More module cleanup : pwcom no longer called in PW/

git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@519 c92efa57-630b-4861-b058-cf58834340f0

PW/init_us_1.f90

@@ -27,7 +27,18 @@ subroutine init_us_1
   !   h) It fills the interpolation table for the beta functions
   !
 #include "machine.h"
-  use pwcom
+  USE kinds, ONLY: DP
+  USE parameters, ONLY: lmaxx, ndm, nbrx, lqmax
+  USE constants, ONLY: fpi
+  USE atom, ONLY: r, rab, vnl, chi, msh
+  USE basis, ONLY: ntyp
+  USE brilz, ONLY: omega, tpiba
+  USE gvect, ONLY: g, gg
+  USE pseud, ONLY: lloc, lmax
+  USE us, ONLY: lqx, dion, betar, qfunc, qfcoef, rinner, nh, nbeta, &
+       kkbeta, nqf, nqlc, lll, tvanp, okvan, newpseudo, lmaxkb, mx, &
+       nlx, ap, lpx, lpl, nqxq, dq, qgm, nqx, tab, dvan, qq, nhtol, &
+       nhtom, qrad, indv
   implicit none
   !
   !     here a few local variables

PW/init_us_2.f90

@@ -14,7 +14,14 @@ subroutine init_us_2 (npw_, igk_, q_, vkb_)
   !   structure factor, for all atoms, in reciprocal space
   !
 #include "machine.h"
-  use pwcom
+  USE kinds, ONLY: DP
+  USE basis, ONLY: nat, tau, ntyp, ityp
+  USE brilz, ONLY: tpiba
+  USE constants, ONLY: tpi
+  USE gvect, ONLY: eigts1, eigts2, eigts3, ig1, ig2, ig3, g
+  USE wvfct, ONLY: npw, npwx, igk
+  USE us, ONLY: nhm, nkb, vkb, lmaxkb, dq, nh, nhtol, nhtom, tab, &
+       indv, nbeta
   implicit none
   !
   integer :: npw_, igk_ (npw_)

PW/init_vloc.f90

@@ -14,8 +14,12 @@ subroutine init_vloc
   !    potential vloc(ig,it) for each type of atom
   !
 #include"machine.h"
-
-  use pwcom
+  USE atom, ONLY: numeric, msh, mesh, r, rab, vnl
+  USE basis, ONLY: ntyp
+  USE brilz, ONLY: omega, tpiba2
+  USE vlocal, ONLY: vloc
+  USE gvect, ONLY: ngl, gl
+  USE pseud, ONLY: lloc, lmax, cc, nlc, nnl, alpc, alps, aps, zp
   implicit none
   integer :: nt
   ! counter on atomic types

PW/ions.f90

@@ -9,7 +9,8 @@
 subroutine ions
   !-----------------------------------------------------------------------
   !
-  use pwcom
+  USE control_flags, ONLY: conv_ions, restart, iswitch
+  USE force_mod, ONLY: lforce, lstres
   !
   implicit none
   !

PW/move_ions.f90

@@ -34,9 +34,8 @@ SUBROUTINE move_ions()
   !
   USE io_global,   ONLY : stdout
   USE io_files,    ONLY : tmp_dir
-  USE bfgs_module, ONLY : new_bfgs => bfgs, lin_bfgs
-  USE bfgs_module, ONLY : lbfgs_ndim
-  USE kinds,  ONLY : DP
+  USE bfgs_module, ONLY : lbfgs_ndim, new_bfgs => bfgs, lin_bfgs
+  USE kinds,       ONLY : DP
   USE brilz,       ONLY : alat, at, bg
   USE basis,       ONLY : nat, ityp, tau, atm
   USE gvect,       ONLY : nr1, nr2, nr3
@@ -215,7 +214,11 @@ SUBROUTINE new_force( dg, dg2 )
   !     where dg is the gradient of the constraint function
   !
   USE io_global,  ONLY : stdout
-  USE pwcom
+  USE kinds,      ONLY: DP
+  USE basis,      ONLY : nat
+  USE brilz,      ONLY : at, bg
+  USE force_mod,  ONLY : force
+  USE symme,      ONLY : s, nsym, irt
   !
   IMPLICIT NONE
   !

