tbplas.SK

class tbplas.SK

Class for evaluating hopping integrals using Slater-Koster formula.

The maximum supported angular momentum is l=2 (d orbitals). Reference: https://journals.aps.org/pr/abstract/10.1103/PhysRev.94.1498

The reason why we make orbital labels as attributes is to avoid misspelling, which is likely to happen as we have to repeat them many times.

Methods

`__init__`()
`dd`(r[, label_i, label_j, v_dds, v_ddp, v_ddd])	Evaluate the hopping integral <d_i,0\|H\|d_j,r>.
`dp`(r[, label_p, label_d, v_pds, v_pdp])	Evaluate the hopping integral <d,0\|H\|p,r>.
`ds`(r[, label_d, v_sds])	Evaluate the hopping integral <d,0\|H\|s,r>.
`eval`(r[, label_i, label_j, v_sss, v_sps, ...])	Common interface for evaluating hopping integral <i,0\|H\|j,r>.
`pd`(r[, label_p, label_d, v_pds, v_pdp])	Evaluate the hopping integral <p,0\|H\|d,r>.
`pp`(r[, label_i, label_j, v_pps, v_ppp])	Evaluate the hopping integral <p_i,0\|H\|p_j,r>.
`ps`(r[, label_p, v_sps])	Evaluate the hopping integral <p,0\|H\|s,r>.
`sd`(r[, label_d, v_sds])	Evaluate the hopping integral <s,0\|H\|d,r>.
`sp`(r[, label_p, v_sps])	Evaluate the hopping integral <s,0\|H\|p,r>.
`ss`([v_sss])	Evaluate the hopping integral <s,0\|H\|s,r>.

static ss(v_sss: complex = 0.0) → complex: Evaluate the hopping integral <s,0|H|s,r>. :param v_sss: V_ss_sigma :return: hopping integral

dd(r: ndarray, label_i: str = 'dxy', label_j: str = 'dxy', v_dds: complex = 0.0, v_ddp: complex = 0.0, v_ddd: complex = 0) → complex: Evaluate the hopping integral <d_i,0|H|d_j,r>. :param r: Cartesian coordinates of the displacement vector :param label_i: label of d_i orbital :param label_j: label of d_j orbital :param v_dds: V_dd_sigma :param v_ddp: V_dd_pi :param v_ddd: V_dd_delta :return: hopping integral

dp(r: ndarray, label_p: str = 'px', label_d: str = 'dxy', v_pds: complex = 0.0, v_pdp: complex = 0.0) → complex: Evaluate the hopping integral <d,0|H|p,r>. :param r: Cartesian coordinates of the displacement vector :param label_p: label of p orbital :param label_d: label of d orbital :param v_pds: V_pd_sigma :param v_pdp: V_pd_pi :return: hopping integral

ds(r: ndarray, label_d: str = 'dxy', v_sds: complex = 0.0) → complex: Evaluate the hopping integral <d,0|H|s,r>. :param r: Cartesian coordinates of the displacement vector :param label_d: label of d orbital :param v_sds: V_sd_sigma :return: hopping integral

eval(r: ndarray, label_i: str = 's', label_j: str = 's', v_sss: complex = 0.0, v_sps: complex = 0.0, v_sds: complex = 0.0, v_pps: complex = 0.0, v_ppp: complex = 0.0, v_pds: complex = 0.0, v_pdp: complex = 0.0, v_dds: complex = 0.0, v_ddp: complex = 0.0, v_ddd: complex = 0.0) → complex: Common interface for evaluating hopping integral <i,0|H|j,r>. :param r: Cartesian coordinates of the displacement vector :param label_i: label for orbital i :param label_j: label for orbital j :param v_sss: V_ss_sigma :param v_sps: V_sp_sigma :param v_sds: V_sd_sigma :param v_pps: V_pp_sigma :param v_ppp: V_pp_pi :param v_pds: V_pd_sigma :param v_pdp: V_pd_pi :param v_dds: V_dd_sigma :param v_ddp: V_dd_pi :param v_ddd: V_dd_delta :return: hopping integral

pd(r: ndarray, label_p: str = 'px', label_d: str = 'dxy', v_pds: complex = 0.0, v_pdp: complex = 0.0) → complex: Evaluate the hopping integral <p,0|H|d,r>. :param r: Cartesian coordinates of the displacement vector :param label_p: label of p orbital :param label_d: label of d orbital :param v_pds: V_pd_sigma :param v_pdp: V_pd_pi :return: hopping integral

pp(r: ndarray, label_i: str = 'px', label_j: str = 'px', v_pps: complex = 0.0, v_ppp: complex = 0.0) → complex: Evaluate the hopping integral <p_i,0|H|p_j,r>. :param r: Cartesian coordinates of the displacement vector :param label_i: label of p_i orbital :param label_j: label of p_j orbital :param v_pps: V_pp_sigma :param v_ppp: V_pp_pi :return: hopping integral

ps(r: ndarray, label_p: str = 'px', v_sps: complex = 0.0) → complex: Evaluate the hopping integral <p,0|H|s,r>. :param r: Cartesian coordinates of the displacement vector :param label_p: label of p orbital :param v_sps: V_sp_sigma :return: hopping integral

sd(r: ndarray, label_d: str = 'dxy', v_sds: complex = 0.0) → complex: Evaluate the hopping integral <s,0|H|d,r>. :param r: Cartesian coordinates of the displacement vector :param label_d: label of d orbital :param v_sds: V_sd_sigma :return: hopping integral

sp(r: ndarray, label_p: str = 'px', v_sps: complex = 0.0) → complex: Evaluate the hopping integral <s,0|H|p,r>. :param r: Cartesian coordinates of the displacement vector :param label_p: label of p orbital :param v_sps: V_sp_sigma :return: hopping integral