Feature: add exx_cs_inv_thr to get inverse Coulomb #6793
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mohanchen
reviewed
Dec 17, 2025
| - **Type**: Real | ||
| - **Description**: The accuracy for symmetry analysis. Typically, the default value is good enough, but if the lattice parameters or atom positions in STRU file are not accurate enough, this value should be enlarged. | ||
| > Note: if *[calculation](#calculation)==cell_relax*, this value can be dynamically changed corresponding to the variation of accuracy of the lattice parameters and atom positions during the relaxation. The new value will be printed in `OUT.${suffix}/running_cell-relax.log` in that case. | ||
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| - **Default**: True | ||
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| ### cal_symm_repr | ||
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| - nao+random: add small random numbers on numerical atomic orbitals | ||
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| > Only the `file` option is useful for the lcao basis set, which is mostly used when [calculation](#calculation) is set to `get_wf` and `get_pchg`. See more details in [out_wfc_lcao](#out_wfc_lcao). | ||
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Why a line with '>' here? please check the whole file
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Sorry for changing the format unrelated to this commit. |
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@PeizeLin Inversion of Coulomb using diagonalization, applicable to s/d/z/c, is enabled.
exx_cs_inv_thris used to control the filter threshold.