FDE
Parameters for in-DFT frozen-density embedding (FDE). CP2K drives a freeze-and-thaw optimization and spawns another program to perform another calculation on the subsystem. The two codes interact via the embedding potential and densities exchanged on the real-space grid. The nonadditive kinetic-energy functional is taken from the KG_METHOD section. [Edit on GitHub]
Keywords
Keyword descriptions
SECTION_PARAMETERS
Type: logical
Default: F
Lone keyword: T
Description: Controls the activation of the FDE driver. [Edit on GitHub]
COMMAND
Type: string
Default: pymolcas
Usage: COMMAND pymolcas
Description: Shell command used to run the subsystem solver on the generated input file. The input file name is passed as the last argument. [Edit on GitHub]
DENSITY_MIXING
Type: real
Default: 1.00000000E+000
Usage: DENSITY_MIXING 0.5
Description: Linear mixing factor applied to the subsystem density between macro-iterations. 1.0 = no damping. [Edit on GitHub]
EPS_FT_DENSITY
Type: real
Default: 1.00000000E-005
Usage: EPS_FT_DENSITY 1.0E-5
Description: Convergence threshold on the absolute change of the density between freeze-and-thaw iterations. [Edit on GitHub]
EPS_FT_ENERGY
Type: real
Default: 1.00000000E-006
Usage: EPS_FT_ENERGY 1.0E-6
Description: Convergence threshold on the total energy change between freeze-and-thaw iterations. [Edit on GitHub]
FREEZE_AND_THAW
Type: logical
Default: F
Lone keyword: T
Usage: FREEZE_AND_THAW T
Description: Run the freeze-and-thaw loop, relaxing both the environment and the subsystem alternately. If .FALSE., perform a one-shot embedding of the subsystem in the fixed environment density. [Edit on GitHub]
GRID_FILE
Type: string
Default: EMBGRID
Usage: GRID_FILE EMBGRID
Description: File name (in WORKDIR) for the output grid coordinates on which the subsystem solver evaluates and returns the density. [Edit on GitHub]
MAX_FT_ITER
Type: integer
Default: 50
Usage: MAX_FT_ITER 20
Description: Maximum number of freeze-and-thaw iterations. [Edit on GitHub]
MOLCAS_INPUT_TEMPLATE
Type: string
Usage: MOLCAS_INPUT_TEMPLATE sub.template.inp
Description: Path to the OpenMolcas input template for the subsystem (GATEWAY/SEWARD/RASSCF). The driver appends the EMBEDDING block. [Edit on GitHub]
POT_FILE
Type: string
Default: EMBPOT
Usage: POT_FILE EMBPOT
Description: File name (in WORKDIR) for the embedding potential written in OpenMolcas format. [Edit on GitHub]
PROJECT
Type: string
Default: sub
Usage: PROJECT sub
Description: Project name for the active-subsystem calculation. [Edit on GitHub]
RESULT_FILE
Type: string
Default: EMBRES
Usage: RESULT_FILE EMBRES
Description: File name (in WORKDIR) with the scalar results returned by the subsystem solver (embedded energy, Tr(D*v_emb), active nuclear repulsion, number of active electrons). [Edit on GitHub]
RHO_FILE
Type: string
Default: EMBRHOA
Usage: RHO_FILE EMBRHOA
Description: File name (in WORKDIR) with the subsystem density returned by the subsystem solver on the output grid. [Edit on GitHub]
WORKDIR
Type: string
Usage: WORKDIR ./sub
Description: Working directory in which the subsystem calculation is run and the exchange files are written. Defaults to the current working directory. [Edit on GitHub]