allocate_epwq.f90 Source File

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sourcefile~~allocate_epwq.f90~~EfferentGraph sourcefile~allocate_epwq.f90 allocate_epwq.f90 sourcefile~elph2.f90 elph2.f90 sourcefile~elph2.f90->sourcefile~allocate_epwq.f90

Source Code

Source Code

  ! 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 .             
  ! 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
  USE ions_base,    ONLY : nat, ntyp => nsp
  USE pwcom,        ONLY : 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, nbnd_occ
  USE phcom,        ONLY : evq, dpsi, vlocq,&
                           dmuxc, npertx 
  USE phus,         ONLY : int1, int1_nc, int2, int2_so, &
                           int4, int4_nc, int5, int5_so, becsum_nc, &
                           alphasum, alphasum_nc, alphap
  USE lr_symm_base, ONLY : rtau               
  USE qpoint,       ONLY : 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 : dtgs
  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
!       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 is a pointers to evc
     evq  => evc
     !  q!=0 : evq is ALLOCATEd and calculated at point k+q
     ALLOCATE (evq ( 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))  
! SP: Again a new change in QE (03/08/2016)  
!  ALLOCATE (dmuxc ( dffts%tg_nnr, nspin, nspin))    
  ALLOCATE (dmuxc ( dtgs%tg_nnr, nspin, nspin))    
  ALLOCATE (eigqts ( nat))    
  ALLOCATE (rtau ( 3, 48, nat))    
  ALLOCATE (u ( 3 * nat, 3 * nat))    
!  ALLOCATE (t (npertx, npertx, 48,3 * 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))    
     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))
        END IF
     END IF
     ALLOCATE (alphasum ( nhm * (nhm + 1)/2, 3, nat , nspin))    
     ALLOCATE (this_dvkb3_is_on_file(nks))    
  ALLOCATE (this_pcxpsi_is_on_file(nks,3))
! 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) )
  CALL allocate_bec_type ( nkb, nbnd, becp )

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

a2f.f90 allocate_epwq.f90 bcast_epw_input.f90 broyden.f90 close_epw.f90 constants_epw.f90 create_mesh.f90 createkmap.f90 deallocate_eliashberg.f90 deallocate_epw.f90 distribution.f90 dmebloch2wan.f90 dmewan2bloch.f90 dvanqq2.f90 dvqpsi_us3.f90 dvqpsi_us_only3.f90 dynbloch2wan.f90 dynwan2bloch.f90 eliashberg.f90 eliashberg_aniso_cont_raxis.f90 eliashberg_aniso_iaxis.f90 eliashberg_iso_cont_raxis.f90 eliashberg_iso_iaxis.f90 eliashberg_iso_raxis.f90 eliashberg_pp.f90 eliashberg_readfiles.f90 eliashberg_setup.f90 eliashberg_write.f90 eliashbergcom.f90 elph2.f90 elphel2_shuffle.f90 elphon_shuffle.f90 elphon_shuffle_wrap.f90 ephbloch2wane.f90 ephbloch2wanp.f90 ephwan2bloch.f90 ephwan2blochp.f90 ephwann_shuffle.f90 epw.f90 epw_init.f90 epw_readin.f90 epw_setup.f90 epw_summary.f90 epwcom.f90 fermiwindow.f90 gen_freqgrid.f90 gmap_sym.f90 hambloch2wan.f90 hamwan2bloch.f90 io_dyn_mat2.f90 io_epw.f90 kernels_aniso_iaxis.f90 kernels_iso_iaxis.f90 kernels_raxis.f90 kfold.f90 kpointdivision.f90 ktokpmq.f90 loadkmesh.f90 loadqmesh.f90 loadumat.f90 nesting_fn.f90 openfilepw.f90 pade.f90 plot_band.f90 poolgather.f90 print_clock_epw.f90 pw2wan90epw.f90 readdvscf.f90 readgmap.f90 readmat_shuffle2.f90 readwfc.f90 refold.f90 rigid_epw.f90 rotate_eigenm.f90 rotate_epmat.f90 selfen_elec.f90 selfen_phon.f90 set_ndnmbr.f90 setphases.f90 setphases_wrap.f90 sgama2.f90 sort.f90 spectral_func.f90 star_q2.f90 stop_epw.f90 transportcom.f90 vmebloch2wan.f90 vmewan2bloch.f90 wannier.f90 wannierize.f90 wigner_seitz.f90 wigner_seitz2.f90 write_ephmat.f90