Commit 6da804a1 by Francois Gygi

added oxygen dimer test


git-svn-id: http://qboxcode.org/svn/qb/trunk@1776 cba15fb0-1239-40c8-b417-11db7ca47a34
parent 6df1a48f
../potentials/H_HSCV_PBE-1.0.xml
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include ../Makefile.inc
all: test.r
clean:
rm -f test.r test.xml
test.r: test.i
$(QBOX_CMD) $^ > $@
../potentials/O_HSCV_PBE-1.0.xml
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../../xml/sample.xsd
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../../xml/species.xsd
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# 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
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