! !------------------------------------------------------------------------- subroutine newd_at !------------------------------------------------------------------------- ! ! this ruotine computes the new D coeeficients ! ! use ld1inc integer :: & ib,jb,n,is,nst real(kind=dp) :: & int_0_inf_dr, & ! the integral function gi(ndm) ! the gi function ! ! screening the D coefficients ! if (pseudotype.eq.3) then do ib=1,nbeta do jb=1,ib if (lls(ib).eq.lls(jb).and.abs(jjs(ib)-jjs(jb)).lt.1d-7) then nst=(lls(ib)+1)*2 do is=1,nspin do n=1,ikk(ib) gi(n)=qvan(n,ib,jb)*vpstot(n,is) enddo ddd(ib,jb,is)= bmat(ib,jb) & + int_0_inf_dr(gi,r,r2,dx,ikk(ib),nst) ddd(jb,ib,is)=ddd(ib,jb,is) enddo endif enddo enddo endif return end