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https://github.com/TREX-CoE/fparser.git
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external coordinate file reading successful
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@ -1,5 +1,5 @@
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24
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caffeine
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molecule caffeine
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N 1.5808 0.7027 -0.2279
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C 1.7062 -0.7374 -0.2126
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N 0.5340 -1.5671 -0.3503
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@ -148,10 +148,43 @@ PROGRAM iochamp
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! if (fdf_defined('molecule')) then
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! write(6,*) "molecule block has been defined :: molecule's geometry in angstrom units"
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! ! molecule_name = fdf_string('molecule', 'h2o.xyz')
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! ! write(6,*) 'Name of xyz file:', molecule_name
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if (fdf_block('molecule', bfdf)) then
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! External file reading
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write(6,*) 'beginning of external file coordinates block '
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ia = 1
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write(*,*) "linecount", fdf_block_linecount("molecule")
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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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write(*,*) "number of atoms", number_of_atoms
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endif
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na = number_of_atoms
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if (pline%ntokens == 1) then
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molecule_name = fdf_string('', 'Unknown molecule')
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write(6,'(A, 4X, A)') "Comment from the XYZ coordinate external file", molecule_name
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endif
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if (pline%ntokens == 4) then
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symbol(ia) = fdf_bnames(pline, 1)
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do i= 1, 3
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xa(i,ia) = fdf_breals(pline, i)
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enddo
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ia = ia + 1
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endif
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enddo
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endif
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write(6,*) 'Coordinates from Molecule block: External file'
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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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! na = 24 ! debug
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! if (fdf_block('molecule', bfdf)) then
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! ia = 1
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@ -168,10 +201,6 @@ PROGRAM iochamp
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! endif
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! endif
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! write(6,*) 'Coordinates from an external file:'
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! do ia = 1, 24
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! write(6,'(A, 4x, 3F10.6)') symbol(ia), (xa(i,ia),i=1,3)
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! enddo
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write(6,'(A)')
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@ -227,7 +256,7 @@ PROGRAM iochamp
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if (pline%ntokens == 4) then
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symbol(ia) = fdf_bnames(pline, 1)
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do i= 1, na
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do i= 1, 3
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xa(i,ia) = fdf_breals(pline, i)
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enddo
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ia = ia + 1
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@ -65,5 +65,5 @@ molecule name unknown
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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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