mirror of https://gitlab.com/QEF/q-e.git
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
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@ -27,7 +27,18 @@ subroutine init_us_1
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! h) It fills the interpolation table for the beta functions
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!
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#include "machine.h"
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use pwcom
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USE kinds, ONLY: DP
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USE parameters, ONLY: lmaxx, ndm, nbrx, lqmax
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USE constants, ONLY: fpi
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USE atom, ONLY: r, rab, vnl, chi, msh
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USE basis, ONLY: ntyp
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USE brilz, ONLY: omega, tpiba
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USE gvect, ONLY: g, gg
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USE pseud, ONLY: lloc, lmax
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USE us, ONLY: lqx, dion, betar, qfunc, qfcoef, rinner, nh, nbeta, &
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kkbeta, nqf, nqlc, lll, tvanp, okvan, newpseudo, lmaxkb, mx, &
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nlx, ap, lpx, lpl, nqxq, dq, qgm, nqx, tab, dvan, qq, nhtol, &
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nhtom, qrad, indv
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implicit none
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!
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! here a few local variables
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@ -14,7 +14,14 @@ subroutine init_us_2 (npw_, igk_, q_, vkb_)
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! structure factor, for all atoms, in reciprocal space
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!
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#include "machine.h"
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use pwcom
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USE kinds, ONLY: DP
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USE basis, ONLY: nat, tau, ntyp, ityp
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USE brilz, ONLY: tpiba
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USE constants, ONLY: tpi
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USE gvect, ONLY: eigts1, eigts2, eigts3, ig1, ig2, ig3, g
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USE wvfct, ONLY: npw, npwx, igk
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USE us, ONLY: nhm, nkb, vkb, lmaxkb, dq, nh, nhtol, nhtom, tab, &
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indv, nbeta
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implicit none
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!
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integer :: npw_, igk_ (npw_)
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@ -14,8 +14,12 @@ subroutine init_vloc
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! potential vloc(ig,it) for each type of atom
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!
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#include"machine.h"
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use pwcom
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USE atom, ONLY: numeric, msh, mesh, r, rab, vnl
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USE basis, ONLY: ntyp
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USE brilz, ONLY: omega, tpiba2
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USE vlocal, ONLY: vloc
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USE gvect, ONLY: ngl, gl
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USE pseud, ONLY: lloc, lmax, cc, nlc, nnl, alpc, alps, aps, zp
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implicit none
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integer :: nt
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! counter on atomic types
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@ -9,7 +9,8 @@
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subroutine ions
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!-----------------------------------------------------------------------
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!
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use pwcom
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USE control_flags, ONLY: conv_ions, restart, iswitch
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USE force_mod, ONLY: lforce, lstres
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!
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implicit none
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!
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@ -34,9 +34,8 @@ SUBROUTINE move_ions()
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!
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USE io_global, ONLY : stdout
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USE io_files, ONLY : tmp_dir
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USE bfgs_module, ONLY : new_bfgs => bfgs, lin_bfgs
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USE bfgs_module, ONLY : lbfgs_ndim
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USE kinds, ONLY : DP
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USE bfgs_module, ONLY : lbfgs_ndim, new_bfgs => bfgs, lin_bfgs
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USE kinds, ONLY : DP
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USE brilz, ONLY : alat, at, bg
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USE basis, ONLY : nat, ityp, tau, atm
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USE gvect, ONLY : nr1, nr2, nr3
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@ -215,7 +214,11 @@ SUBROUTINE new_force( dg, dg2 )
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! where dg is the gradient of the constraint function
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!
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USE io_global, ONLY : stdout
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USE pwcom
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USE kinds, ONLY: DP
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USE basis, ONLY : nat
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USE brilz, ONLY : at, bg
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USE force_mod, ONLY : force
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USE symme, ONLY : s, nsym, irt
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!
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IMPLICIT NONE
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!
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@ -16,9 +16,18 @@ subroutine new_ns
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! f_{kv} <\fi^{at}_{I,m1}|\psi_{k,v,s}><\psi_{k,v,s}|\fi^{at}_{I,m2}>
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!
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#include "machine.h"
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USE io_global, ONLY : stdout
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use pwcom
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USE io_global, ONLY: stdout
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USE kinds, ONLY: DP
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USE atom, ONLY: lchi, nchi, oc
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USE basis, ONLY: nat, natomwfc, ityp
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USE klist, ONLY: nks
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USE ldaU, ONLY: ns, nsnew, Hubbard_lmax, Hubbard_l, Hubbard_U, &
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Hubbard_alpha, swfcatom, eth, d1, d2, d3
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USE lsda_mod, ONLY: lsda, current_spin, nspin, isk
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USE symme, ONLY: nsym, irt
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USE wvfct, ONLY: nbnd, npw, npwx, igk, wg
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USE wavefunctions_module, ONLY : evc
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USE us, ONLY: newpseudo
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use io_files
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#ifdef __PARA
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use para
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11
PW/newd.f90
11
PW/newd.f90
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@ -15,8 +15,15 @@ subroutine newd
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! to compute the non-local term in the US scheme.
