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]
Mentions: ⭐HFX with ADMM, ⭐Simulating Vibronic Effects in Optical Spectra, ⭐X-Ray Ab-Initio Correction Scheme, ⭐X-Ray Absorption from TDDFT
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. [Edit on GitHub]
Valid values:
NONEDo not apply any purificationCAUCHYPerform purification via general Cauchy representationCAUCHY_SUBSPACEPerform purification via Cauchy representation in occupied subspaceMO_DIAGCalculate MO derivatives via Cauchy representation by diagonalizationMO_NO_DIAGCalculate MO derivatives via Cauchy representation by inversionMCWEENYPerform original McWeeny purification via matrix multiplicationsNONE_DMDo not apply any purification, works directly with density matrix
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. [Edit on GitHub]
Valid values:
NONENo short name is used, use specific definitions (default)ADMM1ADMM1 method from Guidon2010ADMM2ADMM2 method from Guidon2010ADMMSADMMS method from Merlot2014ADMMPADMMP method from Merlot2014ADMMQADMMQ method from Merlot2014
References: Guidon2010, Merlot2014
Mentions: ⭐HFX with ADMM
BLOCK_LIST
Type: integer[ ]
Repeatable: yes
Usage: BLOCK_LIST {integer} {integer} .. {integer}
Description: Specifies a list of atoms. [Edit on GitHub]
EPS_FILTER
Type: real
Default: 0.00000000E+000
Usage: EPS_FILTER
Description: Define accuracy of DBCSR operations [Edit on GitHub]
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. [Edit on GitHub]
Valid values:
DEFAULTUse PBE-based corrections according to the chosen interaction operator.PBEXUse PBEX functional for exchange correction.NONENo correction: X(D)-x(d)-> 0.OPTXUse OPTX functional for exchange correction.BECKE88XUse Becke88X functional for exchange correction.PBEX_LIBXCUse PBEX functional (LibXC implementation) for exchange correction.BECKE88X_LIBXCUse Becke88X functional (LibXC implementation) for exchange correction.OPTX_LIBXCUse OPTX functional (LibXC implementation) for exchange correction.DEFAULT_LIBXCUse PBE-based corrections (LibXC where possible) to the chosen interaction operator.LDA_X_LIBXCUse Slater X functional (LibXC where possible) for exchange correction.
Mentions: ⭐HFX with ADMM
EXCH_SCALING_MODEL
Type: enum
Default: NONE
Description: Scaling of the exchange correction calculated by the auxiliary density matrix. [Edit on GitHub]
Valid values:
NONENo scaling is enabled, refers to methods ADMM1, ADMM2 or ADMMQ.MERLOTExchange scaling according to Merlot (2014)
METHOD
Type: enum
Default: BASIS_PROJECTION
Description: Method that shall be used for wavefunction fitting. Use BASIS_PROJECTION for MD. [Edit on GitHub]
Valid values:
BASIS_PROJECTIONConstruct auxiliary density matrix from auxiliary basis.BLOCKED_PROJECTION_PURIFY_FULLConstruct auxiliary density from a blocked Fock matrix, but use the original matrix for purification.BLOCKED_PROJECTIONConstruct auxiliary density from a blocked Fock matrix.CHARGE_CONSTRAINED_PROJECTIONConstruct auxiliary density from auxiliary basis enforcing charge constrain.