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Commit 412ee2e

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abacus_fixer
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update write_dmk.cpp
1 parent a6441ab commit 412ee2e

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source/source_io/module_dm/write_dmk.cpp

Lines changed: 2 additions & 1 deletion
Original file line numberDiff line numberDiff line change
@@ -281,14 +281,15 @@ void ModuleIO::write_dmk(const std::vector<std::vector<T>>& dmk,
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ofs << " " << nspin << " # number of spin directions" << std::endl;
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ofs << " " << ispin << " # this spin index" << std::endl;
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ofs << " " << efs[ispin] << " # Fermi energy in Ry " << std::endl;
284-
ofs << " " << nlocal << " # number of localized basis " << std::endl;
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ofs << " " << kv.get_nkstot_full() << " # total k points " << std::endl;
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ofs << " " << kv.get_nkstot() << " # total k points after symmetrized (if open) " << std::endl;
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ofs << " " << kv.kvec_c[ik].x << " " << kv.kvec_c[ik].y << " " << kv.kvec_c[ik].z
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<< " # k point coordinate (Cartesian) " << std::endl;
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ofs << " " << kv.kvec_d[ik].x << " " << kv.kvec_d[ik].y << " " << kv.kvec_d[ik].z
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<< " # k point coordinate (direct) " << std::endl;
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ofs << " " << kv.wk[ik] << " # weight of this k point" << std::endl;
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ofs << " " << nlocal << " # number of localized basis " << std::endl;
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ofs << " " << nlocal << " " << nlocal << " # size of this matrix " << std::endl;
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ofs << std::fixed;
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ofs << std::scientific;

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