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More pwcom splitting into modules 

git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5211 c92efa57-630b-4861-b058-cf58834340f0
This commit is contained in:
giannozz 2008-09-24 11:50:31 +00:00
parent 6defd54dcf
commit 1404b5f8cd
32 changed files with 272 additions and 163 deletions
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19
PH/compute_drhous.f90
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@ -1,5 +1,5 @@
!
! Copyright (C) 2001 PWSCF group
! Copyright (C) 2001-2008 Quantum-ESPRESSO group
! This file is distributed under the terms of the
! GNU General Public License. See the file `License'
! in the root directory of the present distribution,
@ -15,14 +15,17 @@ subroutine compute_drhous (drhous, dbecsum, wgg, becq, alpq)
! which is due to the orthogonalization constraint on wavefunctions
!
!
!
USE ions_base, ONLY : nat
use pwcom
USE kinds, ONLY : DP
USE ions_base, ONLY : nat
USE wavefunctions_module, ONLY: evc
USE io_files, ONLY: iunigk
USE kinds, only : DP
USE uspp, ONLY: okvan, nkb, vkb
USE uspp_param, ONLY: nhm
USE io_files, ONLY : iunigk
USE uspp, ONLY : okvan, nkb, vkb
USE uspp_param, ONLY : nhm
USE lsda_mod, ONLY : lsda, nspin, current_spin, isk
USE klist, ONLY : xk, wk
USE gvect, ONLY : nrxx
USE gsmooth, ONLY : nrxxs, nr1s,nr2s,nr3s, nrx1s,nrx2s,nrx3s, nls
USE wvfct, ONLY : npw, nbnd, igk
use phcom
implicit none
!

16
PH/compute_drhous_nc.f90
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@ -1,5 +1,5 @@
!
! Copyright (C) 2001 PWSCF group
! Copyright (C) 2001-2008 Quantum-ESPRESSO group
! This file is distributed under the terms of the
! GNU General Public License. See the file `License'
! in the root directory of the present distribution,
@ -16,13 +16,17 @@ subroutine compute_drhous_nc (drhous, dbecsum, wgg, becq, alpq)
!
!
!
USE ions_base, ONLY : nat
use pwcom
USE kinds, ONLY : DP
USE ions_base, ONLY : nat
USE lsda_mod, ONLY : lsda, nspin, current_spin, isk
USE klist, ONLY : xk, wk
USE gvect, ONLY : nrxx
USE gsmooth, ONLY : nrxxs, nr1s,nr2s,nr3s, nrx1s,nrx2s,nrx3s, nls
USE wvfct, ONLY : npw, npwx, nbnd, igk
USE noncollin_module, ONLY : noncolin, npol
USE wavefunctions_module, ONLY: evc
USE io_files, ONLY: iunigk
USE kinds, only : DP
USE uspp, ONLY: okvan, nkb, vkb
USE io_files, ONLY: iunigk
USE uspp, ONLY: okvan, nkb, vkb
USE uspp_param, ONLY: nhm
use phcom
implicit none

8
PH/compute_dvloc.f90
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@ -1,5 +1,5 @@
!
! Copyright (C) 2001 PWSCF group
! Copyright (C) 2001-2008 Quantum-ESPRESSO group
! This file is distributed under the terms of the
! GNU General Public License. See the file `License'
! in the root directory of the present distribution,
@ -17,9 +17,11 @@ subroutine compute_dvloc (mode, dvlocin)
!
#include "f_defs.h"
!
USE kinds, ONLY : DP
USE gvect, ONLY : eigts1, eigts2, eigts3, ig1,ig2,ig3, g
USE gsmooth, ONLY : nrxxs, ngms, nr1s,nr2s,nr3s, nrx1s,nrx2s,nrx3s, nls
USE cell_base, ONLY : tpiba
USE ions_base, ONLY : nat, ityp
use pwcom
USE kinds, only : DP
use phcom
implicit none
!

13
PH/compute_nldyn.f90
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@ -1,5 +1,5 @@
!
! Copyright (C) 2001 PWSCF group
! Copyright (C) 2001-2008 Quantum-ESPRESSO group
! This file is distributed under the terms of the
! GNU General Public License. See the file `License'
! in the root directory of the present distribution,
@ -17,12 +17,15 @@ subroutine compute_nldyn (wdyn, wgg, becq, alpq)
!
#include "f_defs.h"
!
USE kinds, ONLY : DP
USE klist, ONLY : wk
USE lsda_mod, ONLY : lsda, current_spin, isk
USE ions_base, ONLY : nat, ityp, ntyp => nsp
use pwcom
USE noncollin_module, ONLY : noncolin, npol
USE kinds, only : DP
USE uspp, ONLY: nkb, qq, qq_so, deeq, deeq_nc
USE uspp_param, ONLY: nh
USE uspp, ONLY : nkb, qq, qq_so, deeq, deeq_nc
USE uspp_param,ONLY : nh
USE spin_orb, ONLY : lspinorb
USE wvfct, ONLY : nbnd, et
use phcom
USE mp_global, ONLY: intra_pool_comm
USE mp, ONLY: mp_sum

