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Feature: EXX PW for nspin=2
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docs/advanced/input_files/input-main.md

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- [block\_down](#block_down)
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- [block\_up](#block_up)
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- [block\_height](#block_height)
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- [Exact Exchange (Common)](#exact-exchange-common)
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- [Exact Exchange](#exact-exchange)
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- [exx\_hybrid\_alpha](#exx_hybrid_alpha)
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- [exx\_hse\_omega](#exx_hse_omega)
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- [exx\_separate\_loop](#exx_separate_loop)
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- [Exact Exchange (LCAO/LCAO in PW)](#exact-exchange-lcaolcao-in-pw)
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- [exx\_hybrid\_step](#exx_hybrid_step)
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- [exx\_mixing\_beta](#exx_mixing_beta)
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- [exx\_lambda](#exx_lambda)
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- [rpa\_ccp\_rmesh\_times](#rpa_ccp_rmesh_times)
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- [exx\_symmetry\_realspace](#exx_symmetry_realspace)
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- [out\_ri\_cv](#out_ri_cv)
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- [Exact Exchange (PW)](#exact-exchange-pw)
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- [exxace](#exxace)
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- [exx\_gamma\_extrapolation](#exx_gamma_extrapolation)
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- [Molecular Dynamics](#molecular-dynamics)
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- [md\_type](#md_type)
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- [md\_nstep](#md_nstep)
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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
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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
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### exxace
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- **Type**: Boolean
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- **Availability**: *[exx_separate_loop](#exx_separate_loop)==True*.
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- **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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