WFC_GPW

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

Keywords

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]