Fixes to mode_create, moved basis_pos from elements to mode_create, added the mb file output style

This commit is contained in:
Alex Selimov 2019-12-05 08:36:22 -05:00
parent 033b44dc40
commit fa1cb6ce58
3 changed files with 70 additions and 26 deletions

View file

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