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!
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#include "machine.h"
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use pwcom
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USE kinds, ONLY: DP
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USE basis, ONLY: nat, ntyp, ityp
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USE brilz, ONLY: omega
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USE gvect, ONLY: nr1, nr2, nr3, nrx1, nrx2, nrx3, g, gg, ngm, &
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gstart, ig1, ig2, ig3, eigts1, eigts2, eigts3, nl
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USE lsda_mod, ONLY: nspin
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USE scf, ONLY: vr, vltot
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USE us, ONLY: qgm, lqx, deeq, dvan, okvan, nh, tvanp
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USE wvfct, ONLY: gamma_only
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USE wavefunctions_module, ONLY : psic
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implicit none
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integer :: ig, nt, ih, jh, na, is
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@ -14,9 +14,12 @@ subroutine ortho
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! after any move of atoms and only if the US problem is solved with
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! overlap=.false.
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!
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use pwcom
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USE kinds, ONLY: DP
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USE io_files, ONLY: iunwfc, nwordwfc, iunigk
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USE klist, ONLY: nks, xk
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USE wvfct, ONLY: npw, npwx, nbnd, nbndx, igk
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USE wavefunctions_module, ONLY : evc
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USE us, ONLY: nkb, vkb
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use becmod
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implicit none
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integer :: ik
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@ -15,9 +15,15 @@ subroutine orthoatwfc
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! in order to make lda+U calculations
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!
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#include "machine.h"
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USE kinds, ONLY: DP
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USE parameters, ONLY: nchix
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USE io_global, ONLY : stdout
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USE io_files, ONLY: iunat, nwordatwfc, iunigk
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use pwcom
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USE basis, ONLY: nat, natomwfc
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USE klist, ONLY: nks, xk
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USE ldaU, ONLY: swfcatom
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USE wvfct, ONLY: npwx, npw, igk
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USE us, ONLY: nkb, vkb
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use becmod
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#ifdef __PARA
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use para
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@ -13,7 +13,8 @@ subroutine print_clock_pw
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! it tries to construct the calling tree of the program.
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USE io_global, ONLY : stdout
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use pwcom
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USE control_flags, ONLY: isolve, imix
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USE force_mod, ONLY: lforce, lstres
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implicit none
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WRITE( stdout, * )
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@ -6,7 +6,6 @@
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! or http://www.gnu.org/copyleft/gpl.txt .
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!
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!
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#if defined __NEW_PUNCH
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!----------------------------------------------------------------------
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@ -9,10 +9,13 @@
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subroutine read_config_from_file
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!-----------------------------------------------------------------------
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USE io_global, ONLY : stdout
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use pwcom
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USE io_global, ONLY: stdout
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USE kinds, ONLY: DP
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USE basis, ONLY: nat, ityp, tau, startingconfig
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USE brilz, ONLY: at, bg, ibrav, alat, omega
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USE cellmd, ONLY: at_old, omega_old, lmovecell
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use io_files, only: prefix, iunres
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use restart_module, only : readfile_config
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use restart_module, only: readfile_config
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implicit none
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@ -71,7 +74,10 @@ subroutine read_config_from_file_old
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!-----------------------------------------------------------------------
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USE io_global, ONLY : stdout
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use pwcom
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USE kinds, ONLY: DP
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USE basis, ONLY: nat, ityp, tau, startingconfig
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USE brilz, ONLY: at, bg, ibrav, alat, omega
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USE cellmd, ONLY: at_old, omega_old, lmovecell
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use io_files, only : prefix
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implicit none
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@ -6,7 +6,6 @@
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! or http://www.gnu.org/copyleft/gpl.txt .
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!
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!
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#if defined __NEW_PUNCH
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!-----------------------------------------------------------------------
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@ -18,13 +17,22 @@ subroutine read_file
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!
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!