PW/new_ns.f90

@@ -16,9 +16,18 @@ subroutine new_ns
   ! f_{kv} <\fi^{at}_{I,m1}|\psi_{k,v,s}><\psi_{k,v,s}|\fi^{at}_{I,m2}>
   !
 #include "machine.h"
-  USE io_global,        ONLY : stdout
-  use pwcom
+  USE io_global, ONLY: stdout
+  USE kinds,     ONLY: DP
+  USE atom,      ONLY: lchi, nchi, oc
+  USE basis,     ONLY: nat, natomwfc, ityp
+  USE klist,     ONLY: nks
+  USE ldaU,      ONLY: ns, nsnew, Hubbard_lmax, Hubbard_l, Hubbard_U, &
+       Hubbard_alpha, swfcatom, eth, d1, d2, d3
+  USE lsda_mod,  ONLY: lsda, current_spin, nspin, isk
+  USE symme,     ONLY: nsym, irt
+  USE wvfct,     ONLY: nbnd, npw, npwx, igk, wg
   USE wavefunctions_module,    ONLY : evc
+  USE us,        ONLY: newpseudo
   use io_files
 #ifdef __PARA
   use para

PW/newd.f90

@@ -15,8 +15,15 @@ subroutine newd
   !   to compute the non-local term in the US scheme.
   !
 #include "machine.h"
-
-  use pwcom
+  USE kinds, ONLY: DP
+  USE basis, ONLY: nat, ntyp, ityp
+  USE brilz, ONLY: omega
+  USE gvect, ONLY: nr1, nr2, nr3, nrx1, nrx2, nrx3, g, gg, ngm, &
+       gstart, ig1, ig2, ig3, eigts1, eigts2, eigts3, nl
+  USE lsda_mod, ONLY: nspin
+  USE scf,   ONLY: vr, vltot
+  USE us,    ONLY: qgm, lqx, deeq, dvan, okvan, nh, tvanp
+  USE wvfct, ONLY: gamma_only
   USE wavefunctions_module,    ONLY : psic
   implicit none
   integer :: ig, nt, ih, jh, na, is

PW/ortho.f90

@@ -14,9 +14,12 @@ subroutine ortho
   ! after any move of atoms and only if the US problem is solved with
   ! overlap=.false.
   !
-  use pwcom
+  USE kinds, ONLY: DP
   USE io_files, ONLY: iunwfc, nwordwfc, iunigk
+  USE klist, ONLY: nks, xk
+  USE wvfct, ONLY: npw, npwx, nbnd, nbndx, igk
   USE wavefunctions_module,    ONLY : evc
+  USE us, ONLY: nkb, vkb
   use becmod
   implicit none
   integer :: ik

PW/orthoatwfc.f90

@@ -15,9 +15,15 @@ subroutine orthoatwfc
   ! in order to make lda+U calculations
   !
 #include "machine.h"
+  USE kinds, ONLY: DP
+  USE parameters, ONLY: nchix
   USE io_global,  ONLY : stdout
   USE io_files, ONLY: iunat, nwordatwfc, iunigk
-  use pwcom
+  USE basis, ONLY: nat, natomwfc
+  USE klist, ONLY: nks, xk
+  USE ldaU, ONLY: swfcatom
+  USE wvfct, ONLY: npwx, npw, igk
+  USE us, ONLY: nkb, vkb
   use becmod
 #ifdef __PARA
   use para

PW/print_clock_pw.f90

@@ -13,7 +13,8 @@ subroutine print_clock_pw
    ! it tries to construct the calling tree of the program.
 
    USE io_global,  ONLY : stdout
-   use pwcom
+   USE control_flags, ONLY: isolve, imix
+   USE force_mod, ONLY: lforce, lstres
    implicit none
 
    WRITE( stdout, * )

PW/punch.f90

@@ -6,7 +6,6 @@
 ! or http://www.gnu.org/copyleft/gpl.txt .
 !
 !
-
 #if defined __NEW_PUNCH
 
 !----------------------------------------------------------------------

PW/read_conf_from_file.f90

@@ -9,10 +9,13 @@
 subroutine read_config_from_file
   !-----------------------------------------------------------------------
 
-  USE io_global,      ONLY : stdout
-  use pwcom
+  USE io_global,      ONLY: stdout
+  USE kinds,          ONLY: DP
+  USE basis,          ONLY: nat, ityp, tau, startingconfig
+  USE brilz,          ONLY: at, bg, ibrav, alat, omega
+  USE cellmd,         ONLY: at_old, omega_old, lmovecell
   use io_files,       only: prefix, iunres
-  use restart_module, only : readfile_config
+  use restart_module, only: readfile_config
 
   implicit none
 
@@ -71,7 +74,10 @@ subroutine read_config_from_file_old
   !-----------------------------------------------------------------------
 
