added test directories

git-svn-id: http://qboxcode.org/svn/qb/trunk@1110 cba15fb0-1239-40c8-b417-11db7ca47a34

test/Makefile

+include Makefile.inc
+testdirs:= h2ogs si2gs cgcell h2ocg
+all:
+	for d in $(testdirs); do (cd $$d; $(MAKE)); done
+clean:
+	for d in $(testdirs); do (cd $$d; $(MAKE) clean); done

test/Makefile.inc

+QBOX_EXE=../../src/qb
+QBOX_CMD=mpirun -np 4 $(QBOX_EXE)

test/cgcell/Makefile

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

test/cgcell/Si_VBC_LDA-1.0.xml

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

test/cgcell/sample.xsd

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

test/cgcell/species.xsd

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

test/cgcell/test.i

+# cgcell.i
+# test cell_dyn=CG option
+
+load ../si2gs/test.xml
+set stress ON
+set debug STRESS
+set ecut 15 
+set ecuts 10
+set wf_dyn PSD
+set ecutprec 4
+
+set cell_dyn CG
+move Si1 by  0.01 -0.02 -0.005
+move Si2 by -0.01  0.02  0.005
+strain 0 0 0 0.01 0 0
+run 0 30
+set cell_dyn CG
+run 50 10 

test/h2ocg/H_HSCV_PBE-1.0.xml

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

test/h2ocg/Makefile

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

test/h2ocg/O_HSCV_PBE-1.0.xml

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

test/h2ocg/sample.xsd

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

test/h2ocg/species.xsd

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

test/h2ocg/test.i

+load ../h2ogs/test.xml
+set wf_dyn PSDA
+set ecutprec 5
+
+set atoms_dyn CG
+run 20 10
+distance O H1
+distance O H2
+angle H1 O H2
+save test.xml

test/h2ogs/H_HSCV_PBE-1.0.xml

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

test/h2ogs/Makefile

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

test/h2ogs/O_HSCV_PBE-1.0.xml

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

test/h2ogs/sample.xsd

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

test/h2ogs/species.xsd

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

test/h2ogs/test.i

+set cell 16 0 0  0 16 0  0 0 16
+species oxygen O_HSCV_PBE-1.0.xml
+species hydrogen H_HSCV_PBE-1.0.xml
+atom O oxygen 0 0 0
+atom H1 hydrogen  1.128  1.444  0.000
+atom H2 hydrogen  1.128 -1.444  0.000
+
+distance O H1
+distance O H2
+angle H1 O H2
+
+set ecut 70
+set wf_dyn PSDA
+set ecutprec 5
+randomize_wf
+run 0 100
+save test.xml

test/si2gs/Makefile

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

test/si2gs/Si_VBC_LDA-1.0.xml

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

test/si2gs/sample.xsd

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

test/si2gs/species.xsd

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

test/si2gs/test.i

+# Si ground state
+set cell 5.13 5.13 0 0 5.13 5.13 5.13 0 5.13
+set ref_cell 5.5 5.5 0  0 5.5 5.5  5.5 0 5.5
+species silicon Si_VBC_LDA-1.0.xml
+ atom Si1 silicon 1.2825 1.2825 1.2825
+ atom Si2 silicon -1.2825 -1.2825 -1.2825
+# Special point in the FCC Brillouin Zone
+# A. Baldereschi, Phys. Rev. B7, 5212 (1973)
+# 12-point set
+kpoint delete 0 0 0
+kpoint add  0.45880  0.14765  0.31115   0.0833333333333333
+kpoint add -0.16350  0.14765 -0.31115   0.0833333333333333 
+kpoint add  0.45880  0.31115  0.14765   0.0833333333333333
+kpoint add  0.16350  0.31115 -0.14765   0.0833333333333333
+kpoint add  0.31115  0.45880  0.14765   0.0833333333333333
+kpoint add -0.31115 -0.16350  0.14765   0.0833333333333333
+kpoint add  0.14765  0.45880  0.31115   0.0833333333333333
+kpoint add -0.14765  0.16350  0.31115   0.0833333333333333
+kpoint add  0.14765  0.31115  0.45880   0.0833333333333333
+kpoint add  0.14765 -0.31115 -0.16350   0.0833333333333333
+kpoint add  0.31115  0.14765  0.45880   0.0833333333333333
+kpoint add  0.31115 -0.14765  0.16350   0.0833333333333333
+set stress ON
+set debug STRESS
+set ecut 15 
+set ecuts 10
+set wf_dyn PSD
+set ecutprec 4
+randomize_wf
+run 30 10
+set wf_diag T
+run 0
+save test.xml