8
PH/compute_weight.f90
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@ -1,5 +1,5 @@
!
! Copyright (C) 2001-2003 PWSCF group
! Copyright (C) 2001-2008 Quantum-ESPRESSO group
! This file is distributed under the terms of the
! GNU General Public License. See the file `License'
! in the root directory of the present distribution,
@ -14,8 +14,10 @@ subroutine compute_weight (wgg)
! weight to give to the v,v' terms in the orthogonality term
!
use pwcom
USE kinds, only : DP
USE kinds, ONLY : DP
USE klist, ONLY : wk, lgauss, degauss, ngauss
USE ener, ONLY : ef
USE wvfct, ONLY : nbnd, wg, et
use phcom
implicit none

22
PH/dhdrhopsi.f90
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@ -14,8 +14,7 @@ subroutine dhdrhopsi
! electro-optic tensor calculations.
!
! The first-order derivative of the charge-density and of the wavefunctions
! should have been previously calculated by solve_e, and are read from
! file.
! should have been previously calculated by solve_e, and are read from file.
!
! |chi> is a function that should depend on two polarization indexes.
! Since it is symmetric per exchange of the two indexes; we are considering
@ -38,18 +37,21 @@ subroutine dhdrhopsi
! i, j are band indexes
#include "f_defs.h"
use pwcom
use mp, only: mp_end
USE kinds, ONLY : DP
USE mp, ONLY : mp_end
USE mp_global, ONLY : npool
use io_files, only: prefix, iunigk
use kinds, only : DP
USE uspp, ONLY: nkb, vkb
USE io_files, ONLY : prefix, iunigk
USE cell_base, ONLY : tpiba, at
USE klist, ONLY : xk, nkstot
USE gsmooth, ONLY : nrxxs
USE wvfct, ONLY : npw, npwx, nbnd, et, igk
USE uspp, ONLY : nkb, vkb
USE wavefunctions_module, ONLY: evc
use becmod
USE becmod
use phcom
use ramanm
USE mp_global , ONLY : inter_pool_comm, intra_pool_comm
USE mp, ONLY : mp_sum
USE mp_global, ONLY : inter_pool_comm, intra_pool_comm
USE mp, ONLY : mp_sum
implicit none

17
PH/dielec_test.f90
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@ -1,5 +1,5 @@
!
! Copyright (C) 2001 PWSCF group
! Copyright (C) 2001-2008 Quantum-ESPRESSO group
! This file is distributed under the terms of the
! GNU General Public License. See the file `License'
! in the root directory of the present distribution,
@ -14,15 +14,18 @@ subroutine dielec_test
! while doing a raman calculation
!
#include "f_defs.h"
use kinds, only : DP
use pwcom
USE symme, ONLY : nsym, s
USE io_files, ONLY: iunigk
USE kinds, ONLY : DP
USE constants,ONLY : fpi
USE cell_base,ONLY : omega, at, bg
USE klist, ONLY : wk
USE wvfct, ONLY : npw, igk
USE symme, ONLY : nsym, s
USE io_files, ONLY : iunigk
USE wavefunctions_module, ONLY: evc
use phcom
USE ramanm
USE mp_global, ONLY : inter_pool_comm, intra_pool_comm
USE mp, ONLY : mp_sum
USE mp_global,ONLY : inter_pool_comm, intra_pool_comm
USE mp, ONLY : mp_sum
implicit none

17
PH/drho.f90
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@ -1,5 +1,5 @@
!
! Copyright (C) 2001 PWSCF group
! Copyright (C) 2001-2008 Quantum-ESPRESSO group
! This file is distributed under the terms of the
! GNU General Public License. See the file `License'
! in the root directory of the present distribution,
@ -18,12 +18,17 @@ subroutine drho
!
!
!
USE ions_base, ONLY : nat, ntyp => nsp, ityp
use pwcom
USE kinds, ONLY : DP
USE gvect, ONLY : nrxx
USE gsmooth, ONLY : nrxxs, doublegrid, nr1s,nr2s,nr3s
USE lsda_mod, ONLY : nspin
USE cell_base, ONLY : omega
USE ions_base, ONLY : nat, ntyp => nsp, ityp
USE noncollin_module, ONLY : noncolin, npol
USE kinds, only : DP
USE uspp_param, only: upf, nhm
USE uspp, only : okvan, nkb
USE uspp_param, ONLY : upf, nhm
USE uspp, ONLY : okvan, nkb
USE wvfct, ONLY : nbnd
USE spin_orb, ONLY : domag
use phcom
USE mp_global, ONLY : inter_pool_comm, intra_pool_comm
USE mp, ONLY : mp_sum

