mirror of https://gitlab.com/QEF/q-e.git
Removal of unused variables
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28fe128488
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8cec26b2d9
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@ -1091,7 +1091,7 @@ subroutine nlinit
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use ions_base, ONLY : na, nsp
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use ions_base, ONLY : na, nsp
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use uspp, ONLY : aainit, beta, qq_nt, dvan, nhtol, nhtolm, indv,&
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use uspp, ONLY : aainit, beta, qq_nt, dvan, nhtol, nhtolm, indv,&
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dbeta
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dbeta
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use uspp_param, ONLY : upf, lmaxq, nbetam, lmaxkb, nhm, nh, ish
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use uspp_param, ONLY : upf, lmaxq, nbetam, lmaxkb, nhm, nh
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use atom, ONLY : rgrid
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use atom, ONLY : rgrid
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use qgb_mod, ONLY : qgb, dqgb
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use qgb_mod, ONLY : qgb, dqgb
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use smallbox_gvec, ONLY : ngb
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use smallbox_gvec, ONLY : ngb
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@ -1511,7 +1511,7 @@ end subroutine dylmr2_
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USE io_global, ONLY: stdout
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USE io_global, ONLY: stdout
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USE gvect, ONLY: gstart
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USE gvect, ONLY: gstart
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USE uspp, ONLY: nkb, qq_nt, indv_ijkb0
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USE uspp, ONLY: nkb, qq_nt, indv_ijkb0
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USE uspp_param, ONLY: nh, ish, upf
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USE uspp_param, ONLY: nh, upf
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USE mp, ONLY: mp_sum
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USE mp, ONLY: mp_sum
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USE mp_global, ONLY: intra_bgrp_comm, nbgrp, inter_bgrp_comm
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USE mp_global, ONLY: intra_bgrp_comm, nbgrp, inter_bgrp_comm
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USE cp_interfaces, ONLY: calbec
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USE cp_interfaces, ONLY: calbec
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@ -22,7 +22,7 @@ SUBROUTINE cprmain( tau_out, fion_out, etot_out )
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tfirst, tlast !moved here to make
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tfirst, tlast !moved here to make
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!autopilot work
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!autopilot work
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USE core, ONLY : rhoc
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USE core, ONLY : rhoc
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USE uspp_param, ONLY : nhm, nh, ish
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USE uspp_param, ONLY : nhm, nh
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USE uspp, ONLY : nkb, vkb, vkb_d, becsum, deeq, okvan, nlcc_any
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USE uspp, ONLY : nkb, vkb, vkb_d, becsum, deeq, okvan, nlcc_any
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USE energies, ONLY : eht, epseu, exc, etot, eself, enl, &
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USE energies, ONLY : eht, epseu, exc, etot, eself, enl, &
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ekin, atot, entropy, egrand, enthal, &
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ekin, atot, entropy, egrand, enthal, &
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@ -59,8 +59,7 @@
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ityp ! the atomi specie for each atom
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ityp ! the atomi specie for each atom
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use uspp, only: nkb, & !
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use uspp, only: nkb, & !
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nkbus !
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nkbus !
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use uspp_param, only: ish, &!
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use uspp_param, only: upf, &!
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upf, &!
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lmaxkb, &!
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lmaxkb, &!
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nhm, &!
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nhm, &!
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nbetam, &!
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nbetam, &!
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@ -91,7 +90,8 @@
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ind = ind + 2 * upf(is)%lll( iv ) + 1
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ind = ind + 2 * upf(is)%lll( iv ) + 1
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end do
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end do
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nh(is) = ind
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nh(is) = ind
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ish(is)=nkb
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! next variable no longer used or existing
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! ish(is)=nkb
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nkb = nkb + na(is) * nh(is)
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nkb = nkb + na(is) * nh(is)
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if( upf(is)%tvanp ) nkbus = nkbus + na(is) * nh(is)
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if( upf(is)%tvanp ) nkbus = nkbus + na(is) * nh(is)
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end do
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end do
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@ -476,7 +476,7 @@
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USE kinds, ONLY : DP
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USE kinds, ONLY : DP
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use io_global, only : stdout
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use io_global, only : stdout
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USE ions_base, ONLY : nsp
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USE ions_base, ONLY : nsp
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USE uspp_param, ONLY : upf, nh, nhm, nbetam, lmaxq, ish
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USE uspp_param, ONLY : upf, nh, nhm, nbetam, lmaxq
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USE atom, ONLY : rgrid
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USE atom, ONLY : rgrid
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USE uspp, ONLY : indv
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USE uspp, ONLY : indv
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USE betax, only : refg, qradx, mmx, dqradx
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USE betax, only : refg, qradx, mmx, dqradx
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@ -611,7 +611,7 @@
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use io_global, only: stdout
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use io_global, only: stdout
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USE ions_base, ONLY: nsp
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USE ions_base, ONLY: nsp
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USE uspp_param, ONLY: upf, nh, nhm, nbetam, lmaxq
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USE uspp_param, ONLY: upf, nh, nhm, nbetam, lmaxq
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use uspp_param, only: lmaxkb, ish
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use uspp_param, only: lmaxkb
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USE atom, ONLY: rgrid
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USE atom, ONLY: rgrid
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USE uspp, ONLY: indv
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USE uspp, ONLY: indv
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use uspp, only: qq_nt, qq_nt_d, beta
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use uspp, only: qq_nt, qq_nt_d, beta
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@ -18,7 +18,7 @@ MODULE read_pseudo_mod
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!
