diff --git a/atomic/gener_pseudo.f90 b/atomic/gener_pseudo.f90 index 121ec0844..a0869f50a 100644 --- a/atomic/gener_pseudo.f90 +++ b/atomic/gener_pseudo.f90 @@ -41,7 +41,7 @@ subroutine gener_pseudo qvan, qvanl, qq, bmat, ddd, betas, nbeta, ikk, pseudotype, & pawsetup, zval, vpsloc, vpot, vnl, lpaw, rcloc, rcutus, & enl, enls, rcut, chis, nstoae, rmatch_augfun,& - lnc2paw, rcutnc2paw, rhos, which_augfun, psipaw_rel, & + lnc2paw, rhos, which_augfun, psipaw_rel, & cau_fact, ik, ikus use atomic_paw, only : us2paw, paw2us implicit none @@ -88,7 +88,6 @@ subroutine gener_pseudo ! additional vars for paw real(DP) :: vpotpaw (ndmx) ! total potential to be used for PAW ! generation (normally the AE potential) - integer :: iknc2paw ! point in rgrid closer to rcutnc2paw if (lpaw) then write(stdout, & @@ -219,15 +218,6 @@ subroutine gener_pseudo lam=lls(ns) nst=(lam+1)*2 nwf0=nstoae(ns) - ! - ! compute the ik closer to r_cut, r_cutus, rcloc - ! - if (lnc2paw) then - do n=1,grid%mesh - if (grid%r(n).lt.rcutnc2paw(ns)) iknc2paw=n - end do - if (mod(iknc2paw,2) == 0) iknc2paw=iknc2paw+1 - end if if (new(ns)) then occ=1.0_DP @@ -245,7 +235,7 @@ subroutine gener_pseudo ! first compute possibly harder NC pseudowfcs to be ! used as AE reference for PAW generation nnode=0 - call compute_phi(lam,iknc2paw,psi_in,phis(1,ns),xc,1,occ,enls(ns),els(ns)) + call compute_phi(lam,ik(ns),psi_in,phis(1,ns),xc,1,occ,enls(ns),els(ns)) psipaw(1:grid%mesh,ns)=phis(1:grid%mesh,ns) endif ! diff --git a/atomic/ld1_readin.f90 b/atomic/ld1_readin.f90 index e86110c3c..34823a4a3 100644 --- a/atomic/ld1_readin.f90 +++ b/atomic/ld1_readin.f90 @@ -35,7 +35,7 @@ subroutine ld1_readin nld, rpwe, rlderiv, eminld, emaxld, deld, & ecutmin, ecutmax, decut, rytoev_fact, verbosity, & frozen_core, lsdts, new_core_ps, cau_fact, & - lnc2paw, pawsetup, rcutnc2paw, & !paw + lnc2paw, pawsetup, & !paw rmatch_augfun, which_augfun, & !paw rhos, bmat, lsmall, & ! extra for paw2us lgipaw_reconstruction, lsave_wfc, & @@ -122,7 +122,6 @@ subroutine ld1_readin which_augfun, & ! choose shape of aug.fun. (GAUSS, BESSEL..) lpaw, & ! if true generate or test a PAW dataset lnc2paw, & ! if true the PAW dataset is generate from the NC one - rCutNC2paw, & ! a cut-off radius for NC wavefunctions to be used rmatch_augfun, & ! define the matching radius for aug.fun. ! output files: upf_v1_format, & ! set to true to use UPF version 1 file format (instead of version 2) @@ -357,7 +356,6 @@ subroutine ld1_readin ! paw defaults: lnc2paw = .false. rmatch_augfun=-1.0_dp ! force a crash - rcutnc2paw(:) = 1.0_dp ! reasonable if (ionode) read(5,inputp,err=500,iostat=ios) 500 call mp_bcast(ios, ionode_id) @@ -428,14 +426,6 @@ subroutine ld1_readin nlc=0 nnl=0 - if (lnc2paw) then - call errore('ld1_readin', & - 'You have chosen to generating PAW on top of NC', -1) - do ns=1,nwfs - if (rcutnc2paw(ns) <= 0._dp) rcutnc2paw(ns)=rcut(ns) - end do - end if - end if ! ! reading input for PP testing diff --git a/atomic/ld1inc.f90 b/atomic/ld1inc.f90 index e7a840bc2..76f78fe71 100644 --- a/atomic/ld1inc.f90 +++ b/atomic/ld1inc.f90 @@ -271,8 +271,6 @@ module ld1inc psipaw_rel(ndmx,nwfsx),& ! the all-electron wfc small component aeccharge(ndmx), & ! true, not smoothened, AE core charge for PAW psccharge(ndmx), & ! smoothened core charge for PAW - rCutNC2paw(nwfsx), & ! a cut-off radius for NC wavefunctions to be used - ! instead of AE ones in the construction of PAW paw_energy(5,3) character(len=20) ::&