123456789101112131415161718192021222324252627282930313233343536373839404142434445464748495051525354555657585960616263646566676869  ! Copyright (C) 2002-2005 J. K. Dewhurst, S. Sharma and C. Ambrosch-Draxl. ! This file is distributed under the terms of the GNU General Public License. ! See the file COPYING for license details. !BOP ! !ROUTINE: olprad ! !INTERFACE: subroutine olprad ! !USES: use modmain ! !DESCRIPTION: ! Calculates the radial overlap integrals of the APW and local-orbital basis ! functions. In other words, for atom $\alpha$, it computes integrals of the ! form ! $$o^{\alpha}_{qp}=\int_0^{R_i}u^{\alpha}_{q;l_p}(r)v^{\alpha}_p(r)r^2dr$$ ! and ! $$o^{\alpha}_{pp'}=\int_0^{R_i}v^{\alpha}_p(r)v^{\alpha}_{p'}(r)r^2dr, ! \quad l_p=l_{p'}$$ ! where $u^{\alpha}_{q;l}$ is the $q$th APW radial function for angular ! momentum $l$; and $v^{\alpha}_p$ is the $p$th local-orbital radial function ! and has angular momentum $l_p$. ! ! !REVISION HISTORY: ! Created November 2003 (JKD) !EOP !BOC implicit none ! local variables integer is,ias,nr integer ilo,jlo,l,io real(8) t1 ! automatic arrays real(8) fr(nrmtmax) ! external functions real(8) splint external splint do ias=1,natmtot is=idxis(ias) nr=nrmt(is) !-------------------------------------! ! APW-local-orbital integrals ! !-------------------------------------! do ilo=1,nlorb(is) l=lorbl(ilo,is) do io=1,apword(l,is) fr(1:nr)=apwfr(1:nr,1,io,l,ias)*lofr(1:nr,1,ilo,ias)*r2sp(1:nr,is) t1=splint(nr,rsp(:,is),fr) oalo(io,ilo,ias)=t1 end do end do !-----------------------------------------------! ! local-orbital-local-orbital integrals ! !-----------------------------------------------! do ilo=1,nlorb(is) l=lorbl(ilo,is) do jlo=1,nlorb(is) if (lorbl(jlo,is).eq.l) then fr(1:nr)=lofr(1:nr,1,ilo,ias)*lofr(1:nr,1,jlo,ias)*r2sp(1:nr,is) t1=splint(nr,rsp(:,is),fr) ololo(ilo,jlo,ias)=t1 end if end do end do end do return end subroutine !EOC