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!
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USE atom, ONLY: msh, rgrid
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USE atom, ONLY: msh, rgrid
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USE ions_base, ONLY: zv
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USE ions_base, ONLY: zv
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USE uspp_param, ONLY: upf, nvb
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USE uspp_param, ONLY: upf
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USE uspp, ONLY: okvan, nlcc_any
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USE uspp, ONLY: okvan, nlcc_any
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!! global variables modified on output
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!! global variables modified on output
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!
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!
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@ -36,8 +36,7 @@ SUBROUTINE readpp ( input_dft, printout, ecutwfc_pp, ecutrho_pp )
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!
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!
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!! Reads PP files and puts the result into the "upf" structure of module uspp_param
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!! Reads PP files and puts the result into the "upf" structure of module uspp_param
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!! Sets DFT to input_dft if present, to the value read in PP files otherwise
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!! Sets DFT to input_dft if present, to the value read in PP files otherwise
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!! Sets number of valence electrons Zv, control variables okvan and nlcc_any,
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!! Sets number of valence electrons Zv, control variables okvan and nlcc_any
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!! compatibility variable nvb
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!! Optionally returns cutoffs read from PP files into ecutwfc_pp, ecutrho_pp
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!! Optionally returns cutoffs read from PP files into ecutwfc_pp, ecutrho_pp
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!
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!
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USE kinds, ONLY: DP
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USE kinds, ONLY: DP
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@ -232,7 +231,6 @@ SUBROUTINE readpp ( input_dft, printout, ecutwfc_pp, ecutrho_pp )
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END IF
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END IF
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ALLOCATE( rgrid( ntyp ), msh( ntyp ) )
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ALLOCATE( rgrid( ntyp ), msh( ntyp ) )
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!
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!
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nvb = 0
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DO nt = 1, ntyp
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DO nt = 1, ntyp
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!
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!
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CALL nullify_radial_grid( rgrid( nt ) )
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CALL nullify_radial_grid( rgrid( nt ) )
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@ -259,10 +257,6 @@ SUBROUTINE readpp ( input_dft, printout, ecutwfc_pp, ecutrho_pp )
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!
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!
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zv(nt) = upf(nt)%zp
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zv(nt) = upf(nt)%zp
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!
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!
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! ... count US species (obsolete?)
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!
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IF (upf(nt)%tvanp) nvb=nvb+1
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!
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! check for zero atomic wfc,
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! check for zero atomic wfc,
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! check that (occupied) atomic wfc are properly normalized
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! check that (occupied) atomic wfc are properly normalized
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!
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!
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@ -302,7 +296,7 @@ SUBROUTINE readpp ( input_dft, printout, ecutwfc_pp, ecutrho_pp )
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!
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!
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! more initializations
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! more initializations
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!
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!
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okvan = ( nvb > 0 )
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okvan = ANY ( upf(1:ntyp)%tvanp )
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nlcc_any = ANY ( upf(1:ntyp)%nlcc )
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nlcc_any = ANY ( upf(1:ntyp)%nlcc )
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!
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!
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! return cutoff read from PP file, if required
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! return cutoff read from PP file, if required
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@ -112,8 +112,6 @@ upf_auxtools.o : upf_kinds.o
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upf_const.o : upf_kinds.o
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upf_const.o : upf_kinds.o
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upf_error.o : upf_parallel_include.o
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upf_error.o : upf_parallel_include.o
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upf_invmat.o : upf_kinds.o
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upf_invmat.o : upf_kinds.o
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upf_ions.o : pseudo_types.o
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upf_ions.o : upf_params.o
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upf_ions.o : uspp.o
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upf_ions.o : uspp.o
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upf_spinorb.o : upf_kinds.o
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upf_spinorb.o : upf_kinds.o
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upf_spinorb.o : upf_params.o
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upf_spinorb.o : upf_params.o
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@ -25,10 +25,11 @@ MODULE uspp_param
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INTEGER :: &
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INTEGER :: &
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lmaxkb, &! max angular momentum
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lmaxkb, &! max angular momentum
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lmaxq ! max angular momentum + 1 for Q functions
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lmaxq ! max angular momentum + 1 for Q functions
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INTEGER :: &
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! INTEGER :: &
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nvb, &! number of species with Vanderbilt PPs (CPV)
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! nvb, &! number of species with Vanderbilt PPs (CPV)
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ish(npsx) ! for each specie the index of the first beta
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! ish(npsx) ! for each specie the index of the first beta
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! function: ish(1)=1, ish(i)=1+SUM(nh(1:i-1))
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! ! function: ish(1)=1, ish(i)=1+SUM(nh(1:i-1))
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! the two variables above are no longer used in CP
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END MODULE uspp_param
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END MODULE uspp_param
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!
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!
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