From d3edbc5c44c8d5c2f9d97ca42f0a0f06e7546d91 Mon Sep 17 00:00:00 2001
From: Matthias Krack <matthias.krack@psi.ch>
Date: Thu, 9 Oct 2003 11:09:46 +0000
Subject: [PATCH] updated

svn-origin-rev: 1668
---
 tests/QS/molecular_states.inp    | 18 +++++++++++++++---
 tests/QS/sample_pdb/water_32.pdb |  3 ++-
 2 files changed, 17 insertions(+), 4 deletions(-)

diff --git a/tests/QS/molecular_states.inp b/tests/QS/molecular_states.inp
index 9344389ebf..141d3cd94b 100644
--- a/tests/QS/molecular_states.inp
+++ b/tests/QS/molecular_states.inp
@@ -2,7 +2,11 @@
  PROGRAM      Quickstep
  PROJECT      molecular_states
  IOLEVEL      10
- FFTLIB       FFTSG
+ FFTLIB       FFTESSL
+&END
+
+&IO
+ COORD_FILE sample_pdb/water_32.pdb
 &END
 
 &CNTL
@@ -15,8 +19,8 @@
 &SETUP
   cell
     parameter 9.865  0.000   0.000 &
-              0.000   9.865   0.000 &
-              0.000   0.000   9.865
+              0.000  9.865   0.000 &
+              0.000  0.000   9.865
   end cell
 &END
 
@@ -39,6 +43,14 @@
  MOLECULAR_STATES
 &END
 
+&MOLECULE TIP3
+ ATOMS
+ O O
+ H H
+ H H
+ END
+&END
+
 &KIND H
  BASIS_SET    DZV-GTH-PADE
  POTENTIAL    GTH
diff --git a/tests/QS/sample_pdb/water_32.pdb b/tests/QS/sample_pdb/water_32.pdb
index 90e01770fb..011aef41ac 100644
--- a/tests/QS/sample_pdb/water_32.pdb
+++ b/tests/QS/sample_pdb/water_32.pdb
@@ -1,5 +1,6 @@
 REMARK PDB
 REMARK TITLE
+&COORD pdb
 ATOM      1  O   TIP3    0      -4.583   5.333   1.560  1.00  0.00      WAT
 ATOM      2  H   TIP3    0      -3.777   5.331   0.943  1.00  0.00      WAT
 ATOM      3  H   TIP3    0      -5.081   4.589   1.176  1.00  0.00      WAT
@@ -96,4 +97,4 @@ ATOM     93  H   TIP3   30      -0.403  -1.349   0.873  1.00  0.00      WAT
 ATOM     94  O   TIP3   31       3.655   3.021   0.988  1.00  0.00      WAT
 ATOM     95  H   TIP3   31       2.706   3.053   1.282  1.00  0.00      WAT
 ATOM     96  H   TIP3   31       3.542   2.615   0.020  1.00  0.00      WAT
-END
+&END