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https://github.com/pfloos/quack
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31 lines
555 B
Fortran
31 lines
555 B
Fortran
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subroutine generate_shell(atot,nShellFunction,ShellFunction)
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implicit none
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! Input variables
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integer,intent(in) :: atot,nShellFunction
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! Local variables
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integer :: ax,ay,az,ia
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! Output variables
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integer,intent(out) :: ShellFunction(nShellFunction,3)
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ia = 0
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do ax=atot,0,-1
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do az=0,atot
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ay = atot - ax - az
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if(ay >= 0) then
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ia = ia + 1
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ShellFunction(ia,1) = ax
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ShellFunction(ia,2) = ay
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ShellFunction(ia,3) = az
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endif
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enddo
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enddo
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end subroutine generate_shell
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