EPW Forum

Code: Select all

./configure
make pwall
make ph

Code: Select all

http://epw.org.uk/Main/DownloadAndInstall?action=downloadman&upname=espresso-r12078.tar.gz

Code: Select all

svn checkout http://qeforge.qe-forge.org/svn/epw/branches/sponce/EPW

Code: Select all

  !                                                                        
  ! Copyright (C) 2010-2016 Samuel Ponce', Roxana Margine, Carla Verdi, Feliciano Giustino     
  ! Copyright (C) 2007-2009 Jesse Noffsinger, Brad Malone, Feliciano Giustino  
  !                                                                        
  ! 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 .             
  !                                                                            
  ! Code adapted from PH/allocate_phq - Quantum-ESPRESSO group
  ! 09/2009 There is a lot of excess in this file.  
  !
  !----------------------------------------------------------------------- 
  subroutine allocate_epwq
  !-----------------------------------------------------------------------
  !
  ! dynamical allocation of arrays: quantities needed for the linear
  ! response problem
  !
  ! RM - Nov/Dec 2014 
  ! Imported the noncolinear case implemented by xlzhang
  !
#include "f_defs.h"
  !
  USE ions_base,    ONLY : nat, ntyp => nsp
  USE pwcom,        ONLY : igk, npwx, nbnd, ngm, nspin, nks
  USE noncollin_module, ONLY : noncolin, npol
  USE wavefunctions_module,  ONLY: evc
  USE spin_orb,     ONLY : lspinorb
  USE control_lr,   ONLY : lgamma
  USE phcom,        ONLY : evq, dvpsi, dpsi, vlocq,&
                           dmuxc, w2, dyn00, t, tmq,&
                           npertx 
  USE phus,         ONLY : int1, int1_nc, int2, int2_so, &
                           int4, int4_nc, int5, int5_so, becsum_nc, &
                           alphasum, alphasum_nc, dpqq, dpqq_so, &
                           alphap
  USE lr_symm_base, ONLY : rtau               
  USE qpoint,       ONLY : igkq, eigqts
  USE lrus,         ONLY : becp1, int3, int3_nc               
  USE elph2,        ONLY : elph, el_ph_mat
  USE becmod,       ONLY : becp, allocate_bec_type
  USE uspp_param,   ONLY : nhm
  USE uspp,         ONLY : okvan, nkb
! SP creation of ffts
  USE units_ph,     ONLY : this_dvkb3_is_on_file, this_pcxpsi_is_on_file
  USE modes,        ONLY : u, npert, name_rap_mode, num_rap_mode
  USE fft_base,     ONLY : dffts
  USE klist,        ONLY : nks

  implicit none
  ! SP: Had to add these allocations becaue they are now private in QE 5.0.
  !     See private 'becp_nc' variable from espresso/Modules/becmod.f90. 
  INTEGER :: ik, ipol
!  COMPLEX(DP), ALLOCATABLE ::  &
!       becp_nc(:,:,:)   !  <beta|psi> for real (at Gamma) wavefunctions for spinors

