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ABINIT/dfptnl_doutput [ Functions ]

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NAME

 dfptnl_doutput

FUNCTION

 Write the matrix of third-order derivatives to the output file and the DDB

COPYRIGHT

 Copyright (C) 1999-2018 ABINIT group (MVeithen)
 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

  blkflg(3,mpert,3,mpert,3,mpert)= ( 1 if the element of the 3dte
   has been calculated ; 0 otherwise )
  d3(2,3,mpert,3,mpert,3,mpert)= matrix of the 3DTE
  mpert =maximum number of ipert
  natom=Number of atoms
  ntypat=Number of type of atoms
  unddb = unit number for DDB output

NOTES

  d3 holds the third-order derivatives before computing
  the permutations of the perturbations.

PARENTS

      nonlinear

CHILDREN

      ddb_free,ddb_malloc,ddb_write_blok,wrtout

SOURCE

 37 #if defined HAVE_CONFIG_H
 38 #include "config.h"
 39 #endif
 40 
 41 #include "abi_common.h"
 42 
 43 
 44 subroutine dfptnl_doutput(blkflg,d3,mband,mpert,nkpt,natom,ntypat,unddb)
 45 
 46  use defs_basis
 47  use m_profiling_abi
 48  use m_ddb
 49 
 50 !This section has been created automatically by the script Abilint (TD).
 51 !Do not modify the following lines by hand.
 52 #undef ABI_FUNC
 53 #define ABI_FUNC 'dfptnl_doutput'
 54  use interfaces_14_hidewrite
 55 !End of the abilint section
 56 
 57  implicit none
 58 
 59 !Arguments -------------------------------
 60 !scalars
 61  integer,intent(in) :: mband,mpert,nkpt,unddb,natom,ntypat
 62 !arrays
 63  integer,intent(in) :: blkflg(3,mpert,3,mpert,3,mpert)
 64  real(dp),intent(in) :: d3(2,3,mpert,3,mpert,3,mpert)
 65 
 66 !Local variables -------------------------
 67 !scalars
 68  integer :: choice,i1dir,i1pert,i2dir,i2pert,i3dir,i3pert,index,msize
 69  character(len=500) :: message
 70  type(ddb_type) :: ddb
 71 
 72 !*************************************************************************
 73 
 74  msize = 27*mpert*mpert*mpert
 75  call ddb_malloc(ddb,msize,1,natom,ntypat)
 76 
 77  choice = 2
 78 
 79  ddb%typ = 3
 80  ddb%nrm = one
 81  ddb%qpt = zero   ! this has to be changed in case anharmonic
 82 !force constants have been computed
 83 
 84 
 85 !Write blok of third-order derivatives to ouput file
 86 
 87  write(message,'(a,a,a,a,a)')ch10,&
 88 & ' Matrix of third-order derivatives (reduced coordinates)',ch10,&
 89 & ' before computing the permutations of the perturbations',ch10
 90  call wrtout(ab_out,message,'COLL')
 91 
 92  write(ab_out,*)'    j1       j2       j3              matrix element'
 93  write(ab_out,*)' dir pert dir pert dir pert           real part           imaginary part'
 94 
 95  do i1pert=1,mpert
 96    do i1dir=1,3
 97 
 98      do i2pert=1,mpert
 99        do i2dir=1,3
100 
101          do i3pert=1,mpert
102            do i3dir=1,3
103 
104              index = i1dir + &
105 &             3*((i1pert-1)+mpert*((i2dir-1) + &
106 &             3*((i2pert-1)+mpert*((i3dir-1) + 3*(i3pert-1)))))
107              ddb%flg(index,1) = blkflg(i1dir,i1pert,i2dir,i2pert,i3dir,i3pert)
108              ddb%val(:,index,1)= d3(:,i1dir,i1pert,i2dir,i2pert,i3dir,i3pert)
109 
110              if (blkflg(i1dir,i1pert,i2dir,i2pert,i3dir,i3pert)/=0) then
111 
112                write(ab_out,'(3(i4,i5),2f22.10)')&
113 &               i1dir,i1pert,i2dir,i2pert,i3dir,i3pert,&
114 &               d3(:,i1dir,i1pert,i2dir,i2pert,i3dir,i3pert)
115 
116              end if
117 
118            end do
119          end do
120 
121        end do
122      end do
123 
124    end do
125  end do
126 
127 !Write blok of third-order derivatives to DDB
128  call ddb_write_blok(ddb,1,choice,mband,mpert,msize,nkpt,unddb)
129 
130  call ddb_free(ddb)
131 
132 end subroutine dfptnl_doutput