scnc
/
quantum-espresso
mirror of https://gitlab.com/QEF/q-e.git
1
0
Fork 0
Code Issues Packages Projects Releases Wiki Activity

Removed references (not yet everywhere) to module basis for those variables already in module ions_base. 

C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@953 c92efa57-630b-4861-b058-cf58834340f0
This commit is contained in:
sbraccia 2004-06-12 13:44:18 +00:00
parent fe91f1b981
commit d1579c66ec
143 changed files with 1134 additions and 941 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

3
Gamma/cg_readin.f90
View File

@ -10,6 +10,7 @@
subroutine cg_readin
!-----------------------------------------------------------------------
!
USE ions_base, ONLY : nat
use pwcom
use cgcom
use io_files, only: tmp_dir, prefix
@ -128,7 +129,9 @@ end subroutine cg_readin
!-----------------------------------------------------------------------
subroutine cg_readmodes(iunit)
!-----------------------------------------------------------------------
!
#include "machine.h"
USE ions_base, ONLY : nat
USE kinds, only: DP
use pwcom
use cgcom

1
Gamma/cg_setup.f90
View File

@ -12,6 +12,7 @@ subroutine cg_setup
!
#include "machine.h"
USE kinds, only: DP
USE ions_base, ONLY : nat, ntyp => nsp, ityp, tau
use pwcom
USE atom, ONLY: nlcc
USE restart_module, ONLY: readfile_new

1
Gamma/cg_summary.f90
View File

@ -14,6 +14,7 @@ subroutine cg_summary
!%%%%%%%%%% summarize input data %%%%%%%%%%%%%%%%%%%
!%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
!
USE ions_base, ONLY : nat, atm, ityp, tau, zv, ntyp => nsp
USE io_global, ONLY : stdout
use pwcom
USE uspp_param, ONLY: psd

1
Gamma/dielec.f90
View File

@ -13,6 +13,7 @@ subroutine dielec(do_zstar)
! calculates the dielectric tensor and effective charges
!
#include "machine.h"
USE ions_base, ONLY : nat, zv, ityp
use pwcom
use cgcom
implicit none

1
Gamma/dvpsi_e.f90
View File

@ -14,6 +14,7 @@ subroutine dvpsi_e(kpoint,ipol)
! Requires on input: vkb, evc, igk
!
#include "machine.h"
USE ions_base, ONLY : ntyp => nsp, nat, ityp
USE kinds, only: DP
use pwcom
USE uspp_param, ONLY: nh

1
Gamma/dvpsi_kb.f90
View File

@ -12,6 +12,7 @@ subroutine dvpsi_kb(kpoint,nu)
! calculates dVion/dtau * psi and stores it in dvpsi
!
#include "machine.h"
USE ions_base, ONLY : ntyp => nsp, nat, ityp, tau
USE kinds, only: DP
use pwcom
USE uspp_param, ONLY: nh, nhm

1
Gamma/dynmat_init.f90
View File

@ -13,6 +13,7 @@ subroutine dynmat_init
! Calculate part of the terms appearing in the dynamical matrix
!
#include "machine.h"
USE ions_base, ONLY : ntyp => nsp, nat, ityp, zv, tau
use pwcom
use cgcom
implicit none

3
Gamma/dynmatcc.f90
View File

@ -10,7 +10,8 @@
subroutine dynmatcc(dyncc)
!--------------------------------------------------------------------
!
#include "machine.h"
#include "machine.h"
USE ions_base, ONLY : ntyp => nsp, nat, ityp, tau
use pwcom
USE atom, ONLY: nlcc, mesh, dx, r, rab, rho_atc, numeric
USE wavefunctions_module, ONLY: psic

5
Gamma/raman.f90
View File

@ -11,6 +11,7 @@ program cg_raman
!-----------------------------------------------------------------------
!
#include "machine.h"
USE ions_base, ONLY : nat, tau
use pwcom
use io_files
use cgcom
@ -114,6 +115,7 @@ subroutine cg_deps(deps_dtau)
! calculate d eps0/d tau with finite differences
!
#include "machine.h"
USE ions_base, ONLY : nat, tau
USE io_global, ONLY : stdout
USE io_files, ONLY : iunres
use pwcom
@ -244,6 +246,7 @@ subroutine cg_eps0dyn(w2,dynout)
!-----------------------------------------------------------------------
!
#include "machine.h"
USE ions_base, ONLY : nat, tau, ityp
USE io_global, ONLY : stdout
USE io_files, ONLY : iunres
use pwcom
@ -463,6 +466,7 @@ subroutine raman_cs(dynout,deps_dtau)
! calculate Raman cross section
!
#include "machine.h"
USE ions_base, ONLY : nat
USE io_global, ONLY : stdout
use pwcom
use cgcom
@ -503,6 +507,7 @@ subroutine raman_cs2(w2,dynout)
! calculate d eps0/d u (u=phonon mode) with finite differences
!
#include "machine.h"
USE ions_base, ONLY : nat, tau
USE io_global, ONLY : stdout
USE io_files, ONLY : iunres
use pwcom

1
Gamma/rhod2vkb.f90
View File

@ -13,6 +13,7 @@ subroutine rhod2vkb(dyn0)
! calculate the electronic term: <psi|V''|psi> of the dynamical matrix
!
#include "machine.h"
USE ions_base, ONLY : nat, tau, ityp, ntyp => nsp
use pwcom
USE wavefunctions_module, ONLY: evc, psic
USE uspp_param, only: nh

2
Gamma/writedyn.f90
View File

@ -7,6 +7,8 @@
!
subroutine writedyn
!
USE ions_base, ONLY : nat, tau, ityp, ntyp => nsp, atm
use cgcom
use pwcom
implicit none

1
PH/add_dkmds.f90
View File

@ -8,6 +8,7 @@ subroutine add_dkmds(kpoint, uact, jpol, dvkb)
#include "machine.h"
use pwcom
USE ions_base, ONLY : nat, ityp, ntyp => nsp
USE kinds, only : DP
USE wavefunctions_module, ONLY : evc
USE uspp_param, only: nh

1
PH/add_for_charges.f90
View File

@ -6,6 +6,7 @@ subroutine add_for_charges (ik, uact)
!
#include "machine.h"
USE ions_base, ONLY : nat, ityp, ntyp => nsp
use pwcom
USE kinds, only : DP
USE uspp_param, only: nh

2
PH/addcore.f90
View File

@ -15,7 +15,7 @@ subroutine addcore (mode, drhoc)
USE kinds, only : DP
use atom, only: nlcc
use basis, only: nat, ityp
use ions_base, only: nat, ityp
use cell_base, only: tpiba
use gvect, only: ngm, nrxx, nrx1, nrx2, nrx3, nr1, nr2, nr3, nl, &
ig1, ig2, ig3, eigts1, eigts2, eigts3, g

1
PH/adddvepsi_us.f90
View File

@ -5,6 +5,7 @@ subroutine adddvepsi_us(becp2,ipol,kpoint)
!
#include "machine.h"
USE ions_base, ONLY : nat, ityp, ntyp => nsp
use pwcom
USE kinds, only : DP
USE uspp_param, only: nh

2
PH/adddvscf.f90
View File

@ -22,7 +22,7 @@ subroutine adddvscf (ipert, ik)
! modules from pwcom
USE us, ONLY : okvan
USE lsda_mod, ONLY : lsda, current_spin, isk
USE basis, ONLY : ntyp, nat, ityp
USE ions_base, ONLY : ntyp => nsp, nat, ityp
USE wvfct, ONLY : nbnd
! modules from phcom
USE control_ph, ONLY : lgamma

1
PH/addnlcc.f90
View File

@ -12,6 +12,7 @@ subroutine addnlcc (imode0, drhoscf, npe)
!
#include "machine.h"
USE ions_base, ONLY : nat
use funct
use pwcom
USE kinds, only : DP

2
PH/addusdbec.f90
View File

@ -15,7 +15,7 @@ subroutine addusdbec (ik, wgt, psi, dbecsum)
! is computed in addusddens.
!
#include "machine.h"
USE ions_base, ONLY : nat, ityp, ntyp => nsp
use pwcom
USE kinds, only : DP
USE uspp_param, only: nh, tvanp, nhm

3
PH/addusddens.f90
View File

@ -16,7 +16,8 @@ subroutine addusddens (drhoscf, dbecsum, irr, mode0, npe, iflag)
! change of the becsum term.
!
#include "machine.h"
!
USE ions_base, ONLY : nat, ityp, ntyp => nsp
use pwcom
USE wavefunctions_module, ONLY: psic
use phcom

3
PH/addusddense.f90
View File

@ -16,7 +16,8 @@ subroutine addusddense (drhoscf, dbecsum)
! change of the becsum term.
!
#include "machine.h"
USE ions_base, ONLY : nat, ityp, ntyp => nsp
use pwcom
use phcom
USE kinds, only : DP

2
PH/addusdynmat.f90
View File

@ -17,7 +17,7 @@ subroutine addusdynmat (dynwrk)
!
#include "machine.h"
USE ions_base, ONLY : nat, ityp
use pwcom
USE kinds, only : DP
USE uspp_param, only: tvanp, nh

2
PH/addusldos.f90
View File

@ -14,6 +14,8 @@ subroutine addusldos (ldos, becsum1)
! the US augmentation.
!
#include "machine.h"
!
USE ions_base, ONLY : nat, ityp, ntyp => nsp
use pwcom
USE wavefunctions_module, ONLY: psic
USE uspp_param, ONLY: lmaxq, tvanp, nh, nhm

2
PH/allocate_part.f90
View File

@ -15,7 +15,7 @@ subroutine allocate_part
!
#include "machine.h"
USE ions_base, ONLY : nat
use pwcom
USE kinds, only : DP
use phcom

1
PH/allocate_phq.f90
View File

@ -15,6 +15,7 @@ subroutine allocate_phq
!
#include "machine.h"
USE ions_base, ONLY : nat, ntyp => nsp
use pwcom
USE wavefunctions_module, ONLY: evc
USE kinds, only : DP

2
PH/compute_alphasum.f90
View File

@ -17,6 +17,8 @@ subroutine compute_alphasum
!
!
#include "machine.h"
USE ions_base, ONLY : nat, ityp, ntyp => nsp
use pwcom
USE kinds, only : DP
USE uspp_param, ONLY: nh, tvanp

