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partly update the 19_NO_KP_OH_nscf exxample and related codes
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docs/advanced/input_files/input-main.md

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@@ -1780,15 +1780,16 @@ These variables are used to control the output of properties.
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- nspin = 4: `hks12k1_nao.txt` for the Hamiltonian matrix at the 1st k-point, and `sks12k1_nao.txt` for the overlap matrix for the 1st k-point, ...;
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- **Default**: False 8
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- **Unit**: Ry
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- **NOTE**: In the 3.10-LTS version, the file names are `data-0-H.ref` and `data-0-S.ref`, etc.
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- **NOTE**: In the 3.10-LTS version, the file names are `data-0-H` and `data-0-S`, etc.
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### out_mat_hs2
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- **Type**: Boolean
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- **Availability**: Numerical atomic orbital basis (not gamma-only algorithm)
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- **Description**: Whether to print files containing the Hamiltonian matrix $H(R)$ (in Ry) and overlap matrix $S(R)$ into files in the directory `OUT.${suffix}`. For more information, please refer to [hs_matrix.md](../elec_properties/hs_matrix.md#out_mat_hs2).
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- **Default**: False
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- **Unit**: Ry
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- **NOTE**: In the 3.10-LTS version, the file names are `data-HR-sparse_SPIN0.csr` and `data-SR-sparse_SPIN0.csr`, etc.
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### out_mat_tk
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source/module_io/write_HS_R.h

Lines changed: 3 additions & 3 deletions
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@@ -23,7 +23,7 @@ namespace ModuleIO
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const std::vector<std::map<int, std::map<TAC, RI::Tensor<double>>>>* Hexxd = nullptr,
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const std::vector<std::map<int, std::map<TAC, RI::Tensor<std::complex<double>>>>>* Hexxc = nullptr,
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#endif
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const std::string& SR_filename = "sr_nao.csr",
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const std::string& SR_filename = "srs1_nao.csr",
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const std::string& HR_filename_up = "hrs1_nao.csr",
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const std::string HR_filename_down = "hrs2_nao.csr",
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const bool& binary = false,
@@ -60,14 +60,14 @@ namespace ModuleIO
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const Grid_Driver& grid,
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const TwoCenterBundle& two_center_bundle,
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const LCAO_Orbitals& orb,
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const std::string& TR_filename = "tr_nao.csr",
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const std::string& TR_filename = "trs1_nao.csr",
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const bool& binary = false,
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const double& sparse_threshold = 1e-10);
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void output_SR(Parallel_Orbitals& pv,
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const Grid_Driver& grid,
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hamilt::Hamilt<std::complex<double>>* p_ham,
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const std::string& SR_filename = "sr_nao.csr",
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const std::string& SR_filename = "srs1_nao.csr",
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const bool& binary = false,
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const double& sparse_threshold = 1e-10);
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} // namespace ModuleIO

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