def tabulate_erfc(nroots, tbase):
Tmin = mpmath.mpf(tbase)
Tmax = Tmin + 1
Tp = (Tmin + Tmax) / 2
tabulate_points = get_tabulate_points(tbase, Tp)
boundary_points = [r / 2 + 0.5 for r in chebrt]
fac = mpmath.mpf(2) / ngrids
rs = []
ws = []
for x in tabulate_points:
for low in boundary_points:
r, w = rys_roots_weights_partial(nroots, x, low)
rs.append(r)
ws.append(w)
rs = np.array(rs).reshape(ngrids, ngrids, nroots)
ws = np.array(ws).reshape(ngrids, ngrids, nroots)
# einsum('lkn,il,jk->nji', rs, cs)
tab_rs = np.array(
[cs.dot(rs[:, :, ir]).dot(cs.T).T * fac**2 for ir in range(nroots)])
tab_ws = np.array(
[cs.dot(ws[:, :, ir]).dot(cs.T).T * fac**2 for ir in range(nroots)])
return tab_rs, tab_ws
def tabulate_erf(nroots, tbase):
Tmin = mpmath.mpf(tbase)
Tmax = Tmin + 1
Tp = (Tmin + Tmax) / 2
tabulate_points = get_tabulate_points(tbase, Tp)
fac = mpmath.mpf(2) / ngrids
rs = []
ws = []
for x in tabulate_points:
r, w = rys_roots_weights_partial(nroots, x)
rs.append(r)
ws.append(w)
rs = np.array(rs)
ws = np.array(ws)
# einsum('kn,jk->nj', rs, cs)
tab_rs = rs.T.dot(cs.T) * fac
tab_ws = ws.T.dot(cs.T) * fac
return tab_rs, tab_ws