12
PH/drhodv.f90
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@ -14,13 +14,17 @@ subroutine drhodv (nu_i0, nper, drhoscf)
!
#include "f_defs.h"
!
USE kinds, ONLY : DP
USE ions_base, ONLY : nat
use pwcom
USE uspp, ONLY: nkb, vkb
USE becmod, ONLY: calbec
USE klist, ONLY : xk
USE gvect, ONLY : g, nrxx
USE cell_base, ONLY : tpiba
USE lsda_mod, ONLY : current_spin, lsda, isk, nspin
USE wvfct, ONLY : npw, npwx, nbnd, igk
USE uspp, ONLY : nkb, vkb
USE becmod, ONLY : calbec
USE io_global, ONLY : stdout
USE noncollin_module, ONLY : noncolin, npol
USE kinds, only : DP
USE io_files, ONLY: iunigk
use phcom
USE mp_global, ONLY : inter_pool_comm, intra_pool_comm

10
PH/drhodvloc.f90
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@ -1,12 +1,11 @@
!
! Copyright (C) 2001 PWSCF group
! Copyright (C) 2001-2008 Quantum-ESPRESSO group
! This file is distributed under the terms of the
! GNU General Public License. See the file `License'
! in the root directory of the present distribution,
! or http://www.gnu.org/copyleft/gpl.txt .
!
!-----------------------------------------------------------------------
subroutine drhodvloc (nu_i0, nper, drhoscf, wdyn)
!-----------------------------------------------------------------------
! following comment is obsolete
@ -16,9 +15,12 @@ subroutine drhodvloc (nu_i0, nper, drhoscf, wdyn)
!
#include "f_defs.h"
!
USE kinds, ONLY : DP
USE ions_base, ONLY : nat
use pwcom
USE kinds, only : DP
USE gvect, ONLY : nrxx
USE gsmooth, ONLY : nrxxs, nr1s, nr2s, nr3s
USE cell_base, ONLY : omega
USE lsda_mod, ONLY : nspin
use phcom
USE mp_global, ONLY: intra_pool_comm
USE mp, ONLY: mp_sum

13
PH/drhodvnl.f90
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@ -1,5 +1,5 @@
!
! Copyright (C) 2001 PWSCF group
! Copyright (C) 2001-2008 Quantum-ESPRESSO group
! This file is distributed under the terms of the
! GNU General Public License. See the file `License'
! in the root directory of the present distribution,
@ -16,12 +16,15 @@ subroutine drhodvnl (ik, ikk, nper, nu_i0, wdyn, dbecq, dalpq)
!
#include "f_defs.h"
!
USE kinds, ONLY : DP
USE ions_base, ONLY : nat, ntyp => nsp, ityp
use pwcom
USE noncollin_module, ONLY : noncolin, npol
USE kinds, only : DP
USE uspp, ONLY: okvan, nkb, qq, qq_so, deeq, deeq_nc
USE uspp_param, only: nh
USE uspp, ONLY : okvan, nkb, qq, qq_so, deeq, deeq_nc
USE uspp_param,ONLY : nh
USE wvfct, ONLY : nbnd, et
USE klist, ONLY : wk
USE lsda_mod, ONLY : current_spin
USE spin_orb, ONLY : lspinorb
use phcom
USE mp_global, ONLY: intra_pool_comm
USE mp, ONLY: mp_sum

11
PH/drhodvus.f90
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@ -1,5 +1,5 @@
!
! Copyright (C) 2001 PWSCF group
! Copyright (C) 2001-2008 Quantum-ESPRESSO group
! This file is distributed under the terms of the
! GNU General Public License. See the file `License'
! in the root directory of the present distribution,
@ -18,11 +18,14 @@ subroutine drhodvus (irr, imode0, dvscfin, npe)
!
#include "f_defs.h"
!
USE kinds, ONLY : DP
USE gvect, ONLY : nrxx, nr1, nr2, nr3
USE lsda_mod, ONLY : nspin
USE cell_base, ONLY : omega
USE ions_base, ONLY : nat
use pwcom
USE uspp, ONLY: okvan
USE spin_orb, ONLY : domag
USE uspp, ONLY : okvan
USE io_global, ONLY : stdout
USE kinds, only : DP
use phcom
USE mp_global, ONLY : inter_pool_comm, intra_pool_comm
USE mp, ONLY : mp_sum