2
PH/compute_becsum.f90
View File

@ -17,6 +17,8 @@ subroutine compute_becsum
!
!
#include "machine.h"
!
USE ions_base, ONLY : nat, ityp, ntyp => nsp
use pwcom
USE kinds, only : DP
USE uspp_param, ONLY: nh, tvanp

3
PH/compute_drhous.f90
View File

@ -15,7 +15,8 @@ subroutine compute_drhous (drhous, dbecsum, wgg, becq, alpq)
!
!
#include"machine.h"
!
USE ions_base, ONLY : nat
use pwcom
USE wavefunctions_module, ONLY: evc
USE io_files, ONLY: iunigk

3
PH/compute_dvloc.f90
View File

@ -16,7 +16,8 @@ subroutine compute_dvloc (mode, dvlocin)
! and for each pattern u. It computes simultaneously all the bands.
!
#include "machine.h"
!
USE ions_base, ONLY : nat, ityp
use pwcom
USE kinds, only : DP
use phcom

3
PH/compute_nldyn.f90
View File

@ -16,7 +16,8 @@ subroutine compute_nldyn (wdyn, wgg, becq, alpq)
! the nonlocal terms is computed here
!
#include "machine.h"
!
USE ions_base, ONLY : nat, ityp, ntyp => nsp
use pwcom
USE kinds, only : DP
USE uspp_param, ONLY: nh

3
PH/drho.f90
View File

@ -17,7 +17,8 @@ subroutine drho
!
!
#include"machine.h"
!
USE ions_base, ONLY : nat
use pwcom
USE kinds, only : DP
USE uspp_param, only: nhm

3
PH/drhodv.f90
View File

@ -14,7 +14,8 @@ subroutine drhodv (nu_i0, nper, drhoscf)
! <psi|dv|dpsi> of the dynamical matrix
!
#include "machine.h"
!
USE ions_base, ONLY : nat
use pwcom
USE kinds, only : DP
USE io_files, ONLY: iunigk

3
PH/drhodvloc.f90
View File

@ -15,7 +15,8 @@ subroutine drhodvloc (nu_i0, nper, drhoscf, wdyn)
! and for US pseudopotentials.
!
#include "machine.h"
!
USE ions_base, ONLY : nat
use pwcom
USE kinds, only : DP
use phcom

2
PH/drhodvnl.f90
View File

@ -15,6 +15,8 @@ subroutine drhodvnl (ik, ikk, nper, nu_i0, wdyn, dbecq, dalpq)
! the nonlocal terms is computed here
!
#include "machine.h"
!
USE ions_base, ONLY : nat, ntyp => nsp, ityp
use pwcom
USE kinds, only : DP
USE uspp_param, only: nh

3
PH/drhodvus.f90
View File

@ -17,7 +17,8 @@ subroutine drhodvus (irr, imode0, dvscfin, npe)
!
!
#include "machine.h"
!
USE ions_base, ONLY : nat
use pwcom
USE kinds, only : DP
use phcom

3
PH/dvanqq.f90
View File

@ -17,7 +17,8 @@ subroutine dvanqq
! addusdynmat, and int1 and int2 saved on disk by that routine.
!
#include "machine.h"
!
USE ions_base, ONLY : nat, ityp, ntyp => nsp
use pwcom
USE kinds, only : DP
use phcom

3
PH/dvkb3.f90
View File

@ -6,7 +6,8 @@ subroutine dvkb3(kpoint,dvkb)
! charge. It assume that the variable dpqq, has been set.
!
#include "machine.h"
!
USE ions_base, ONLY : nat, ityp, ntyp => nsp
use pwcom
USE kinds, only : DP
USE wavefunctions_module, ONLY : evc

1
PH/dvpsi_e.f90
View File

@ -18,6 +18,7 @@ subroutine dvpsi_e (kpoint, ipol)
!
#include "machine.h"
!
USE ions_base, ONLY : nat, ityp, ntyp => nsp
USE io_global, ONLY : stdout
use pwcom
USE wavefunctions_module, ONLY: evc

3
PH/dvqpsi_us.f90
View File

@ -16,7 +16,8 @@ subroutine dvqpsi_us (ik, mode, uact, addnlcc)
! and for each pattern u. It computes simultaneously all the bands.
!
#include "machine.h"
!
USE ions_base, ONLY : nat, ityp
use pwcom
use atom, only: nlcc
USE wavefunctions_module, ONLY: evc

3
PH/dvqpsi_us_only.f90
View File

@ -16,7 +16,8 @@ subroutine dvqpsi_us_only (ik, mode, uact)
! and for each pattern u. It computes simultaneously all the bands.
!
#include "machine.h"
!
USE ions_base, ONLY : nat, ityp, ntyp => nsp
use pwcom
USE kinds, only : DP
USE uspp_param, ONLY: nh

3
PH/dynmat0.f90
View File

@ -18,7 +18,8 @@ subroutine dynmat0
!
!
#include "machine.h"
!
USE ions_base, ONLY : nat,ntyp => nsp, ityp, zv, tau
use pwcom
USE control_flags, ONLY : iswitch
USE kinds, ONLY : DP

3
PH/dynmat_us.f90
View File

@ -14,7 +14,8 @@ subroutine dynmat_us
! of the dynamical matrix.
!
#include "machine.h"
!
USE ions_base, ONLY : nat, ityp, ntyp => nsp, tau
use pwcom
USE wavefunctions_module, ONLY: evc
USE io_files, ONLY: iunigk

3
PH/dynmatcc.f90
View File

@ -12,7 +12,8 @@ subroutine dynmatcc
! diagonal (q-independent) NLCC contribution to the dynamical matrix
!
#include "machine.h"
!
USE ions_base, ONLY : nat, ityp, tau
use pwcom
USE kinds, only : DP
use phcom

2
PH/dynmatrix.f90
View File

@ -15,6 +15,8 @@ subroutine dynmatrix
! output.
!
#include "machine.h"
!
USE ions_base, ONLY : nat, ntyp => nsp, ityp, tau, atm
USE io_global, ONLY : stdout
USE control_flags, ONLY : iswitch, modenum, noinv
use pwcom

4
PH/elphon.f90
View File

@ -13,6 +13,8 @@ subroutine elphon
! Electron-phonon calculation from data saved in fildvscf
!
#include "machine.h"
!
USE ions_base, ONLY : nat, ntyp => nsp, ityp, tau
use pwcom
USE kinds, only : DP
use phcom
@ -293,7 +295,7 @@ subroutine elphsum
! Original routine written by Francesco Mauri
!
#include "machine.h"
USE ions_base, ONLY : nat
use pwcom
USE kinds, only : DP
use phcom

2
PH/incdrhoscf.f90
View File

@ -15,7 +15,7 @@ subroutine incdrhoscf (drhoscf, weight, ik, dbecsum, mode)
!
!
#include "machine.h"
USE ions_base, ONLY : nat
use pwcom
USE wavefunctions_module, ONLY: evc
USE kinds, only : DP

2
PH/incdrhous.f90
View File

@ -15,7 +15,7 @@ subroutine incdrhous (drhoscf, weight, ik, dbecsum, evcr, wgg, becq, &
! smooth part is computed here.
!
#include "machine.h"
USE ions_base, ONLY : ntyp => nsp, nat, ityp
use pwcom
USE kinds, only : DP
USE uspp_param, ONLY: nhm, nh

2
PH/io_pattern.f90
View File

@ -8,6 +8,8 @@
!---------------------------------------------------------------------
subroutine io_pattern (fildrho,nirr,npert,u,iflag)
!---------------------------------------------------------------------
!
USE ions_base, ONLY : nat
USE io_global, ONLY : stdout
use pwcom
USE kinds, only : DP

3
PH/localdos.f90
View File

@ -17,7 +17,8 @@ subroutine localdos (ldos, ldoss, dos_ef)
! NB: this routine works only with gamma
!
#include "machine.h"
!
USE ions_base, ONLY : nat, ityp, ntyp => nsp
use pwcom
USE wavefunctions_module, ONLY: evc, psic
USE kinds, only : DP

3
PH/newdq.f90
View File

@ -15,7 +15,8 @@ subroutine newdq (dvscf, npe)
! system and adds it to dvpsi.
!
#include "machine.h"
!
USE ions_base, ONLY : nat, ityp, ntyp => nsp
use pwcom
USE kinds, only : DP
use phcom

5
PH/phq_init.f90
View File

@ -32,14 +32,15 @@ SUBROUTINE phq_init()
! second part of the dynamical matrix.
!
!
USE ions_base, ONLY : nat, ntyp => nsp, ityp, tau
USE constants, ONLY : eps8
USE io_global, ONLY : stdout
USE io_files, ONLY : iunigk
USE pwcom
USE atom, ONLY : numeric, mesh, msh, r , rab
USE wavefunctions_module, ONLY : evc
USE kinds, ONLY : DP
USE uspp_param, ONLY : vloc_at
USE kinds, ONLY : DP
USE uspp_param, ONLY : vloc_at
USE phcom
!
IMPLICIT NONE

3
PH/phq_readin.f90
View File

@ -15,7 +15,8 @@ subroutine phq_readin
! by the self-consistent program.
!
#include "machine.h"
!
USE ions_base, ONLY : nat, ntyp => nsp
use pwcom
USE check_stop, ONLY : time_max => max_seconds
USE kinds, ONLY : DP

3
PH/phq_recover.f90
View File

@ -14,7 +14,8 @@ subroutine phq_recover
! a given iteration of a given irreducible representation
!
#include "machine.h"
!
USE ions_base, ONLY : nat
USE io_global, ONLY : stdout
use pwcom
USE kinds, ONLY : DP

2
PH/phq_setup.f90
View File

@ -43,6 +43,8 @@ subroutine phq_setup
! Oct-Nov 1998: minor stuff added (SdG)
!
#include "machine.h"
!
USE ions_base, ONLY : tau, nat, ntyp => nsp
USE io_global, ONLY : stdout
use pwcom
USE atom, ONLY : nlcc

