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https://github.com/TREX-CoE/fparser.git
synced 2024-12-23 04:44:04 +01:00
lists int and floats working within limits
This commit is contained in:
Ravindra Shinde
parent
44f8276ff6
commit
3c64728501
@ -16,6 +16,7 @@ PROGRAM iochamp
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character(len=30) :: keyword(5), argument(5)
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integer(sp) :: i, j, ia, na, external_entry, number_of_atoms
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integer(sp) :: isa(maxa)
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real(dp) :: coeff(maxa)
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real(sp) :: wmix
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real(dp) :: cutoff, phonon_energy, factor
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real(dp) :: xa(3, maxa)
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@ -276,93 +277,47 @@ PROGRAM iochamp
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enddo
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endif
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write(6,'(A)')
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write(6,*) '------------------------------------------------------'
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! if ( fdf_block('ListBlock',bfdf) ) then
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! i = 0
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! do while ( fdf_bline(bfdf,pline) )
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! i = i + 1
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! na = fdf_bnlists(pline)
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! write(*,'(2(a,i0),a)') 'Listblock line: ',i,' has ',na,' lists'
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! do ia = 1 , na
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! j = -1
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! call fdf_bilists(pline,ia,j,isa)
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! write(*,'(tr5,2(a,i0),a)') 'list ',ia,' has ',j,' entries'
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! call fdf_bilists(pline,ia,j,isa)
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! write(*,'(tr5,a,1000(tr1,i0))') 'list: ',isa(1:j)
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! end do
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! end do
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! end if
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if ( fdf_block('ListBlock',bfdf) ) then
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i = 0
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do while ( fdf_bline(bfdf,pline) )
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i = i + 1
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na = fdf_bnlists(pline)
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write(*,'(2(a,i0),a)') 'Listblock line: ',i,' has ',na,' lists'
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do ia = 1 , na
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j = -1
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! Check lists
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if ( fdf_islinteger('MyList') .and. fdf_islist('MyList') &
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.and. (.not. fdf_islreal('MyList')) ) then
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na = -1
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call fdf_list('MyList',na,isa)
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if ( na < 2 ) stop 1
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write(*,'(tr1,a,i0,a)') 'MyList has ',na,' entries'
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call fdf_list('MyList',na,isa)
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write(*,'(tr5,a,1000(tr1,i0))') 'MyList: ',isa(1:na)
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else
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write(*,*)'MyList was not recognized'
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stop 1
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end if
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call fdf_bilists(pline,ia,j,isa)
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write(*,'(tr5,2(a,i0),a)') 'list ',ia,' has ',j,' entries'
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call fdf_bilists(pline,ia,j,isa)
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write(*,'(tr5,a,1000(tr1,i0))') 'list: ',isa(1:j)
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if ( fdf_islinteger('MyListOne') .and. fdf_islist('MyListOne') &
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.and. (.not. fdf_islreal('MyListOne')) ) then
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na = -1
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call fdf_list('MyListOne',na,isa)
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if ( na /= 1 ) stop 1
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write(*,'(tr1,a,i0,a)') 'MyListOne has ',na,' entries'
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call fdf_list('MyListOne',na,isa)
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write(*,'(tr5,a,1000(tr1,i0))') 'MyListOne: ',isa(1:na)
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else
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write(*,*)'MyListOne was not recognized'
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stop 1
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end do
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end do
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end if
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if ( fdf_islreal('MyListR') .and. fdf_islist('MyListR') &
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.and. (.not. fdf_islinteger('MyListR')) ) then
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if ( fdf_islreal('list_floats') .and. fdf_islist('list_floats') &
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.and. (.not. fdf_islinteger('list_floats')) ) then
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na = -1
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call fdf_list('MyListR',na,listr)
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write(*,'(tr1,a,i0,a)') 'MyListR has ',na,' entries'
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call fdf_list('list_floats',na,listr)
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write(*,'(tr1,a,i0,a)') 'list_floats has ',na,' entries'
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if ( na < 2 ) stop 1
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call fdf_list('MyListR',na,listr)
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write(*,'(tr5,a,1000(tr1,f4.1))') 'MyListR: ',listr(1:na)
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call fdf_list('list_floats',na,listr)
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write(*,'(tr5,a,1000(tr1,f12.8))') 'list_floats: ',listr(1:na)
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else
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write(*,*)'MyListR was not recognized'
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write(*,*)'list_floats was not recognized'
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stop 1
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end if
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if ( fdf_islreal('MyListROne') .and. fdf_islist('MyListROne') &
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.and. (.not. fdf_islinteger('MyListROne')) ) then
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na = -1
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call fdf_list('MyListROne',na,listr)
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if ( na /= 1 ) stop 1
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write(*,'(tr1,a,i0,a)') 'MyListROne has ',na,' entries'
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call fdf_list('MyListROne',na,listr)
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write(*,'(tr5,a,1000(tr1,f4.1))') 'MyListROne: ',listr(1:na)
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else
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write(*,*)'MyListROne was not recognized'
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stop 1
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end if
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if ( fdf_islist('externalentry') ) then
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write(*,*) 'externalentry is a list'
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else
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write(*,*) 'externalentry is not a list'
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end if
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external_entry = fdf_integer('externalentry', 60)
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write(6,*) 'ExternalEntry:', external_entry
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axis = fdf_string('AxisXY', 'Cartesian')
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status = fdf_string('StatusXY', 'Enabled')
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write(6,*) 'Axis: ', TRIM(axis), ' | ', TRIM(status)
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! Shutdown and deallocates fdf structure
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call fdf_shutdown()
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!----------------------------------------------------------------------------END
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@ -58,10 +58,10 @@ energy_tol 0.004
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%block inline_xyz
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3
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hypothetical molecule
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Nh 1.50 1.108000 -3
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Ox 0.333000 0 45
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Pd -1.431000 -1.108000 20
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O 4.013 0.831 -9.083
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H 4.941 0.844 -8.837
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H 3.750 -0.068 -9.293
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%endblock inline_xyz
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@ -80,4 +80,15 @@ hypothetical molecule
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## To include another file having fdf syntax
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%include temp.fdf
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%include temp.fdf
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## Lists
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%block ListBlock
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list_integers [1 to 6 7 9 10 ] [ 1 to 7 8 9 11 12 ]
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%endblock ListBlock
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list_floats [ 0.94725807 -0.09274559 -0.05238276 -0.05238264 -0.04867531 -0.04162750 -0.04054186 -0.04017050 -0.04017045 -0.02963522 -0.02749165 -0.02351945 0.02056895 0.02056894 -0.01996166 0.01987062 0.01987060]
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