def test_lda():
a = 2.7e6
rmin = 1e-7
rmax = 50
Z = 92
N = 1000
E_tot, ks_energies, n, l, f, R, Rp, V_tot, density, orbitals = \
atom_lda(Z, rmin, rmax, a, N, 1e-11, 100, 1e-10, 0.35, 100, True)
def test_lda():
a = 2.7e6
rmin = 1e-7
rmax = 50
Z = 92
N = 1000
E_tot, ks_energies, n, l, f, R, Rp, V_tot, density, orbitals = \
atom_lda(Z, rmin, rmax, a, N, 1e-11, 100, 1e-10, 0.35, 100, True)
def get_energies_N(Z, E_tot_ref, ks_energies_ref, eps):
rmax = 50
rmin = 1e-7
a = 2.7e6
Nmax = 20000
Nmin = 100
while 1:
N = (Nmax + Nmin) / 2
E_tot, ks_energies, n, l, f, R, Rp, V_tot, density, orbitals = \
atom_lda(Z, rmin, rmax, a, N, 1e-10, 100, 5e-9, 0.5, 100)
E_tot_err = abs(E_tot - E_tot_ref)
ks_energies_err = max(abs(ks_energies-ks_energies_ref))
print Nmin, Nmax, E_tot_err, ks_energies_err
if E_tot_err < eps and ks_energies_err < eps:
Nmax = N
E_tot_ok = E_tot
ks_energies_ok = ks_energies
else:
Nmin = N
if (Nmax - Nmin <= 1):
break
return E_tot_ok, ks_energies_ok, Nmax
def get_energies_N(Z, E_tot_ref, ks_energies_ref, eps):
rmax = 50
rmin = 1e-7
a = 2.7e6
Nmax = 20000
Nmin = 100
while 1:
N = (Nmax + Nmin) / 2
E_tot, ks_energies, n, l, f, R, Rp, V_tot, density, orbitals = \
atom_lda(Z, rmin, rmax, a, N, 1e-10, 100, 5e-9, 0.5, 100)
E_tot_err = abs(E_tot - E_tot_ref)
ks_energies_err = max(abs(ks_energies - ks_energies_ref))
print Nmin, Nmax, E_tot_err, ks_energies_err
if E_tot_err < eps and ks_energies_err < eps:
Nmax = N
E_tot_ok = E_tot
ks_energies_ok = ks_energies
else:
Nmin = N
if (Nmax - Nmin <= 1):
break
return E_tot_ok, ks_energies_ok, Nmax
# This example shows how to calculate nonrelativistic and relativistic Uranium
# To 1e-6 Ha accuracy in total energy and eigenvalues.
from __future__ import print_function
from dftatom import atom_lda, atom_rlda
a = 2.7e6
rmin = 1e-7
rmax = 50
Z = 92
N = 5500
E_tot, ks_energies, n, l, f, R, Rp, V_tot, density, orbitals = \
atom_lda(Z, rmin, rmax, a, N, 1e-11, 100, 1e-10, 0.35, 100, True)
print("Schroedinger LDA:")
print("E_tot = %13.6f" % E_tot)
print("n l f E")
for n_, l_, f_, E in zip(n, l, f, ks_energies):
print("%d %d %5.2f %13.6f" % (n_, l_, f_, E))
print()
a = 6.2e7
rmin = 1e-8
c = 137.0359895
E_tot, ks_energies, n, l, s, f, R, Rp, V_tot, density, orbitals = \
atom_rlda(Z, rmin, rmax, a, N, c, 1e-11, 100, 1e-10, 0.35, 100,
True)
print("Dirac RLDA:")
print("E_tot = %13.6f" % E_tot)
print("n l s f E")
# This example shows how to calculate nonrelativistic and relativistic Boron
# To 1e-6 Ha accuracy in total energy and eigenvalues.
from dftatom import atom_lda, atom_rlda
a = 2.7e6
rmin = 1e-7
rmax = 50
Z = 5
N = 6000
E_tot, ks_energies, n, l, f, R, Rp, V_tot, density, orbitals = \
atom_lda(Z, rmin, rmax, a, N, 1e-11, 100, 1e-10, 0.35, 100, True)
print "Schroedinger LDA:"
print "E_tot = %13.6f" % E_tot
print "n l f E"
for n_, l_, f_, E in zip(n, l, f, ks_energies):
print "%d %d %5.2f %13.6f" % (n_, l_, f_, E)
print
a = 6.2e7
rmin = 1e-8
c = 137.0359895
E_tot, ks_energies, n, l, s, f, R, Rp, V_tot, density, orbitals = \
atom_rlda(Z, rmin, rmax, a, N, c, 1e-11, 100, 1e-10, 0.35, 100,
True)
print "Dirac RLDA:"
print "E_tot = %13.6f" % E_tot
print "n l s f E"
for n_, l_, s_, f_, E in zip(n, l, s, f, ks_energies):