2
PH/phq_summary.f90
View File

@ -17,6 +17,8 @@ subroutine phq_summary
! if iverbosity = 0 only a partial summary is done.
!
#include"machine.h"
!
USE ions_base, ONLY : nat, ityp, atm, tau, ntyp => nsp
USE io_global, ONLY : stdout
use pwcom
USE atom, ONLY : numeric, mesh, msh, dx, r , rab, xmin, nlcc

3
PH/psidspsi.f90
View File

@ -16,7 +16,8 @@ subroutine psidspsi (ik, uact, pdsp)
! and for each pattern u. It computes simultaneously all the bands.
!
#include "machine.h"
!
USE ions_base, ONLY : nat, ityp, ntyp => nsp
USE pwcom
USE kinds, ONLY : DP
USE wavefunctions_module, ONLY : evc

3
PH/punch_plot_e.f90
View File

@ -20,7 +20,8 @@ subroutine punch_plot_e
! in the variable fildrho given in input.
!
#include "machine.h"
!
USE ions_base, ONLY : nat, ityp, ntyp => nsp, atm, zv, tau
USE io_global, ONLY : stdout
use pwcom
USE kinds, only : DP

3
PH/punch_plot_ph.f90
View File

@ -19,7 +19,8 @@ subroutine punch_plot_ph
! a file with the name in the variable fildrho# given in input.
!
#include "machine.h"
!
USE ions_base, ONLY : nat, ityp, ntyp => nsp, atm, zv, tau
USE io_global, ONLY : stdout
use pwcom
USE kinds, only : DP

2
PH/set_drhoc.f90
View File

@ -13,7 +13,7 @@ subroutine set_drhoc (q)
! used to calculate derivatives of the core charge
!
#include "machine.h"
USE ions_base, ONLY : ntyp => nsp
use pwcom
USE parameters, ONLY: ndmx
USE atom, ONLY : numeric, nlcc, msh, r, rab, rho_atc

2
PH/solve_e.f90
View File

@ -20,6 +20,8 @@ subroutine solve_e
! e) It computes Delta rho, Delta V_{SCF} and symmetrize them
!
#include "machine.h"
!
USE ions_base, ONLY : nat
USE io_global, ONLY : stdout
USE io_files, ONLY : iunigk
use pwcom

44
PH/solve_linter.f90
View File

@ -20,31 +20,33 @@ subroutine solve_linter (irr, imode0, npe, drhoscf)
! e) It computes Delta rho, Delta V_{SCF} and symmetrize them
!
#include "machine.h"
USE io_global, ONLY: stdout
USE io_files, ONLY: iunigk
USE check_stop, ONLY: time_max => max_seconds
USE wavefunctions_module, ONLY: evc
USE constants, ONLY: degspin
USE kinds, ONLY: DP
USE control_flags, ONLY: reduce_io
USE becmod, ONLY: becp
!
USE ions_base, ONLY : nat
USE io_global, ONLY : stdout
USE io_files, ONLY : iunigk
USE check_stop, ONLY : time_max => max_seconds
USE wavefunctions_module, ONLY : evc
USE constants, ONLY : degspin
USE kinds, ONLY : DP
USE control_flags, ONLY : reduce_io
USE becmod, ONLY : becp
use pwcom
USE uspp_param, ONLY : nhm
! use phcom
use disp, ONLY : tr2_ph
USE control_ph, ONLY: iter0, niter_ph, nmix_ph, elph, &
alpha_pv, lgamma, convt, nbnd_occ, alpha_mix
USE nlcc_ph, ONLY: nlcc_any
USE units_ph, ONLY: iudrho, lrdrho, iudwf, lrdwf, iubar, lrbar, &
iuwfc, lrwfc, iunrec, iudvscf
USE output, ONLY: fildrho, fildvscf
USE phus, ONLY: int1, int2, int3
USE efield, ONLY: epsilon, zstareu, zstarue, zstareu0, zstarue0
USE dynmat, ONLY: dyn, dyn00
USE eqv, ONLY: dvpsi, dpsi, evq
USE qpoint, ONLY: npwq, igkq, nksq
USE partial, ONLY: comp_irr, done_irr, ifat
USE modes, ONLY: npert, u
USE control_ph, ONLY : iter0, niter_ph, nmix_ph, elph, &
alpha_pv, lgamma, convt, nbnd_occ, alpha_mix
USE nlcc_ph, ONLY : nlcc_any
USE units_ph, ONLY : iudrho, lrdrho, iudwf, lrdwf, iubar, lrbar, &
iuwfc, lrwfc, iunrec, iudvscf
USE output, ONLY : fildrho, fildvscf
USE phus, ONLY : int1, int2, int3
USE efield, ONLY : epsilon, zstareu, zstarue, zstareu0, zstarue0
USE dynmat, ONLY : dyn, dyn00
USE eqv, ONLY : dvpsi, dpsi, evq
USE qpoint, ONLY : npwq, igkq, nksq
USE partial, ONLY : comp_irr, done_irr, ifat
USE modes, ONLY : npert, u
!
implicit none

3
PH/sym_and_write_zue.f90
View File

@ -13,7 +13,8 @@ subroutine sym_and_write_zue
! and write them on iudyn and standard output
!
#include "machine.h"
!
USE ions_base, ONLY : nat, zv, ityp
USE io_global, ONLY : stdout
use pwcom
USE kinds, only : DP

3
PH/zstar_eu.f90
View File

@ -13,7 +13,8 @@ subroutine zstar_eu
! epsil =.true. is needed for this calculation to be meaningful
!
#include "machine.h"
!
USE ions_base, ONLY : nat, zv, ityp
USE io_global, ONLY : stdout
USE io_files, ONLY: iunigk
use pwcom

1
PH/zstar_eu_us.f90
View File

@ -7,6 +7,7 @@ subroutine zstar_eu_us
!
#include "machine.h"
!
USE ions_base, ONLY : nat
USE kinds, only : DP
USE wavefunctions_module, ONLY : evc
USE io_files, ONLY: iunigk

2
PP/bands.f90
View File

@ -102,7 +102,7 @@ subroutine punch_band (filband)
use para, only: me
#endif
use atom
use basis
USE ions_base, ONLY : nat, ityp, ntyp => nsp
use cell_base
use constants, only: rytoev
use gvect

2
PP/chdens.f90
View File

@ -19,7 +19,7 @@ program chdens
USE parameters, ONLY : ntypx
use constants, only: pi, fpi
use cell_base
use basis
USE ions_base, ONLY : nat, ityp, atm, ntyp => nsp, tau, zv
use char
use lsda_mod, only: nspin
use gvect

4
PP/efg.f90
View File

@ -77,7 +77,7 @@ subroutine do_efg(Q)
use gvect, only: nr1,nr2,nr3,nrx1,nrx2,nrx3,nrxx,&
g,gg,nl,gstart,ngm !gvectors and parameters for the FFT
use cell_base , only: at,bg !parameters of the cell
use basis , only : nat, atm, tau, ityp, zv !coordinates of the atoms
USE ions_base, ONLY : nat, atm, tau, ityp, zv
use symme , only: nsym, s, irt
implicit none
@ -261,7 +261,7 @@ subroutine efg_correction(efg_corr_tens)
use gvect, only: g,ngm,ecutwfc
use klist, only: nks, xk, wk
use cell_base, only: tpiba2
use basis, only: nat, ntyp,ityp
USE ions_base, ONLY : nat, ityp, ntyp => nsp
use wvfct, only:npwx, nbnd, npw, igk, g2kin
use wavefunctions_module, only: evc
use paw, only: paw_vkb, paw_becp, paw_nkb, aephi, psphi, paw_nh, paw_nhtol, &

12
PP/local_dos.f90
View File

@ -5,6 +5,7 @@
! in the root directory of the present distribution,
! or http://www.gnu.org/copyleft/gpl.txt .
!
#include "machine.h"
!
!--------------------------------------------------------------------
subroutine local_dos (iflag, lsign, kpoint, kband, emin, emax, dos)
@ -17,10 +18,9 @@ subroutine local_dos (iflag, lsign, kpoint, kband, emin, emax, dos)
! (only for metals with fermi spreading)
! iflag=3: calculates the integral of local dos from emin to emax
!
#include "machine.h"
USE kinds, only: DP
USE kinds, ONLY : DP
USE cell_base, ONLY : omega, tpiba2
USE basis, ONLY : nat, ntyp, ityp
USE ions_base, ONLY : nat, ntyp => nsp, ityp
USE ener, ONLY : ef
USE gvect, ONLY : nr1, nr2, nr3, nrx1, nrx2, nrx3, nrxx, &
ngm, g, ecutwfc
@ -34,10 +34,10 @@ subroutine local_dos (iflag, lsign, kpoint, kband, emin, emax, dos)
USE uspp_param, ONLY : nh, tvanp
USE wavefunctions_module, ONLY : evc, psic
USE wvfct, ONLY : nbnd, npwx, npw, igk, wg, et, g2kin, &
gamma_only
USE io_files, ONLY: iunwfc, nwordwfc
gamma_only
USE io_files, ONLY : iunwfc, nwordwfc
#ifdef __PARA
use mp, only: mp_bcast
USE mp, ONLY : mp_bcast
#endif
implicit none
!

