From 173ae8e9347d9d986ca57bf8d89686b1fa5e37b8 Mon Sep 17 00:00:00 2001
From: David E Bernholdt <bernholdtde@ornl.gov>
Date: Mon, 27 Nov 1995 22:21:31 +0000
Subject: [PATCH] Change the 'standard' suffix for input decks from .in to .nw

---
 contrib/ibm_sp@anl/interactive |  2 +-
 contrib/ibm_sp@anl/runnwchem   |  8 +++---
 src/empty.nw                   |  5 ++++
 src/nwchem.nw                  | 50 ++++++++++++++++++++++++++++++++++
 4 files changed, 60 insertions(+), 5 deletions(-)
 create mode 100644 src/empty.nw
 create mode 100644 src/nwchem.nw

diff --git a/contrib/ibm_sp@anl/interactive b/contrib/ibm_sp@anl/interactive
index cd2e1b7a44..8ba3e4b55d 100644
--- a/contrib/ibm_sp@anl/interactive
+++ b/contrib/ibm_sp@anl/interactive
@@ -11,7 +11,7 @@ echo "                    "
 # argument 2 = full pathname of input file
 
 # e.g.
-#     interactive /tmp /sphome/harrison/test.in 
+#     interactive /tmp /sphome/harrison/test.nw 
 #
 
 #
diff --git a/contrib/ibm_sp@anl/runnwchem b/contrib/ibm_sp@anl/runnwchem
index d41ddb789a..dc2fdfff65 100644
--- a/contrib/ibm_sp@anl/runnwchem
+++ b/contrib/ibm_sp@anl/runnwchem
@@ -10,11 +10,11 @@ echo "                    "
 # argument 1 = work directory (made if ncessary)
 # argument 2 = full pathname of input file
 # argument 3 = full pathname of output file which defaults
-#              to name of input file with .in replaced by .out
+#              to name of input file with .nw replaced by .out
 # e.g.
-#     runnwchem /tmp /sphome/harrison/test.in 
+#     runnwchem /tmp /sphome/harrison/test.nw 
 #     or
-#     runnwchem /tmp /sphome/harrison/test.in /sphome/harrison/test.out
+#     runnwchem /tmp /sphome/harrison/test.nw /sphome/harrison/test.out
 #
 set STATUS = 0
 #
@@ -25,7 +25,7 @@ setenv INPUT $argv[2]
 if ($#argv >= 3) then
   setenv OUTPUT $argv[3]
 else
-  setenv OUTPUT `dirname $INPUT`/`basename $INPUT .in`.out
+  setenv OUTPUT `dirname $INPUT`/`basename $INPUT .nw`.out
 endif
 #
 # Path to executable
diff --git a/src/empty.nw b/src/empty.nw
new file mode 100644
index 0000000000..80286c6bdf
--- /dev/null
+++ b/src/empty.nw
@@ -0,0 +1,5 @@
+restart h2o
+
+task scf
+
+
diff --git a/src/nwchem.nw b/src/nwchem.nw
new file mode 100644
index 0000000000..138750f7d7
--- /dev/null
+++ b/src/nwchem.nw
@@ -0,0 +1,50 @@
+title; Water in 6-31g basis set
+
+start h2o
+
+memory 24 mb
+
+print low
+
+geometry
+  O      0.00000000    0.00000000    0.00000000
+  H      0.00000000    1.93042809   -1.10715266
+  H      0.00000000   -1.43042809   -1.60715266
+end
+
+basis segment
+  H library sto-3g file ../src/basis/library
+  O library sto-3g file ../src/basis/library
+end
+
+basis "test mo basis" nosegment
+  O s
+          322.037000    0.059239
+           48.430800    0.351500
+           10.420600    0.707658
+  O sp
+            7.402940   -0.404453   0.244586
+            1.576200    1.221560   0.853955
+  O sp
+            0.373684    1.000000   1.000000
+  H  s
+            5.447178    0.156285
+            0.824547    0.904691
+  H  s
+            0.183192    1.000000
+end
+
+task scf
+
+scf
+  maxiter 20
+#  print none
+end
+
+#gradient
+#  print none
+#end
+
+#stepper
+#  print default
+#end