# 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