3
PP/poormanwannier.f90
View File

@ -76,7 +76,8 @@ subroutine projection (first_band, last_band)
USE io_global, ONLY : stdout
use atom
use basis
USE ions_base, ONLY : nat, ityp
use basis, ONLY : natomwfc
USE cell_base
use constants, only: rytoev
use gvect

3
PP/projwfc.f90
View File

@ -124,7 +124,8 @@ subroutine projwave (io_choice,Emin, Emax, DeltaE, smoothing)
#include "machine.h"
USE io_global, ONLY : stdout
use atom
use basis
USE ions_base, ONLY : nat, ityp, atm, ntyp => nsp
USE basis, ONLY : natomwfc
use cell_base
use constants, only: rytoev
use gvect

2
PP/pw2casino.f90
View File

@ -59,7 +59,7 @@ subroutine compute_casino
use kinds, ONLY: DP
use atom, only: zmesh
use basis, only: nat, ntyp, ityp, tau, zv
USE ions_base, ONLY : nat, ntyp => nsp, ityp, tau, zv
use cell_base, only: omega, alat, tpiba2, at, bg
use char, only: title
use constants, only: tpi

24
PW/add_efield.f90
View File

@ -12,6 +12,7 @@
! (See Bengtsson PRB 59, 12 301 (1999) and
! Meyer and Vanderbilt, PRB 63, 205426 (2001).)
!
#include "machine.h"
!
!--------------------------------------------------------------------------
subroutine add_efield(rho,vpoten,etotefield)
@ -34,18 +35,17 @@
! band energy is subtracted by deband.
!
!
#include "machine.h"
USE kinds, ONLY : DP
USE constants, ONLY: fpi
USE basis, ONLY : nat, ityp, zv
USE cell_base, ONLY : alat, bg, omega
USE extfield, ONLY: tefield, dipfield, edir, eamp, emaxpos, eopreg, &
forcefield
USE force_mod, ONLY: lforce
USE gvect, ONLY: nr1, nr2, nr3, nrx1, nrx2, nrx3, nrxx
USE io_global, ONLY : stdout
USE control_flags, ONLY: mixing_beta
USE lsda_mod, ONLY: nspin
USE kinds, ONLY : DP
USE constants, ONLY : fpi
USE ions_base, ONLY : nat, ityp, zv
USE cell_base, ONLY : alat, bg, omega
USE extfield, ONLY : tefield, dipfield, edir, eamp, emaxpos, &
eopreg, forcefield
USE force_mod, ONLY : lforce
USE gvect, ONLY : nr1, nr2, nr3, nrx1, nrx2, nrx3, nrxx
USE io_global, ONLY : stdout
USE control_flags, ONLY : mixing_beta
USE lsda_mod, ONLY : nspin
#ifdef __PARA
USE mp_global, ONLY : intra_image_comm
use para

2
PW/add_vuspsi.f90
View File

@ -25,7 +25,7 @@ SUBROUTINE add_vuspsi( lda, n, m, psi, hpsi )
!
!
USE kinds, ONLY : DP
USE basis, ONLY : nat, ntyp, ityp
USE ions_base, ONLY : nat, ntyp => nsp, ityp
USE lsda_mod, ONLY : current_spin
USE wvfct, ONLY : gamma_only
USE uspp, ONLY : vkb, nkb, deeq

26
PW/addusdens.f90
View File

@ -5,6 +5,7 @@
! in the root directory of the present distribution,
! or http://www.gnu.org/copyleft/gpl.txt .
!
#include "machine.h"
!
!----------------------------------------------------------------------
subroutine addusdens
@ -13,18 +14,19 @@ subroutine addusdens
! This routine adds to the charge density the part which is due to
! the US augmentation.
!
#include "machine.h"
USE kinds, ONLY: DP
USE basis, ONLY : nat, ntyp, ityp
USE gvect, ONLY: nr1, nr2, nr3, nrx1, nrx2, nrx3, nrxx, ngm, &
nl, nlm, gg, g, eigts1, eigts2, eigts3, ig1, ig2, ig3
USE lsda_mod, ONLY: nspin
USE scf, ONLY: rho
USE us, ONLY : okvan
USE uspp, ONLY: becsum
USE uspp_param, ONLY : lmaxq, tvanp, nh
USE wvfct, ONLY: gamma_only
USE wavefunctions_module, ONLY : psic
USE kinds, ONLY : DP
USE ions_base, ONLY : nat, ntyp => nsp, ityp
USE gvect, ONLY : nr1, nr2, nr3, nrx1, nrx2, nrx3, nrxx, &
ngm, nl, nlm, gg, g, eigts1, eigts2, &
eigts3, ig1, ig2, ig3
USE lsda_mod, ONLY : nspin
USE scf, ONLY : rho
USE us, ONLY : okvan
USE uspp, ONLY : becsum
USE uspp_param, ONLY : lmaxq, tvanp, nh
USE wvfct, ONLY : gamma_only
USE wavefunctions_module, ONLY : psic
!
implicit none
!
! here the local variables

24
PW/addusforce.f90
View File

@ -5,6 +5,7 @@
! in the root directory of the present distribution,
! or http://www.gnu.org/copyleft/gpl.txt .
!
#include "machine.h"
!
!----------------------------------------------------------------------
subroutine addusforce (forcenl)
@ -14,19 +15,20 @@ subroutine addusforce (forcenl)
! to the dependence of the Q function on the atomic position.
! On output: the contribution is added to forcenl
!
#include "machine.h"
USE kinds, ONLY: DP
USE basis, ONLY : nat, ntyp, ityp
USE cell_base, ONLY: omega, tpiba
USE gvect, ONLY: nr1, nr2, nr3, nrx1, nrx2, nrx3, nrxx, ngm, &
nl, nlm, gg, g, eigts1, eigts2, eigts3, ig1, ig2, ig3
USE lsda_mod, ONLY: nspin
USE scf, ONLY: vr, vltot
USE us, ONLY : okvan
USE uspp, ONLY : becsum
USE kinds, ONLY : DP
USE ions_base, ONLY : nat, ntyp => nsp, ityp
USE cell_base, ONLY : omega, tpiba
USE gvect, ONLY : nr1, nr2, nr3, nrx1, nrx2, nrx3, nrxx, ngm, &
nl, nlm, gg, g, eigts1, eigts2, eigts3, ig1, ig2, ig3
USE lsda_mod, ONLY : nspin
USE scf, ONLY : vr, vltot
USE us, ONLY : okvan
USE uspp, ONLY : becsum
USE uspp_param, ONLY : lmaxq, tvanp, nh, nhm
USE wvfct, ONLY: gamma_only
USE wvfct, ONLY : gamma_only
!
implicit none
!
real(kind=DP) :: forcenl (3, nat)
! local variables
integer :: ig, ir, dim, nt, ih, jh, ijh, ipol, is, na

24
PW/addusstress.f90
View File

@ -5,6 +5,7 @@
! in the root directory of the present distribution,
! or http://www.gnu.org/copyleft/gpl.txt .
!
#include "machine.h"
!----------------------------------------------------------------------
subroutine addusstres (sigmanlc)
!----------------------------------------------------------------------
@ -12,19 +13,20 @@ subroutine addusstres (sigmanlc)
! This routine computes the part of the atomic force which is due
! to the dependence of the Q function on the atomic position.
!
#include "machine.h"
USE kinds, ONLY: DP
USE basis, ONLY : nat, ntyp, ityp
USE cell_base, ONLY: omega, tpiba
USE gvect, ONLY: nr1, nr2, nr3, nrx1, nrx2, nrx3, nrxx, ngm, &
nl, nlm, gg, g, eigts1, eigts2, eigts3, ig1, ig2, ig3
USE lsda_mod, ONLY: nspin
USE scf, ONLY: vr, vltot
USE us, ONLY : okvan
USE uspp, ONLY : becsum
USE kinds, ONLY : DP
USE ions_base, ONLY : nat, ntyp => nsp, ityp
USE cell_base, ONLY : omega, tpiba
USE gvect, ONLY : nr1, nr2, nr3, nrx1, nrx2, nrx3, nrxx, ngm, &
nl, nlm, gg, g, eigts1, eigts2, eigts3, ig1, ig2, ig3
USE lsda_mod, ONLY : nspin
USE scf, ONLY : vr, vltot
USE us, ONLY : okvan
USE uspp, ONLY : becsum
USE uspp_param, ONLY : lmaxq, tvanp, nh, nhm
USE wvfct, ONLY: gamma_only
USE wvfct, ONLY : gamma_only
!
implicit none
!
real(kind=DP) :: sigmanlc (3, 3)
! the nonlocal stress

11
PW/allocate_locpot.f90
View File

@ -5,6 +5,7 @@
! in the root directory of the present distribution,
! or http://www.gnu.org/copyleft/gpl.txt .
!
#include "machine.h"
!
!-----------------------------------------------------------------------
subroutine allocate_locpot
@ -13,12 +14,12 @@ subroutine allocate_locpot
! dynamical allocation of arrays:
! local potential for each kind of atom, structure factor
!
#include "machine.h"
USE basis, ONLY: ntyp, nat
USE vlocal, ONLY: vloc, strf
USE gvect, ONLY: eigts1, eigts2, eigts3, nr1, nr2, nr3, ngm, ngl
USE ions_base, ONLY : nat, ntyp => nsp
USE vlocal, ONLY : vloc, strf
USE gvect, ONLY : eigts1, eigts2, eigts3, nr1, nr2, nr3, ngm, ngl
!
implicit none
!
allocate (vloc( ngl, ntyp))
allocate (strf( ngm, ntyp))

34
PW/allocate_nlpot.f90
View File

@ -5,6 +5,8 @@
! in the root directory of the present distribution,
! or http://www.gnu.org/copyleft/gpl.txt .
!
#include "machine.h"
!
!-----------------------------------------------------------------------
subroutine allocate_nlpot
!-----------------------------------------------------------------------
@ -22,22 +24,22 @@ subroutine allocate_nlpot
! nhm ! maximum number of beta functions
!
!
#include "machine.h"
USE parameters, ONLY: nbrx, nchix
USE pseud, ONLY: lmax, lloc
USE basis, ONLY: ntyp, nat, ityp
USE cell_base, ONLY: tpiba2
USE cellmd,ONLY: cell_factor
USE gvect, ONLY: ngm, gcutm, ecutwfc, g
USE klist, ONLY: xk, wk, ngk, nks, nkstot, xqq
USE lsda_mod, ONLY: nspin
USE ldaU, ONLY: Hubbard_lmax, ns, nsnew
USE wvfct, ONLY: npwx, npw, igk, igk_l2g, g2kin
USE us, ONLY: qrad, tab, tab_at, dq, nqx, nqxq
USE uspp, ONLY: indv, nhtol, nhtolm, qq, dvan, deeq, vkb, nkb, nhtoj, &
becsum, qq_so, dvan_so
USE uspp_param, ONLY: lmaxq, lmaxkb, lll, nbeta, nh, nhm
USE spin_orb, ONLY: lspinorb, fcoef
USE parameters, ONLY : nbrx, nchix
USE pseud, ONLY : lmax, lloc
USE ions_base, ONLY : nat, ntyp => nsp, ityp
USE cell_base, ONLY : tpiba2
USE cellmd, ONLY : cell_factor
USE gvect, ONLY : ngm, gcutm, ecutwfc, g
USE klist, ONLY : xk, wk, ngk, nks, nkstot, xqq
USE lsda_mod, ONLY : nspin
USE ldaU, ONLY : Hubbard_lmax, ns, nsnew
USE wvfct, ONLY : npwx, npw, igk, igk_l2g, g2kin
USE us, ONLY : qrad, tab, tab_at, dq, nqx, nqxq
USE uspp, ONLY : indv, nhtol, nhtolm, qq, dvan, deeq, vkb, nkb, &
nhtoj, becsum, qq_so, dvan_so
USE uspp_param, ONLY : lmaxq, lmaxkb, lll, nbeta, nh, nhm
USE spin_orb, ONLY : lspinorb, fcoef
!
implicit none
!
! a few local variables