15
PH/dv_of_drho.f90
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@ -1,5 +1,5 @@
!
! Copyright (C) 2001 PWSCF group
! Copyright (C) 2001-2008 Quantum-ESPRESSO group
! This file is distributed under the terms of the
! GNU General Public License. See the file `License'
! in the root directory of the present distribution,
@ -14,10 +14,15 @@ subroutine dv_of_drho (mode, dvscf, flag)
! due to the perturbation.
!
#include "f_defs.h"
use funct, only : dft_is_gradient
use pwcom
use scf, only : rho, rho_core
USE kinds, only : DP
USE kinds, ONLY : DP
USE constants, ONLY : e2, fpi
USE gvect, ONLY : nrxx, nr1, nr2, nr3, nrx1, nrx2, nrx3, &
nl, ngm, g
USE cell_base, ONLY : alat, omega, tpiba2
USE lsda_mod, ONLY : nspin
USE spin_orb, ONLY : domag
USE funct, ONLY : dft_is_gradient
USE scf, ONLY : rho, rho_core
use phcom
implicit none

14
PH/dvkb3.f90
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@ -1,5 +1,5 @@
!
! Copyright (C) 2001-2004 PWSCF group
! Copyright (C) 2001-2008 Quantum-ESPRESSO group
! This file is distributed under the terms of the
! GNU General Public License. See the file `License'
! in the root directory of the present distribution,
@ -14,12 +14,16 @@ subroutine dvkb3(kpoint,dvkb)
!
#include "f_defs.h"
!
USE kinds, ONLY : DP
USE cell_base, ONLY : at, tpiba
USE ions_base, ONLY : nat, ityp, ntyp => nsp
use pwcom
USE kinds, only : DP
USE gvect, ONLY : g
USE lsda_mod, ONLY : lsda, current_spin, isk
USE klist, ONLY : xk
USE wvfct, ONLY : npw, npwx, igk, g2kin
USE wavefunctions_module, ONLY : evc
USE uspp, ONLY: nkb
USE uspp_param, ONLY: nh
USE uspp, ONLY: nkb
USE uspp_param,ONLY: nh
use phcom
implicit none

31
PH/dvpsi_e.f90
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@ -1,5 +1,5 @@
!
! Copyright (C) 2001-2003 PWSCF group
! Copyright (C) 2001-2008 Quantum-ESPRESSO group
! This file is distributed under the terms of the
! GNU General Public License. See the file `License'
! in the root directory of the present distribution,
@ -17,19 +17,24 @@ subroutine dvpsi_e (ik, ipol)
! dvpsi is READ from file if this_pcxpsi_is_on_file(ik,ipol)=.true.
! otherwise dvpsi is COMPUTED and WRITTEN on file (vkb,evc,igk must be set)
!
USE ions_base, ONLY : nat, ityp, ntyp => nsp
USE io_global, ONLY : stdout
use pwcom
USE wavefunctions_module, ONLY: evc
USE noncollin_module, ONLY : noncolin, npol
USE kinds, only : DP
USE becmod, ONLY: becp, becp_nc, calbec
USE uspp, ONLY: okvan, nkb, vkb, qq, qq_so, deeq, deeq_nc
USE uspp_param, ONLY: nh
USE ramanm, ONLY: eth_rps
USE kinds, ONLY : DP
USE cell_base, ONLY : tpiba, at
USE ions_base, ONLY : nat, ityp, ntyp => nsp
USE io_global, ONLY : stdout
USE klist, ONLY : xk
USE gvect, ONLY : g
USE wvfct, ONLY : npw, npwx, nbnd, igk, g2kin, et
USE wavefunctions_module, ONLY: evc
USE lsda_mod, ONLY : current_spin
USE spin_orb, ONLY : lspinorb
USE noncollin_module,ONLY : noncolin, npol
USE becmod, ONLY : becp, becp_nc, calbec
USE uspp, ONLY : okvan, nkb, vkb, qq, qq_so, deeq, deeq_nc
USE uspp_param, ONLY : nh
USE ramanm, ONLY : eth_rps
use phcom
USE mp_global, ONLY: intra_pool_comm
USE mp, ONLY: mp_sum
USE mp_global, ONLY: intra_pool_comm
USE mp, ONLY: mp_sum
implicit none
!