  !
  !  allocate space for the quantities needed in EPW
  !
  IF (lgamma) THEN
     !
     !  q=0  : evq and igkq are pointers to evc and igk
     !
     evq  => evc
     igkq => igk
  ELSE
     !
     !  q!=0 : evq, igkq are ALLOCATEd and calculated at point k+q
     !
     ALLOCATE (evq ( npwx*npol, nbnd))    
     ALLOCATE (igkq ( npwx ))    
  ENDIF
  !
  ALLOCATE (dvpsi ( npwx*npol, nbnd))    
  ALLOCATE ( dpsi ( npwx*npol, nbnd))    
  !
  ALLOCATE (vlocq ( ngm, ntyp))    
! SP: nrxx is not used in QE 5 ==> tg_nnr is the maximum among nnr
!     This SHOULD have the same dim as nrxx had.
!  ALLOCATE (dmuxc ( nrxx, nspin, nspin))    
  ALLOCATE (dmuxc ( dffts%tg_nnr, nspin, nspin))    
  !
  ALLOCATE (eigqts ( nat))    
  ALLOCATE (rtau ( 3, 48, nat))    
  ALLOCATE (u ( 3 * nat, 3 * nat))    
  ALLOCATE (w2 ( 3 * nat))    
  ALLOCATE (dyn00 ( 3 * nat, 3 * nat))
  ALLOCATE (t (npertx, npertx, 48,3 * nat))    
  ALLOCATE (tmq (npertx, npertx, 3 * nat))    
  allocate (name_rap_mode( 3 * nat))
  allocate (num_rap_mode( 3 * nat ))
  ALLOCATE (npert ( 3 * nat))    
  IF (okvan) THEN
     ALLOCATE (int1 ( nhm, nhm, 3, nat, nspin))    
     ALLOCATE (int2 ( nhm, nhm, 3, nat, nat))    
     ALLOCATE (int3 ( nhm, nhm, npertx, nat, nspin))    
     ALLOCATE (int4 ( nhm * (nhm + 1)/2, 3, 3, nat, nspin))    
     ALLOCATE (int5 ( nhm * (nhm + 1)/2, 3, 3, nat , nat))    
     ALLOCATE (dpqq( nhm, nhm, 3, ntyp))    
     IF (noncolin) THEN
        ALLOCATE(int1_nc( nhm, nhm, 3, nat, nspin))
        ALLOCATE(int3_nc( nhm, nhm, npertx, nat, nspin))
        ALLOCATE(int4_nc( nhm, nhm, 3, 3, nat, nspin))
        ALLOCATE(becsum_nc( nhm*(nhm+1)/2, nat, npol, npol))
        ALLOCATE(alphasum_nc( nhm*(nhm+1)/2, 3, nat, npol, npol))
        IF (lspinorb) THEN
           ALLOCATE(int2_so( nhm, nhm, 3, nat, nat, nspin))
           ALLOCATE(int5_so( nhm, nhm, 3, 3, nat, nat, nspin))
           ALLOCATE(dpqq_so( nhm, nhm, nspin, 3, ntyp))
        END IF
     END IF
     ALLOCATE (alphasum ( nhm * (nhm + 1)/2, 3, nat , nspin))    
     ALLOCATE (this_dvkb3_is_on_file(nks))    
     this_dvkb3_is_on_file(:)=.false.
  ENDIF
  ALLOCATE (this_pcxpsi_is_on_file(nks,3))
  this_pcxpsi_is_on_file(:,:)=.false.
! SP : from new PHonon/PH/allocate_phq.f90 
  ALLOCATE (becp1(nks))
  ALLOCATE (alphap(3,nks))
  DO ik=1,nks
     call allocate_bec_type ( nkb, nbnd, becp1(ik) )
     DO ipol=1,3
        call allocate_bec_type ( nkb, nbnd, alphap(ipol,ik) )
     ENDDO
  END DO
  CALL allocate_bec_type ( nkb, nbnd, becp )

  IF (elph) ALLOCATE (el_ph_mat( nbnd, nbnd, nks, 3*nat))    
END SUBROUTINE allocate_epwq

