Commit b0562812 by Francois Gygi

added test directories

git-svn-id: http://qboxcode.org/svn/qb/trunk@1110 cba15fb0-1239-40c8-b417-11db7ca47a34
parent c74ee807
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
QBOX_EXE=../../src/qb
QBOX_CMD=mpirun -np 4 $(QBOX_EXE)
include ../Makefile.inc
all: test.r
clean:
rm -f test.r
test.r: test.i
$(QBOX_CMD) $^ > $@
../potentials/Si_VBC_LDA-1.0.xml
\ No newline at end of file
../../xml/sample.xsd
\ No newline at end of file
../../xml/species.xsd
\ No newline at end of file
# 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
../potentials/H_HSCV_PBE-1.0.xml
\ No newline at end of file
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
\ No newline at end of file
../../xml/sample.xsd
\ No newline at end of file
../../xml/species.xsd
\ No newline at end of file
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
../potentials/H_HSCV_PBE-1.0.xml
\ No newline at end of file
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
\ No newline at end of file
../../xml/sample.xsd
\ No newline at end of file
../../xml/species.xsd
\ No newline at end of file
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
<?xml version="1.0" encoding="UTF-8"?>
<fpmd:species xmlns:fpmd="http://www.quantum-simulation.org/ns/fpmd/fpmd-1.0"
xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance"
xsi:schemaLocation="http://www.quantum-simulation.org/ns/fpmd/fpmd-1.0
species.xsd">
<description>
PSGen-1.6.0 pseudopotential: HSCV H xc=PBE
Generated by PSGen-1.6.0 on 2009-02-15T02:24:50Z
psgen arguments:
-element H -xc PBE -smooth_v -bound l=0:rc=0.5
</description>
<symbol>H</symbol>
<atomic_number>1</atomic_number>
<mass>1.00794</mass>
<norm_conserving_pseudopotential>
<valence_charge>1</valence_charge>
<lmax>0</lmax>
<llocal>0</llocal>
<nquad>0</nquad>
<rquad>0</rquad>
<mesh_spacing>0.01</mesh_spacing>
<projector l="0" size="2537">
<radial_potential>
-5.732000
-5.729439
-5.721756
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-5.691119
-5.668239
-5.640388
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-5.527761
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