29
PW/atomic_rho.f90
View File

@ -5,6 +5,8 @@
! in the root directory of the present distribution,
! or http://www.gnu.org/copyleft/gpl.txt .
!
#include "machine.h"
!
!-----------------------------------------------------------------------
subroutine atomic_rho (rhoa, nspina)
!-----------------------------------------------------------------------
@ -24,20 +26,21 @@ subroutine atomic_rho (rhoa, nspina)
! the total charge only could be needed, even in a LSDA calculation.
!
!
#include "machine.h"
USE kinds, ONLY: DP
USE io_global, ONLY : stdout
USE atom, ONLY: r, rab, msh, rho_at
USE basis, ONLY: ntyp
USE cell_base, ONLY: tpiba, omega
USE gvect, ONLY: ngm, ngl, nrxx, nr1, nr2, nr3, nrx1, nrx2, nrx3, &
gstart, nl, nlm, gl, igtongl
USE lsda_mod, ONLY: starting_magnetization, lsda
USE vlocal, ONLY: strf
USE wvfct, ONLY: gamma_only
USE wavefunctions_module, ONLY : psic
USE noncollin_module, ONLY: angle1, angle2
USE kinds, ONLY : DP
USE io_global, ONLY : stdout
USE atom, ONLY : r, rab, msh, rho_at
USE ions_base, ONLY : ntyp => nsp
USE cell_base, ONLY : tpiba, omega
USE gvect, ONLY : ngm, ngl, nrxx, nr1, nr2, nr3, nrx1, nrx2, &
nrx3, gstart, nl, nlm, gl, igtongl
USE lsda_mod, ONLY : starting_magnetization, lsda
USE vlocal, ONLY : strf
USE wvfct, ONLY : gamma_only
USE wavefunctions_module, ONLY : psic
USE noncollin_module, ONLY : angle1, angle2
!
implicit none
!
integer :: nspina
! the number of spin polarizations
real(kind=DP) :: rhoa (nrxx, nspina)

26
PW/atomic_wfc.f90
View File

@ -5,6 +5,7 @@
! in the root directory of the present distribution,
! or http://www.gnu.org/copyleft/gpl.txt .
!
#include "machine.h"
!
!-----------------------------------------------------------------------
subroutine atomic_wfc (ik, wfcatom)
@ -13,19 +14,20 @@ subroutine atomic_wfc (ik, wfcatom)
! This routine computes the superposition of atomic wavefunctions for a
! given k-point.
!
#include "machine.h"
USE kinds, ONLY: DP
USE parameters, ONLY: nchix
USE atom, ONLY: nchi, lchi, chi, oc, r, rab, msh
USE constants, ONLY: tpi, fpi
USE cell_base, ONLY: omega, tpiba
USE basis, ONLY: nat, ntyp, natomwfc, ityp, tau
USE gvect, ONLY: ig1, ig2, ig3, eigts1, eigts2, eigts3, g
USE klist, ONLY: xk
USE wvfct, ONLY: npwx, npw, nbnd, igk
USE us, ONLY: tab_at, dq
USE kinds, ONLY : DP
USE parameters, ONLY : nchix
USE atom, ONLY : nchi, lchi, chi, oc, r, rab, msh
USE constants, ONLY : tpi, fpi
USE cell_base, ONLY : omega, tpiba
USE ions_base, ONLY : nat, ntyp => nsp, ityp, tau
USE basis, ONLY : natomwfc
USE gvect, ONLY : ig1, ig2, ig3, eigts1, eigts2, eigts3, g
USE klist, ONLY : xk
USE wvfct, ONLY : npwx, npw, nbnd, igk
USE us, ONLY : tab_at, dq
!
implicit none
!
integer :: ik
! input: k-point
complex(kind=DP) :: wfcatom (npwx, natomwfc) ! output: atomic wavefunctions

22
PW/bfgs.f90
View File

@ -15,17 +15,17 @@ SUBROUTINE bfgs()
! ... minimization
! ... this version saves data at each iteration
!
USE kinds, ONLY : DP
USE cell_base, ONLY : alat
USE basis, ONLY : nat, tau
USE force_mod, ONLY : force
USE control_flags, ONLY : conv_ions, upscale, imix, tr2, ethr, istep
USE relax, ONLY : restart_bfgs, epse, epsf, starting_diag_threshold, &
starting_scf_threshold, dtau_ref
USE ener, ONLY : etot
USE klist, ONLY : nelec
USE io_global, ONLY : stdout
USE io_files, ONLY : prefix
USE kinds, ONLY : DP
USE cell_base, ONLY : alat
USE ions_base, ONLY : nat, tau
USE force_mod, ONLY : force
USE control_flags, ONLY : conv_ions, upscale, imix, tr2, ethr, istep
USE relax, ONLY : restart_bfgs, epse, epsf, starting_diag_threshold, &
starting_scf_threshold, dtau_ref
USE ener, ONLY : etot
USE klist, ONLY : nelec
USE io_global, ONLY : stdout
USE io_files, ONLY : prefix
!
IMPLICIT NONE
!

136
PW/bp_c_phase.f90
View File

@ -134,7 +134,7 @@
!# #!
!##############################################################################!
#include "machine.h"
!======================================================================!
@ -145,25 +145,23 @@ SUBROUTINE c_phase
! Geometric phase calculation along a strip of nppstr k-points
! averaged over a 2D grid of nkort k-points ortogonal to nppstr
#include "machine.h"
! --- Make use of the module with common information ---
USE kinds, ONLY: DP
USE parameters, ONLY: nbrx
USE io_global, ONLY: stdout
USE io_files, ONLY: iunwfc, nwordwfc
USE basis, ONLY: nat, ntyp, ityp, tau, zv, atm
USE cell_base, ONLY: at, alat, tpiba, omega, tpiba2
USE constants, ONLY: pi, tpi
USE gvect, ONLY: ngm, nr1, nr2, nr3, nrx1, nrx2, nrx3, ecutwfc, &
g, gcutm
USE uspp, ONLY: nkb, vkb
USE uspp_param, ONLY: lmaxq, nh, nhm
USE lsda_mod, ONLY: nspin
USE klist, ONLY: nelec, degauss, nks, xk, wk
USE wvfct, ONLY: npwx, npw, nbnd
USE wavefunctions_module, ONLY : evc
USE bp, ONLY: gdir, nppstr
USE kinds, ONLY : DP
USE parameters, ONLY : nbrx
USE io_global, ONLY : stdout
USE io_files, ONLY : iunwfc, nwordwfc
USE ions_base, ONLY : nat, ntyp => nsp, ityp, tau, zv, atm
USE cell_base, ONLY : at, alat, tpiba, omega, tpiba2
USE constants, ONLY : pi, tpi
USE gvect, ONLY : ngm, nr1, nr2, nr3, nrx1, nrx2, nrx3, &
ecutwfc, g, gcutm
USE uspp, ONLY : nkb, vkb
USE uspp_param, ONLY : lmaxq, nh, nhm
USE lsda_mod, ONLY : nspin
USE klist, ONLY : nelec, degauss, nks, xk, wk
USE wvfct, ONLY : npwx, npw, nbnd
USE wavefunctions_module, ONLY : evc
USE bp, ONLY : gdir, nppstr
! --- Avoid implicit definitions ---
IMPLICIT NONE
@ -219,56 +217,56 @@ SUBROUTINE c_phase
INTEGER :: nstring
INTEGER :: nt
LOGICAL :: lodd
REAL(dp) :: dk(3)
REAL(dp) :: dkmod
REAL(dp) :: el_loc
REAL(dp) :: eps
REAL(dp) :: fac
REAL(dp) :: g2kin_bp(npwx)
REAL(dp) :: gpar(3)
REAL(dp) :: gtr(3)
REAL(dp) :: gvec
REAL(dp) :: ln(-nr1:nr1,-nr2:nr2,-nr3:nr3)
REAL(dp), ALLOCATABLE :: loc_k(:)
REAL(dp) , ALLOCATABLE :: pdl_elec(:)
REAL(dp) :: pdl_elec_dw
REAL(dp) :: pdl_elec_tot
REAL(dp) :: pdl_elec_up
REAL(dp) :: pdl_ion(nat)
REAL(dp) :: pdl_ion_dw
REAL(dp) :: pdl_ion_tot
REAL(dp) :: pdl_ion_up
REAL(dp) :: pdl_tot
REAL(dp) , ALLOCATABLE :: phik(:)
REAL(dp) :: phidw
REAL(dp) :: phiup
REAL(dp) :: rmod
REAL(dp) :: qrad_dk(nbrx,nbrx,lmaxq,ntyp)
REAL(dp) :: upol(3)
REAL(dp) :: weight
REAL(dp), ALLOCATABLE :: wstring(:)
REAL(dp) :: ylm_dk(lmaxq*lmaxq)
REAL(dp) :: zeta_mod
COMPLEX(dp) :: aux(ngm)
COMPLEX(dp) :: aux0(ngm)
COMPLEX(dp) :: becp0(nkb,nbnd)
COMPLEX(dp) :: becp_bp(nkb,nbnd)
COMPLEX(dp) :: cdet(2)
COMPLEX(dp) :: cdwork(nbnd)
COMPLEX(dp) :: cave
COMPLEX(dp) :: cave_dw
COMPLEX(dp) :: cave_up
COMPLEX(dp) , ALLOCATABLE :: cphik(:)
COMPLEX(dp) :: det
COMPLEX(dp) :: dtheta
COMPLEX(dp) :: mat(nbnd,nbnd)
COMPLEX(dp) :: pref
COMPLEX(dp) :: psi(npwx,nbnd)
COMPLEX(dp) :: q_dk(nhm,nhm,ntyp)
COMPLEX(dp) :: struc(nat)
COMPLEX(dp) :: theta0
COMPLEX(dp) :: ZDOTC
COMPLEX(dp) :: zeta
REAL(KIND=DP) :: dk(3)
REAL(KIND=DP) :: dkmod
REAL(KIND=DP) :: el_loc
REAL(KIND=DP) :: eps
REAL(KIND=DP) :: fac
REAL(KIND=DP) :: g2kin_bp(npwx)
REAL(KIND=DP) :: gpar(3)
REAL(KIND=DP) :: gtr(3)
REAL(KIND=DP) :: gvec
REAL(KIND=DP) :: ln(-nr1:nr1,-nr2:nr2,-nr3:nr3)
REAL(KIND=DP), ALLOCATABLE :: loc_k(:)
REAL(KIND=DP) , ALLOCATABLE :: pdl_elec(:)
REAL(KIND=DP) :: pdl_elec_dw
REAL(KIND=DP) :: pdl_elec_tot
REAL(KIND=DP) :: pdl_elec_up
REAL(KIND=DP) :: pdl_ion(nat)
REAL(KIND=DP) :: pdl_ion_dw
REAL(KIND=DP) :: pdl_ion_tot
REAL(KIND=DP) :: pdl_ion_up
REAL(KIND=DP) :: pdl_tot
REAL(KIND=DP) , ALLOCATABLE :: phik(:)
REAL(KIND=DP) :: phidw
REAL(KIND=DP) :: phiup
REAL(KIND=DP) :: rmod
REAL(KIND=DP) :: qrad_dk(nbrx,nbrx,lmaxq,ntyp)
REAL(KIND=DP) :: upol(3)
REAL(KIND=DP) :: weight
REAL(KIND=DP), ALLOCATABLE :: wstring(:)
REAL(KIND=DP) :: ylm_dk(lmaxq*lmaxq)
REAL(KIND=DP) :: zeta_mod
COMPLEX(KIND=DP) :: aux(ngm)
COMPLEX(KIND=DP) :: aux0(ngm)
COMPLEX(KIND=DP) :: becp0(nkb,nbnd)
COMPLEX(KIND=DP) :: becp_bp(nkb,nbnd)
COMPLEX(KIND=DP) :: cdet(2)
COMPLEX(KIND=DP) :: cdwork(nbnd)
COMPLEX(KIND=DP) :: cave
COMPLEX(KIND=DP) :: cave_dw
COMPLEX(KIND=DP) :: cave_up
COMPLEX(KIND=DP) , ALLOCATABLE :: cphik(:)
COMPLEX(KIND=DP) :: det
COMPLEX(KIND=DP) :: dtheta
COMPLEX(KIND=DP) :: mat(nbnd,nbnd)
COMPLEX(KIND=DP) :: pref
COMPLEX(KIND=DP) :: psi(npwx,nbnd)
COMPLEX(KIND=DP) :: q_dk(nhm,nhm,ntyp)
COMPLEX(KIND=DP) :: struc(nat)
COMPLEX(KIND=DP) :: theta0
COMPLEX(KIND=DP) :: ZDOTC
COMPLEX(KIND=DP) :: zeta
! ------------------------------------------------------------------------- !

