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

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

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

EPS_FILTER

Type: real
Default: 1.00000000E-009
Usage: EPS_FILTER 1.0E-9

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

GROUP_SIZE

Type: integer
Default: -1
Usage: GROUP_SIZE 2

Description: 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

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]

STORE_WFN

Type: logical
Default: T
Aliases: STORE_WAVEFUNCTION
Lone keyword: T
Usage: STORE_WFN T

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