./67_common/wvl

ABINIT/wvl_mkrho

ABINIT/wvl_mkrho [ Functions ]

NAME

 wvl_mkrho

FUNCTION

 This method is just a wrapper around the BigDFT routine to compute the
 density from the wavefunctions.

 Copyright (C) 1998-2018 ABINIT group (DC)
 This file is distributed under the terms of the
 GNU General Public License, see ~abinit/COPYING
 or http://www.gnu.org/copyleft/gpl.txt .
 For the initials of contributors, see ~abinit/doc/developers/contributors.txt .

INPUTS

  dtset <type(dataset_type)>=input variables.
  mpi_enreg=informations about MPI parallelization
  occ(dtset%mband)=occupation numbers.
  psps <type(pseudopotential_type)>=variables related to pseudopotentials
  wvl_wfs <type(wvl_projector_type)>=wavefunctions informations for wavelets.

OUTPUT

  rhor(dtset%nfft)=electron density in r space

SIDE EFFECTS

  proj <type(wvl_projector_type)>=projectors informations for wavelets.
   | proj(OUT)=computed projectors.

PARENTS

      afterscfloop,gstate,mkrho,mover,vtorho

CHILDREN

      communicate_density,sumrho,wrtout,wvl_rho_abi2big

SOURCE

 39 #if defined HAVE_CONFIG_H
 40 #include "config.h"
 41 #endif
 42 
 43 #include "abi_common.h"
 44 
 45 
 46 subroutine wvl_mkrho(dtset, irrzon, mpi_enreg, phnons, rhor, wvl_wfs, wvl_den)
 47 
 48  use defs_basis
 49  use defs_abitypes
 50  use defs_wvltypes
 51  use m_profiling_abi
 52  use m_errors
 53  use m_abi2big
 54  use m_xmpi
 55 #if defined HAVE_BIGDFT
 56   use BigDFT_API, only : sumrho, symmetry_data, ELECTRONIC_DENSITY, communicate_density
 57 #endif
 58 
 59 !This section has been created automatically by the script Abilint (TD).
 60 !Do not modify the following lines by hand.
 61 #undef ABI_FUNC
 62 #define ABI_FUNC 'wvl_mkrho'
 63  use interfaces_14_hidewrite
 64 !End of the abilint section
 65 
 66  implicit none
 67 
 68 !Arguments -------------------------------
 69 !scalars
 70  type(MPI_type),intent(in) :: mpi_enreg
 71  type(dataset_type),intent(in) :: dtset
 72  type(wvl_wf_type),intent(inout) :: wvl_wfs
 73  type(wvl_denspot_type), intent(inout) :: wvl_den
 74 !arrays
 75  real(dp),intent(inout) :: rhor(dtset%nfft,dtset%nspden)
 76  integer, target, intent(in) :: irrzon(dtset%nfft**(1-1/dtset%nsym),2,  &
 77 &               (dtset%nspden/dtset%nsppol)-3*(dtset%nspden/4))
 78  real(dp), target, intent(in) :: phnons(2,(dtset%ngfft(1)*dtset%ngfft(2)*dtset%ngfft(3))**(1-1/dtset%nsym),  &
 79 &                                 (dtset%nspden/dtset%nsppol)-3*(dtset%nspden/4))
 80 
 81 !Local variables-------------------------------
 82 #if defined HAVE_BIGDFT
 83 !scalars
 84  character(len=500) :: message
 85  integer :: comm,me,nproc
 86  type(symmetry_data) :: sym
 87  !for debugging:
 88  !integer::ifile,ierr
 89 #endif
 90 
 91 ! *************************************************************************
 92 
 93  DBG_ENTER("COLL")
 94 
 95 #if defined HAVE_BIGDFT
 96  comm=mpi_enreg%comm_wvl
 97  me=xmpi_comm_rank(comm)
 98  nproc=xmpi_comm_size(comm)
 99 
100  sym%symObj = wvl_den%symObj
101  sym%irrzon => irrzon
102  sym%phnons => phnons
103 
104  call sumrho(wvl_den%denspot%dpbox,wvl_wfs%ks%orbs,wvl_wfs%ks%Lzd,&
105 & wvl_wfs%GPU,sym,wvl_den%denspot%rhod,wvl_den%denspot%xc,&
106 & wvl_wfs%ks%psi,wvl_den%denspot%rho_psi)
107 
108  call communicate_density(wvl_den%denspot%dpbox,wvl_wfs%ks%orbs%nspin,&
109 & wvl_den%denspot%rhod,wvl_den%denspot%rho_psi,wvl_den%denspot%rhov,.false.)
110 
111  wvl_den%denspot%rhov_is = ELECTRONIC_DENSITY
112  write(message, '(a,a,a,a)' ) ch10, ' wvl_mkrho : but why are you copying me :..o('
113  call wrtout(std_out,message,'COLL')
114 
115  call wvl_rho_abi2big(2,rhor,wvl_den)
116 
117 #else
118  BIGDFT_NOTENABLED_ERROR()
119  if (.false.) write(std_out,*) mpi_enreg%me,dtset%nstep,wvl_wfs%ks,wvl_den%symObj,&
120 & rhor(1,1),irrzon(1,1,1),phnons(1,1,1)
121 #endif
122 
123  DBG_EXIT("COLL")
124 
125 end subroutine wvl_mkrho

TABLE OF CONTENTS

ABINIT/wvl_mkrho [ Functions ]