def add_extra_setup_data(self, dict):
ae = self.ae
njcore = ae.njcore
w_ln = self.coefficients.get_coefficients_1d(smooth=True)
w_j = []
for w_n in w_ln:
for w in w_n:
w_j.append(w)
dict['w_j'] = w_j
w_j = self.coefficients.get_coefficients_1d()
x_g = np.dot(w_j[:njcore], safe_sqr(ae.u_j[:njcore]))
x_g[1:] /= ae.r[1:]**2 * 4 * np.pi
x_g[0] = x_g[1]
dict['core_response'] = x_g
# For debugging purposes
w_j = self.coefficients.get_coefficients_1d()
u2_j = safe_sqr(self.ae.u_j)
v_g = self.weight * np.dot(w_j,
u2_j) / (np.dot(self.ae.f_j, u2_j) + 1e-10)
v_g[0] = v_g[1]
dict['all_electron_response'] = v_g
# Calculate Hardness of spherical atom, for debugging purposes
l = [
np.where(f < 1e-3, e, 1000)
for f, e in zip(self.ae.f_j, self.ae.e_j)
]
h = [
np.where(f > 1e-3, e, -1000)
for f, e in zip(self.ae.f_j, self.ae.e_j)
]
lumo_e = min(l)
homo_e = max(h)
if lumo_e < 999: # If there is unoccpied orbital
w_j = self.coefficients.get_coefficients_1d(lumo_perturbation=True)
v_g = self.weight * np.dot(
w_j, u2_j) / (np.dot(self.ae.f_j, u2_j) + 1e-10)
e2 = [
e + np.dot(u2 * v_g, self.ae.dr)
for u2, e in zip(u2_j, self.ae.e_j)
]
lumo_2 = min(
[np.where(f < 1e-3, e, 1000) for f, e in zip(self.ae.f_j, e2)])
print "New lumo eigenvalue:", lumo_2 * 27.2107
self.hardness = lumo_2 - homo_e
print "Hardness predicted: %10.3f eV" % (self.hardness * 27.2107)
def add_smooth_xc_potential_and_energy_1d(self, vt_g):
w_ln = self.coefficients.get_coefficients_1d(smooth=True)
v_g = np.zeros(self.ae.N)
n_g = np.zeros(self.ae.N)
for w_n, f_n, u_n in zip(w_ln, self.ae.f_ln, self.ae.s_ln): # For each angular momentum
u2_n = safe_sqr(u_n)
v_g += np.dot(w_n, u2_n)
n_g += np.dot(f_n, u2_n)
vt_g += self.weight * v_g / (n_g + self.damp)
return 0.0 # Response part does not contribute to energy
def add_smooth_xc_potential_and_energy_1d(self, vt_g):
w_ln = self.coefficients.get_coefficients_1d(smooth=True)
v_g = np.zeros(self.ae.N)
n_g = np.zeros(self.ae.N)
for w_n, f_n, u_n in zip(w_ln, self.ae.f_ln,
self.ae.s_ln): # For each angular momentum
u2_n = safe_sqr(u_n)
v_g += np.dot(w_n, u2_n)
n_g += np.dot(f_n, u2_n)
vt_g += self.weight * v_g / (n_g + 1e-10)
return 0.0 # Response part does not contribute to energy
def add_extra_setup_data(self, dict):
ae = self.ae
njcore = ae.njcore
w_ln = self.coefficients.get_coefficients_1d(smooth=True)
w_j = []
for w_n in w_ln:
for w in w_n:
w_j.append(w)
dict['w_j'] = w_j
w_j = self.coefficients.get_coefficients_1d()
x_g = np.dot(w_j[:njcore], safe_sqr(ae.u_j[:njcore]))
x_g[1:] /= ae.r[1:]**2 * 4*np.pi
x_g[0] = x_g[1]
dict['core_response'] = x_g
# For debugging purposes
w_j = self.coefficients.get_coefficients_1d()
u2_j = safe_sqr(self.ae.u_j)
v_g = self.weight * np.dot(w_j, u2_j) / (np.dot(self.ae.f_j, u2_j) +self.damp)
v_g[0] = v_g[1]
dict['all_electron_response'] = v_g
# Calculate Hardness of spherical atom, for debugging purposes
l = [ np.where(f<1e-3, e, 1000) for f,e in zip(self.ae.f_j, self.ae.e_j)]
h = [ np.where(f>1e-3, e, -1000) for f,e in zip(self.ae.f_j, self.ae.e_j)]
lumo_e = min(l)
homo_e = max(h)
if lumo_e < 999: # If there is unoccpied orbital
w_j = self.coefficients.get_coefficients_1d(lumo_perturbation = True)
v_g = self.weight * np.dot(w_j, u2_j) / (np.dot(self.ae.f_j, u2_j) +self.damp)
e2 = [ e+np.dot(u2*v_g, self.ae.dr) for u2,e in zip(u2_j, self.ae.e_j) ]
lumo_2 = min([ np.where(f<1e-3, e, 1000) for f,e in zip(self.ae.f_j, e2)])
print("New lumo eigenvalue:", lumo_2 * 27.2107)
self.hardness = lumo_2 - homo_e
print("Hardness predicted: %10.3f eV" % (self.hardness * 27.2107))
def add_xc_potential_and_energy_1d(self, v_g):
w_i = self.coefficients.get_coefficients_1d()
u2_j = safe_sqr(self.ae.u_j)
v_g += self.weight * np.dot(w_i,
u2_j) / (np.dot(self.ae.f_j, u2_j) + 1e-10)
return 0.0 # Response part does not contribute to energy
def add_xc_potential_and_energy_1d(self, v_g):
w_i = self.coefficients.get_coefficients_1d()
u2_j = safe_sqr(self.ae.u_j)
v_g += self.weight * np.dot(w_i, u2_j) / (np.dot(self.ae.f_j, u2_j) + self.damp)
return 0.0 # Response part does not contribute to energy