17
PH/dvpsi_e2.f90
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@ -1,5 +1,5 @@
!
! Copyright (C) 2001 PWSCF group
! Copyright (C) 2001-2008 Quantum-ESPRESSO group
! This file is distributed under the terms of the
! GNU General Public License. See the file `License'
! in the root directory of the present distribution,
@ -16,12 +16,15 @@ subroutine dvpsi_e2
! constant during the cycle.
!
#include "f_defs.h"
use kinds, only : DP
use pwcom
use scf, only : rho
USE io_files, ONLY: iunigk
USE wavefunctions_module, ONLY: evc
USE kinds, ONLY : DP
USE cell_base, ONLY : omega
USE klist, ONLY : wk
USE gvect, ONLY : nrxx
USE gsmooth, ONLY : doublegrid, nrxxs
USE wvfct, ONLY : npw, npwx, nbnd, igk
USE wavefunctions_module, ONLY: evc
USE scf, ONLY : rho
USE io_files, ONLY : iunigk
use becmod
use phcom
USE ramanm

16
PH/dvqpsi_us.f90
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@ -17,12 +17,18 @@ subroutine dvqpsi_us (ik, mode, uact, addnlcc)
!
#include "f_defs.h"
!
USE ions_base, ONLY : nat, ityp
use pwcom
USE noncollin_module, ONLY : npol
use uspp_param, only: upf
USE wavefunctions_module, ONLY: evc
USE kinds, only : DP
USE ions_base, ONLY : nat, ityp
USE cell_base, ONLY : tpiba
USE gvect, ONLY : nrxx, eigts1, eigts2, eigts3, ig1,ig2,ig3, g, nl, &
ngm, nr1,nr2,nr3,nrx1,nrx2,nrx3
USE gsmooth, ONLY : nrxxs, ngms, doublegrid, nls, &
nr1s, nr2s, nr3s, nrx1s, nrx2s, nrx3s
USE lsda_mod, ONLY : lsda, isk
USE noncollin_module, ONLY : npol
use uspp_param,ONLY : upf
USE wvfct, ONLY : nbnd, npw, npwx, igk
USE wavefunctions_module, ONLY: evc
use phcom
implicit none
!

13
PH/dvqpsi_us_only.f90
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@ -1,5 +1,5 @@
!
! Copyright (C) 2001 PWSCF group
! Copyright (C) 2001-2008 Quantum-ESPRESSO group
! This file is distributed under the terms of the
! GNU General Public License. See the file `License'
! in the root directory of the present distribution,
@ -17,10 +17,15 @@ subroutine dvqpsi_us_only (ik, mode, uact)
!
#include "f_defs.h"
!
USE ions_base, ONLY : nat, ityp, ntyp => nsp
use pwcom
USE noncollin_module, ONLY : noncolin, npol
USE kinds, only : DP
USE cell_base, ONLY : tpiba
USE gvect, ONLY : g
USE klist, ONLY : xk
USE ions_base, ONLY : nat, ityp, ntyp => nsp
USE lsda_mod, ONLY : lsda, current_spin, isk
USE spin_orb, ONLY : lspinorb
USE wvfct, ONLY : nbnd, npwx, et
USE noncollin_module, ONLY : noncolin, npol
USE uspp, ONLY: okvan, nkb, vkb, qq, qq_so, deeq, deeq_nc
USE uspp_param, ONLY: nh
use phcom

9
PH/dynmatcc.f90
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@ -1,5 +1,5 @@
!
! Copyright (C) 2001 PWSCF group
! Copyright (C) 2001-2008 Quantum-ESPRESSO group
! This file is distributed under the terms of the
! GNU General Public License. See the file `License'
! in the root directory of the present distribution,
@ -13,10 +13,13 @@ subroutine dynmatcc
!
#include "f_defs.h"
!
USE kinds, ONLY : DP
USE constants, ONLY : tpi
USE cell_base, ONLY : tpiba2, omega
USE ions_base, ONLY : nat, ityp, tau
use pwcom
USE gvect, ONLY : nrxx, nr1,nr2,nr3, nrx1,nrx2,nrx3, nl, ngm, g
USE lsda_mod, ONLY : nspin
use scf, only : rho, rho_core, rhog_core
USE kinds, only : DP
use phcom
USE mp_global, ONLY: intra_pool_comm
USE mp, ONLY: mp_sum

