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hongriTianqihongriTianqi
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test(integrate): istate calculation in lcao
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‎tests/integrate/312_NO_GO_wfc_istate/INPUT‎

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INPUT_PARAMETERS
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#Parameters (System)
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suffix autotest
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ntype 1
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nbands 4
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stru_file STRU
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kpoint_file KPT
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pseudo_dir ../tools/PP_ORB/
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orbital_dir ../tools/PP_ORB/
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latname sc
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#Parameters (PW)
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ecutwfc 25.0 # Rydberg
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#Parameters (electronic)
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basis_type lcao
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scf_thr 1e-10
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calculation istate
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gamma_only 1
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read_file_dir ./

‎tests/integrate/312_NO_GO_wfc_istate/KPT‎

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K_POINTS
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0
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Gamma
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1 1 1 0 0 0

‎tests/integrate/312_NO_GO_wfc_istate/LOWF_GAMMA_S1.dat‎

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4 (number of bands)
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10 (number of orbitals)
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1 (band)
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-7.57096415e-01 (Ry)
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2.00000000e+00 (Occupations)
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-5.37362289e-01 -3.68451648e-02 -1.55131570e-02 -2.64865890e-16 1.05515886e-16
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-5.37362289e-01 -3.68451648e-02 1.55131570e-02 2.31512618e-16 -9.17998044e-17
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2 (band)
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3.05607270e-01 (Ry)
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0.00000000e+00 (Occupations)
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1.86655079e+00 -5.99493369e-01 6.23278504e-02 -6.10257790e-16 -1.07130366e-15
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-1.86655079e+00 5.99493369e-01 6.23278504e-02 -9.70034830e-16 3.67511274e-16
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3 (band)
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7.03394915e-01 (Ry)
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0.00000000e+00 (Occupations)
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3.77198799e-02 5.60791988e-01 2.09803877e-02 4.76540590e-17 -1.21321449e-16
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3.77198799e-02 5.60791988e-01 -2.09803877e-02 -8.28199028e-16 8.17735629e-17
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4 (band)
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1.63463390e+00 (Ry)
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0.00000000e+00 (Occupations)
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1.12080703e+00 -7.94507151e-01 6.75140264e-01 -8.64606026e-16 -1.08079951e-15
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-1.12080703e+00 7.94507151e-01 6.75140264e-01 -2.39467947e-15 1.47720374e-16

‎tests/integrate/312_NO_GO_wfc_istate/STRU‎

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#This is the atom file containing all the information
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#about the lattice structure.
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ATOMIC_SPECIES
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H 1.0008 H_ONCV_PBE-1.0.upf
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NUMERICAL_ORBITAL
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H_gga_6au_60Ry_2s1p.orb
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LATTICE_CONSTANT
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10.0 #Lattice constant
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ATOMIC_POSITIONS
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Cartesian #Cartesian(Unit is LATTICE_CONSTANT)
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H #Name of element
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0.0 #Magnetic for this element.
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2 #Number of atoms
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0.00 0.00 -0.0661400 0 0 0 #x,y,z, move_x, move_y, move_z
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0.00 0.00 0.0661400 0 0 0 #x,y,z, move_x, move_y, move_z

‎tests/integrate/312_NO_GO_wfc_istate/jd‎

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istate calculation for lcao gamma_only

‎tests/integrate/312_NO_GO_wfc_istate/result.ref‎

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BAND1_CHG 2.00064
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BAND2_CHG 2.00508
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BAND3_CHG 2.0031
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BAND4_CHG 2.01085
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BAND1_SPIN0_CHG.cube 2.06078
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BAND2_SPIN0_CHG.cube 2.07625
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BAND3_SPIN0_CHG.cube 2.07026
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BAND4_SPIN0_CHG.cube 2.0698
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totaltimeref 0.39732

‎tests/integrate/CASES‎

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311_NO_GO_S2_elec_minus
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312_NO_GO_wfc_out
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312_NO_GO_wfc_ienvelope
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312_NO_GO_wfc_istate
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320_NO_GO_MD_FIRE
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320_NO_GO_MD_NVE
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320_NO_GO_MD_NVT

