[QE-users] Missing subroutine in QE-7.0/dft-d3 folder

[Vahid Askarpour]

Dear QE Community,

In the dft-d3 folder, there are multiple calls to a subroutine called “set_criteria”. I cannot find this subroutine in the QE package. Does anyone know where it is located?

Interestingly, in the following link (https://github.com/dftbplus/dftd3-lib/blob/main/lib/core.f90), this subroutine exists as follows:


 subroutine SET_CRITERIA(rthr,lat,tau_max)
    real(wp), intent(in) :: rthr
    real(wp), intent(in) :: lat(3,3)
    real(wp), intent(out) :: tau_max(3)
    real(wp) :: r_cutoff
    real(wp) :: norm1(3),norm2(3),norm3(3)
    real(wp) :: cos10,cos21,cos32

    r_cutoff=sqrt(rthr)
    ! write(*,*) 'lat',lat
    call kreuzprodukt(lat(:,2),lat(:,3),norm1)
    call kreuzprodukt(lat(:,3),lat(:,1),norm2)
    call kreuzprodukt(lat(:,1),lat(:,2),norm3)
    ! write(*,*) 'norm2',norm2
    norm1=norm1/VECTORSIZE(norm1)
    norm2=norm2/VECTORSIZE(norm2)
    norm3=norm3/VECTORSIZE(norm3)
    ! write(*,*) 'norm2_',norm2
    cos10=SUM(norm1*lat(:,1))
    cos21=SUM(norm2*lat(:,2))
    cos32=SUM(norm3*lat(:,3))
    tau_max(1)=abs(r_cutoff/cos10)
    tau_max(2)=abs(r_cutoff/cos21)
    tau_max(3)=abs(r_cutoff/cos32)
    ! write(*,'(3f8.4)')tau_max(1),tau_max(2),tau_max(3)
  end subroutine SET_CRITERIA


Thank you,
Vahid

Vahid Askarpour
Department of physics and atmospheric science
Dalhousie University
Halifax, NS
CANADA

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