def get_grid(self, k_c, r0):
print('Correction:', self.gd.integrate(self.corrt_G))
if not hasattr(self, 'written'):
print('r0', r0, r0 * Bohr)
dR = 0.3
AI = AngularIntegral(r0 * Bohr, self.gd, dR=dR)
r_R = AI.radii()
psi_R = AI.average(self.corrt_G)
v_R = AI.average(self.vt_G)
f = open('radial_dR' + str(dR) + '.dat', 'w')
print('# R v(R) psi(R)', file=f)
for r, psi, v in zip(r_R, psi_R, v_R):
print(r, psi, v, file=f)
f.close()
self.written = True
return self.pw.get_grid(k_c, r0) - 1e6 * self.corrt_G
def get_grid(self, k_c, r0):
print "Correction:", self.gd.integrate(self.corrt_G)
if not hasattr(self, 'written'):
print "r0", r0, r0 * Bohr
dR = 0.3
AI = AngularIntegral(r0 * Bohr, self.gd, dR=dR)
r_R = AI.radii()
psi_R = AI.average(self.corrt_G)
v_R = AI.average(self.vt_G)
f = open('radial_dR'+str(dR)+'.dat', 'w')
print >> f, '# R v(R) psi(R)'
for r, psi, v in zip(r_R, psi_R, v_R):
print >> f, r, psi, v
f.close()
self.written = True
return self.pw.get_grid(k_c, r0) - 1e6 * self.corrt_G
kpts=(1, 1, 2),
convergence={'eigenstates': 1.e-6},
txt=None,
)
H2.set_calculator(calc)
H2.get_potential_energy()
if not donot:
calc.write(fname)
# Check that a / h = 10 is rounded up to 12 as always:
assert (calc.wfs.gd.N_c == (12, 12, 16)).all()
############ AngularIntegral
gd = calc.density.gd
ai = AngularIntegral(H2.positions.mean(0), calc.wfs.gd, Rmax=1.5)
unity_g = gd.zeros() + 1.
average_R = ai.average(unity_g)
integral_R = ai.integrate(unity_g)
for V, average, integral, R, Rm in zip(ai.V_R, average_R, integral_R,
ai.radii(), ai.radii('mean')):
if V > 0:
equal(average, 1, 1.e-9)
equal(integral / (4 * pi * Rm**2), 1, 0.61)
equal(Rm / R, 1, 0.61)
############ ExpandYl
yl = ExpandYl(H2.positions.mean(0), calc.wfs.gd, Rmax=1.5)
calc = GPAW(gpts=(12, 12, 16), nbands=2,
convergence={'eigenstates':1.e-6},
txt=None,
)
H2.set_calculator(calc)
H2.get_potential_energy()
if not donot:
calc.write(fname)
# Check that a / h = 10 is rounded up to 12 as always:
assert (calc.wfs.gd.N_c == (12, 12, 16)).all()
############ AngularIntegral
gd = calc.density.gd
ai = AngularIntegral(H2.positions.mean(0), calc.wfs.gd, Rmax=1.5)
unity_g = gd.zeros() + 1.
average_R = ai.average(unity_g)
integral_R = ai.integrate(unity_g)
for V, average, integral, R, Rm in zip(ai.V_R, average_R, integral_R,
ai.radii(), ai.radii('mean')):
if V > 0:
equal(average, 1, 1.e-9)
equal(integral / (4 * pi * Rm**2), 1, 0.61)
equal(Rm / R, 1, 0.61)
############ ExpandYl
yl = ExpandYl(H2.positions.mean(0), calc.wfs.gd, Rmax=1.5)
def max_index(l):