WFC_GPW

Parameters for the GPW approach in Wavefunction-based Correlation methods [Edit on GitHub]

Mentions: ⭐Preliminaries

Keywords

• CUTOFF

• EPS_FILTER

• EPS_GRID

• EPS_PGF_ORB_S

• PRINT_LEVEL

• REL_CUTOFF

Keyword descriptions

CUTOFF

Type: real
Default: 3.00000000E+002
Usage: CUTOFF 300

Description: The cutoff of the finest grid level in the MP2 gpw integration. [Edit on GitHub]

EPS_FILTER

Type: real
Default: 1.00000000E-009
Usage: EPS_FILTER 1.0E-10

Description: Determines a threshold for the DBCSR based multiply (usually 10 times smaller than EPS_GRID). Normally, this EPS_FILTER determines accuracy and timing of cubic-scaling RPA calculation. [Edit on GitHub]

EPS_GRID

Type: real
Default: 1.00000000E-008
Usage: EPS_GRID 1.0E-9

Description: Determines a threshold for the GPW based integration [Edit on GitHub]

EPS_PGF_ORB_S

Type: real
Default: 1.00000000E-010
Usage: EPS_PGF_ORB_S 1.0E-10

Description: Screening for overlap matrix in RI. Usually, it is best to choose this parameter to be very small since the inversion of overlap matrix might be ill-conditioned. [Edit on GitHub]

PRINT_LEVEL

Type: enum
Default: SILENT
Aliases: IOLEVEL
Usage: PRINT_LEVEL HIGH

Description: How much output is written by the individual groups. [Edit on GitHub]

Valid values:

• SILENT Almost no output

• LOW Little output

• MEDIUM Quite some output

• HIGH Lots of output

• DEBUG Everything is written out, useful for debugging purposes only

REL_CUTOFF

Type: real
Default: 5.00000000E+001
Aliases: RELATIVE_CUTOFF
Usage: REL_CUTOFF 50

Description: Determines the grid at which a Gaussian is mapped. [Edit on GitHub]