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ABINIT/wvl_projectors_set [ Functions ]

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NAME

 wvl_projectors_set

FUNCTION

 Allocate and compute the access keys for the projectors when the positions
 of the atoms are given. The array to store projectors
 is also allocated, use wvl_projectors_free() to free them after use.

COPYRIGHT

 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)>=internal variables used by wavelets, describing
   | wvl_internal=desciption of the wavelet box.
   | natom=number of atoms.
  mpi_enreg=informations about MPI parallelization
  psps <type(pseudopotential_type)>=variables related to pseudopotentials
  rprimd(3,3)=dimensional primitive translations in real space (bohr)
  xred(3,natom)=reduced dimensionless atomic coordinates

OUTPUT

  proj <type(wvl_projector_type)>=projectors informations for wavelets.
   | keys=its access keys for compact storage.

SIDE EFFECTS

PARENTS

      gstate,wvl_wfsinp_reformat

CHILDREN

      createprojectorsarrays,wrtout,wvl_timing,xred2xcart

SOURCE

 42 #if defined HAVE_CONFIG_H
 43 #include "config.h"
 44 #endif
 45 
 46 #include "abi_common.h"
 47 
 48 subroutine wvl_projectors_set(me, natom, proj, psps, rprimd, wfs, wvl, wvl_frmult, xred)
 49 
 50  use defs_basis
 51  use defs_datatypes
 52  use defs_wvltypes
 53  use m_errors
 54  use m_profiling_abi
 55  use m_atomdata
 56  use m_geometry,     only : xred2xcart
 57 #if defined HAVE_BIGDFT
 58  use BigDFT_API, only: createProjectorsArrays, wvl_timing => timing
 59 #endif
 60 
 61 !This section has been created automatically by the script Abilint (TD).
 62 !Do not modify the following lines by hand.
 63 #undef ABI_FUNC
 64 #define ABI_FUNC 'wvl_projectors_set'
 65  use interfaces_14_hidewrite
 66 !End of the abilint section
 67 
 68  implicit none
 69 
 70 !Arguments ------------------------------------
 71 !scalars
 72  integer, intent(in) :: natom, me
 73  real(dp), intent(in) :: wvl_frmult
 74  type(pseudopotential_type),intent(in) :: psps
 75  type(wvl_projectors_type),intent(inout) :: proj
 76  type(wvl_wf_type),intent(in) :: wfs
 77  type(wvl_internal_type), intent(in) :: wvl
 78 !arrays
 79  real(dp),intent(in) :: rprimd(3,3),xred(3,natom)
 80 
 81 !Local variables-------------------------------
 82 !scalars
 83 #if defined HAVE_BIGDFT
 84  integer :: idata
 85  logical,parameter :: wvl_debug=.false.
 86  character(len=500) :: message
 87 !arrays
 88  real(dp),allocatable :: xcart(:,:)
 89 #endif
 90 
 91 ! *********************************************************************
 92 
 93 #if defined HAVE_BIGDFT
 94 !Consistency checks, are all pseudo true GTH pseudo with geometric informations?
 95  do idata = 1, psps%npsp, 1
 96    if (.not. psps%gth_params%set(idata)) then
 97      write(message, '(a,a,a,a,I0,a,a,a)' ) ch10,&
 98 &     ' wvl_projectors_set :  consistency checks failed,', ch10, &
 99 &     '  no GTH parameters found for type number ', idata, '.', ch10, &
100 &     '  Check your input pseudo files.'
101      MSG_ERROR(message)
102    end if
103    if (.not. psps%gth_params%hasGeometry(idata)) then
104      write(message, '(a,a,a,a,a,a)' ) ch10,&
105 &     ' wvl_projectors_set :  consistency checks failed,', ch10, &
106 &     '  the given GTH parameters has no geometry informations.', ch10, &
107 &     '  Upgrade your input pseudo files to GTH with geometric informatoins.'
108      MSG_ERROR(message)
109    end if
110  end do
111 
112  if (wvl_debug) then
113    call wvl_timing(me,'CrtProjectors ','ON')
114  end if
115 
116 !Store xcart for each atom
117  ABI_ALLOCATE(xcart,(3, natom))
118  call xred2xcart(natom, rprimd, xcart, xred)
119  call createProjectorsArrays(wfs%ks%Lzd%Glr,xcart,wvl%atoms,wfs%ks%orbs,&
120  psps%gth_params%radii_cf,wvl_frmult,wvl_frmult,wvl%h(1),wvl%h(2),&
121  wvl%h(3),.false.,proj%nlpsp,proj%G)
122  write(message, '(a,a,a,a,I0)' ) ch10,&
123 & ' wvl_projectors_set : allocate projectors data,', ch10, &
124 & '  size of the compressed array: ', proj%nlpsp%nprojel
125  call wrtout(std_out,message,'COLL')
126 
127 !Deallocations
128  ABI_DEALLOCATE(xcart)
129 
130  if (wvl_debug) then
131    call wvl_timing(me,'CrtProjectors ','OF')
132  end if
133 
134 #else
135  BIGDFT_NOTENABLED_ERROR()
136  if (.false.) write(std_out,*) natom,me,wvl_frmult,psps%npsp,proj%nlpsp,wfs%ks,wvl%h(1),&
137 & rprimd(1,1),xred(1,1)
138 #endif
139 
140 end subroutine wvl_projectors_set