allocatable :: element_map | ||
| 35 | !! Mapping of host elements to distribution function elements. | ||
| 36 | contains | ||
| 37 | procedure, pass(this) :: calculate_interface_energy | ||
| 38 | !! Calculate the interface formation energy of the host. | ||
| 39 | procedure, pass(this) :: set => set_host | ||
| 40 | !! Set the host structure for the distribution functions. | ||
| 41 | procedure, pass(this) :: set_element_map => set_host_element_map | ||
| 42 | !! Set the mapping of host elements to distribution function elements. | ||
| 43 | end type distribs_host_type | ||
| 44 | |||
| 45 | |||
| 46 | contains | ||
| 47 | |||
| 48 | !############################################################################### | ||
| 49 | 9 | subroutine set_host(this, host) | |
| 50 | !! Set the host structure for the distribution functions. | ||
| 51 | !! | ||
| 52 | !! distribution function not needed for host | ||
| 53 | implicit none | ||
| 54 | |||
| 55 | ! Arguments | ||
| 56 | class(distribs_host_type), intent(inout) :: this | ||
| 57 | !! Parent. Instance of distribution functions container. | ||
| 58 | type(basis_type), intent(in) :: host | ||
| 59 | !! Host structure for the distribution functions. | ||
| 60 | |||
| 61 | ! Local variables | ||
| 62 | integer :: i, is, js | ||
| 63 | !! Loop indices. | ||
| 64 | |||
| 65 | 9 | call this%basis%copy(host) | |
| 66 | 9 | this%defined = .true. | |
| 67 |
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9 | if(allocated(this%pair_index)) deallocate(this%pair_index) |
| 68 |
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9 | allocate(this%pair_index(this%basis%nspec, this%basis%nspec)) |
| 69 | 9 | i = 0 | |
| 70 |
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20 | do is = 1, this%basis%nspec |
| 71 |
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34 | do js = is, this%basis%nspec, 1 |
| 72 | 14 | i = i + 1 | |
| 73 | 14 | this%pair_index(js,is) = i | |
| 74 | 25 | this%pair_index(is,js) = i | |
| 75 | end do | ||
| 76 | end do | ||
| 77 |
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9 | if(allocated(this%df_2body)) deallocate(this%df_2body) |
| 78 |
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9 | if(allocated(this%df_3body)) deallocate(this%df_3body) |
| 79 |
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9 | if(allocated(this%df_4body)) deallocate(this%df_4body) |
| 80 | |||
| 81 |
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9 | if(allocated(this%stoichiometry)) deallocate(this%stoichiometry) |
| 82 |
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9 | if(allocated(this%element_symbols)) deallocate(this%element_symbols) |
| 83 |
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9 | if(allocated(this%num_pairs)) deallocate(this%num_pairs) |
| 84 |
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9 | if(allocated(this%num_per_species)) deallocate(this%num_per_species) |
| 85 |
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9 | if(allocated(this%weight_pair)) deallocate(this%weight_pair) |
| 86 |
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9 | if(allocated(this%weight_per_species)) deallocate(this%weight_per_species) |
| 87 | |||
| 88 | 9 | end subroutine set_host | |
| 89 | !############################################################################### | ||
| 90 | |||
| 91 | |||
| 92 | !############################################################################### | ||
| 93 |
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4 | subroutine calculate_interface_energy(this, element_info) |
| 94 | !! Calculate the interface formation energy of the host. | ||
| 95 | implicit none | ||
| 96 | |||
| 97 | ! Arguments | ||
| 98 | class(distribs_host_type), intent(inout) :: this | ||
| 99 | !! Parent. Instance of host type. | ||
| 100 | type(element_type), dimension(:), intent(in) :: element_info | ||
| 101 | !! List of elements and properties. | ||
| 102 | |||
| 103 | ! Local variables | ||
| 104 | integer :: is, idx1 | ||
| 105 | !! Loop indices. | ||
| 106 | |||
| 107 | 4 | this%interface_energy = this%energy | |
| 108 |
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8 | do is = 1, size(this%element_symbols) |
| 109 | idx1 = findloc( & | ||
| 110 | [ element_info(:)%name ], & | ||
| 111 | this%element_symbols(is), dim=1 & | ||
| 112 |
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20 | ) |
| 113 |
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4 | if(idx1.lt.1)then |
| 114 | ✗ | call stop_program( "Species not found in species list" ) | |
| 115 | ✗ | return | |
| 116 | end if | ||
| 117 | this%interface_energy = this%interface_energy - & | ||
| 118 | 4 | this%stoichiometry(is) * element_info(idx1)%energy | |
| 119 | end do | ||
| 120 | |||
| 121 | end subroutine calculate_interface_energy | ||
| 122 | !############################################################################### | ||
| 123 | |||
| 124 | |||
| 125 | !############################################################################### | ||
| 126 |
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18 | subroutine set_host_element_map(this, element_info) |
| 127 | !! Set the host element map for the container. | ||
| 128 | implicit none | ||
| 129 | |||
| 130 | ! Arguments | ||
| 131 | class(distribs_host_type), intent(inout) :: this | ||
| 132 | !! Parent of the procedure. Instance of distribution functions container. | ||
| 133 | type(element_type), dimension(:), intent(in) :: element_info | ||
| 134 | !! Element information. | ||
| 135 | |||
| 136 | ! Local variables | ||
| 137 | integer :: is | ||
| 138 | !! Index of the elements in the element_info array. | ||
| 139 | |||
| 140 |
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18 | if(.not.this%defined)then |
| 141 | ✗ | call stop_program( "Host not defined" ) | |
| 142 | ✗ | return | |
| 143 | end if | ||
| 144 |
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18 | if(allocated(this%element_map)) deallocate(this%element_map) |
| 145 |
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18 | allocate(this%element_map(this%basis%nspec)) |
| 146 |
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40 | do is = 1, this%basis%nspec |
| 147 | this%element_map(is) = findloc(& | ||
| 148 | [ element_info(:)%name ], & | ||
| 149 | this%basis%spec(is)%name, dim=1 & | ||
| 150 |
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98 | ) |
| 151 | end do | ||
| 152 | |||
| 153 | end subroutine set_host_element_map | ||
| 154 | !############################################################################### | ||
| 155 | |||
| 156 | ✗ | end module raffle__distribs_host | |
| 157 |