   USE io_global,  ONLY : stdout
-  use pwcom
+  USE kinds,      ONLY: DP
+  USE basis,      ONLY: nat, ityp, tau, startingconfig
+  USE brilz,      ONLY: at, bg, ibrav, alat, omega
+  USE cellmd,     ONLY: at_old, omega_old, lmovecell
   use io_files,   only : prefix
 
   implicit none

PW/read_file.f90

@@ -6,7 +6,6 @@
 ! or http://www.gnu.org/copyleft/gpl.txt .
 !
 !
-
 #if defined __NEW_PUNCH
 
 !-----------------------------------------------------------------------
@@ -18,13 +17,22 @@ subroutine read_file
   !
   !
 #include "machine.h"
-  use pwcom, only: tau, force, ityp, iunpun, nat, nbnd, nkstot, irt, &
-    tetra, ntetra, lsda, nspin, current_spin, cell_factor, lmovecell, nks, &
-    xk, ngms, gg, nls, ecutwfc, tpiba2, nrx1s, nr1s, nr2s, nr3s, nbndx, &
-    natomwfc, et, wg, rho, vr, ntyp, ityp, ngm, g, bg, nr1, nr2, nr3, &
-    strf, eigts1, eigts2, eigts3, isk, wk, forcefield, tefield
-  USE kinds, only: dp
-  use io_files, only: tmp_dir, prefix
+  USE kinds, ONLY: dp
+  USE basis, ONLY: nat, ntyp, tau, ityp, natomwfc
+  USE brilz, ONLY: tpiba2, bg
+  USE force_mod, ONLY: force
+  USE klist, ONLY: nkstot, nks, xk, wk
+  USE lsda_mod, ONLY: lsda, nspin, current_spin, isk
+  USE wvfct, ONLY: nbnd, nbndx, et, wg
+  USE symme, ONLY: irt 
+  USE ktetra, ONLY: tetra, ntetra 
+  USE extfield, ONLY:  forcefield, tefield
+  USE cellmd, ONLY: cell_factor, lmovecell
+  USE gvect, ONLY: gg, ecutwfc, ngm, g, nr1, nr2, nr3, eigts1, eigts2, eigts3
+  USE gsmooth, ONLY: ngms, nls, nrx1s, nr1s, nr2s, nr3s
+  USE scf, ONLY: rho, vr
+  USE vlocal, ONLY: strf
+  use io_files, only: tmp_dir, prefix, iunpun
   use restart_module, only: readfile_new
 #ifdef __PARA
   use para
@@ -165,8 +173,22 @@ subroutine read_file
   !
   !
 #include "machine.h"
-  use pwcom
-  use io_files
+  USE kinds, ONLY: dp
+  USE basis, ONLY: nat, ntyp, tau, ityp, natomwfc
+  USE brilz, ONLY: tpiba2, bg
+  USE force_mod, ONLY: lforce, force
+  USE klist, ONLY: nkstot, nks, xk, wk
+  USE lsda_mod, ONLY: lsda, nspin, current_spin, isk
+  USE wvfct, ONLY: nbnd, nbndx, et, wg
+  USE symme, ONLY: irt 
+  USE ktetra, ONLY: ltetra, tetra, ntetra
+  USE extfield, ONLY:  forcefield, tefield
+  USE cellmd, ONLY: cell_factor, lmovecell
+  USE gvect, ONLY: gg, ecutwfc, ngm, g, nr1, nr2, nr3, eigts1, eigts2, eigts3
+  USE gsmooth, ONLY: ngms, nls, nrx1s, nr1s, nr2s, nr3s
+  USE scf, ONLY: rho, vr
+  USE vlocal, ONLY: strf
+  use io_files, only: tmp_dir, prefix, iunpun
 #ifdef __PARA
   use para
 #endif

