mirror of
https://github.com/pfloos/quack
synced 2024-11-09 15:43:56 +01:00
31 lines
556 B
Fortran
31 lines
556 B
Fortran
subroutine GenerateShell(atot,nShellFunction,ShellFunction)
|
|
|
|
implicit none
|
|
|
|
! Input variables
|
|
|
|
integer,intent(in) :: atot,nShellFunction
|
|
|
|
! Local variables
|
|
|
|
integer :: ax,ay,az,ia
|
|
|
|
! Output variables
|
|
|
|
integer,intent(out) :: ShellFunction(nShellFunction,3)
|
|
|
|
ia = 0
|
|
do ax=atot,0,-1
|
|
do az=0,atot
|
|
ay = atot - ax - az
|
|
if(ay >= 0) then
|
|
ia = ia + 1
|
|
ShellFunction(ia,1) = ax
|
|
ShellFunction(ia,2) = ay
|
|
ShellFunction(ia,3) = az
|
|
end if
|
|
end do
|
|
end do
|
|
|
|
end subroutine GenerateShell
|