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
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../../xml/sample.xsd
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../../xml/species.xsd
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# 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
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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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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
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../../xml/sample.xsd
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../../xml/species.xsd
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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
This source diff could not be displayed because it is too large. You can view the blob instead.
include ../Makefile.inc
all: test.r
clean:
rm -f test.r test.xml
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
# 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
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