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synced 2024-08-24 22:21:45 +02:00
%include functionality added
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@ -242,13 +242,18 @@ 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('inline_xyz2', bfdf)) then
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! Forward reading
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write(6,*) 'Reading an inline_xyz block '
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write(6,*) 'Reading an inline_xyz2 block '
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ia = 1
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do while((fdf_bline(bfdf, pline)) .and. (ia .le. na))
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do while(fdf_bline(bfdf, pline))
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if (pline%ntokens == 1) then
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number_of_atoms = fdf_bintegers(pline, 1)
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@ -265,7 +270,7 @@ PROGRAM iochamp
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endif
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enddo
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write(6,*) 'Inline XYZ Coordinates block:'
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write(6,*) 'Inline XYZ2 Coordinates block:'
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do ia= 1, na
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write(6,'(A4,3F10.6)') symbol(ia), (xa(i,ia),i=1,3)
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enddo
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10
src/temp.fdf
Normal file
10
src/temp.fdf
Normal file
@ -0,0 +1,10 @@
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%block inline_xyz2
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6
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C 3.402 0.773 -9.252
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C 4.697 0.791 -8.909
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H 2.933 -0.150 -9.521
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H 2.837 1.682 -9.258
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H 5.262 -0.118 -8.904
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H 5.167 1.714 -8.641
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%endblock inline_xyz2
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@ -40,7 +40,7 @@ energy_tol 0.004
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# An alternative way to provide coordinates
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%block Coordinates
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C 0.00000 1.40272 0
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C 0.00000 1.40272 0 # can have comments in between or after the data
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H 0.00000 2.49029 0
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C -1.21479 0.70136 0
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H -2.15666 1.24515 0
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@ -65,23 +65,19 @@ hypothetical molecule
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%endblock inline_xyz
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## Example explaining the optional comment line in xyz files
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%block inline_xyz2
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3
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O 0 0.00000 0.11779
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H 0 0.75545 -0.47116
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H 0 -0.75545 -0.47116
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%endblock inline_xyz2
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### Read molecule's geometry directly from the xyz file
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%block molecule < "caffeine.xyz"
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%block molecule < caffeine.xyz
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### Two blocks with the same name not supported. Ignored without warning
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%block molecule < "benzene.xyz"
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## To include another file having fdf syntax
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%include temp.fdf
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