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Dear QE Community,
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<div class="">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?</div>
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<div class="">Interestingly, in the following link (<a href="https://github.com/dftbplus/dftd3-lib/blob/main/lib/core.f90" class="">https://github.com/dftbplus/dftd3-lib/blob/main/lib/core.f90</a>), this subroutine exists as follows:</div>
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subroutine SET_CRITERIA(rthr,lat,tau_max)<br class="">
real(wp), intent(in) :: rthr<br class="">
real(wp), intent(in) :: lat(3,3)<br class="">
real(wp), intent(out) :: tau_max(3)<br class="">
real(wp) :: r_cutoff<br class="">
real(wp) :: norm1(3),norm2(3),norm3(3)<br class="">
real(wp) :: cos10,cos21,cos32<br class="">
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r_cutoff=sqrt(rthr)<br class="">
! write(*,*) 'lat',lat<br class="">
call kreuzprodukt(lat(:,2),lat(:,3),norm1)<br class="">
call kreuzprodukt(lat(:,3),lat(:,1),norm2)<br class="">
call kreuzprodukt(lat(:,1),lat(:,2),norm3)<br class="">
! write(*,*) 'norm2',norm2<br class="">
norm1=norm1/VECTORSIZE(norm1)<br class="">
norm2=norm2/VECTORSIZE(norm2)<br class="">
norm3=norm3/VECTORSIZE(norm3)<br class="">
! write(*,*) 'norm2_',norm2<br class="">
cos10=SUM(norm1*lat(:,1))<br class="">
cos21=SUM(norm2*lat(:,2))<br class="">
cos32=SUM(norm3*lat(:,3))<br class="">
tau_max(1)=abs(r_cutoff/cos10)<br class="">
tau_max(2)=abs(r_cutoff/cos21)<br class="">
tau_max(3)=abs(r_cutoff/cos32)<br class="">
! write(*,'(3f8.4)')tau_max(1),tau_max(2),tau_max(3)<br class="">
end subroutine SET_CRITERIA</div>
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<div class="">Thank you,</div>
<div class="">Vahid<br class="">
<br class="">
Vahid Askarpour<br class="">
Department of physics and atmospheric science<br class="">
Dalhousie University<br class="">
Halifax, NS<br class="">
CANADA</div>
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