*** bigdft-abi-1.0.4/src/wfn_opt/applyh.f90 Tue May 28 15:42:28 2013 --- bigdft-patch/src/wfn_opt/applyh.f90 Thu Jun 6 11:29:13 2013 *************** *** 1104,1110 **** istart_c=1 if(at%npspcode(iatype)==7) then call atom_projector_paw(ikpt,iat,idir,istart_c,iproj,nlpspd%nprojel,& ! lr,hx,hy,hz,rxyz(1,iat),at,orbs,nlpspd%plr(iat),proj,nwarnings,proj_G(iatype)) else call atom_projector(ikpt,iat,idir,istart_c,iproj,nlpspd%nprojel,& lr,hx,hy,hz,rxyz(1,iat),at,orbs,nlpspd%plr(iat),proj,nwarnings) --- 1104,1110 ---- istart_c=1 if(at%npspcode(iatype)==7) then call atom_projector_paw(ikpt,iat,idir,istart_c,iproj,nlpspd%nprojel,& ! lr,hx,hy,hz,paw%rpaw(iatype),rxyz(1,iat),at,orbs,nlpspd%plr(iat),proj,nwarnings,proj_G(iatype)) else call atom_projector(ikpt,iat,idir,istart_c,iproj,nlpspd%nprojel,& lr,hx,hy,hz,rxyz(1,iat),at,orbs,nlpspd%plr(iat),proj,nwarnings) *************** *** 1116,1122 **** istart_c=1 if(at%npspcode(iatype)==7) then ! PAW case: ! call apply_atproj_iorb_paw(iat,iorb,nlpspd%nprojel,& at,orbs,wfd,nlpspd%plr(iat),proj,& psi(ispsi),hpsi(ispsi),eproj_sum,proj_G(iatype),paw) else --- 1116,1123 ---- istart_c=1 if(at%npspcode(iatype)==7) then ! PAW case: ! call apply_atproj_iorb_paw(iat,iorb,ispsi,istart_c,& ! nlpspd%nprojel,& at,orbs,wfd,nlpspd%plr(iat),proj,& psi(ispsi),hpsi(ispsi),eproj_sum,proj_G(iatype),paw) else