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xyz file comment line ignored
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@ -166,11 +166,6 @@ PROGRAM iochamp
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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_bnames(pline, 1)
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molecule_name = fdf_get('molecule', 'Unknown molecule')
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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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@ -224,7 +219,7 @@ PROGRAM iochamp
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write(6,*) 'Reading an inline_xyz 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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@ -232,10 +227,6 @@ PROGRAM iochamp
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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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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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@ -265,10 +256,6 @@ PROGRAM iochamp
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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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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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@ -9,6 +9,8 @@ sr_eps 0.001
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sr_adiag 0.05
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energy_tol 0.004
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%block optimization_flags
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optimize_wavefunction no
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optimize_ci No
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@ -16,6 +18,8 @@ energy_tol 0.004
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optimize_orbitals False
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%endblock
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# The sub blocks currently does not parse.
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%block general
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@ -54,7 +58,7 @@ energy_tol 0.004
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%block inline_xyz
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3
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molecule name unknown
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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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@ -76,4 +80,8 @@ H 0 -0.75545 -0.47116
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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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