Code: Select all

  !                                                                            
  ! Copyright (C) 2010-2016 Samuel Ponce', Roxana Margine, Carla Verdi, Feliciano Giustino 
  ! Copyright (C) 2007-2009 Jesse Noffsinger, Brad Malone, Feliciano Giustino  
  !                                                                        
  ! 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 .             
  !                                                                            
  ! Code adapted from PH/deallocate_phq - Quantum-ESPRESSO group
  !
  !----------------------------------------------------------------------
  SUBROUTINE deallocate_epw
  !----------------------------------------------------------------------
  !
  !  deallocates the variables allocated by allocate_epw
  !  this routine is unchanged as of 3/9/09 and should be cleaned and fixed
  !  09/2009 Cleanup still necessary
  !  12/2009 Added variables from elph.f90
  !
  ! RM - Nov/Dec 2014
  ! Imported the noncolinear case implemented by xlzhang
  !
  !----------------------------------------------------------------------
  USE phcom,             ONLY : alphap, alphasum, alphasum_nc, &
                                becsum_nc, dmuxc, dpqq, dpqq_so, dpsi,&
                                drc, dpsi, dyn, dyn00, evq, w2, dvpsi,&
                                int5, vlocq, int2_so, int5_so
  USE gc_lr,             ONLY : grho, dvxc_rr, dvxc_s, dvxc_ss, dvxc_sr
  USE lrus,              ONLY : becp1, int3, int3_nc
  USE phus,              ONLY : int1, int1_nc, int2, int4, int4_nc
  USE lr_symm_base,      ONLY : rtau
  USE noncollin_module,  ONLY : m_loc
  USE control_lr,        ONLY : lgamma
  USE becmod,            ONLY : becp, deallocate_bec_type
  USE elph2,             ONLY : el_ph_mat, epf17, epsi, etf,&
                                etq, et_all, wf, wkf, wqf, wslen,&
                                xkq, xk_all, zstar, xkf, xqf, epmatwp
  USE modes,             ONLY : tmq, t, npert, u, name_rap_mode, num_rap_mode
  USE qpoint,            ONLY : eigqts, igkq 
  USE klist,             ONLY : nks
  !
  IMPLICIT NONE
  INTEGER :: ik, ipol
  !
  IF (lgamma) THEN
     IF(ASSOCIATED(evq)) NULLIFY(evq)
     IF(ASSOCIATED(igkq)) NULLIFY(igkq)
  ELSE
     IF(ASSOCIATED(evq)) DEALLOCATE(evq)
     IF(ASSOCIATED(igkq)) DEALLOCATE(igkq)
  END IF
  !
  IF(ALLOCATED(dvpsi)) DEALLOCATE (dvpsi)    
  IF(ALLOCATED(dpsi)) DEALLOCATE ( dpsi)    
  !
  IF(ALLOCATED(vlocq)) DEALLOCATE (vlocq)
  IF(ALLOCATED(dmuxc)) DEALLOCATE (dmuxc)
  !
  IF(ALLOCATED(eigqts)) DEALLOCATE (eigqts)
  IF(ALLOCATED(rtau)) DEALLOCATE (rtau)
  IF(ASSOCIATED(u)) DEALLOCATE (u)
  if(allocated(name_rap_mode)) deallocate (name_rap_mode)
  if(allocated(num_rap_mode)) deallocate (num_rap_mode)
  IF(ALLOCATED(dyn)) DEALLOCATE (dyn)
  IF(ALLOCATED(dyn00)) DEALLOCATE (dyn00)
  IF(ALLOCATED(w2)) DEALLOCATE (w2)
  IF(ASSOCIATED(t)) DEALLOCATE (t)
  IF(ASSOCIATED(tmq)) DEALLOCATE (tmq)
  IF(ALLOCATED(epsi)) DEALLOCATE (epsi)
  IF(ALLOCATED(zstar)) DEALLOCATE (zstar)
  !
  IF(ALLOCATED(npert)) DEALLOCATE (npert)    
  !
  IF(ALLOCATED(int1)) DEALLOCATE (int1)    
  IF(ALLOCATED(int2)) DEALLOCATE (int2)
  IF(ALLOCATED(int3)) DEALLOCATE (int3)
  IF(ALLOCATED(int4)) DEALLOCATE (int4)
  IF(ALLOCATED(int5)) DEALLOCATE (int5)
  IF(ALLOCATED(dpqq)) DEALLOCATE (dpqq)
  IF(ALLOCATED(int1_nc)) DEALLOCATE(int1_nc)
  IF(ALLOCATED(int3_nc)) DEALLOCATE(int3_nc)
  IF(ALLOCATED(int4_nc)) DEALLOCATE(int4_nc)
  IF(ALLOCATED(becsum_nc)) DEALLOCATE(becsum_nc)
  IF(ALLOCATED(alphasum_nc)) DEALLOCATE(alphasum_nc)
  IF(ALLOCATED(int2_so)) DEALLOCATE(int2_so)
  IF(ALLOCATED(int5_so)) DEALLOCATE(int5_so)
  IF(ALLOCATED(dpqq_so)) DEALLOCATE(dpqq_so)
  !
  !
  IF(ALLOCATED(alphasum)) DEALLOCATE (alphasum)
  ! RM - code crashed when the 2 lines are not commented out
!  IF(ALLOCATED(this_dvkb3_is_on_file)) DEALLOCATE (this_dvkb3_is_on_file)
!  IF(ALLOCATED(this_pcxpsi_is_on_file)) DEALLOCATE (this_pcxpsi_is_on_file)

