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generic | load (self, array, offset, base, mask, error) |
| Read parametrization data from parameter array.
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generic | dump (self, array, offset, mask, error) |
| Write parametrization data to parameter array.
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procedure | load_from_toml (self, table, error) |
| Read parametrization data from TOML data structure.
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procedure | dump_to_toml (self, table, error) |
| Write parametrization data to TOML data structure.
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procedure | populate_default_param (param, tensor) |
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generic | load (self, file, error) |
| Reading of parametrization data.
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generic | load (self, unit, error) |
| Reading of parametrization data.
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generic | load (self, table, error) |
| Reading of parametrization data.
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procedure(load_from_toml), deferred | load_from_toml (self, table, error) |
| Read parametrization data from TOML data structure.
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generic | dump (self, file, error) |
| Writing of parametrization data.
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generic | dump (self, unit, error) |
| Writing of parametrization data.
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generic | dump (self, table, error) |
| Writing of parametrization data.
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procedure(dump_to_toml), deferred | dump_to_toml (self, table, error) |
| Write parametrization data to TOML data structure.
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logical | xtbml_geometry = .false. |
| Compute geometry-based xtbml features.
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logical | xtbml_density = .false. |
| Compute density-based xtbml features.
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logical | xtbml_tensor = .false. |
| Return vectorial information additional to norm of the corresponding multipole moments.
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logical | xtbml_orbital_energy = .false. |
| Compute orbital energy based xtbml features.
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logical | xtbml_energy = .false. |
| Compute energy based features, necessary for partitioning weights.
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logical | xtbml_convolution = .false. |
| Compute extended feature i.e. do CN weigthed real space convolution.
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real(wp), dimension(:), allocatable | xtbml_a |
| Scaling for logistic function, convolution over an array of values is supported.
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Parametrization record specifying the dispersion model.