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#include "machine.h"
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use pwcom, only: tau, force, ityp, iunpun, nat, nbnd, nkstot, irt, &
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tetra, ntetra, lsda, nspin, current_spin, cell_factor, lmovecell, nks, &
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xk, ngms, gg, nls, ecutwfc, tpiba2, nrx1s, nr1s, nr2s, nr3s, nbndx, &
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natomwfc, et, wg, rho, vr, ntyp, ityp, ngm, g, bg, nr1, nr2, nr3, &
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strf, eigts1, eigts2, eigts3, isk, wk, forcefield, tefield
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USE kinds, only: dp
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use io_files, only: tmp_dir, prefix
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USE kinds, ONLY: dp
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USE basis, ONLY: nat, ntyp, tau, ityp, natomwfc
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USE brilz, ONLY: tpiba2, bg
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USE force_mod, ONLY: force
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USE klist, ONLY: nkstot, nks, xk, wk
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USE lsda_mod, ONLY: lsda, nspin, current_spin, isk
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USE wvfct, ONLY: nbnd, nbndx, et, wg
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USE symme, ONLY: irt
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USE ktetra, ONLY: tetra, ntetra
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USE extfield, ONLY: forcefield, tefield
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USE cellmd, ONLY: cell_factor, lmovecell
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USE gvect, ONLY: gg, ecutwfc, ngm, g, nr1, nr2, nr3, eigts1, eigts2, eigts3
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USE gsmooth, ONLY: ngms, nls, nrx1s, nr1s, nr2s, nr3s
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USE scf, ONLY: rho, vr
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USE vlocal, ONLY: strf
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use io_files, only: tmp_dir, prefix, iunpun
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use restart_module, only: readfile_new
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#ifdef __PARA
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use para
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@ -165,8 +173,22 @@ subroutine read_file
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!
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!
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#include "machine.h"
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use pwcom
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use io_files
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USE kinds, ONLY: dp
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USE basis, ONLY: nat, ntyp, tau, ityp, natomwfc
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USE brilz, ONLY: tpiba2, bg
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USE force_mod, ONLY: lforce, force
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USE klist, ONLY: nkstot, nks, xk, wk
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USE lsda_mod, ONLY: lsda, nspin, current_spin, isk
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USE wvfct, ONLY: nbnd, nbndx, et, wg
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USE symme, ONLY: irt
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USE ktetra, ONLY: ltetra, tetra, ntetra
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USE extfield, ONLY: forcefield, tefield
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USE cellmd, ONLY: cell_factor, lmovecell
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USE gvect, ONLY: gg, ecutwfc, ngm, g, nr1, nr2, nr3, eigts1, eigts2, eigts3
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USE gsmooth, ONLY: ngms, nls, nrx1s, nr1s, nr2s, nr3s
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USE scf, ONLY: rho, vr
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USE vlocal, ONLY: strf
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use io_files, only: tmp_dir, prefix, iunpun
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#ifdef __PARA
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use para
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#endif
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@ -25,22 +25,36 @@ subroutine writefile_new( what, ndw, et_g, wg_g, kunit )
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! programs.
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!
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!
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use pwcom, only: DP, ngk, dual, ecutwfc, nat, istep, iswitch, nr1, nr2, nr3, &
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nr1s, nr2s, nr3s, ngm, ngm_g, nks, nkstot, nspin, nbnd, nelec, ntyp, alat, &
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k1, k2, k3, nk1, nk2, nk3, degauss, ngauss, lgauss, tetra, ntetra, ltetra, natomwfc, &
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gcutm, gcutms, doublegrid, modenum, lstres, lforce, title, crystal, at, ibrav, &
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celldm, atm, force, ityp, amass, npwx, nbndx, nrx1, nrx2, nrx3, nrx1s, nrx2s, &
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nrx3s, nrxxs, nrxx, symm_type, sname, s, irt, ftau, nsym, invsym, noinv, ef, g, &
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tpiba2, igk, g2kin, tau, zmesh, xmin, dx, r, rab, vnl, chi, oc, rho_at, &
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rho_atc, mesh, msh, nchi, lchi, numeric, cc, alpc, zp, aps, alps, zv, nlc, &
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nnl, lmax, lloc, bhstype, dion, betar, qqq, qfunc, qfcoef, rinner, nh, nbeta, kkbeta, &
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nqf, nqlc, ifqopt, lll, iver, tvanp, okvan, newpseudo, a_nlcc, b_nlcc, alpha_nlcc, &
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nlcc, psd, lsda, bg, xk, wk, isk, igk_l2g, gamma_only, &
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tfixed_occ, tefield, dipfield, edir, emaxpos, eopreg, eamp
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USE kinds, ONLY: DP
