ERI_GPW

Parameters for the GPW approach to electron repulsion integrals. [Edit on GitHub]

Keywords

CUTOFF
EPS_FILTER
EPS_GRID
GROUP_SIZE
PRINT_LEVEL
REL_CUTOFF
STORE_WFN

Keyword descriptions

CUTOFF: real = 3.00000000E+002 

Usage: CUTOFF 300

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

EPS_FILTER: real = 1.00000000E-009 

Usage: EPS_FILTER 1.0E-9

Determines a threshold for the sparse matrix multiplications if METHOD GPW_HALF_TRANSFORM is used [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]

GROUP_SIZE: integer = -1 

Usage: GROUP_SIZE 2

Sets the size of a subgroup for ERI calculation, each of which with a full set of work grids, arrays or orbitals depending on the method of grids (work grids, arrays, orbitals). Small numbers reduce communication but increase the memory demands. A negative number indicates all processes (default). [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]

STORE_WFN: logical = T 

Aliases: STORE_WAVEFUNCTION

Lone keyword: T

Usage: STORE_WFN T

Store wavefunction in real space representation for integration. [Edit on GitHub]