6
PW/bp_calc_btq.f90
View File

@ -7,17 +7,19 @@
! Rydberg atomic units are used.
!
use atom, only: r, rab, dx
use basis, only: ntyp
USE ions_base, ONLY : ntyp => nsp
use cell_base, only: omega
USE parameters, only: ndmx, nbrx
USE kinds, only: DP
use constants, only: fpi
USE uspp_param, only: lmaxq, qfunc, qfcoef, nqf, rinner, lll, &
nbeta, kkbeta, tvanp
!
implicit none
!
integer :: ik, msh_bp, i, np, m, k, l
integer :: n,idbes,ilmin,ilmax,iv,jv
real(DP) :: jl(ndmx), ql, sum, jlp1(ndmx), aux(ndmx), &
real(kind=DP) :: jl(ndmx), ql, sum, jlp1(ndmx), aux(ndmx), &
qr_k(nbrx,nbrx,lmaxq,ntyp)
! declaration readvan quantities

2
PW/bp_qvan3.f90
View File

@ -5,7 +5,7 @@
!
! calculate qg = SUM_LM (-I)^L AP(LM,iv,jv) YR_LM QRAD(iv,jv,L,is)
USE kinds, ONLY: DP
USE basis, ONLY: ntyp
USE ions_base, ONLY : ntyp => nsp
USE us, ONLY: dq, qrad
USE uspp_param, ONLY: lmaxq, nbrx
USE uspp, ONLY: nlx, lpl, lpx, ap, indv, nhtol, nhtolm

74
PW/ccalbec.f90
View File

@ -1,46 +1,60 @@
!
! Copyright (C) 2001 PWSCF group
! Copyright (C) 2001-2004 PWSCF 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 .
!
#include "machine.h"
!
#define ZERO ( 0.D0, 0.D0 )
#define ONE ( 1.D0, 0.D0 )
!
!-----------------------------------------------------------------------
subroutine ccalbec (nkb, npwx, npw, nbnd, bec, vkb, psi)
SUBROUTINE ccalbec( nkb, npwx, npw, nbnd, bec, vkb, psi )
!-----------------------------------------------------------------------
!
! This subroutine computes the dot product of the beta functions
! and the wavefunctions, and save them in the array bec.
!
#include "machine.h"
USE kinds, only: DP
implicit none
USE kinds, ONLY : DP
USE wvfct, ONLY : gamma_only
USE gvect, ONLY : gstart
!
! here the dummy variables
IMPLICIT NONE
!
integer :: nkb, npwx, npw, nbnd
! input: the total number of beta functions
! input: the maximum number of plane waves
! input: the length of the vectors
! input: the number of bands
complex(kind=DP) :: vkb (npwx,nkb), psi (npwx,nbnd), bec (nkb,nbnd)
! input: the FT of the beta functions
! input: the wavefunctions
! output: dot product of the beta and the wavefunctions
complex(kind=DP) :: alpha, beta
! ... here the dummy variables
!
if (nkb.eq.0) return
call start_clock ('ccalbec')
alpha= (1.d0, 0.d0)
beta = (0.d0, 0.d0)
call ZGEMM ('C', 'N', nkb, nbnd, npw, alpha, vkb, npwx, psi, &
npwx, beta, bec, nkb)
#ifdef __PARA
call reduce (2 * nkb * nbnd, bec)
#endif
call stop_clock ('ccalbec')
return
end subroutine ccalbec
INTEGER :: nkb, npwx, npw, nbnd
! input: the total number of beta functions
! input: the maximum number of plane waves
! input: the length of the vectors
! input: the number of bands
COMPLEX(KIND=DP) :: vkb(npwx,nkb), psi(npwx,nbnd), bec(nkb,nbnd)
! input: the FT of the beta functions
! input: the wavefunctions
! output: dot product of the beta and the wavefunctions
!
!
IF ( nkb == 0 ) RETURN
!
CALL start_clock( 'ccalbec' )
!
IF ( gamma_only ) THEN
!
CALL pw_gemm( 'Y', nkb, nbnd, npw, vkb, npwx, psi, npwx, bec, nkb )
!
ELSE
!
CALL ZGEMM( 'C', 'N', nkb, nbnd, npw, ONE, &
vkb, npwx, psi, npwx, ZERO, bec, nkb )
!
CALL reduce( 2 * nkb * nbnd, bec )
!
END IF
!
CALL stop_clock( 'ccalbec' )
!
RETURN
!
END SUBROUTINE ccalbec

14
PW/compute_dip.f90
View File

@ -12,14 +12,14 @@ subroutine compute_dip(rho, dip, dipion, z0)
! the electric field. (This routine is called only if tefield is true)
! The direction is the reciprocal lattice vector bg(.,edir)
!
USE io_global, ONLY : stdout
USE kinds, ONLY: DP
USE constants, ONLY: fpi
USE basis, ONLY : nat, ityp, tau, zv
USE io_global, ONLY : stdout
USE kinds, ONLY : DP
USE constants, ONLY : fpi
USE ions_base, ONLY : nat, ityp, tau, zv
USE cell_base, ONLY : alat, at, bg, omega
USE gvect, ONLY: nr1, nr2, nr3, nrx1, nrx2, nrx3, nrxx
USE lsda_mod, ONLY: nspin
USE extfield, ONLY: edir
USE gvect, ONLY : nr1, nr2, nr3, nrx1, nrx2, nrx3, nrxx
USE lsda_mod, ONLY : nspin
USE extfield, ONLY : edir
#ifdef __PARA
use para
#endif

16
PW/constraints_module.f90
View File

@ -72,8 +72,8 @@ MODULE constraints_module
! ... Dario Alfe 1997 and Carlo Sbraccia 2004
!
USE constants, ONLY : eps32
USE cell_base, ONLY : alat
USE basis, ONLY : nat, tau
USE cell_base, ONLY : alat
USE ions_base, ONLY : nat, tau
!
IMPLICIT NONE
!
@ -145,8 +145,8 @@ MODULE constraints_module
!
USE io_global, ONLY : stdout
USE constants, ONLY : eps16
USE cell_base, ONLY : alat
USE basis, ONLY : nat, ityp, tau, atm
USE cell_base, ONLY : alat
USE ions_base, ONLY : nat, ityp, tau, atm
!
IMPLICIT NONE
!
@ -245,8 +245,8 @@ MODULE constraints_module
!
USE io_global, ONLY : stdout
USE constants, ONLY : eps16, eps32
USE basis, ONLY : nat
USE cell_base, ONLY : at, bg
USE ions_base, ONLY : nat
USE cell_base, ONLY : at, bg
USE force_mod, ONLY : force
USE symme, ONLY : s, nsym, irt
!
@ -338,8 +338,8 @@ MODULE constraints_module
! ... square modulus.
!
USE constants, ONLY : eps32
USE cell_base, ONLY : alat
USE basis, ONLY : nat, tau
USE cell_base, ONLY : alat
USE ions_base, ONLY : nat, tau
!
IMPLICIT NONE
!

