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Refactor: update charge extra to accelerate md (deepmodeling#4954)
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* Refactor: update charge extra

* Refactor: remove md_prec_level = 2 temporarily

* Tests: update unittests

* Fix: charge allocate in ofdft

* Test: update tests

* Refactor: remove GlobalV in charge extra

* Fix: nspin in charge extra
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YuLiu98 authored Aug 13, 2024
1 parent 74f1cc9 commit 844e0e0
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5 changes: 2 additions & 3 deletions docs/advanced/input_files/input-main.md
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Expand Up @@ -259,7 +259,6 @@
- [md\_tfreq](#md_tfreq)
- [md\_tchain](#md_tchain)
- [md\_pmode](#md_pmode)
- [md\_prec\_level](#md_prec_level)
- [ref\_cell\_factor](#ref_cell_factor)
- [md\_pcouple](#md_pcouple)
- [md\_pfirst, md\_plast](#md_pfirst-md_plast)
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- **Default**: iso
- **Relavent**: [md_tfreq](#md_tfreq), [md_tchain](#md_tchain), [md_pcouple](#md_pcouple), [md_pfreq](#md_pfreq), and [md_pchain](#md_pchain).

### md_prec_level
<!-- ### md_prec_level
- **Type**: Integer
- **Description**: Determine the precision level of variable-cell molecular dynamics calculations.
- 0: FFT grids do not change, only G vectors and K vectors are changed due to the change of lattice vector. This level is suitable for cases where the variation of the volume and shape is not large, and the efficiency is relatively higher.
- 2: FFT grids change per step. This level is suitable for cases where the variation of the volume and shape is large, such as the MSST method. However, accuracy comes at the cost of efficiency.
- **Default**: 0
- **Default**: 0 -->

### ref_cell_factor

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