Make the space group part of the field file header an optional element that can be included or excluded from r-grid and k-grid fields. It would still be required in basis format files. Inclusion of a space group in an r-grid or k-grid file would be a testable assertion that the field is actually symmetric with respect to the declared group. An r-grid or k-grid file with no space group declared in the header would be thereafter treated as having no symmetry. The use of a header with no space group would then become the standard format for files intended for use in field theoretic stochastic simulations.
dmorse
commented
8 months ago
Make the space group part of the field file header an optional element that can be included or excluded from r-grid and k-grid fields. It would still be required in basis format files. Inclusion of a space group in an r-grid or k-grid file would be a testable assertion that the field is actually symmetric with respect to the declared group. An r-grid or k-grid file with no space group declared in the header would be thereafter treated as having no symmetry. The use of a header with no space group would then become the standard format for files intended for use in field theoretic stochastic simulations.