23
PW/dndepsilon.f90
View File

@ -5,6 +5,8 @@
! in the root directory of the present distribution,
! or http://www.gnu.org/copyleft/gpl.txt .
!
#include "machine.h"
!
!-----------------------------------------------------------------------
subroutine dndepsilon ( dns,ldim,ipol,jpol )
!-----------------------------------------------------------------------
@ -12,16 +14,17 @@ subroutine dndepsilon ( dns,ldim,ipol,jpol )
! respect to the strain epsilon(ipol,jpol) used to obtain the hubbard
! contribution to the internal stres tensor.
!
#include "machine.h"
USE kinds, ONLY: DP
USE wavefunctions_module, ONLY: evc
USE atom, ONLY: nchi, lchi, oc
USE basis, ONLY: nat, natomwfc, ityp
USE klist, ONLY: nks, xk
USE ldaU, ONLY: swfcatom, Hubbard_l, Hubbard_U, Hubbard_alpha
USE lsda_mod, ONLY: lsda, nspin, current_spin, isk
USE wvfct, ONLY: nbnd, npwx, npw, igk, wg
USE uspp, ONLY: nkb, vkb
USE kinds, ONLY : DP
USE wavefunctions_module, ONLY : evc
USE atom, ONLY : nchi, lchi, oc
USE ions_base, ONLY : nat, ityp
USE basis, ONLY : natomwfc
USE klist, ONLY : nks, xk
USE ldaU, ONLY : swfcatom, Hubbard_l, &
Hubbard_U, Hubbard_alpha
USE lsda_mod, ONLY : lsda, nspin, current_spin, isk
USE wvfct, ONLY : nbnd, npwx, npw, igk, wg
USE uspp, ONLY : nkb, vkb
use becmod
use io_files
#ifdef __PARA

21
PW/dndtau.f90
View File

@ -5,6 +5,8 @@
! in the root directory of the present distribution,
! or http://www.gnu.org/copyleft/gpl.txt .
!
#include "machine.h"
!
!-----------------------------------------------------------------------
subroutine dndtau(dns,ldim,alpha,ipol)
!-----------------------------------------------------------------------
@ -13,15 +15,16 @@ subroutine dndtau(dns,ldim,alpha,ipol)
! displacement u(alpha,ipol) used to obtain the Hubbard contribution to the
! atomic forces.
!
#include "machine.h"
USE atom, ONLY: nchi, lchi, oc
USE basis, ONLY: nat, natomwfc, ityp
USE klist, ONLY: nks, xk
USE lsda_mod, ONLY: lsda, nspin, current_spin, isk
USE ldaU, ONLY: swfcatom, Hubbard_l, Hubbard_U, Hubbard_alpha
USE wavefunctions_module, ONLY : evc
USE uspp, ONLY: nkb, vkb
USE wvfct, ONLY: nbnd, npwx, npw, igk, wg
USE atom, ONLY : nchi, lchi, oc
USE ions_base, ONLY : nat, ityp
USE basis, ONLY : natomwfc
USE klist, ONLY : nks, xk
USE lsda_mod, ONLY : lsda, nspin, current_spin, isk
USE ldaU, ONLY : swfcatom, Hubbard_l, &
Hubbard_U, Hubbard_alpha
USE wavefunctions_module, ONLY : evc
USE uspp, ONLY : nkb, vkb
USE wvfct, ONLY : nbnd, npwx, npw, igk, wg
use becmod
use io_files
#ifdef __PARA

29
PW/dprojdepsilon.f90
View File

@ -5,6 +5,8 @@
! in the root directory of the present distribution,
! or http://www.gnu.org/copyleft/gpl.txt .
!
#include "machine.h"
!
!-----------------------------------------------------------------------
subroutine dprojdepsilon ( ik,dproj,wfcatom,spsi,ipol,jpol )
!-----------------------------------------------------------------------
@ -14,19 +16,20 @@ subroutine dprojdepsilon ( ik,dproj,wfcatom,spsi,ipol,jpol )
! (we remember that ns_{I,s,m1,m2} = \sum_{k,v}
! f_{kv} <\fi^{at}_{I,m1}|S|\psi_{k,v,s}><\psi_{k,v,s}|S|\fi^{at}_{I,m2}>)
!
#include "machine.h"
USE kinds, ONLY: DP
USE atom, ONLY: nchi, lchi, oc
USE basis, ONLY: nat, natomwfc, ntyp, ityp
USE cell_base, ONLY: tpiba
USE gvect, ONLY: g
USE klist, ONLY: nks, xk
USE ldaU, ONLY: swfcatom, Hubbard_l, Hubbard_U, Hubbard_alpha
USE lsda_mod, ONLY: lsda, nspin, current_spin, isk
USE wvfct, ONLY: nbnd, npwx, npw, igk, wg
USE uspp, ONLY: nkb, vkb, qq
USE uspp_param, ONLY: nhm, nh
USE wavefunctions_module, ONLY : evc
USE kinds, ONLY : DP
USE atom, ONLY : nchi, lchi, oc
USE ions_base, ONLY : nat, ntyp => nsp, ityp
USE basis, ONLY : natomwfc
USE cell_base, ONLY : tpiba
USE gvect, ONLY : g
USE klist, ONLY : nks, xk
USE ldaU, ONLY : swfcatom, Hubbard_l, &
Hubbard_U, Hubbard_alpha
USE lsda_mod, ONLY : lsda, nspin, current_spin, isk
USE wvfct, ONLY : nbnd, npwx, npw, igk, wg
USE uspp, ONLY : nkb, vkb, qq
USE uspp_param, ONLY : nhm, nh
USE wavefunctions_module, ONLY : evc
use becmod
use io_files
#ifdef __PARA

29
PW/dprojdtau.f90
View File

@ -5,6 +5,8 @@
! in the root directory of the present distribution,
! or http://www.gnu.org/copyleft/gpl.txt .
!
#include "machine.h"
!
!-----------------------------------------------------------------------
subroutine dprojdtau(dproj,wfcatom,spsi,alpha,ipol,offset)
!-----------------------------------------------------------------------
@ -14,19 +16,20 @@ subroutine dprojdtau(dproj,wfcatom,spsi,alpha,ipol,offset)
! u(alpha,ipol) (we remember that ns_{I,s,m1,m2} = \sum_{k,v}
! f_{kv} <\fi^{at}_{I,m1}|S|\psi_{k,v,s}><\psi_{k,v,s}|S|\fi^{at}_{I,m2}>)
!
#include "machine.h"
USE kinds, ONLY: DP
USE atom, ONLY: nchi, lchi, oc
USE basis, ONLY: nat, natomwfc, ntyp, ityp
USE cell_base, ONLY: tpiba
USE gvect, ONLY: g
USE klist, ONLY: nks, xk
USE ldaU, ONLY: swfcatom, Hubbard_l, Hubbard_U, Hubbard_alpha
USE lsda_mod, ONLY: lsda, nspin, current_spin, isk
USE wvfct, ONLY: nbnd, npwx, npw, igk, wg
USE uspp, ONLY: nkb, vkb, qq
USE uspp_param, ONLY: nhm, nh
USE wavefunctions_module, ONLY : evc
USE kinds, ONLY : DP
USE atom, ONLY : nchi, lchi, oc
USE ions_base, ONLY : nat, ntyp => nsp, ityp
USE basis, ONLY : natomwfc
USE cell_base, ONLY : tpiba
USE gvect, ONLY : g
USE klist, ONLY : nks, xk
USE ldaU, ONLY : swfcatom, Hubbard_l, &
Hubbard_U, Hubbard_alpha
USE lsda_mod, ONLY : lsda, nspin, current_spin, isk
USE wvfct, ONLY : nbnd, npwx, npw, igk, wg
USE uspp, ONLY : nkb, vkb, qq
USE uspp_param, ONLY : nhm, nh
USE wavefunctions_module, ONLY : evc
use becmod
#ifdef __PARA
use para

2
PW/dynamics.f90
View File

@ -36,7 +36,7 @@ SUBROUTINE dynamics()
USE io_global, ONLY : stdout
USE kinds, ONLY : DP
USE constants, ONLY : amconv, eps8
USE basis, ONLY : nat, ntyp, tau, ityp, atm
USE ions_base, ONLY : nat, ntyp => nsp, ityp, tau, atm
USE cell_base, ONLY : alat
USE dynam, ONLY : amass, temperature, dt, delta_t, nraise
USE ener, ONLY : etot

3
PW/electrons.f90
View File

@ -25,7 +25,8 @@ SUBROUTINE electrons()
USE parameters, ONLY : npk
USE io_global, ONLY : stdout
USE cell_base, ONLY : at, bg, alat, omega, tpiba2
USE basis, ONLY : zv, nat, ntyp, ityp, tau, startingpot
USE ions_base, ONLY : zv, nat, ntyp => nsp, ityp, tau
USE basis, ONLY : startingpot
USE gvect, ONLY : ngm, gstart, nr1, nr2, nr3, nrx1, nrx2, &
nrx3, nrxx, nl, g, gg, ecutwfc, gcutm
USE gsmooth, ONLY : doublegrid

14
PW/ewald_dipole.f90
View File

@ -16,15 +16,15 @@ subroutine ewald_dipole (tens,dipole)
! Determines optimal alpha. Should hopefully work for any structure.
!
!
USE kinds , only : dp
use gvect , only : gcutm, gstart, ngm, g, gg
use constants , only: tpi, e2, fpi, pi
use cell_base , only: tpiba2, omega, alat, at, bg
use basis , only : ntyp, nat, tau, ityp
use vlocal , only: strf
USE kinds , ONLY : dp
USE gvect , ONLY : gcutm, gstart, ngm, g, gg
USE constants , ONLY : tpi, e2, fpi, pi
USE cell_base , ONLY : tpiba2, omega, alat, at, bg
USE ions_base, ONLY : nat, ntyp => nsp, ityp, tau
USE vlocal , ONLY : strf
!
implicit none
!
real(kind=DP) :: dipole(ntyp),charge, eta, arg, upperbound, temp
complex(kind=DP) :: tens(nat,3,3)
complex(kind=DP) :: rhon

