From c90e9062bd3eeed7738b565b9f7e1bada472041d Mon Sep 17 00:00:00 2001 From: giannozz Date: Sat, 24 Apr 2004 11:58:24 +0000 Subject: [PATCH] more 0:ndm => 1:ndm git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@816 c92efa57-630b-4861-b058-cf58834340f0 --- Modules/io_base.f90 | 112 ++++++++++++++++++++++---------------------- PW/init_us_1.f90 | 1 - PW/read_ncpp.f90 | 2 - PW/readnewvan.f90 | 12 +---- PWCOND/four.f90 | 8 ++-- flib/ylmr2.f90 | 2 +- 6 files changed, 62 insertions(+), 75 deletions(-) diff --git a/Modules/io_base.f90 b/Modules/io_base.f90 index a58461a85..e0ebfea00 100644 --- a/Modules/io_base.f90 +++ b/Modules/io_base.f90 @@ -823,14 +823,14 @@ ! INTEGER, INTENT(IN) :: iuni REAL(dbl), INTENT(IN) :: zmesh, xmin, dx - REAL(dbl), INTENT(IN) :: r(0:), rab(0:), vnl(0:,0:), chi(0:,:) - REAL(dbl), INTENT(IN) :: oc(:), rho_at(0:), rho_atc(0:) + REAL(dbl), INTENT(IN) :: r(:), rab(:), vnl(:,0:), chi(:,:) + REAL(dbl), INTENT(IN) :: oc(:), rho_at(:), rho_atc(:) INTEGER, INTENT(IN) :: mesh, msh, nchi, lchi(:) LOGICAL, INTENT(IN) :: numeric REAL(dbl), INTENT(IN) :: cc(2), alpc(2), zp, aps(6,0:3), alps(3,0:3), zv INTEGER, INTENT(IN) :: nlc, nnl, lmax, lloc LOGICAL, INTENT(IN) :: bhstype - REAL(dbl), INTENT(IN) :: dion(:,:), betar(0:,:), qqq(:,:), qfunc(0:,:,:) + REAL(dbl), INTENT(IN) :: dion(:,:), betar(:,:), qqq(:,:), qfunc(:,:,:) REAL(dbl), INTENT(IN) :: qfcoef(:,:,:,:), rinner(:) INTEGER, INTENT(IN) :: nh, nbeta, kkbeta, nqf, nqlc, ifqopt, lll(:), iver(3) LOGICAL, INTENT(IN) :: tvanp, okvan, newpseudo @@ -896,12 +896,12 @@ WRITE(iuni) zmesh, xmin, dx, mesh, msh, nchi, numeric, zp, zv, nlc, nnl, lmax, lloc, & bhstype, nh, nbeta, kkbeta, nqf, nqlc, ifqopt, tvanp, okvan, newpseudo, & iexch, icorr, igcx, igcc, lsda, a_nlcc, b_nlcc, alpha_nlcc, nlcc, psd - WRITE(iuni) r( 0:mesh_ ), rab( 0:mesh_ ), & - vnl( 0:mesh_, 0:lloc_ ), chi( 0:mesh_, 1:nchi_ ), & - oc( 1:nchi_ ), rho_at( 0:mesh_ ), rho_atc( 0:mesh_ ), lchi( 1:nchi_ ) + WRITE(iuni) r( 1:mesh_ ), rab( 1:mesh_ ), & + vnl( 1:mesh_, 0:lloc_ ), chi( 1:mesh_, 1:nchi_ ), & + oc( 1:nchi_ ), rho_at( 1:mesh_ ), rho_atc( 1:mesh_ ), lchi( 1:nchi_ ) WRITE(iuni) cc(1:2), alpc(1:2), aps(1:6,0:3), alps(1:3,0:3) - WRITE(iuni) dion( 1:nbeta_, 1:nbeta_ ), betar( 0:mesh_, 1:nbeta_ ), & - qqq( 1:nbeta_, 1:nbeta_ ), qfunc( 0:mesh_, 1:nbeta_, 1:nbeta_ ), & + WRITE(iuni) dion( 1:nbeta_, 1:nbeta_ ), betar( 1:mesh_, 1:nbeta_ ), & + qqq( 1:nbeta_, 1:nbeta_ ), qfunc( 1:mesh_, 1:nbeta_, 1:nbeta_ ), & qfcoef( 1:nqf_, 1:nqlc_, 1:nbeta_, 1:nbeta_ ), & rinner( 1:nqlc_ ), lll( 1:nbeta_ ), iver(1:3) @@ -984,19 +984,19 @@ CALL errore( sub_name, ' wrong size ', 2 ) IF( SIZE(oc) < nwfc ) & CALL errore( sub_name, ' wrong size ', 3 ) - IF( SIZE(r) < ( mesh + 1 ) ) & + IF( SIZE(r) < mesh ) & CALL errore( sub_name, ' wrong size ', 4 ) - IF( SIZE(rab) < ( mesh + 1 ) ) & + IF( SIZE(rab) < mesh ) & CALL errore( sub_name, ' wrong size ', 5 ) - IF( SIZE(rho_atc) < ( mesh + 1 ) ) & + IF( SIZE(rho_atc) < mesh ) & CALL errore( sub_name, ' wrong size ', 6 ) - IF( SIZE(vloc) < ( mesh + 1 ) ) & + IF( SIZE(vloc) < mesh ) & CALL errore( sub_name, ' wrong size ', 7 ) IF( SIZE(lll) < nbeta ) & CALL errore( sub_name, ' wrong size ', 8 ) IF( SIZE(kkbeta) < nbeta ) & CALL errore( sub_name, ' wrong size ', 9 ) - IF( ( SIZE(beta,1) < ( mesh + 1 ) ) .OR. ( SIZE(beta,2) < nbeta ) ) & + IF( ( SIZE(beta,1) < mesh ) .OR. ( SIZE(beta,2) < nbeta ) ) & CALL errore( sub_name, ' wrong size ', 10 ) IF( ( SIZE(dion,1) < nbeta ) .OR. ( SIZE(dion,2) < nbeta ) ) & CALL errore( sub_name, ' wrong size ', 11 ) @@ -1004,15 +1004,15 @@ CALL errore( sub_name, ' wrong size ', 12 ) IF( ( SIZE(qqq,1) < nbeta ) .OR. ( SIZE(qqq,2) < nbeta ) ) & CALL errore( sub_name, ' wrong size ', 13 ) - IF( ( SIZE(qfunc,1) < ( mesh + 1 ) ) .OR. ( SIZE(qfunc,2) < nbeta ) .OR. & + IF( ( SIZE(qfunc,1) < mesh ) .OR. ( SIZE(qfunc,2) < nbeta ) .OR. & ( SIZE(qfunc,3) < nbeta ) ) & CALL errore( sub_name, ' wrong size ', 14 ) IF( ( SIZE(qfcoef,1) < nqf ) .OR. ( SIZE(qfcoef,2) < nqlc ) .OR. & ( SIZE(qfcoef,3) < nbeta ) .OR. ( SIZE(qfcoef,4) < nbeta ) ) & CALL errore( sub_name, ' wrong size ', 15 ) - IF( ( SIZE(chi,1) < ( mesh + 1 ) ) .OR. ( SIZE(chi,2) < nwfc ) ) & + IF( ( SIZE(chi,1) < mesh ) .OR. ( SIZE(chi,2) < nwfc ) ) & CALL errore( sub_name, ' wrong size ', 16 ) - IF( SIZE(rho_at) < ( mesh + 1 ) ) & + IF( SIZE(rho_at) < mesh ) & CALL errore( sub_name, ' wrong size ', 17 ) IF( ionode ) THEN @@ -1022,11 +1022,11 @@ WRITE(iuni) generated, date_author, comment, psd, typ, tvanp, nlcc, dft, & zp, etotps, ecutwfc, ecutrho, nv, lmax, mesh, nwfc, nbeta, nd, nqf, nqlc ! - WRITE(iuni) els(1:nwfc), lchi(nwfc), oc(nwfc), r(0:mesh), rab(0:mesh), & - rho_atc(0:mesh), vloc(0:mesh), lll(1:nbeta), kkbeta(1:nbeta), beta(0:mesh,1:nbeta), & + WRITE(iuni) els(1:nwfc), lchi(nwfc), oc(nwfc), r(1:mesh), rab(1:mesh), & + rho_atc(1:mesh), vloc(1:mesh), lll(1:nbeta), kkbeta(1:nbeta), beta(1:mesh,1:nbeta), & dion(1:nbeta,1:nbeta), rinner(1:nqlc), qqq(1:nbeta,1:nbeta), & - qfunc(0:mesh, 1:nbeta, 1:nbeta), qfcoef(1:nqf, 