Fixes to mode_create, moved basis_pos from elements to mode_create, added the mb file output style
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3 changed files with 70 additions and 26 deletions
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@ -30,19 +30,15 @@ module elements
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!Below are lattice type arrays which provide information on the general form of the elements.
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!We currently have a limit of 10 lattice types for simplicities sake but this can be easily increased.
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integer :: lattice_types = 0
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integer :: max_ng_node, ng_node(10) !Max number of nodes per element and number of nodes per element for each lattice type
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integer :: max_esize=0 !Maximum number of atoms per side of element
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!These variables contain information on the basis, for simplicities sake we limit
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!the user to the definition of 10 lattice types with 10 basis atoms at each lattice point.
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!This can be easily increased with no change to efficiency
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integer :: max_basisnum, basisnum(10), basis_type(10,10)!Max basis atom number, number of basis atoms in each lattice type
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real(kind=dp) :: basis_pos(3,10,10) !Basis atom positions
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!Simulation cell parameters
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real(kind=dp) :: box_bd(6)
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integer :: max_basisnum, basisnum(10) !Max basis atom number, number of basis atoms in each lattice type
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integer :: basis_type(10,10)
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public
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contains
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@ -89,7 +85,6 @@ module elements
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max_basisnum = 0
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basisnum(:) = 0
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basis_pos(:,:,:) = 0.0_dp
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ng_node(:) = 0
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end subroutine lattice_init
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@ -304,4 +299,5 @@ module elements
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return
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end subroutine rhombshape
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end module elements
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