def ao_eval_(ao, ra, isp, coords, res):
"""
Compute the values of atomic orbitals on given grid points
Args:
ao : instance of ao_log_c class
ra : vector where the atomic orbitals from "ao" are centered
isp : specie index for which we compute
coords: coordinates on which we compute
Returns:
res[norbs,ncoord] : array of atomic orbital values
"""
jmx_sp = ao.sp_mu2j[isp].max()
rsh = np.zeros((jmx_sp+1)**2)
coeffs = np.zeros((6))
res.fill(0.0)
rcutmx = ao.sp2rcut[isp]
for icrd,coord in enumerate(coords-ra):
rsphar(coord, jmx_sp, rsh)
r = np.sqrt((coord**2).sum())
if r>rcutmx: continue
ir = comp_coeffs_(ao.interp_rr, r, coeffs)
for j,ff,s,f in zip(ao.sp_mu2j[isp],ao.psi_log_rl[isp],ao.sp_mu2s[isp],ao.sp_mu2s[isp][1:]):
fval = (ff[ir:ir+6]*coeffs).sum() if j==0 else (ff[ir:ir+6]*coeffs).sum()*r**j
res[s:f,icrd] = fval * rsh[j*(j+1)-j:j*(j+1)+j+1]
return 0
def ao_eval_(ao, ra, isp, coords, res):
"""
Compute the values of atomic orbitals on given grid points
Args:
ao : instance of ao_log_c class
ra : vector where the atomic orbitals from "ao" are centered
isp : specie index for which we compute
coords: coordinates on which we compute
Returns:
res[norbs,ncoord] : array of atomic orbital values
"""
jmx_sp = ao.sp_mu2j[isp].max()
rsh = np.zeros((jmx_sp+1)**2)
coeffs = np.zeros((6))
res.fill(0.0)
rcutmx = ao.sp2rcut[isp]
for icrd,coord in enumerate(coords-ra):
rsphar(coord, jmx_sp, rsh)
r = np.sqrt((coord**2).sum())
if r>rcutmx: continue
ir = comp_coeffs_(ao.interp_rr, r, coeffs)
for j,ff,s,f in zip(ao.sp_mu2j[isp],ao.psi_log_rl[isp],ao.sp_mu2s[isp],ao.sp_mu2s[isp][1:]):
fval = (ff[ir:ir+6]*coeffs).sum() if j==0 else (ff[ir:ir+6]*coeffs).sum()*r**j
res[s:f,icrd] = fval * rsh[j*(j+1)-j:j*(j+1)+j+1]
return 0
def comp_coeffs(self, r): i2coeff = np.zeros(6) k = comp_coeffs_(self, r, i2coeff) return k,i2coeff