1:nqlc, 1:nbeta, 1:nbeta), & - chi(0:mesh, nwfc), rho_at(0:mesh) + qfunc(1:mesh, 1:nbeta, 1:nbeta), qfcoef(1:nqf, 1:nqlc, 1:nbeta, 1:nbeta), & + chi(1:mesh, nwfc), rho_at(1:mesh) WRITE(iuni) idum WRITE(iuni) idum @@ -1083,14 +1083,14 @@ IMPLICIT NONE INTEGER, INTENT(IN) :: iuni REAL(dbl), INTENT(OUT) :: zmesh, xmin, dx - REAL(dbl), INTENT(OUT) :: r(0:), rab(0:), vnl(0:,0:), chi(0:,:) - REAL(dbl), INTENT(OUT) :: oc(:), rho_at(0:), rho_atc(0:) + REAL(dbl), INTENT(OUT) :: r(:), rab(:), vnl(:,0:), chi(:,:) + REAL(dbl), INTENT(OUT) :: oc(:), rho_at(:), rho_atc(:) INTEGER, INTENT(OUT) :: mesh, msh, nchi, lchi(:) LOGICAL, INTENT(OUT) :: numeric REAL(dbl), INTENT(OUT) :: cc(2), alpc(2), zp, aps(6,0:3), alps(3,0:3), zv INTEGER, INTENT(OUT) :: nlc, nnl, lmax, lloc LOGICAL, INTENT(OUT) :: bhstype - REAL(dbl), INTENT(OUT) :: dion(:,:), betar(0:,:), qqq(:,:), qfunc(0:,:,:) + REAL(dbl), INTENT(OUT) :: dion(:,:), betar(:,:), qqq(:,:), qfunc(:,:,:) REAL(dbl), INTENT(OUT) :: qfcoef(:,:,:,:), rinner(:) INTEGER, INTENT(OUT) :: nh, nbeta, kkbeta, nqf, nqlc, ifqopt, lll(:), iver(:) LOGICAL, INTENT(OUT) :: tvanp, okvan, newpseudo @@ -1215,11 +1215,11 @@ CALL errore( sub_name, ' wrong size ', 14 ) IF( ionode ) THEN - READ(iuni) r(0:mesh_), rab(0:mesh_), vnl(0:mesh_,0:lloc_), chi(0:mesh_,1:nchi_), & - oc(1:nchi_), rho_at(0:mesh_), rho_atc(0:mesh_), lchi(1:nchi_) + READ(iuni) r(1:mesh_), rab(1:mesh_), vnl(1:mesh_,0:lloc_), chi(1:mesh_,1:nchi_), & + oc(1:nchi_), rho_at(1:mesh_), rho_atc(1:mesh_), lchi(1:nchi_) READ(iuni) cc(1:2), alpc(1:2), aps(1:6,0:3), alps(1:3,0:3) - READ(iuni) dion(1:nbeta_,1:nbeta_), betar(0:mesh_,1:nbeta_), qqq(1:nbeta_,1:nbeta_), & - qfunc(0:mesh_, 1:nbeta_, 1:nbeta_), qfcoef(1:nqf_, 1:nqlc_, 1:nbeta_, 1:nbeta_), & + READ(iuni) dion(1:nbeta_,1:nbeta_), betar(1:mesh_,1:nbeta_), qqq(1:nbeta_,1:nbeta_), & + qfunc(1:mesh_, 1:nbeta_, 1:nbeta_), qfcoef(1:nqf_, 1:nqlc_, 1:nbeta_, 1:nbeta_), & rinner(1:nqlc_), lll(1:nbeta_), iver(1:3) END IF @@ -1287,23 +1287,23 @@ CHARACTER(LEN=2) :: els(:) ! els(nwfc) INTEGER :: lchi(:) ! lchi(nwfc) REAL(dbl) :: oc(:) ! oc(nwfc) - REAL(dbl) :: r(0:) ! r(mesh) - REAL(dbl) :: rab(0:) ! rab(mesh) - REAL(dbl) :: rho_atc(0:) ! rho_atc(mesh) - REAL(dbl) :: vloc(0:) ! vloc(mesh) + REAL(dbl) :: r(:) ! r(mesh) + REAL(dbl) :: rab(:) ! rab(mesh) + REAL(dbl) :: rho_atc(:) ! rho_atc(mesh) + REAL(dbl) :: vloc(:) ! vloc(mesh) INTEGER :: lll(:) ! lll(nbeta) INTEGER :: kkbeta(:) ! kkbeta(nbeta) - REAL(dbl) :: beta(0:,:) ! beta(mesh,nbeta) + REAL(dbl) :: beta(:,:) ! beta(mesh,nbeta) INTEGER :: nd REAL(dbl) :: dion(:,:) ! dion(nbeta,nbeta) INTEGER :: nqf INTEGER :: nqlc REAL(dbl) :: rinner(:) ! rinner(0:2*lmax) REAL(dbl) :: qqq(:,:) ! qqq(nbeta,nbeta) - REAL(dbl) :: qfunc(0:,:,:) ! qfunc(mesh,nbeta,nbeta) + REAL(dbl) :: qfunc(:,:,:) ! qfunc(mesh,nbeta,nbeta) REAL(dbl) :: qfcoef(:,:,:,:) ! qfcoef(nqf,0:2*lmax,nbeta,nbeta) - REAL(dbl) :: chi(0:,:) ! chi(mesh,nwfc) - REAL(dbl) :: rho_at(0:) ! rho_at(mesh) + REAL(dbl) :: chi(:,:) ! chi(mesh,nwfc) + REAL(dbl) :: rho_at(:) ! rho_at(mesh) ! ! ! @@ -1366,19 +1366,19 @@ CALL errore( sub_name, ' wrong size ', 2 ) IF( SIZE(oc) < nwfc ) & CALL errore( sub_name, ' wrong size ', 3 ) - IF( SIZE(r) < ( mesh + 1 ) ) & + IF( SIZE(r) < mesh ) & CALL errore( sub_name, ' wrong size ', 4 ) - IF( SIZE(rab) < ( mesh + 1 ) ) & + IF( SIZE(rab) < mesh ) & CALL errore( sub_name, ' wrong size ', 5 ) - IF( SIZE(rho_atc) < ( mesh + 1 ) ) & + IF( SIZE(rho_atc) < mesh ) & CALL errore( sub_name, ' wrong size ', 6 ) - IF( SIZE(vloc) < ( mesh + 1 ) ) & + IF( SIZE(vloc) < mesh ) & CALL errore( sub_name, ' wrong size ', 7 ) IF( SIZE(lll) < nbeta ) & CALL errore( sub_name, ' wrong size ', 8 ) IF( SIZE(kkbeta) < nbeta ) & CALL errore( sub_name, ' wrong size ', 9 ) - IF( ( SIZE(beta,1) < ( mesh + 1 ) ) .OR. ( SIZE(beta,2) < nbeta ) ) & + IF( ( SIZE(beta,1) < mesh ) .OR. ( SIZE(beta,2) < nbeta ) ) & CALL errore( sub_name, ' wrong size ', 10 ) IF( ( SIZE(dion,1) < nbeta ) .OR. ( SIZE(dion,2) < nbeta ) ) & CALL errore( sub_name, ' wrong size ', 11 ) @@ -1386,25 +1386,25 @@ CALL errore( sub_name, ' wrong size ', 12 ) IF( ( SIZE(qqq,1) < nbeta ) .OR. ( SIZE(qqq,2) < nbeta ) ) & CALL errore( sub_name, ' wrong size ', 13 ) - IF( ( SIZE(qfunc,1) < ( mesh + 1 ) ) .OR. ( SIZE(qfunc,2) < nbeta ) .OR. & + IF( ( SIZE(qfunc,1) < mesh ) .OR. ( SIZE(qfunc,2) < nbeta ) .OR. & ( SIZE(qfunc,3) < nbeta ) ) & CALL errore( sub_name, ' wrong size ', 14 ) IF( ( SIZE(qfcoef,1) < nqf ) .OR. ( SIZE(qfcoef,2) < nqlc ) .OR. & ( SIZE(qfcoef,3) < nbeta ) .OR. ( SIZE(qfcoef,4) < nbeta ) ) & CALL errore( sub_name, ' wrong size ', 15 ) - IF( ( SIZE(chi,1) < ( mesh + 1 ) ) .OR. ( SIZE(chi,2) < nwfc ) ) & + IF( ( SIZE(chi,1) < mesh ) .OR. ( SIZE(chi,2) < nwfc ) ) & CALL errore( sub_name, ' wrong size ', 16 ) - IF( SIZE(rho_at) < ( mesh + 1 ) ) & + IF( SIZE(rho_at) < mesh ) & CALL errore( sub_name, ' wrong size ', 17 ) IF( ionode ) THEN ! - READ(iuni) els(1:nwfc), lchi(nwfc), oc(nwfc), r(0:mesh), rab(0:mesh), & - rho_atc(0:mesh), vloc(0:mesh), lll(1:nbeta), kkbeta(1:nbeta), & - beta(0:mesh,1:nbeta), & + READ(iuni) els(1:nwfc), lchi(nwfc), oc(nwfc), r(1:mesh), rab(1:mesh), & + rho_atc(1:mesh), vloc(1:mesh), lll(1:nbeta), kkbeta(1:nbeta), & + beta(1:mesh,1:nbeta), & dion(1:nbeta,1:nbeta), rinner(1:nqlc), qqq(1:nbeta,1:nbeta), & - qfunc(0:mesh, 1:nbeta, 1:nbeta), qfcoef(1:nqf, 1:nqlc, 1:nbeta, 1:nbeta), & - chi(0:mesh, nwfc), rho_at(0:mesh) + qfunc(1:mesh, 1:nbeta, 1:nbeta), qfcoef(1:nqf, 1:nqlc, 1:nbeta, 1:nbeta), & + chi(1:mesh, nwfc), rho_at(1:mesh) READ(iuni) idum READ(iuni) idum @@ -1414,20 +1414,20 @@ CALL mp_bcast( els(1:nwfc), ionode_id ) CALL mp_bcast( lchi(nwfc), ionode_id ) CALL mp_bcast( oc(nwfc), ionode_id ) - CALL mp_bcast( r(0:mesh), ionode_id ) - CALL mp_bcast( rab(0:mesh), ionode_id ) - CALL mp_bcast( rho_atc(0:mesh), ionode_id ) - CALL mp_bcast( vloc(0:mesh), ionode_id ) + CALL mp_bcast( r(mesh), ionode_id ) + CALL mp_bcast( rab(mesh), ionode_id ) + CALL mp_bcast( rho_atc(mesh), ionode_id ) + CALL mp_bcast( vloc(mesh), ionode_id ) CALL mp_bcast( lll(1:nbeta), ionode_id ) CALL mp_bcast( kkbeta(1:nbeta), ionode_id ) - CALL mp_bcast( beta(0:mesh,1:nbeta), ionode_id ) + CALL mp_bcast( beta(1:mesh,1:nbeta), ionode_id ) CALL mp_bcast( dion(1:nbeta,1:nbeta), ionode_id ) CALL mp_bcast( rinner(1:nqlc), ionode_id ) CALL mp_bcast( qqq(1:nbeta,1:nbeta), ionode_id ) - CALL mp_bcast( qfunc(0:mesh, 1:nbeta, 1:nbeta), ionode_id ) + CALL mp_bcast( qfunc(1:mesh, 1:nbeta, 1:nbeta), ionode_id ) CALL mp_bcast( qfcoef(1:nqf, 1:nqlc, 1:nbeta, 1:nbeta), ionode_id ) - CALL mp_bcast( chi(0:mesh, nwfc), ionode_id ) - CALL mp_bcast( rho_at(0:mesh), ionode_id ) + CALL mp_bcast( chi(1:mesh, nwfc), ionode_id ) + CALL mp_bcast( rho_at(1:mesh), ionode_id ) ! RETURN END SUBROUTINE diff --git a/PW/init_us_1.f90 b/PW/init_us_1.f90 index 586aa9278..8cb2bff60 100644 --- a/PW/init_us_1.f90 +++ b/PW/init_us_1.f90 @@ -125,7 +125,6 @@ subroutine init_us_1 do l = 0, lmax (nt) if (l.ne.lloc (nt) ) then dion (nb, nb, nt) = 1.d0 / vll (l) - betar (0, nb, nt) = 0.d0 do ir = 1, kkbeta (nt) betar (ir, nb, nt) = vnl (ir, l, nt) * chi (ir, l + 1, nt) enddo diff --git a/PW/read_ncpp.f90 b/PW/read_ncpp.f90 index ce2b9b964..293a8f447 100644 --- a/PW/read_ncpp.f90 +++ b/PW/read_ncpp.f90 @@ -113,8 +113,6 @@ subroutine read_ncpp (np, iunps) ! ! compute the radial mesh ! - r (0, np) = 0.d0 - rab (0, np) = 0.d0 do ir = 1, mesh (np) x = xmin (np) + dble (ir - 1) * dx (np) r (ir, np) = exp (x) / zmesh (np) diff --git a/PW/readnewvan.f90 b/PW/readnewvan.f90 index d59d6caf4..47c47e3d6 