GW_RI_RS

Parameters needed to set up a RI-RS based GW calculation [Edit on GitHub]

Keywords

• SECTION_PARAMETERS

• CHUNK_SIZE_DBCSR

• CUTOFF_RADIUS_RI_RS

• GRID_SELECT

• TIKHONOV

Keyword descriptions

SECTION_PARAMETERS: logical = F

Lone keyword: T

Controls the activation of the GW RI-RS calculation. [Edit on GitHub]

CHUNK_SIZE_DBCSR: integer = 256

Usage: CHUNK_SIZE_DBCSR 256

Chunk size for DBCSR matrices [Edit on GitHub]

CUTOFF_RADIUS_RI_RS: real = 1.50000000E+001 [angstrom]

Usage: CUTOFF_RADIUS_RI_RS 15.0

The cutoff radius (in Angstrom) for the Resolution of Identity Real Space Approximation [Edit on GitHub]

GRID_SELECT: integer = 1

Usage: GRID_SELECT 1

Selection of grid type (1) def2-TZVPP (2) cc-pVTZ [Edit on GitHub]

TIKHONOV: real = 1.00000000E-008

Usage: TIKHONOV 1.0E-8

Parameter for regularization used in RI-RS. See Equation (9) in 10.1063/1.5090605 for more details [Edit on GitHub]