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!---------------------------------!
!-----Atomic Position Symetry-----!
!---------------------------------!
subroutine atom_sym(nbtime,position,a,b,c,indexAtom1,Pos1,Pos2,Pos3,size1,size2,nba1)
!input
integer :: size1,size2,nba1
integer, intent(in) :: nbtime
!f2py optional , depend(position) :: size1=len(position[:,1,1])
!f2py optional , depend(position) :: size2=len(position[1,:,1])
!f2py optional , depend(indexAtom1) :: nba1=len(indexAtom1)
real, intent(in) :: position(size1,size2,3)
integer, intent(in) :: indexAtom1(nba1)
real, intent(in) :: a(size1),b(size1),c(size1)
!output
real(8),intent(out) :: Pos1(nbtime*nba1),Pos2(nbtime*nba1),Pos3(nbtime*nba1)
!local variable
real(8) :: x,y,z
integer :: i,j,k
k = 1
do i=1,nbtime
do j=1,nba1
x = position(i,indexAtom1(j),1)
y = position(i,indexAtom1(j),2)
z = position(i,indexAtom1(j),3)
if (x >= 0) then !replace atoms in a box [0:1]
Pos1(k) = x - a(i)*int(x/a(i))
else
Pos1(k) = x - a(i)*int(x/a(i)-1)
endif
if (y >= 0) then !replace atoms in a box [0:1]
Pos2(k) = y - b(i)*int(y/b(i))
else
Pos2(k) = y - b(i)*int(y/b(i)-1)
endif
if (z >= 0) then !replace atoms in a box [0:1]
Pos3(k) = z - c(i)*int(z/c(i))
else
Pos3(k) = z - c(i)*int(z/c(i)-1)
endif
k = k+1
enddo
enddo
end subroutine atom_sym
!---------------------------------!
!-----Atomic Position Average-----!
!---------------------------------!
subroutine atom_ave(nbtime,position,indexAtom1,pos1,pos2,pos3,size1,size2,nba1)
!input
integer :: size1,size2,nba1
integer, intent(in) :: nbtime
!f2py optional , depend(position) :: size1=len(position[:,1,1])
!f2py optional , depend(position) :: size2=len(position[1,:,1])
!f2py optional , depend(indexAtom1) :: nba1=len(indexAtom1)
real, intent(in) :: position(size1,size2,3)
integer, intent(in) :: indexAtom1(nba1)
!output
real(8),intent(out) :: pos1(nba1),pos2(nba1),pos3(nba1)
!local variable
real :: x,y,z,xred,yred,zred
integer :: i,j
do i=1,nbtime
do j=1,nba1
x = position(i,indexAtom1(j),1)
y = position(i,indexAtom1(j),2)
z = position(i,indexAtom1(j),3)
pos1(j) = pos1(j) + x/nbtime
pos2(j) = pos2(j) + y/nbtime
pos3(j) = pos3(j) + z/nbtime
enddo
enddo
end subroutine atom_ave
!---------------------------------!
!-----Atomic Position Standard----!
!---------------------------------!
subroutine atom_std(nbtime,position,indexAtom1,pos1,pos2,pos3,size1,size2,nba1)
!input
integer :: size1,size2,nba1
integer, intent(in) :: nbtime
!f2py optional , depend(position) :: size1=len(position[:,1,1])
!f2py optional , depend(position) :: size2=len(position[1,:,1])
!f2py optional , depend(indexAtom1) :: nba1=len(indexAtom1)
real, intent(in) :: position(size1,size2,3)
integer, intent(in) :: indexAtom1(nba1)
!output
real(8),intent(out) :: pos1(nbtime*nba1),pos2(nbtime*nba1),pos3(nbtime*nba1)
!local variable
real :: x,y,z,xred,yred,zred
integer :: i,j,k
k = 1
do i=1,nbtime
do j=1,nba1
x = position(i,indexAtom1(j),1)
y = position(i,indexAtom1(j),2)
z = position(i,indexAtom1(j),3)
pos1(k) = x
pos2(k) = y
pos3(k) = z
k=k+1
enddo
enddo
end subroutine atom_std
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