subroutine fc_srlda(nBas,nGrid,weight,MO,rho,mu,eG0W0) ! Compute sr-lda ec implicit none include 'parameters.h' ! Input variables integer,intent(in) :: nBas integer,intent(in) :: nGrid double precision,intent(in) :: weight(nGrid) double precision,intent(in) :: MO(nBas,nGrid) double precision,intent(in) :: rho(nGrid) double precision,intent(in) :: mu(nGrid) double precision,intent(in) :: eG0W0(nBas) ! Local variables integer :: iG,p double precision :: r,ra,rb,rap,ram double precision :: rs,rsp,rsm double precision :: ec,ecp,ecm,vcup,vcdw double precision,parameter :: delta = 1d-6 double precision,allocatable :: de(:) ! Memory allocation allocate(de(nBas)) ! Initialization de(:) = 0d0 do iG=1,ngrid r = max(0d0,rho(iG)) ra = 0.5d0*r rb = 0.5d0*r if(r > threshold) then rs = (4d0*pi*r/3d0)**(-1d0/3d0) ! call lsdsr(rs,0d0,mu(iG),ec,vcup,vcdw) if(abs(ra) > delta) then rap = ra + delta ram = ra - delta rsp = (4d0*pi*rap/3d0)**(-1d0/3d0) rsm = (4d0*pi*ram/3d0)**(-1d0/3d0) ! call lsdsr(rsp,0d0,mu(iG),ecp,vcup,vcdw) ! call lsdsr(rsm,0d0,mu(iG),ecm,vcup,vcdw) call lsdsr(rs,0d0,mu(iG),ec,vcup,vcdw) ! call ESRC_MD_LDAERF(mu(iG),rap,rb,.true.,ecp) ! call ESRC_MD_LDAERF(mu(iG),ram,rb,.true.,ecm) ! vcup = (ecp - ecm)/(2d0*delta) else vcup = 0d0 end if do p=1,nBas de(p)= de(p) + weight(iG)*vcup*MO(p,iG)**2 end do end if end do print*, 'Eigenvalues correction from srDFT (in eV)' call matout(nBas,1,de(:)*HaToeV) print*, 'Corrected G0W0 eigenvalues (in eV)' call matout(nBas,1,(eG0W0(:) + de(:))*HaToeV) end subroutine fc_srlda