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Refactor: modify decimal digit of wfc to 8
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examples/hefei-namd/README

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@@ -1,3 +1,3 @@
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Example case for Hefei-NAMD.
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If cal_syns = 1 , the maximum displacement of all atoms in one step dmax(bohr) need to be set for calculating asynchronous overlap matrix.
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Find overlap matrix file in OUT.autotest/data-0-S and wavefunction file in OUT.autotest/LOWF_GAMMA_S1.dat .
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Find overlap matrix file in OUT.autotest/data-0-S and wavefunction file in OUT.autotest/WFC_NAO_GAMMA1.dat .

examples/wfc/README

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@@ -11,8 +11,8 @@ The wave function is output in a file called 'WAVEFUNC1.txt'
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For LCAO basis:
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- set 'out_wfc_lcao' to '1'
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Several `LOWF_K_#.dat` files will be output in multi-k calculation and
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`LOWF_GAMMA_S1.dat` in gamma-only calculation.
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Several `WFC_NAO_K#.txt` files will be output in multi-k calculation and
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`WFC_NAO_GAMMA1.txt` in gamma-only calculation.
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For the wave functions in Real Space:

source/module_io/write_wfc_nao.cpp

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@@ -173,8 +173,8 @@ void wfc_nao_write2file_complex(const std::string &name, const std::complex<doub
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{
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ModuleBase::WARNING("ModuleIO::write_wfc_nao","Can't write local orbital wave functions.");
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}
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ofs << std::setprecision(25);
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ofs << ik+1 << " (index of k points)" << std::endl;
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ofs << std::setprecision(8);
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ofs << ik+1 << " (index of k points)" << std::endl;
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ofs << kvec_c.x << " " << kvec_c.y << " " << kvec_c.z << std::endl;
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ofs << nbands << " (number of bands)" << std::endl;
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ofs << nlocal << " (number of orbitals)";

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