3
PH/ef_shift.f90
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@ -1,5 +1,5 @@
!
! Copyright (C) 2001 PWSCF group
! Copyright (C) 2001-2008 Quantum-ESPRESSO group
! This file is distributed under the terms of the
! GNU General Public License. See the file `License'
! in the root directory of the present distribution,
@ -17,7 +17,6 @@ subroutine ef_shift (drhoscf, ldos, ldoss, dos_ef, irr, npe, flag)
USE io_global, ONLY : stdout
USE wavefunctions_module, ONLY : evc
USE cell_base, ONLY : omega
! modules from pwcom
USE gvect, ONLY : nr1, nr2, nr3, nrx1, nrx2, nrx3, nrxx, gg, nl
USE gsmooth, ONLY : nrxxs
USE lsda_mod, ONLY : nspin

15
PH/h_psiq.f90
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@ -17,13 +17,16 @@ subroutine h_psiq (lda, n, m, psi, hpsi, spsi)
! s_psi computes for each band the required products
!
use pwcom
use scf, only : vrs
USE wavefunctions_module, ONLY: psic, psic_nc
USE becmod, ONLY: becp, becp_nc, calbec
USE kinds, ONLY : DP
USE wavefunctions_module, ONLY : psic, psic_nc
USE becmod, ONLY : becp, becp_nc, calbec
USE noncollin_module, ONLY : noncolin, npol
USE kinds, only : DP
USE uspp, ONLY: vkb
USE lsda_mod, ONLY : current_spin
USE gsmooth, ONLY : nls, nr1s, nr2s, nr3s, nrx1s, nrx2s, nrx3s, nrxxs
USE spin_orb, ONLY : domag
USE scf, ONLY : vrs
USE uspp, ONLY : vkb
USE wvfct, ONLY : g2kin
use phcom
implicit none
!

12
PH/incdrhoscf.f90
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@ -1,5 +1,5 @@
!
! Copyright (C) 2001 PWSCF group
! Copyright (C) 2001-2008 Quantum-ESPRESSO group
! This file is distributed under the terms of the
! GNU General Public License. See the file `License'
! in the root directory of the present distribution,
@ -15,11 +15,13 @@ subroutine incdrhoscf (drhoscf, weight, ik, dbecsum)
!
!
#include "f_defs.h"
USE ions_base, ONLY : nat
use pwcom
USE wavefunctions_module, ONLY: evc
USE kinds, only : DP
USE uspp_param, ONLY: nhm
USE cell_base, ONLY : omega
USE ions_base, ONLY : nat
USE gsmooth, ONLY : nrxxs, nls, nr1s, nr2s, nr3s, nrx1s, nrx2s, nrx3s
USE wvfct, ONLY : npw, igk
USE uspp_param,ONLY: nhm
USE wavefunctions_module, ONLY: evc
use phcom
implicit none

17
PH/incdrhoscf_nc.f90
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@ -1,5 +1,5 @@
!
! Copyright (C) 2001 PWSCF group
! Copyright (C) 2001-2008 Quantu-ESPRESSO group
! This file is distributed under the terms of the
! GNU General Public License. See the file `License'
! in the root directory of the present distribution,
@ -15,12 +15,17 @@ subroutine incdrhoscf_nc (drhoscf, weight, ik, dbecsum)
!
!
#include "f_defs.h"
USE ions_base, ONLY : nat
use pwcom
USE noncollin_module, ONLY : noncolin, npol
USE wavefunctions_module, ONLY: evc
USE kinds, only : DP
USE uspp_param, ONLY: nhm
USE ions_base, ONLY : nat
USE cell_base, ONLY : omega
USE gvect, ONLY : nrxx
USE gsmooth, ONLY : nrxxs, nls, nr1s, nr2s, nr3s, nrx1s, nrx2s, nrx3s
USE lsda_mod, ONLY : nspin
USE spin_orb, ONLY : domag
USE noncollin_module, ONLY : npol
USE uspp_param,ONLY : nhm
USE wvfct, ONLY : npw, npwx, igk
USE wavefunctions_module, ONLY: evc
use phcom
implicit none

14
PH/incdrhous.f90
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@ -1,5 +1,5 @@
!
! Copyright (C) 2001 PWSCF group
! Copyright (C) 2001-2008 Quantum-ESPRESSO group
! This file is distributed under the terms of the
! GNU General Public License. See the file `License'
! in the root directory of the present distribution,
@ -15,11 +15,15 @@ subroutine incdrhous (drhoscf, weight, ik, dbecsum, evcr, wgg, becq, &
! smooth part is computed here.
!
#include "f_defs.h"
USE ions_base, ONLY : ntyp => nsp, nat, ityp
use pwcom
USE kinds, only : DP
USE uspp, ONLY: nkb, qq
USE uspp_param, ONLY: nhm, nh
USE ions_base, ONLY : ntyp => nsp, nat, ityp
USE cell_base, ONLY : omega
USE gvect, ONLY : nrxx
USE gsmooth, ONLY : nrxxs, nls, nr1s, nr2s, nr3s, nrx1s, nrx2s, nrx3s
USE noncollin_module, ONLY : npol
USE uspp, ONLY : nkb, qq
USE uspp_param,ONLY : nhm, nh
USE wvfct, ONLY : nbnd, npwx
use phcom
USE mp_global, ONLY: intra_pool_comm
USE mp, ONLY: mp_sum

