AUXILIARY_DENSITY_MATRIX_METHOD

References: Guidon2010

Parameters needed for the ADMM method. [Edit on GitHub]

Keywords

ADMM_PURIFICATION_METHOD: enum = MO_DIAG

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

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:

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_GAMMA: real = 6.00000000E-003: OPTX gamma coefficient [Edit on GitHub]