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Change the 'standard' suffix for input decks from .in to .nw

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This commit is contained in:
David E Bernholdt 1995-11-27 22:21:31 +00:00
parent e74256f85e
commit 173ae8e934
4 changed files with 60 additions and 5 deletions
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2
contrib/ibm_sp@anl/interactive
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@ -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
#
#

8
contrib/ibm_sp@anl/runnwchem
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@ -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

5
src/empty.nw Normal file
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@ -0,0 +1,5 @@
restart h2o
task scf

50
src/nwchem.nw Normal file
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@ -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