‎tests/integrate/CMakeLists.txt‎

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)
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add_executable(sum_ENV_H2 ${ABACUS_TEST_DIR}/integrate/tools/sum_ENV_H2.cpp)
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install(TARGETS sum_ENV_H2 DESTINATION ${ABACUS_TEST_DIR}/integrate/tools/)
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add_executable(sum_BAND_CHG_H2 ${ABACUS_TEST_DIR}/integrate/tools/sum_BAND_CHG_H2.cpp)
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install(TARGETS sum_BAND_CHG_H2 DESTINATION ${ABACUS_TEST_DIR}/integrate/tools/)
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add_executable(sum_BAND_CHG_H2_cube ${ABACUS_TEST_DIR}/integrate/tools/sum_BAND_CHG_H2_cube.cpp)
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install(TARGETS sum_BAND_CHG_H2_cube DESTINATION ${ABACUS_TEST_DIR}/integrate/tools/)
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endif()

‎tests/integrate/tools/catch_properties.sh‎

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#--------------------------------------------
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# if NOT non-self-consistent calculations
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#--------------------------------------------
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if [ $calculation != "nscf" ] && [ $calculation != "ienvelope" ]; then
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if [ $calculation != "nscf" ] && [ $calculation != "ienvelope" ]\
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&& [ $calculation != "istate" ] ; then
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etot=`grep ETOT_ $running_path | awk '{print $2}'`
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etotperatom=`awk 'BEGIN {x='$etot';y='$natom';printf "%.10f\n",x/y}'`
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echo "etotref $etot" >>$1
@@ -142,12 +143,42 @@ fi
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if [ $calculation == "ienvelope" ]; then
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nfile=0
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envfiles=`ls OUT.autotest/ | grep ENV`
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for env in $envfiles;
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do
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nelec=`../tools/sum_ENV_H2 OUT.autotest/$env`
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nfile=$(($nfile+1))
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echo "nelec$nfile $nelec" >>$1
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done
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if test -z "$envfiles"; then
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echo "Can't find ENV(-elope) files"
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exit 1
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else
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for env in $envfiles;
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do
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nelec=`../tools/sum_ENV_H2 OUT.autotest/$env`
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nfile=$(($nfile+1))
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echo "nelec$nfile $nelec" >>$1
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done
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fi
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fi
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if [ $calculation == "istate" ]; then
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chgfiles=`ls OUT.autotest/ | grep -E '_CHG$'`
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if test -z "$chgfiles"; then
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echo "Can't find BAND_CHG files"
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exit 1
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else
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for chg in $chgfiles;
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do
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total_chg=`../tools/sum_BAND_CHG_H2 OUT.autotest/$chg`
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echo "$chg $total_chg" >>$1
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done
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fi
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cubefiles=`ls OUT.autotest/ | grep -E '.cube$'`
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if test -z "$cubefiles"; then
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echo "Can't find BAND_CHG files"
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exit 1
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else
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for cube in $cubefiles;
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do
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total_chg=`../tools/sum_BAND_CHG_H2_cube OUT.autotest/$cube`
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echo "$cube $total_chg" >>$1
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done
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fi
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fi
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#echo $total_band

‎tests/integrate/tools/sum_BAND_CHG_H2.cpp‎

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#include <string>
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#include <iostream>
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#include <sstream>
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#include <fstream>
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#include <iomanip>
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#include <cmath>
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using namespace std;
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int main(int argc, char **argv)
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{
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string input_file = argv[1];
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ifstream inp(input_file.c_str(), ios::in);
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if (!inp)
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{
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cout << "\e[1;31m [ FAILED ] \e[0m";
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cout << "Can't find " << input_file << " !" << endl;
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return 1;
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}
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int nx = 0;
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int ny = 0;
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int nz = 0;
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int nr = 0;
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double a0 = 0.0;
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std::string tmpstring;
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getline(inp, tmpstring);
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inp >> a0;
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//std::cout<< "a0 "<< a0<<std::endl;
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for (int i = 0; i < 9; i++) getline(inp, tmpstring);
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inp >> nx >> ny >> nz;
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nr = nx*ny*nz;
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double sum = 0.0;
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double env = 0.0;
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for (int i=0; i< nr; i++)
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{
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inp >> env;
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sum += env;
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}
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double ne = 0.0;
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a0 /= 0.529177;
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ne = sum * a0 * a0 * a0 / nr;
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//std::cout<<nx<<"--"<<ny<<"--"<<nz<<std::endl;
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//std::cout<<" sum = "<<sum<< " ne = "<<ne<<std::endl;
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std::cout<<ne<<std::endl;
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return 0;
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}

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