PW/restart.f90

@@ -25,22 +25,36 @@ subroutine writefile_new( what, ndw, et_g, wg_g, kunit )
   !     programs.
   !
   !
-  use pwcom, only: DP, ngk, dual, ecutwfc, nat, istep, iswitch, nr1, nr2, nr3, &
-   nr1s, nr2s, nr3s, ngm, ngm_g, nks, nkstot, nspin, nbnd, nelec, ntyp, alat, &
-   k1, k2, k3, nk1, nk2, nk3, degauss, ngauss, lgauss, tetra, ntetra, ltetra, natomwfc, &
-   gcutm, gcutms, doublegrid, modenum, lstres, lforce, title, crystal, at, ibrav, &
-   celldm, atm, force, ityp, amass, npwx, nbndx, nrx1, nrx2, nrx3, nrx1s, nrx2s, &
-   nrx3s, nrxxs, nrxx, symm_type, sname, s, irt, ftau, nsym, invsym, noinv, ef, g, &
-   tpiba2, igk, g2kin, tau, zmesh, xmin, dx, r, rab, vnl, chi, oc, rho_at, &
-   rho_atc, mesh, msh, nchi, lchi, numeric, cc, alpc, zp, aps, alps, zv, nlc, &
-   nnl, lmax, lloc, bhstype, dion, betar, qqq, qfunc, qfcoef, rinner, nh, nbeta, kkbeta, &
-   nqf, nqlc, ifqopt, lll, iver, tvanp, okvan, newpseudo, a_nlcc, b_nlcc, alpha_nlcc, &
-   nlcc, psd, lsda, bg, xk, wk, isk, igk_l2g, gamma_only, &
-   tfixed_occ, tefield, dipfield, edir, emaxpos, eopreg, eamp
+  USE kinds, ONLY: DP
+  USE basis, ONLY: nat, ntyp, ityp, tau, natomwfc, atm
+  USE brilz, ONLY: at, bg, ibrav, celldm, alat, symm_type
+  USE klist, ONLY: xk, wk, degauss, ngauss, lgauss, nelec, &
+       ngk, nks, nkstot
+  USE ktetra,ONLY: tetra, ntetra, ltetra, k1, k2, k3, nk1, nk2, nk3
+  USE lsda_mod, ONLY: isk, nspin, lsda
+  USE force_mod, ONLY: lforce, lstres, force
+  USE gvect, ONLY: dual, ecutwfc, nrx1, nrx2, nrx3, nr1, nr2, nr3, &
+       nrxx, ngm, ngm_g, gcutm
+  USE gsmooth, ONLY: nr1s, nr2s, nr3s, nrx1s, nrx2s, nrx3s, nrxxs, &
+       gcutms, doublegrid
+  USE wvfct, ONLY:  npwx, nbndx, nbnd, igk, g2kin, igk_l2g, gamma_only
+  USE char, ONLY: title, crystal, psd, sname
+  USE dynam, ONLY: amass
+  USE symme, ONLY: s, irt, ftau, nsym, invsym
+  USE ener, ONLY: ef
+  USE atom, ONLY: zmesh, xmin, dx, r, rab, vnl, chi, oc, rho_at, &
+       rho_atc, mesh, msh, nchi, lchi, numeric
+  USE pseud, ONLY: cc, alpc, zp, aps, alps, zv, nlc, nnl, lmax, lloc,&
+       bhstype
+  USE us, ONLY: dion, betar, qqq, qfunc, qfcoef, rinner, nh, nbeta, &
+       kkbeta, nqf, nqlc, ifqopt, lll, iver, tvanp, okvan, newpseudo
+  USE nl_c_c, ONLY: a_nlcc, b_nlcc, alpha_nlcc, nlcc
+  USE extfield, ONLY:  tefield, dipfield, edir, emaxpos, eopreg, eamp
   USE wavefunctions_module,    ONLY : evc
-  use control_flags, only: twfcollect
-  use io_files, only: prefix, tmp_dir, pseudo_dir, psfile
-  USE io_files,  ONLY : iunwfc, nwordwfc
+  USE fixed_occ, ONLY: tfixed_occ 
+  use control_flags, only: twfcollect, noinv, istep, iswitch, modenum
+  use io_files, only: prefix, tmp_dir, pseudo_dir, psfile, &
+       iunwfc, nwordwfc
   use funct, only: iexch, icorr, igcx, igcc
   use io_global, only: ionode
   use mp, only: mp_sum, mp_max, mp_end
@@ -479,27 +493,40 @@ subroutine readfile_new( what, ndr, et_g, wg_g, kunit, nsizwfc, iunitwfc, ierr )
   !     programs.
   !
   !
