AUXILIARY_DENSITY_MATRIX_METHOD
References: Guidon2010
Parameters needed for the ADMM method. [Edit on GitHub]
Keywords
Keyword descriptions
- ADMM_PURIFICATION_METHOD: enum = MO_DIAG
Valid values:
NONE
Do not apply any purificationCAUCHY
Perform purification via general Cauchy representationCAUCHY_SUBSPACE
Perform purification via Cauchy representation in occupied subspaceMO_DIAG
Calculate MO derivatives via Cauchy representation by diagonalizationMO_NO_DIAG
Calculate MO derivatives via Cauchy representation by inversionMCWEENY
Perform original McWeeny purification via matrix multiplicationsNONE_DM
Do not apply any purification, works directly with density matrix
Method that shall be used for wavefunction fitting. Use MO_DIAG for MD. [Edit on GitHub]
- BLOCK_LIST: integer
Keyword can be repeated.
Usage: LIST {integer} {integer} .. {integer}
Specifies a list of atoms. [Edit on GitHub]
- EPS_FILTER: real = 0.00000000E+000
Usage: EPS_FILTER
Define accuracy of DBCSR operations [Edit on GitHub]
- EXCH_CORRECTION_FUNC: enum = DEFAULT
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.
Exchange functional which is used for the ADMM correction. LibXC implementations require linking with LibXC [Edit on GitHub]
- EXCH_SCALING_MODEL: enum = NONE
Valid values:
NONE
No scaling is enabled, refers to methods ADMM1, ADMM2 or ADMMQ.MERLOT
Exchange scaling according to Merlot (2014)
Scaling of the exchange correction calculated by the auxiliary density matrix. [Edit on GitHub]
- METHOD: enum = BASIS_PROJECTION
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.
Method that shall be used for wavefunction fitting. Use BASIS_PROJECTION for MD. [Edit on GitHub]
- OPTX_A1: real = 1.05151000E+000
OPTX a1 coefficient [Edit on GitHub]
- OPTX_A2: real = 1.43169000E+000
OPTX a2 coefficient [Edit on GitHub]
- OPTX_GAMMA: real = 6.00000000E-003
OPTX gamma coefficient [Edit on GitHub]