./66_wfs/getghcnd.F90

ABINIT/getghcnd

ABINIT/getghcnd [ Functions ]

NAME

 getghcnd

FUNCTION

 Compute <G|H_ND|C> for input vector |C> expressed in reciprocal space
 Result is put in array ghcnc. H_ND is the Hamiltonian due to magnetic dipoles
 on the nuclear sites.

 Copyright (C) 1998-2018 ABINIT group
 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

 cwavef(2,npw*nspinor*ndat)=planewave coefficients of wavefunction.
 gs_ham <type(gs_hamiltonian_type)>=all data for the Hamiltonian to be applied
 my_nspinor=number of spinorial components of the wavefunctions (on current proc)
 ndat=number of FFT to do in //

OUTPUT

 ghcnd(2,npw*my_nspinor*ndat)=matrix elements <G|H_ND|C>

SIDE EFFECTS

NOTES

 Application of <k^prime|H|k> or <k|H|k^prime> not implemented!

PARENTS

      getghc

CHILDREN

      zhpmv

NOTES

  This routine applies the Hamiltonian due to an array of magnetic dipoles located
  at the atomic nuclei to the input wavefunction. Strategy below is to take advantage of
  Hermiticity to store H_ND in triangular form and then use a BLAS call to zhpmv to apply to
  input vector in one shot.

SOURCE

 47 #if defined HAVE_CONFIG_H
 48 #include "config.h"
 49 #endif
 50 
 51 #include "abi_common.h"
 52 
 53 subroutine getghcnd(cwavef,ghcnd,gs_ham,my_nspinor,ndat)
 54 
 55  use defs_basis
 56  use defs_abitypes
 57  use m_errors
 58  use m_profiling_abi
 59  use m_xmpi
 60 
 61  use m_hamiltonian, only : gs_hamiltonian_type
 62 
 63 !This section has been created automatically by the script Abilint (TD).
 64 !Do not modify the following lines by hand.
 65 #undef ABI_FUNC
 66 #define ABI_FUNC 'getghcnd'
 67 !End of the abilint section
 68 
 69  implicit none
 70 
 71 !Arguments ------------------------------------
 72 !scalars
 73  integer,intent(in) :: my_nspinor,ndat
 74  type(gs_hamiltonian_type),intent(in),target :: gs_ham
 75 !arrays
 76  real(dp),intent(in) :: cwavef(2,gs_ham%npw_k*my_nspinor*ndat)
 77  real(dp),intent(out) :: ghcnd(2,gs_ham%npw_k*my_nspinor*ndat)
 78 
 79 !Local variables-------------------------------
 80 !scalars
 81  integer :: cwavedim
 82  character(len=500) :: message
 83  !arrays
 84  complex(dpc),allocatable :: inwave(:),hggc(:)
 85 
 86 ! *********************************************************************
 87 
 88  if (gs_ham%matblk /= gs_ham%natom) then
 89    write(message,'(a,i4,a,i4)')' gs_ham%matblk = ',gs_ham%matblk,' but natom = ',gs_ham%natom
 90    MSG_ERROR(message)
 91  end if
 92  if (ndat /= 1) then
 93    write(message,'(a,i4,a)')' ndat = ',ndat,' but getghcnd requires ndat = 1'
 94    MSG_ERROR(message)
 95  end if
 96  if (my_nspinor /= 1) then
 97    write(message,'(a,i4,a)')' nspinor = ',my_nspinor,' but getghcnd requires nspinor = 1'
 98    MSG_ERROR(message)
 99  end if
100  if (any(abs(gs_ham%kpt_k(:)-gs_ham%kpt_kp(:))>tol8)) then
101    message=' not allowed for kpt(left)/=kpt(right)!'
102    MSG_BUG(message)
103  end if
104 
105  cwavedim = gs_ham%npw_k*my_nspinor*ndat
106  ABI_ALLOCATE(hggc,(cwavedim))
107  ABI_ALLOCATE(inwave,(cwavedim))
108 
109  inwave(1:gs_ham%npw_k) = cmplx(cwavef(1,1:gs_ham%npw_k),cwavef(2,1:gs_ham%npw_k),kind=dpc)
110  
111  ! apply hamiltonian hgg to input wavefunction inwave, result in hggc
112  ! ZHPMV is a level-2 BLAS routine, does Matrix x Vector multiplication for double complex
113  ! objects, with the matrix as Hermitian in packed storage
114  call ZHPMV('L',cwavedim,cone,gs_ham%nucdipmom_k,inwave,1,czero,hggc,1)
115 
116  ghcnd(1,1:gs_ham%npw_k) = real(hggc)
117  ghcnd(2,1:gs_ham%npw_k) = aimag(hggc)
118 
119  ABI_DEALLOCATE(hggc)
120  ABI_DEALLOCATE(inwave)
121 
122 end subroutine getghcnd

TABLE OF CONTENTS

ABINIT/getghcnd [ Functions ]