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xyz file comment line ignored

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This commit is contained in:
Ravindra Shinde 2021-02-18 23:21:04 +01:00
parent f393df0756
commit 1f6b634d06
2 changed files with 13 additions and 18 deletions
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15
src/iochamp.f90
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@ -166,11 +166,6 @@ PROGRAM iochamp
endif endif
na = number_of_atoms na = number_of_atoms
if (pline%ntokens == 1) then
! molecule_name = fdf_bnames(pline, 1)
molecule_name = fdf_get('molecule', 'Unknown molecule')
endif
if (pline%ntokens == 4) then if (pline%ntokens == 4) then
symbol(ia) = fdf_bnames(pline, 1) symbol(ia) = fdf_bnames(pline, 1)
do i= 1, 3 do i= 1, 3
@ -224,7 +219,7 @@ PROGRAM iochamp
write(6,*) 'Reading an inline_xyz block ' write(6,*) 'Reading an inline_xyz block '
ia = 1 ia = 1
do while((fdf_bline(bfdf, pline)) .and. (ia .le. na)) do while((fdf_bline(bfdf, pline)))
if (pline%ntokens == 1) then if (pline%ntokens == 1) then
number_of_atoms = fdf_bintegers(pline, 1) number_of_atoms = fdf_bintegers(pline, 1)
@ -232,10 +227,6 @@ PROGRAM iochamp
endif endif
na = number_of_atoms na = number_of_atoms
if (pline%ntokens == 1) then
molecule_name = fdf_string('', 'Unknown molecule')
endif
if (pline%ntokens == 4) then if (pline%ntokens == 4) then
symbol(ia) = fdf_bnames(pline, 1) symbol(ia) = fdf_bnames(pline, 1)
do i= 1, 3 do i= 1, 3
@ -265,10 +256,6 @@ PROGRAM iochamp
endif endif
na = number_of_atoms na = number_of_atoms
if (pline%ntokens == 1) then
molecule_name = fdf_string('', 'Unknown molecule')
endif
if (pline%ntokens == 4) then if (pline%ntokens == 4) then
symbol(ia) = fdf_bnames(pline, 1) symbol(ia) = fdf_bnames(pline, 1)
do i= 1, 3 do i= 1, 3

10
src/test-champ.inp
View File

@ -9,6 +9,8 @@ sr_eps 0.001
sr_adiag 0.05 sr_adiag 0.05
energy_tol 0.004 energy_tol 0.004
%block optimization_flags %block optimization_flags
optimize_wavefunction no optimize_wavefunction no
optimize_ci No optimize_ci No
@ -16,6 +18,8 @@ energy_tol 0.004
optimize_orbitals False optimize_orbitals False
%endblock %endblock
# The sub blocks currently does not parse. # The sub blocks currently does not parse.
%block general %block general
@ -54,7 +58,7 @@ energy_tol 0.004
%block inline_xyz %block inline_xyz
3 3
molecule name unknown hypothetical molecule
Nh 1.50 1.108000 -3 Nh 1.50 1.108000 -3
Ox 0.333000 0 45 Ox 0.333000 0 45
Pd -1.431000 -1.108000 20 Pd -1.431000 -1.108000 20
@ -76,4 +80,8 @@ H 0 -0.75545 -0.47116
%block molecule < "caffeine.xyz" %block molecule < "caffeine.xyz"
### Two blocks with the same name not supported. Ignored without warning
%block molecule < "benzene.xyz" %block molecule < "benzene.xyz"