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

[Paolo Giannozzi]

In subdirectory dft-d3/:

$ grep -i set_criteria *f90
api.f90:    call set_criteria(this%rthr, latvecs, rtmp3)
api.f90:    call set_criteria(this%cn_thr, latvecs, rtmp3)
core.f90:  subroutine SET_CRITERIA(rthr,lat,tau_max)
core.f90:  end subroutine SET_CRITERIA
dftd3_qe.f90:    call set_criteria(this%rthr, latvecs, rtmp3)
dftd3_qe.f90:    call set_criteria(this%cn_thr, latvecs, rtmp3)
dftd3_qe.f90:    CALL set_criteria(this%rthr, at_, rtmp3)
dftd3_qe.f90:    CALL set_criteria(this%cn_thr, at_, rtmp3)

Paolo

On 20/06/2022 14:09, Vahid Askarpour wrote:
> 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 
> <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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-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222