mirror of https://gitlab.com/QEF/q-e.git
48 lines
1.2 KiB
Fortran
48 lines
1.2 KiB
Fortran
!
|
|
! Copyright (C) 2004 PWSCF group
|
|
! This file is distributed under the terms of the
|
|
! GNU General Public License. See the file `License'
|
|
! in the root directory of the present distribution,
|
|
! or http://www.gnu.org/copyleft/gpl.txt .
|
|
!
|
|
!
|
|
!-------------------------------------------------------------------------
|
|
subroutine newd_at
|
|
!-------------------------------------------------------------------------
|
|
!
|
|
! this ruotine computes the new D coeeficients
|
|
!
|
|
!
|
|
use ld1inc
|
|
|
|
integer :: &
|
|
ib,jb,n,is,nst
|
|
|
|
real(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.1.0e-7_dp) 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 subroutine newd_at
|