AUXILIARY_DENSITY_MATRIX_METHOD

References: Guidon2010

Controls the auxiliary density matrix method (ADMM), which evaluates Hartree-Fock exchange on a smaller auxiliary basis and adds an exchange correction. [Edit on GitHub]

Keywords

Keyword descriptions

ADMM_PURIFICATION_METHOD

Type: enum
Default: MO_DIAG

Description: Method that shall be used for wavefunction fitting. Use MO_DIAG for MD.

Valid values:

  • NONE Do not apply any purification

  • CAUCHY Perform purification via general Cauchy representation

  • CAUCHY_SUBSPACE Perform purification via Cauchy representation in occupied subspace

  • MO_DIAG Calculate MO derivatives via Cauchy representation by diagonalization

  • MO_NO_DIAG Calculate MO derivatives via Cauchy representation by inversion

  • MCWEENY Perform original McWeeny purification via matrix multiplications

  • NONE_DM Do not apply any purification, works directly with density matrix

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ADMM_TYPE

Type: enum
Default: NONE

Description: Named ADMM variant from the literature. This shortcut sets METHOD, ADMM_PURIFICATION_METHOD, and EXCH_SCALING_MODEL consistently for the selected variant.

Valid values:

  • NONE No short name is used, use specific definitions (default)

  • ADMM1 ADMM1 method from Guidon2010

  • ADMM2 ADMM2 method from Guidon2010

  • ADMMS ADMMS method from Merlot2014

  • ADMMP ADMMP method from Merlot2014

  • ADMMQ ADMMQ method from Merlot2014

References: Guidon2010, Merlot2014

Mentions: ⭐HFX with ADMM

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BLOCK_LIST

Type: integer[ ]
Repeatable: yes
Usage: BLOCK_LIST {integer} {integer} .. {integer}

Description: Specifies a list of atoms.

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EPS_FILTER

Type: real
Default: 0.00000000E+000
Usage: EPS_FILTER

Description: Define accuracy of DBCSR operations

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EXCH_CORRECTION_FUNC

Type: enum
Default: DEFAULT

Description: Exchange functional used for the ADMM correction. It should be chosen consistently with the exchange functional in the main XC setup. LibXC implementations require linking with LibXC.

Valid values:

  • DEFAULT Use PBE-based corrections according to the chosen interaction operator.

  • PBEX Use PBEX functional for exchange correction.

  • NONE No correction: X(D)-x(d)-> 0.

  • OPTX Use OPTX functional for exchange correction.

  • BECKE88X Use Becke88X functional for exchange correction.

  • PBEX_LIBXC Use PBEX functional (LibXC implementation) for exchange correction.

  • BECKE88X_LIBXC Use Becke88X functional (LibXC implementation) for exchange correction.

  • OPTX_LIBXC Use OPTX functional (LibXC implementation) for exchange correction.

  • DEFAULT_LIBXC Use PBE-based corrections (LibXC where possible) to the chosen interaction operator.

  • LDA_X_LIBXC Use Slater X functional (LibXC where possible) for exchange correction.

Mentions: ⭐HFX with ADMM

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EXCH_SCALING_MODEL

Type: enum
Default: NONE

Description: Scaling of the exchange correction calculated by the auxiliary density matrix.

Valid values:

  • NONE No scaling is enabled, refers to methods ADMM1, ADMM2 or ADMMQ.

  • MERLOT Exchange scaling according to Merlot (2014)

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METHOD

Type: enum
Default: BASIS_PROJECTION

Description: Method that shall be used for wavefunction fitting. Use BASIS_PROJECTION for MD.

Valid values:

  • BASIS_PROJECTION Construct auxiliary density matrix from auxiliary basis.

  • BLOCKED_PROJECTION_PURIFY_FULL Construct auxiliary density from a blocked Fock matrix, but use the original matrix for purification.

  • BLOCKED_PROJECTION Construct auxiliary density from a blocked Fock matrix.

  • CHARGE_CONSTRAINED_PROJECTION Construct auxiliary density from auxiliary basis enforcing charge constrain.

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OPTX_A1

Type: real
Default: 1.05151000E+000

Description: OPTX a1 coefficient

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OPTX_A2

Type: real
Default: 1.43169000E+000

Description: OPTX a2 coefficient

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OPTX_GAMMA

Type: real
Default: 6.00000000E-003

Description: OPTX gamma coefficient

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