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@@ -2672,14 +2668,11 @@ These variables are relevant to gate field (compensating charge) [Detailed intro
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[back to top](#full-list-of-input-keywords)
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## Exact Exchange (Common)
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## Exact Exchange
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These variables are relevant when using hybrid functionals. Currently ABACUS supports hybrid functionals when *[basis_type](#basis_type)==lcao/lcao_in_pw*.
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Support for hybrid functionals in the *pw [basis_type](#basis_type)* is under active development.
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These variables are relevant when using hybrid functionals.
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The following parameters apply to *[basis_type](#basis_type)==lcao/lcao_in_pw/pw*. For basis specific parameters, see the sections *[Exact Exchange (LCAO/LCAO in PW)](#exact-exchange-lcaolcao-in-pw)* and *[Exact Exchange (PW)](#exact-exchange-pw)*.
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**Availablity**: *[dft_functional](#dft_functional)==hse/hf/pbe0/scan0/opt_orb* or *[rpa](#rpa)==True*.
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**Availablity**: *[dft_functional](#dft_functional)==hse/hf/pbe0/scan0/opt_orb* or *[rpa](#rpa)==True*, and *[basis_type](#basis_type)==lcao/lcao_in_pw*
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### exx_hybrid_alpha
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- True: A two-step method is employed, i.e. in the inner iterations, density matrix is updated, while in the outer iterations, $H_{exx}$ is calculated based on density matrix that converges in the inner iteration.
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-**Default**: True
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## Exact Exchange (LCAO/LCAO in PW)
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These variables are relevant when using hybrid functionals with *[basis_type](#basis_type)==lcao/lcao_in_pw*.
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### exx_hybrid_step
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-**Type**: Integer
@@ -2868,23 +2857,6 @@ These variables are relevant when using hybrid functionals with *[basis_type](#b
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[back to top](#full-list-of-input-keywords)
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## Exact Exchange (PW)
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These variables are relevant when using hybrid functionals with *[basis_type](#basis_type)==pw*. Note that hybrid functionals in *[basis_type](#basis_type)==pw* is under active development, and currently limited to *[nspin](#nspin) == 1 or 2* and *[symmetry](#symmetry)==-1
-**Description**: Whether to use the ACE method (https://doi.org/10.1021/acs.jctc.6b00092) to accelerate the calculation the Fock exchange matrix. Should be set to true most of the time.
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- True: Use the ACE method to calculate the Fock exchange operator.
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- False: Use the traditional method to calculate the Fock exchange operator.
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-**Default**: True
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### exx_gamma_extrapolation
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-**Type**: Boolean
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-**Description**: Whether to use the gamma point extrapolation method to calculate the Fock exchange operator. See [https://doi.org/10.1103/PhysRevB.79.205114](https://doi.org/10.1103/PhysRevB.79.205114) for details. Should be set to true most of the time.
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-**Default**: True
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## Molecular dynamics
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These variables are used to control molecular dynamics calculations. For more information, please refer to [md.md](../md.md#molecular-dynamics) in detail.
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