./65_paw/simple_j

ABINIT/simple_j_dia

ABINIT/simple_j_dia [ Functions ]

NAME

 simple_j_dia

FUNCTION

 simple test current for H atoms

 Copyright (C) 2005-2018 ABINIT group (JJ,MT)
 This file is distributed under the terms of the
 GNU General Public License, see ~ABINIT/COPYING
 or http://www.gnu.org/copyleft/gpl.txt .

INPUTS

OUTPUT

NOTES

PARENTS

CHILDREN

      acrossb

SOURCE

 28 #if defined HAVE_CONFIG_H
 29 #include "config.h"
 30 #endif
 31 
 32 #include "abi_common.h"
 33 
 34 subroutine simple_j_dia(jdia,natom,nfft,pawfgrtab)
 35 
 36 
 37  use defs_basis
 38  use m_profiling_abi
 39  use m_errors
 40 
 41  use m_geometry,  only : acrossb
 42  use m_pawfgrtab, only : pawfgrtab_type
 43 
 44 !This section has been created automatically by the script Abilint (TD).
 45 !Do not modify the following lines by hand.
 46 #undef ABI_FUNC
 47 #define ABI_FUNC 'simple_j_dia'
 48 !End of the abilint section
 49 
 50  implicit none
 51 
 52 !Arguments ------------------------------------
 53 !scalars
 54  integer,intent(in) :: natom,nfft
 55 !arrays
 56  real(dp),intent(out) :: jdia(3,3,nfft)
 57  type(pawfgrtab_type),intent(in) :: pawfgrtab(natom)
 58 
 59 !Local variables-------------------------------
 60 !scalars
 61  integer :: iatom,idir,ifgd,ifftsph
 62  real(dp) :: Bvecsum,nrm,nrmmax,psi2,scale
 63 !arrays
 64  real(dp) :: axb(3),B(3,3),rvec(3)
 65  real(dp),allocatable :: Bvec(:,:)
 66 
 67 ! ************************************************************************
 68 
 69  DBG_ENTER("COLL")
 70 
 71 !make sure current field is set to zero everywhere
 72  jdia(:,:,:) = zero
 73 
 74 !define the directions of the external B field
 75  B = zero
 76  B(1,1) = one; B(2,2) = one; B(3,3) = one;
 77 
 78 !loop over atoms in cell
 79  scale  = half
 80  nrm    = zero
 81  nrmmax = zero
 82  Bvecsum = zero
 83  do iatom = 1, natom
 84    ABI_ALLOCATE(Bvec,(3,pawfgrtab(iatom)%nfgd))
 85    do ifgd=1, pawfgrtab(iatom)%nfgd
 86      ifftsph = pawfgrtab(iatom)%ifftsph(ifgd)
 87      rvec(:) = pawfgrtab(iatom)%rfgd(:,ifgd)
 88      nrm = sqrt(dot_product(rvec,rvec))
 89      if (nrm > nrmmax) nrmmax = nrm
 90      psi2=exp(-two*nrm/scale)/(pi*scale*scale*scale)
 91      do idir=1, 3
 92        call acrossb(B(idir,:),rvec,axb)
 93        jdia(idir,:,ifftsph) = -psi2*axb(:)/(two*Sp_Lt)
 94      end do ! end loop over idir for jdia
 95      if (nrm > zero) then
 96        call acrossb(rvec,jdia(3,:,ifftsph),axb)
 97        Bvec(:,ifgd) = axb(:)/(Sp_Lt*nrm*nrm*nrm)
 98      end if
 99      Bvecsum = Bvecsum + Bvec(3,ifgd)
100    end do ! end loop over nfgd points in sphere
101    write(std_out,'(i8,f12.8,f12.8)')pawfgrtab(iatom)%nfgd,Bvecsum,Bvecsum*(four_pi*third*nrm**3)/pawfgrtab(iatom)%nfgd
102    ABI_DEALLOCATE(Bvec)
103  end do ! end loop over atoms in cell
104 
105  DBG_EXIT("COLL")
106 
107  end subroutine simple_j_dia

TABLE OF CONTENTS

ABINIT/simple_j_dia [ Functions ]