From 1f6b634d06b4530d26d60e691e1f5182c4d463ca Mon Sep 17 00:00:00 2001
From: Ravindra Shinde <neelravi@gmail.com>
Date: Thu, 18 Feb 2021 23:21:04 +0100
Subject: [PATCH] xyz file comment line ignored

---
 src/iochamp.f90    | 21 ++++-----------------
 src/test-champ.inp | 10 +++++++++-
 2 files changed, 13 insertions(+), 18 deletions(-)

diff --git a/src/iochamp.f90 b/src/iochamp.f90
index 3ba3e74..a6de4ae 100644
--- a/src/iochamp.f90
+++ b/src/iochamp.f90
@@ -165,12 +165,7 @@ PROGRAM iochamp
             write(*,*) "number of atoms", number_of_atoms
           endif
           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
             symbol(ia) = fdf_bnames(pline, 1)
             do i= 1, 3
@@ -224,18 +219,14 @@ PROGRAM iochamp
     write(6,*) 'Reading an inline_xyz block  '
     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)
         write(*,*) "Number of atoms", number_of_atoms
       endif
       na = number_of_atoms
 
-      if (pline%ntokens == 1) then      
-        molecule_name =  fdf_string('', 'Unknown molecule') 
-      endif
-
       if (pline%ntokens == 4) then
         symbol(ia) = fdf_bnames(pline, 1)
         do i= 1, 3
@@ -264,11 +255,7 @@ PROGRAM iochamp
             write(*,*) "Number of atoms", number_of_atoms
           endif
           na = number_of_atoms
-    
-          if (pline%ntokens == 1) then      
-            molecule_name =  fdf_string('', 'Unknown molecule') 
-          endif
-    
+        
           if (pline%ntokens == 4) then
             symbol(ia) = fdf_bnames(pline, 1)
             do i= 1, 3
diff --git a/src/test-champ.inp b/src/test-champ.inp
index 24c2036..4d84f2b 100644
--- a/src/test-champ.inp
+++ b/src/test-champ.inp
@@ -9,6 +9,8 @@ sr_eps 		  0.001
 sr_adiag 	  0.05
 energy_tol 	0.004
 
+
+
 %block optimization_flags
    optimize_wavefunction 		no		
    optimize_ci 		 		      No
@@ -16,6 +18,8 @@ energy_tol 	0.004
    optimize_orbitals			  False
 %endblock
 
+
+
 # The sub blocks currently does not parse. 
 
 %block general
@@ -54,7 +58,7 @@ energy_tol 	0.004
 
 %block inline_xyz 
 3
-molecule name unknown
+hypothetical molecule
  Nh   1.50  1.108000      -3
  Ox   0.333000  0         45
  Pd  -1.431000  -1.108000  20
@@ -76,4 +80,8 @@ H   0  -0.75545   -0.47116
 
 %block molecule < "caffeine.xyz"
 
+
+
+### Two blocks with the same name not supported. Ignored without warning
+
 %block molecule < "benzene.xyz"