15
PH/incdrhous_nc.f90
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@ -1,5 +1,5 @@
!
! Copyright (C) 2001 PWSCF group
! Copyright (C) 2001-2008 Quantum-ESPRESSO group
! This file is distributed under the terms of the
! GNU General Public License. See the file `License'
! in the root directory of the present distribution,
@ -16,12 +16,17 @@ subroutine incdrhous_nc (drhoscf, weight, ik, dbecsum, evcr, wgg, becq, &
! smooth part is computed here.
!
#include "f_defs.h"
USE kinds, ONLY : DP
USE cell_base, ONLY : omega
USE ions_base, ONLY : ntyp => nsp, nat, ityp
use pwcom
USE gvect, ONLY : nrxx
USE gsmooth, ONLY : nrxxs, nls, nr1s, nr2s, nr3s, nrx1s, nrx2s, nrx3s
USE lsda_mod, ONLY : nspin
USE spin_orb, ONLY : lspinorb, domag
USE noncollin_module, ONLY : npol
USE kinds, only : DP
USE uspp, ONLY: nkb, qq, qq_so
USE uspp_param, ONLY: nhm, nh
USE uspp, ONLY : nkb, qq, qq_so
USE uspp_param,ONLY : nhm, nh
USE wvfct, ONLY : nbnd, npwx
use phcom
USE mp_global, ONLY: intra_pool_comm
USE mp, ONLY: mp_sum

5
PH/io_pattern.f90
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@ -1,5 +1,5 @@
!
! Copyright (C) 2001-2003 PWSCF group
! Copyright (C) 2001-2008 Quantum-ESPRESSO group
! This file is distributed under the terms of the
! GNU General Public License. See the file `License'
! in the root directory of the present distribution,
@ -9,10 +9,9 @@
SUBROUTINE io_pattern (fildrho,nirr,npert,u,iflag)
!---------------------------------------------------------------------
!
USE kinds, ONLY : DP
USE ions_base, ONLY : nat
USE io_global, ONLY : stdout
USE pwcom
USE kinds, ONLY : DP
IMPLICIT NONE
!

12
PH/localdos.f90
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@ -18,12 +18,20 @@ subroutine localdos (ldos, ldoss, dos_ef)
!
#include "f_defs.h"
!
USE kinds, only : DP
USE cell_base, ONLY : omega
USE ions_base, ONLY : nat, ityp, ntyp => nsp
use pwcom
USE ener, ONLY : ef
USE gvect, ONLY : nr1, nr2, nr3, nrx1, nrx2, nrx3, nrxx
USE gsmooth, ONLY : doublegrid, nrxxs, nls, &
nr1s, nr2s, nr3s, nrx1s, nrx2s, nrx3s
USE klist, ONLY : xk, wk, degauss, ngauss
USE lsda_mod, ONLY : nspin, lsda, current_spin, isk
USE noncollin_module, ONLY : noncolin, npol
USE wvfct, ONLY : nbnd, npw, npwx, igk, et
USE becmod, ONLY: calbec
USE noncollin_module, ONLY : noncolin, npol
USE wavefunctions_module, ONLY: evc, psic, psic_nc
USE kinds, only : DP
USE uspp, ONLY: okvan, nkb, vkb
USE uspp_param, ONLY: upf, nh, nhm
use phcom

19
PH/newdq.f90
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@ -1,5 +1,5 @@
!
! Copyright (C) 2001 PWSCF group
! Copyright (C) 2001-2008 Quntum-ESPRESSO group
! This file is distributed under the terms of the
! GNU General Public License. See the file `License'
! in the root directory of the present distribution,
@ -16,13 +16,18 @@ subroutine newdq (dvscf, npe)
!
#include "f_defs.h"
!
USE ions_base, ONLY : nat, ityp, ntyp => nsp
use pwcom
USE noncollin_module, ONLY : noncolin
USE kinds, only : DP
USE kinds, ONLY : DP
USE ions_base, ONLY : nat, ityp, ntyp => nsp
USE noncollin_module, ONLY : noncolin
USE cell_base, ONLY : omega
USE gvect, ONLY : nr1, nr2, nr3, nrx1, nrx2, nrx3, &
nrxx, g, gg, ngm, ig1, ig2, ig3, &
eigts1, eigts2, eigts3, nl
USE lsda_mod, ONLY : nspin
USE uspp, ONLY: okvan
USE uspp_param, ONLY : upf, lmaxq, nh, nhm
USE spin_orb, ONLY : domag
use phcom
USE uspp, ONLY: okvan
USE uspp_param, ONLY: upf, nh, nhm, lmaxq
USE mp_global, ONLY: intra_pool_comm
USE mp, ONLY: mp_sum

