add support atomwise rmax for sktb module #209
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…or r_max functionality
…nly support the format of ['2s','3p','d*'], where the main quantum number must be there before the orbital or the * after the orbital symbol.
…saved in unit AA.
This commit adds a new function `cal_rmin_rmax` to calculate the minimum and maximum atomic radii based on the given skdata. It uses the `find_first_false` function to find the index of the first occurrence of False in each row of a 2D array. The calculated atomic radii are stored in the `atomic_r_min_dict` and `atomic_r_max_dict` dictionaries.
… to align the distance introduce the mask for rij out the grid from skfiles. This commit modifies the SKParam class in sk_param.py to calculate and update the minimum and maximum atomic radii based on the given skdata. It introduces a new function `cal_rmin_rmax` that uses the `find_first_false` function to find the index of the first occurrence of False in each row of a 2D array. The calculated atomic radii are stored in the `atomic_r_min` and `atomic_r_max` attributes of the SKParam class.
This commit adds a range check for the bond distance `rij` in the `HoppingIntp` class of `hopping_dftb.py`. If any `rij` values are outside the interpolation range defined by `min_x` and `max_x`, a warning message is logged and those values are set to 0.0. The interpolated values are then calculated using the modified `rij` array.
…fy the class This commit adds the 'poly4pow' hopping formula to the HoppingFormula class in hopping.py. The formula calculates the SK integrals without the environment dependence of the form of powerlaw. It takes into account parameters such as alpha1, alpha2, alpha3, alpha4, alpha5, and alpha6. The function poly4pow() is used to calculate the value of the hopping formula. If the functype is 'NRL0' or 'NRL1', the NRL_HOP method is called. Otherwise, the method corresponding to the functype is called. If the functype is not recognized, a ValueError is raised.
This commit adds the 'poly3exp' and 'poly4exp' hopping formulas to the HoppingFormula class in hopping.py. These formulas calculate the SK integrals without the environment dependence of the form of powerlaw. They take into account parameters such as alpha1, alpha2, alpha3, alpha4, alpha5, and alpha6. The functions poly3exp() and poly4exp() are used to calculate the values of the hopping formulas. If the functype is 'NRL0' or 'NRL1', the NRL_HOP method is called. Otherwise, the method corresponding to the functype is called. If the functype is not recognized, a ValueError is raised.
…sor instead of torch.float32 for rs and w parameters
…iles to nn-sk TB model
…and CosineAnnealingLR learning rate scheduler
…bug related to the pbc parameter
…hen r_max is not provided in dftbsk model options
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