GDMA¶

Performs distributed multipole analysis (DMA), using Anthony Stone’s GDMA program. See GDMA for more details.

General¶

GDMA_LIMIT ¶

The order of multipole expansion on each site. Currently limited to the same order for all sites; for more advanced usage a user-provided GDMA data file should be provided.

Type: integer

Default: 2

GDMA_MULTIPOLE_UNITS ¶

Whether to print DMA results in atomic units or SI.

Type: string

Possible Values: AU

Default: AU SI

GDMA_ORIGIN ¶

The origin (in Angstrom, expressed as an [x, y, z] array) about which the total multipoles will be computed during DMA. Useful for determining single site expansions at an arbitrary point.

Type: array

Default: No Default

GDMA_RADIUS ¶

The radii to be used, overriding the defaults. Specified as an array [ n1, r1, n2, r2, … ] where n1,n2,n3… are atom type strings and r1,r2,r3 are radii in Angstrom.

Type: array

Default: No Default

GDMA_SWITCH ¶

The value to switch between the older standard DMA and the new grid-based approach. Pairs of primitives whose exponents sum is above this value will be treated using standard DMA. Set to 0 to force all pairs to be treated with standard DMA.

Type: double

Default: 4.0