-  USE parameters, only: npk, nchix, ndm
+  USE parameters, only: npk, nchix, ndm, nbrx, lqmax, nqfm
+  USE constants, ONLY: pi
   USE io_files,  ONLY : iunwfc, nwordwfc, prefix, tmp_dir
-  use funct, only: iexch, icorr, igcx, igcc
-  use pwcom, only: DP, ngk, dual, ecutwfc, nat, istep, iswitch, nr1, nr2, nr3, &
-   nr1s, nr2s, nr3s, ngm, ngm_g, nks, nkstot, nspin, nbnd, nelec, ntyp, alat, &
-   k1, k2, k3, nk1, nk2, nk3, degauss, ngauss, lgauss, tetra, ntetra, ltetra, natomwfc, &
-   gcutm, gcutms, doublegrid, modenum, lstres, lforce, title, crystal, at, ibrav, &
-   celldm, atm, force, ityp, amass, npwx, nbndx, nrx1, nrx2, nrx3, nrx1s, nrx2s, &
-   nrx3s, nrxxs, nrxx, symm_type, sname, s, irt, ftau, nsym, invsym, noinv, ef, g, &
-   tpiba2, igk, g2kin, tau, zmesh, xmin, dx, r, rab, vnl, chi, oc, rho_at, &
-   rho_atc, mesh, msh, nchi, lchi, numeric, cc, alpc, zp, aps, alps, zv, nlc, &
-   nnl, lmax, lloc, bhstype, dion, betar, qqq, qfunc, qfcoef, rinner, nh, nbeta, kkbeta, &
-   nqf, nqlc, ifqopt, lll, iver, tvanp, okvan, newpseudo, a_nlcc, b_nlcc, alpha_nlcc, &
-   nlcc, psd, lsda, bg, xk, wk, isk, tpiba, pi, omega, igk_l2g, &
-   ig_l2g, nbrx, lqmax, nqfm, gamma_only, &
-   tfixed_occ, tefield, dipfield, edir, emaxpos, eopreg, eamp
-
+  USE kinds, ONLY: DP
+  USE basis, ONLY: nat, ntyp, ityp, tau, natomwfc, atm
+  USE brilz, ONLY: at, bg, ibrav, celldm, alat, tpiba, tpiba2, omega, &
+       symm_type
+  USE klist, ONLY: xk, wk, degauss, ngauss, lgauss, nelec, &
+       ngk, nks, nkstot
+  USE ktetra,ONLY: tetra, ntetra, ltetra, k1, k2, k3, nk1, nk2, nk3
+  USE lsda_mod, ONLY: isk, nspin, lsda
+  USE force_mod, ONLY: lforce, lstres, force
+  USE gvect, ONLY: dual, ecutwfc, nrx1, nrx2, nrx3, nr1, nr2, nr3, &
+       nrxx, ngm, ngm_g, gcutm, g, ig_l2g
+  USE gsmooth, ONLY: nr1s, nr2s, nr3s, nrx1s, nrx2s, nrx3s, nrxxs, &
+       gcutms, doublegrid
+  USE wvfct, ONLY:  npwx, nbndx, nbnd, igk, g2kin, igk_l2g, gamma_only
+  USE char, ONLY: title, crystal, psd, sname
+  USE dynam, ONLY: amass
+  USE symme, ONLY: s, irt, ftau, nsym, invsym
+  USE ener, ONLY: ef
+  USE atom, ONLY: zmesh, xmin, dx, r, rab, vnl, chi, oc, rho_at, &
+       rho_atc, mesh, msh, nchi, lchi, numeric
+  USE pseud, ONLY: cc, alpc, zp, aps, alps, zv, nlc, nnl, lmax, lloc,&
+       bhstype
+  USE us, ONLY: dion, betar, qqq, qfunc, qfcoef, rinner, nh, nbeta, &
+       kkbeta, nqf, nqlc, ifqopt, lll, iver, tvanp, okvan, newpseudo
+  USE nl_c_c, ONLY: a_nlcc, b_nlcc, alpha_nlcc, nlcc
+  USE extfield, ONLY:  tefield, dipfield, edir, emaxpos, eopreg, eamp
   USE wavefunctions_module,    ONLY : evc
+  USE fixed_occ, ONLY: tfixed_occ 
+  use control_flags, only: twfcollect, noinv, istep, iswitch, modenum
+  use funct, only: iexch, icorr, igcx, igcc
   USE pseudo_types, ONLY: pseudo_upf
-  use control_flags, only: twfcollect
-
   use mp, only: mp_sum, mp_bcast, mp_max, mp_end
   use mp_global, only: mpime, nproc, root, me_pool, my_pool_id, &
         nproc_pool, intra_pool_comm, root_pool