30
PW/force_cc.f90
View File

@ -5,30 +5,30 @@
! in the root directory of the present distribution,
! or http://www.gnu.org/copyleft/gpl.txt .
!
#include "machine.h"
!
!-----------------------------------------------------------------------
subroutine force_cc (forcecc)
!----------------------------------------------------------------------
!
#include "machine.h"
USE kinds, ONLY : DP
USE constants, ONLY: tpi
USE atom, ONLY: rho_atc, numeric, mesh, r, rab, nlcc
USE basis, ONLY: nat, ntyp, ityp, tau
USE cell_base, ONLY: alat, omega, tpiba, tpiba2
USE gvect, ONLY: ngm, gstart, nr1, nr2, nr3, nrx1, nrx2, nrx3, &
nrxx, nl, g, gg, ngl, gl, igtongl
USE ener, ONLY: etxc, vtxc
USE lsda_mod, ONLY: nspin
USE pseud, ONLY: a_nlcc, b_nlcc, alpha_nlcc
USE scf, ONLY: rho, rho_core
USE wvfct, ONLY: gamma_only
USE wavefunctions_module, ONLY : psic
USE kinds, ONLY : DP
USE constants, ONLY : tpi
USE atom, ONLY : rho_atc, numeric, mesh, r, rab, nlcc
USE ions_base, ONLY : nat, ntyp => nsp, ityp, tau
USE cell_base, ONLY : alat, omega, tpiba, tpiba2
USE gvect, ONLY : ngm, gstart, nr1, nr2, nr3, nrx1, nrx2, &
nrx3, nrxx, nl, g, gg, ngl, gl, igtongl
USE ener, ONLY : etxc, vtxc
USE lsda_mod, ONLY : nspin
USE pseud, ONLY : a_nlcc, b_nlcc, alpha_nlcc
USE scf, ONLY : rho, rho_core
USE wvfct, ONLY : gamma_only
USE wavefunctions_module, ONLY : psic
!
implicit none
!
! first the dummy variable
!
real(kind=DP) :: forcecc (3, nat)
! output: the local forces on atoms

27
PW/force_corr.f90
View File

@ -5,8 +5,9 @@
! in the root directory of the present distribution,
! or http://www.gnu.org/copyleft/gpl.txt .
!
#include "machine.h"
!
!-----------------------------------------------------------------------
subroutine force_corr (forcescc)
!-----------------------------------------------------------------------
! This routine calculates the force term vanishing at full
@ -17,18 +18,18 @@ subroutine force_corr (forcescc)
! Uses superposition of atomic charges contained in the array rho_at
! and already set in readin-readvan
!
#include "machine.h"
USE kinds, ONLY: DP
USE constants, ONLY: tpi
USE atom, ONLY: rho_at, msh, r, rab
USE basis, ONLY: nat, ntyp, ityp, tau
USE cell_base, ONLY: tpiba
USE gvect, ONLY: ngm, gstart, nr1, nr2, nr3, nrx1, nrx2, nrx3, &
nrxx, nl, g, ngl, gl, igtongl
USE lsda_mod, ONLY: nspin
USE vlocal, ONLY: vnew
USE wvfct, ONLY: gamma_only
USE wavefunctions_module, ONLY : psic
USE kinds, ONLY : DP
USE constants, ONLY : tpi
USE atom, ONLY : rho_at, msh, r, rab
USE ions_base, ONLY : nat, ntyp => nsp, ityp, tau
USE cell_base, ONLY : tpiba
USE gvect, ONLY : ngm, gstart, nr1, nr2, nr3, nrx1, nrx2, &
nrx3, nrxx, nl, g, ngl, gl, igtongl
USE lsda_mod, ONLY : nspin
USE vlocal, ONLY : vnew
USE wvfct, ONLY : gamma_only
USE wavefunctions_module, ONLY : psic
!
implicit none
!
real(kind=DP) :: forcescc (3, nat)

20
PW/force_hub.f90
View File

@ -5,6 +5,7 @@
! in the root directory of the present distribution,
! or http://www.gnu.org/copyleft/gpl.txt .
!
#include "machine.h"
!
!----------------------------------------------------------------------
subroutine force_hub(forceh)
@ -15,16 +16,15 @@ subroutine force_hub(forceh)
! /du(alpha,ipol)) which is the force acting on the atom at tau_{alpha}
! (in the unit ceel) along the direction ipol.
!
#include "machine.h"
USE kinds, ONLY: DP
USE basis, ONLY: nat, ityp
USE cell_base, ONLY: at, bg
USE ldaU, ONLY: hubbard_lmax, hubbard_l, hubbard_u, hubbard_alpha, ns, &
U_projection
USE lsda_mod, ONLY: nspin
USE symme, ONLY: s, nsym, irt
USE io_files, ONLY : prefix, iunocc
USE wvfct, ONLY : gamma_only
USE kinds, ONLY : DP
USE ions_base, ONLY : nat, ityp
USE cell_base, ONLY : at, bg
USE ldaU, ONLY : hubbard_lmax, hubbard_l, hubbard_u, &
hubbard_alpha, ns, U_projection
USE lsda_mod, ONLY : nspin
USE symme, ONLY : s, nsym, irt
USE io_files, ONLY : prefix, iunocc
USE wvfct, ONLY : gamma_only
#ifdef __PARA
use para
#endif

2
PW/force_us.f90
View File

@ -17,7 +17,7 @@ SUBROUTINE force_us( forcenl )
USE kinds, ONLY : DP
USE wvfct, ONLY : gamma_only
USE cell_base, ONLY : at, bg, tpiba
USE basis, ONLY : nat, ntyp, ityp
USE ions_base, ONLY : nat, ntyp => nsp, ityp
USE klist, ONLY : nks, xk
USE gvect, ONLY : g
USE uspp, ONLY : nkb, vkb, qq, deeq

2
PW/forces.f90
View File

@ -24,7 +24,7 @@ SUBROUTINE forces
USE kinds, ONLY : DP
USE io_global, ONLY : stdout
USE cell_base, ONLY : at, bg, alat, omega
USE basis, ONLY : nat, ntyp, ityp, tau, zv
USE ions_base, ONLY : nat, ntyp => nsp, ityp, tau, zv
USE gvect, ONLY : ngm, gstart, nr1, nr2, nr3, nrx1, nrx2, nrx3, nrxx, &
ngl, nl, igtongl, g, gg, gcutm
USE lsda_mod, ONLY : nspin

24
PW/gen_at_dj.f90
View File

@ -5,6 +5,8 @@
! in the root directory of the present distribution,
! or http://www.gnu.org/copyleft/gpl.txt .
!
#include "machine.h"
!
!----------------------------------------------------------------------
subroutine gen_at_dj ( kpoint, natw, lmax_wfc, dwfcat )
!----------------------------------------------------------------------
@ -13,18 +15,18 @@ subroutine gen_at_dj ( kpoint, natw, lmax_wfc, dwfcat )
! (with respect to the q vector) of the bessel function. This vector
! is needed in computing the internal stress tensor.
!
#include "machine.h"
USE kinds, ONLY: DP
USE parameters, ONLY: nchix
USE kinds, ONLY : DP
USE parameters, ONLY : nchix
USE io_global, ONLY : stdout
USE constants, ONLY: tpi, fpi
USE atom, ONLY: msh, r, rab, lchi, nchi, oc, chi
USE basis, ONLY: nat, ntyp, tau, ityp
USE cell_base, ONLY: omega, at, bg, tpiba
USE klist, ONLY: xk
USE gvect, ONLY: ig1, ig2, ig3, eigts1, eigts2, eigts3, g
USE wvfct, ONLY: npw, npwx, igk
USE us, ONLY: tab_at, dq
USE constants, ONLY : tpi, fpi
USE atom, ONLY : msh, r, rab, lchi, nchi, oc, chi
USE ions_base, ONLY : nat, ntyp => nsp, ityp, tau
USE cell_base, ONLY : omega, at, bg, tpiba
USE klist, ONLY : xk
USE gvect, ONLY : ig1, ig2, ig3, eigts1, eigts2, eigts3, g
USE wvfct, ONLY : npw, npwx, igk
USE us, ONLY : tab_at, dq
!
implicit none
!
! I/O variables

24
PW/gen_at_dy.f90
View File

@ -5,6 +5,8 @@
! in the root directory of the present distribution,
! or http://www.gnu.org/copyleft/gpl.txt .
!
#include "machine.h"
!
!----------------------------------------------------------------------
subroutine gen_at_dy ( ik, natw, lmax_wfc, u, dwfcat )
!----------------------------------------------------------------------
@ -13,18 +15,18 @@ subroutine gen_at_dy ( ik, natw, lmax_wfc, u, dwfcat )
! (with respect to the q vector) of the spherical harmonic. This quantity
! is needed in computing the the internal stress tensor.
!
#include "machine.h"
USE kinds, ONLY: DP
USE parameters, ONLY: nchix
USE kinds, ONLY : DP
USE parameters, ONLY : nchix
USE io_global, ONLY : stdout
USE constants, ONLY: tpi, fpi
USE atom, ONLY: msh, r, rab, lchi, nchi, oc, chi
USE basis, ONLY: nat, ntyp, tau, ityp
USE cell_base, ONLY: omega, at, bg, tpiba
USE klist, ONLY: xk
USE gvect, ONLY: ig1, ig2, ig3, eigts1, eigts2, eigts3, g
USE wvfct, ONLY: npw, npwx, igk
USE us, ONLY: tab_at, dq
USE constants, ONLY : tpi, fpi
USE atom, ONLY : msh, r, rab, lchi, nchi, oc, chi
USE ions_base, ONLY : nat, ntyp => nsp, ityp, tau
USE cell_base, ONLY : omega, at, bg, tpiba
USE klist, ONLY : xk
USE gvect, ONLY : ig1, ig2, ig3, eigts1, eigts2, eigts3, g
USE wvfct, ONLY : npw, npwx, igk
USE us, ONLY : tab_at, dq
!
implicit none
!
! I/O variables

Some files were not shown because too many files have changed in this diff Show More