Python atom_rlda Examples

Example #1

File: test_dftatom.py Project: m-planck/dftatom

def test_rlda():
    a = 6.2e7
    rmin = 1e-8
    rmax = 50
    Z = 92
    N = 1000
    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)

Example #2

File: test_dftatom.py Project: zhangzhengde0225/quantum_element

def test_rlda():
    a = 6.2e7
    rmin = 1e-8
    rmax = 50
    Z = 92
    N = 1000
    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)

Example #3

def N_study(Z, E_tot_ref, ks_energies_ref):
    c = 137.0359895
    rmax = 50
    rmin = 1e-8
    a = 6.2e7
    Nmax = 20000
    Nmin = 100
    graph = open("graph2.dat", "w")
    for N in range(16278, 20000, 100):
        E_tot, ks_energies, n, l, s, f, R, V_tot, density, orbitals = \
                atom_rlda(Z, rmin, rmax, a, N, c, 1e-10, 1e-11, 0.35, 100)
        E_tot_err = abs(E_tot - E_tot_ref)
        ks_energies_err = max(abs(ks_energies - ks_energies_ref))
        graph.write("%d %.17e %.17e\n" % (N, E_tot_err, ks_energies_err))
        print N, E_tot_err, ks_energies_err

Example #4

File: n_study.py Project: ccp9-community/dftatom

def N_study(Z, E_tot_ref, ks_energies_ref):
    c = 137.0359895
    rmax = 50
    rmin = 1e-8
    a = 6.2e7
    Nmax = 20000
    Nmin = 100
    graph = open("graph2.dat", "w")
    for N in range(16278, 20000, 100):
        E_tot, ks_energies, n, l, s, f, R, V_tot, density, orbitals = \
                atom_rlda(Z, rmin, rmax, a, N, c, 1e-10, 1e-11, 0.35, 100)
        E_tot_err = abs(E_tot - E_tot_ref)
        ks_energies_err = max(abs(ks_energies-ks_energies_ref))
        graph.write("%d %.17e %.17e\n" % (N, E_tot_err, ks_energies_err))
        print N, E_tot_err, ks_energies_err

Example #5

File: calculate_n.py Project: ccp9-community/dftatom

def get_energies_N(Z, E_tot_ref, ks_energies_ref, eps):
    c = 137.0359895
    rmax = 50
    rmin = 1e-8
    a = 6.2e7
    Nmax = 20000
    Nmin = 100
    while 1:
        N = (Nmax + Nmin) / 2
        E_tot, ks_energies, n, l, s, f, R, V_tot, density, orbitals = \
                atom_rlda(Z, rmin, rmax, a, N, c, 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

Example #6

def get_energies_N(Z, E_tot_ref, ks_energies_ref, eps):
    c = 137.0359895
    rmax = 50
    rmin = 1e-8
    a = 6.2e7
    Nmax = 20000
    Nmin = 100
    while 1:
        N = (Nmax + Nmin) / 2
        E_tot, ks_energies, n, l, s, f, R, V_tot, density, orbitals = \
                atom_rlda(Z, rmin, rmax, a, N, c, 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

Example #7

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")
for n_, l_, s_, f_, E in zip(n, l, s, f, ks_energies):
    print("%d %d %d %5.2f %13.6f" % (n_, l_, s_, f_, E))

Example #8

File: atom_B.py Project: ccp9-community/dftatom

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):
    print "%d %d %d %5.2f %13.6f" % (n_, l_, s_, f_, E)