2
PH/pcgreen.f90
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@ -17,7 +17,7 @@ subroutine pcgreen (avg_iter, thresh, ik, et_ )
!
#include "f_defs.h"
use kinds, only : DP
use pwcom
USE wvfct, ONLY : nbnd, npw, npwx, g2kin
USE wavefunctions_module, ONLY: evc
USE mp_global, ONLY: intra_pool_comm
USE mp, ONLY: mp_sum

15
PH/phq_init.f90
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@ -1,5 +1,5 @@
!
! Copyright (C) 2001-2004 PWSCF group
! Copyright (C) 2001-2008 Quantum-ESPRESSO group
! This file is distributed under the terms of the
! GNU General Public License. See the file `License'
! in the root directory of the present distribution,
@ -32,15 +32,22 @@ SUBROUTINE phq_init()
! second part of the dynamical matrix.
!
!
USE kinds, ONLY : DP
USE cell_base, ONLY : bg, tpiba, tpiba2, omega
USE ions_base, ONLY : nat, ntyp => nsp, ityp, tau
USE becmod, ONLY : calbec
USE constants, ONLY : eps8
USE constants, ONLY : eps8, tpi
USE gvect, ONLY : g, ngm, nr1,nr2,nr3, ecutwfc, &
eigts1,eigts2,eigts3
USE klist, ONLY : xk
USE lsda_mod, ONLY : lsda, current_spin, isk
USE io_global, ONLY : stdout
USE io_files, ONLY : iunigk
USE pwcom
USE atom, ONLY : msh, rgrid
USE vlocal, ONLY : strf
USE spin_orb, ONLY : lspinorb
USE wvfct, ONLY : igk, g2kin, npwx, npw, nbnd
USE wavefunctions_module, ONLY : evc
USE kinds, ONLY : DP
USE noncollin_module, ONLY : noncolin, npol
USE uspp, ONLY : okvan, vkb
USE uspp_param, ONLY : upf

10
PH/phqscf.f90
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@ -1,5 +1,5 @@
!
! Copyright (C) 2001 PWSCF group
! Copyright (C) 2001-2008 Quantum_ESPRESSO group
! This file is distributed under the terms of the
! GNU General Public License. See the file `License'
! in the root directory of the present distribution,
@ -16,11 +16,11 @@ SUBROUTINE phqscf
! change of the self-consistent potential due to a phonon of
! a fixed q or to an electric field.
!
USE io_global, ONLY : stdout, ionode
USE pwcom
USE uspp, ONLY: okvan
USE kinds, ONLY : DP
USE gvect, ONLY : nrxx
USE lsda_mod, ONLY : nspin
USE io_global, ONLY : stdout, ionode
USE uspp, ONLY: okvan
USE phcom
IMPLICIT NONE

15
PH/psidspsi.f90
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@ -1,5 +1,5 @@
!
! Copyright (C) 2003 PWSCF group
! Copyright (C) 2003-2008 Quantum-ESPRESSO group
! This file is distributed under the terms of the
! GNU General Public License. See the file `License'
! in the root directory of the present distribution,
@ -17,13 +17,18 @@ subroutine psidspsi (ik, uact, pdsp)
!
#include "f_defs.h"
!
USE kinds, ONLY : DP
USE cell_base, ONLY : tpiba
USE gvect, ONLY : g
USE klist, ONLY : xk
USE ions_base, ONLY : nat, ityp, ntyp => nsp
USE pwcom
USE lsda_mod, ONLY : lsda, current_spin, isk
USE spin_orb, ONLY : lspinorb
USE noncollin_module, ONLY : noncolin, npol
USE kinds, ONLY : DP
USE wavefunctions_module, ONLY : evc
USE uspp, ONLY: nkb, vkb, qq, qq_so
USE uspp_param, ONLY : nh
USE wvfct, ONLY : nbnd, npw, npwx, igk
USE uspp, ONLY: nkb, vkb, qq, qq_so
USE uspp_param,ONLY : nh
USE phcom
implicit none
!