WFC_GPW

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

Keywords

CUTOFF
EPS_FILTER
EPS_GRID
EPS_PGF_ORB_S
PRINT_LEVEL
REL_CUTOFF

Keyword descriptions

CUTOFF: real = 3.00000000E+002 

Usage: CUTOFF 300

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

EPS_FILTER: real = 1.00000000E-009 

Usage: EPS_FILTER 1.0E-10

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: real = 1.00000000E-008 

Usage: EPS_GRID 1.0E-9

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

EPS_PGF_ORB_S: real = 1.00000000E-010 

Usage: EPS_PGF_ORB_S 1.0E-10

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: enum = SILENT 

Aliases: IOLEVEL

Usage: PRINT_LEVEL HIGH

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

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

REL_CUTOFF: real = 5.00000000E+001 

Aliases: RELATIVE_CUTOFF

Usage: REL_CUTOFF 50

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