100644 --- a/PW/readnewvan.f90 +++ b/PW/readnewvan.f90 @@ -102,7 +102,6 @@ subroutine readnewvan (is, iunps) do ir = ikk + 1, mesh (is) betar (ir, nb, is) = 0.d0 enddo - betar (0, nb, is) = 0.d0 do mb = 1, nb read (iunps, '(1p4e19.11)', err = 100, iostat = ios) dion (nb, mb, is) dion (mb, nb, is) = dion (nb, mb, is) @@ -111,8 +110,7 @@ subroutine readnewvan (is, iunps) qqq (mb, nb, is) = qqq (nb, mb, is) read (iunps, '(1p4e19.11)', err = 100, iostat = ios) & (qfunc (n, nb, mb, is) , n = 1, mesh (is) ) - qfunc (0, nb, mb, is) = 0.d0 - do n = 0, mesh (is) + do n = 1, mesh (is) qfunc (n, mb, nb, is) = qfunc (n, nb, mb, is) enddo else @@ -131,21 +129,18 @@ subroutine readnewvan (is, iunps) lloc (is) = 0 read (iunps, '(1p4e19.11)', err = 100, iostat = ios) rdum, & (vnl (ir, lloc (is) , is) , ir = 1, mesh (is) ) - vnl (0, lloc (is), is) = 0.d0 ! ! reads the atomic charge ! read (iunps, '(1p4e19.11)', err = 100, iostat = ios) (rho_at (ir, & is) , ir = 1, mesh (is) ) - rho_at (0, is) = 0.d0 ! ! if present reads the core charge ! if (nlcc (is) ) then read (iunps, '(1p4e19.11)', err = 100, iostat = ios) (rho_atc ( & ir, is) , ir = 1, mesh (is) ) - rho_atc (0, is) = 0.d0 endif ! ! read the pseudo wavefunctions of the atom @@ -154,9 +149,6 @@ subroutine readnewvan (is, iunps) nb, is) , ir = 1, mesh (is) ) , nb = 1, nwfs) 100 call errore ('readnewvan', 'Reading pseudo file', abs (ios) ) - do nb = 1, nwfs - chi (0, nb, is) = 0.d0 - enddo ! ! set several variables for compatibility with the rest of the ! code @@ -173,8 +165,6 @@ subroutine readnewvan (is, iunps) ! ! compute the radial mesh ! - r (0, is) = 0.d0 - rab (0, is) = 0.d0 do ir = 1, mesh (is) x = xmin (is) + dble (ir - 1) * dx (is) r (ir, is) = exp (x) / zmesh (is) diff --git a/PWCOND/four.f90 b/PWCOND/four.f90 index f61b656b1..b5fd103c5 100644 --- a/PWCOND/four.f90 +++ b/PWCOND/four.f90 @@ -61,7 +61,7 @@ implicit none itp=itnew(alpha) nbb=nbnew(alpha) lb=ls(alpha) - nmesh=indexr(rsph(nbb,itp)*alat,msh(itp),r(0,itp)) + nmesh=indexr(rsph(nbb,itp)*alat,msh(itp),r(1,itp)) dz1=dz/nz1 zsl(1)=(z(k)+dz1*0.5d0-taunew(3,alpha))*alat do kz=2, nz1 @@ -74,7 +74,7 @@ implicit none gn=gnsh(ign) do kz=1, nz1 if (abs(zsl(kz))+eps.le.rsph(nbb,itp)*alat) then - iz=indexr(zsl(kz),nmesh,r(0,itp)) + iz=indexr(zsl(kz),nmesh,r(1,itp)) if ((nmesh-iz)/2*2.eq.nmesh-iz) then nmeshs=nmesh else @@ -220,11 +220,11 @@ function indexr(zz, ndim, r) implicit none integer :: iz, ndim, indexr - real(kind=DP) :: zz, r(0:ndim) + real(kind=DP) :: zz, r(ndim) ! ! abs(zz)