add si4gs si4cg

git-svn-id: http://qboxcode.org/svn/qb/trunk@1176 cba15fb0-1239-40c8-b417-11db7ca47a34

add si4gs si4cg
git-svn-id: http://qboxcode.org/svn/qb/trunk@1176 cba15fb0-1239-40c8-b417-11db7ca47a34
0e1b90b8 · Francois Gygi · 404f1c9c · 0e1b90b8 · 0e1b90b8 · 0e1b90b8
Commit 0e1b90b8 authored Apr 25, 2012 by Francois Gygi
10 changed files
--- a/test/si4cg/Makefile
+++ b/test/si4cg/Makefile
+include ../Makefile.inc
+all: test.r
+clean:
+	rm -f test.r test.xml
+
+test.r: test.i
+	$(QBOX_CMD) $^ > $@
--- a/test/si4cg/Si_VBC_LDA-1.0.xml
+++ b/test/si4cg/Si_VBC_LDA-1.0.xml
+../potentials/Si_VBC_LDA-1.0.xml
\ No newline at end of file
--- a/test/si4cg/sample.xsd
+++ b/test/si4cg/sample.xsd
+../../xml/sample.xsd
\ No newline at end of file
--- a/test/si4cg/species.xsd
+++ b/test/si4cg/species.xsd
+../../xml/species.xsd
\ No newline at end of file
--- a/test/si4cg/test.i
+++ b/test/si4cg/test.i
+# Si4 geometry optimization
+load ../si4gs/test.xml
+set wf_dyn PSDA
+set ecutprec 2
+set atoms_dyn CG
+run 50 5
+save test.xml
--- a/test/si4gs/Makefile
+++ b/test/si4gs/Makefile
+include ../Makefile.inc
+all: test.r
+clean:
+	rm -f test.r test.xml
+
+test.r: test.i
+	$(QBOX_CMD) $^ > $@
--- a/test/si4gs/Si_VBC_LDA-1.0.xml
+++ b/test/si4gs/Si_VBC_LDA-1.0.xml
+../potentials/Si_VBC_LDA-1.0.xml
\ No newline at end of file
--- a/test/si4gs/sample.xsd
+++ b/test/si4gs/sample.xsd
+../../xml/sample.xsd
\ No newline at end of file
--- a/test/si4gs/species.xsd
+++ b/test/si4gs/species.xsd
+../../xml/species.xsd
\ No newline at end of file
--- a/test/si4gs/test.i
+++ b/test/si4gs/test.i
+# Si4 ground state
+set cell 16 0 0  0 16 0  0 0 16
+species silicon Si_VBC_LDA-1.0.xml
+atom Si1 silicon  3.700  0.000  0.000
+atom Si2 silicon  0.000  2.200  0.000
+atom Si3 silicon -3.700  0.000  0.000
+atom Si4 silicon  0.000 -2.200  0.000
+
+set ecut 6
+set wf_dyn PSDA
+set ecutprec 2
+
+randomize_wf
+run 0 200
+save test.xml