added oxygen dimer test

git-svn-id: http://qboxcode.org/svn/qb/trunk@1776 cba15fb0-1239-40c8-b417-11db7ca47a34

test/o2gs/H_HSCV_PBE-1.0.xml

+../potentials/H_HSCV_PBE-1.0.xml
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test/o2gs/Makefile

+include ../Makefile.inc
+all: test.r
+clean:
+	rm -f test.r test.xml
+
+test.r: test.i
+	$(QBOX_CMD) $^ > $@

test/o2gs/O_HSCV_PBE-1.0.xml

+../potentials/O_HSCV_PBE-1.0.xml
\ No newline at end of file

test/o2gs/sample.xsd

+../../xml/sample.xsd
\ No newline at end of file

test/o2gs/species.xsd

+../../xml/species.xsd
\ No newline at end of file

test/o2gs/test.i

+# Oxygen dimer
+# triplet state
+set cell 11 0 0  0 11 0  0 0 11
+species oxygen O_HSCV_PBE-1.0.xml
+atom O1 oxygen  1.16  0  0
+atom O2 oxygen -1.16  0  0
+set nspin 2
+set delta_spin 1
+set nempty 4
+set ecut 70
+set wf_dyn JD
+randomize_wf
+run 0 40 5 
+partial_charge O1 1.9
+partial_charge -spin 1 O1 1.9
+partial_charge -spin 2 O1 1.9
+partial_charge O2 1.9
+partial_charge -spin 1 O2 1.9
+partial_charge -spin 2 O2 1.9
+save test.xml