Commit efd39aae by Francois Gygi

added efield test case


git-svn-id: http://qboxcode.org/svn/qb/branches/efield@1640 cba15fb0-1239-40c8-b417-11db7ca47a34
parent ad845e9d
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
set nrowmax 3
# 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 1.000
atom Si2 silicon 0.000 2.200 1.000
atom Si3 silicon -3.700 0.000 1.000
atom Si4 silicon 0.000 -2.200 1.000
set ecut 6
set wf_dyn PSDA
set ecutprec 2
randomize_wf
run 0 200
set e_field 0 0 0.001
set polarization BERRY
run 0 100
set polarization MLWF_REF
run 0 100
set polarization MLWF_REF_Q
run 0 100
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