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

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

Description: The cutoff of the finest grid level in the MP2 gpw integration.

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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.

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EPS_GRID

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

Description: Determines a threshold for the GPW based integration

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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.

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PRINT_LEVEL

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

Description: How much output is written by the individual groups.

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

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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.

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