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



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


Whether to print DMA results in atomic units or SI.

  • Type: string

  • Possible Values: AU

  • Default: AU SI


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


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


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