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USE basis, ONLY: nat, ntyp, ityp, tau, natomwfc, atm
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USE brilz, ONLY: at, bg, ibrav, celldm, alat, symm_type
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USE klist, ONLY: xk, wk, degauss, ngauss, lgauss, nelec, &
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ngk, nks, nkstot
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USE ktetra,ONLY: tetra, ntetra, ltetra, k1, k2, k3, nk1, nk2, nk3
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USE lsda_mod, ONLY: isk, nspin, lsda
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USE force_mod, ONLY: lforce, lstres, force
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USE gvect, ONLY: dual, ecutwfc, nrx1, nrx2, nrx3, nr1, nr2, nr3, &
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nrxx, ngm, ngm_g, gcutm
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USE gsmooth, ONLY: nr1s, nr2s, nr3s, nrx1s, nrx2s, nrx3s, nrxxs, &
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gcutms, doublegrid
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USE wvfct, ONLY: npwx, nbndx, nbnd, igk, g2kin, igk_l2g, gamma_only
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USE char, ONLY: title, crystal, psd, sname
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USE dynam, ONLY: amass
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USE symme, ONLY: s, irt, ftau, nsym, invsym
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USE ener, ONLY: ef
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USE atom, ONLY: zmesh, xmin, dx, r, rab, vnl, chi, oc, rho_at, &
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rho_atc, mesh, msh, nchi, lchi, numeric
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USE pseud, ONLY: cc, alpc, zp, aps, alps, zv, nlc, nnl, lmax, lloc,&
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bhstype
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USE us, ONLY: dion, betar, qqq, qfunc, qfcoef, rinner, nh, nbeta, &
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kkbeta, nqf, nqlc, ifqopt, lll, iver, tvanp, okvan, newpseudo
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USE nl_c_c, ONLY: a_nlcc, b_nlcc, alpha_nlcc, nlcc
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USE extfield, ONLY: tefield, dipfield, edir, emaxpos, eopreg, eamp
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USE wavefunctions_module, ONLY : evc
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use control_flags, only: twfcollect
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use io_files, only: prefix, tmp_dir, pseudo_dir, psfile
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USE io_files, ONLY : iunwfc, nwordwfc
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USE fixed_occ, ONLY: tfixed_occ
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use control_flags, only: twfcollect, noinv, istep, iswitch, modenum
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use io_files, only: prefix, tmp_dir, pseudo_dir, psfile, &
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iunwfc, nwordwfc
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use funct, only: iexch, icorr, igcx, igcc
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use io_global, only: ionode
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use mp, only: mp_sum, mp_max, mp_end
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@ -479,27 +493,40 @@ subroutine readfile_new( what, ndr, et_g, wg_g, kunit, nsizwfc, iunitwfc, ierr )
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! programs.
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!
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!
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USE parameters, only: npk, nchix, ndm
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USE parameters, only: npk, nchix, ndm, nbrx, lqmax, nqfm
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USE constants, ONLY: pi
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USE io_files, ONLY : iunwfc, nwordwfc, prefix, tmp_dir
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use funct, only: iexch, icorr, igcx, igcc
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use pwcom, only: DP, ngk, dual, ecutwfc, nat, istep, iswitch, nr1, nr2, nr3, &
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nr1s, nr2s, nr3s, ngm, ngm_g, nks, nkstot, nspin, nbnd, nelec, ntyp, alat, &
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k1, k2, k3, nk1, nk2, nk3, degauss, ngauss, lgauss, tetra, ntetra, ltetra, natomwfc, &
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gcutm, gcutms, doublegrid, modenum, lstres, lforce, title, crystal, at, ibrav, &
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celldm, atm, force, ityp, amass, npwx, nbndx, nrx1, nrx2, nrx3, nrx1s, nrx2s, &
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nrx3s, nrxxs, nrxx, symm_type, sname, s, irt, ftau, nsym, invsym, noinv, ef, g, &
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tpiba2, igk, g2kin, tau, zmesh, xmin, dx, r, rab, vnl, chi, oc, rho_at, &
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rho_atc, mesh, msh, nchi, lchi, numeric, cc, alpc, zp, aps, alps, zv, nlc, &
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nnl, lmax, lloc, bhstype, dion, betar, qqq, qfunc, qfcoef, rinner, nh, nbeta, kkbeta, &
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nqf, nqlc, ifqopt, lll, iver, tvanp, okvan, newpseudo, a_nlcc, b_nlcc, alpha_nlcc, &
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nlcc, psd, lsda, bg, xk, wk, isk, tpiba, pi, omega, igk_l2g, &
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ig_l2g, nbrx, lqmax, nqfm, gamma_only, &
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tfixed_occ, tefield, dipfield, edir, emaxpos, eopreg, eamp
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USE kinds, ONLY: DP
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USE basis, ONLY: nat, ntyp, ityp, tau, natomwfc, atm
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USE brilz, ONLY: at, bg, ibrav, celldm, alat, tpiba, tpiba2, omega, &
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symm_type
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USE klist, ONLY: xk, wk, degauss, ngauss, lgauss, nelec, &
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ngk, nks, nkstot
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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
|
||||
|
|
Loading…
Reference in New Issue