  if(allocated(alphap)) then
     do ik=1,nks
        do ipol=1,3
           call deallocate_bec_type ( alphap(ipol,ik) )
        enddo
     end do
     deallocate (alphap)
  endif
  if(allocated(becp1))  then
     do ik=1,size(becp1)
        call deallocate_bec_type ( becp1(ik) )
     end do
     deallocate(becp1)
  end if
  call deallocate_bec_type ( becp )
starting
  IF(ALLOCATED(m_loc))     DEALLOCATE(m_loc)
  !
  IF(ALLOCATED(drc)) DEALLOCATE(drc)
  !
  IF(ALLOCATED(dvxc_rr)) DEALLOCATE (dvxc_rr)    
  IF(ALLOCATED(dvxc_sr)) DEALLOCATE (dvxc_sr)    
  IF(ALLOCATED(dvxc_ss)) DEALLOCATE (dvxc_ss)    
  IF(ALLOCATED(dvxc_s)) DEALLOCATE (dvxc_s)    
  IF(ALLOCATED(grho)) DEALLOCATE (grho)  
  !
  !  EPW variables
  !
  IF(ALLOCATED(el_ph_mat)) DEALLOCATE (el_ph_mat)    
  IF(ALLOCATED(epmatwp))   DEALLOCATE (epmatwp)
  IF(ALLOCATED(epf17))     DEALLOCATE (epf17)    
  IF(ALLOCATED(etq))       DEALLOCATE (etq)    
  IF(ALLOCATED(etf))       DEALLOCATE (etf)    
  IF(ALLOCATED(wf))        DEALLOCATE (wf)    
  IF(ALLOCATED(xkq))       DEALLOCATE (xkq)    
  IF(ALLOCATED(xkf))       DEALLOCATE (xkf)    
  IF(ALLOCATED(wkf))       DEALLOCATE (wkf)    
  IF(ALLOCATED(xqf))       DEALLOCATE (xqf)    
  IF(ALLOCATED(wqf))       DEALLOCATE (wqf)    
  IF(ALLOCATED(xk_all))    DEALLOCATE (xk_all)    
  IF(ALLOCATED(et_all))    DEALLOCATE (et_all)    
  IF(ALLOCATED(wslen))     DEALLOCATE (wslen)    
  !
  END SUBROUTINE deallocate_epw

Code: Select all

     Program EPW v.4.0.0 starts on 11Apr2016 at 23:29:10 

     This program is part of the open-source Quantum ESPRESSO suite
     for quantum simulation of materials; please cite
         "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
          URL http://www.quantum-espresso.org", 
     in publications or presentations arising from this work. More details at
     http://www.quantum-espresso.org/quote

     Parallel version (MPI), running on     2 processors
     R & G space division:  proc/nbgrp/npool/nimage =       2