def plot_basis(r,
atoms,
ns,
basis='dzp',
folder_name='./basis',
vacuum=3.0,
h=0.20):
"""
r: coefficients of atomcentered basis functions
atoms: Atoms-object
ns: indices of bfs functions to plot.
"""
from gpaw import GPAW
from gpaw import setup_paths
from os.path import exists
from subprocess import call
from numpy import ascontiguousarray as asc
from ase.io import write
if exists(folder_name) == False:
print "making folder for basis functions"
call('mkdir %s' % folder_name, shell=True)
symbols = atoms.get_chemical_symbols()
ns = np.array(ns)
atoms.center(vacuum=vacuum)
calc = GPAW(h=h, mode='lcao', basis=basis, txt='basis.txt')
atoms.set_calculator(calc)
calc.initialize(atoms)
calc.set_positions(atoms)
c_fo_xi = asc(r.real.T) #coefficients
phi_xG = calc.wfs.basis_functions.gd.zeros(len(c_fo_xi))
calc.wfs.basis_functions.lcao_to_grid(c_fo_xi, phi_xG, -1)
for n, phi in zip(ns, phi_xG.take(ns, axis=0)):
print "writing %d of %d" % (n, len(ns)),
write('%s/%d.cube' % (folder_name, n), atoms, data=phi)
summ = np.zeros(phi_xG[0, :, :, :].shape)
print "sum", summ.shape
for n, phi in zip(ns, phi_xG.take(ns, axis=0)):
summ += phi
write('%s/sum.cube' % folder_name, atoms, data=summ)
def all_this(atoms,
calc,
path,
basis,
basis_full,
xc,
FDwidth,
kpts,
mode,
h,
vacuum=4):
wfs = calc.wfs
from ase.dft.kpoints import monkhorst_pack
from ase.io import write as ase
kpt = monkhorst_pack((1, 1, 1))
H_kin = wfs.T_qMM[0]
np.save(path + "H_kin.npy", H_kin)
# exit()
# path = "/kemi/aj/local_gpaw/data/H20/"
# basename = "basis_{0}__xc_{1}__fdwithd_{3}__kpts_{4}__mode_{5}__vacuum_{6}__".format(basis, xc, FDwidth, kpts, mode, vacuum)
basename = "basis_{0}__xc_{1}__h_{2}__fdwithd_{3}__kpts_{4}__mode_{5}__vacuum_{6}__".format(
basis, xc, h, FDwidth, kpts, mode, vacuum)
# basename = "basis_{0}__xc_{1}__a_{2}__c_{3}__d_{4}__h_{5}__fdwithd_{6}__kpts_{7}__mode_{8}__vacuum_{9}__".format(basis,xc,a,c,d,h,FDwidth,kpts,mode,vacuum)
a_list = range(0, len(atoms))
symbols = atoms.get_chemical_symbols()
bfs = get_bfi2(symbols, basis_full, range(len(a_list)))
rot_mat = np.diag(v=np.ones(len(bfs)))
c_fo_xi = asc(rot_mat.real.T) # coefficients
phi_xg = calc.wfs.basis_functions.gd.zeros(len(c_fo_xi))
wfs = calc.wfs
gd0 = calc.wfs.gd
calc.wfs.basis_functions.lcao_to_grid(c_fo_xi, phi_xg, -1)
np.save(path + basename + "ao_basis_grid", [phi_xg, gd0])
plot_basis(atoms, phi_xg, ns=len(bfs), folder_name=path + "basis/ao")
summ = np.zeros(phi_xg[0, :, :, :].shape)
ns = np.arange(len(bfs))
for n, phi in zip(ns, phi_xg.take(ns, axis=0)):
summ += abs(phi) * abs(phi)
write(path + "basis/ao/sum.cube", atoms, data=summ)
"""Lowdin"""
dump_hamiltonian_parallel(path + 'scat_' + basename, atoms, direction='z')
atoms.write(path + basename + ".traj")
H_ao, S_ao = pickle.load(open(path + 'scat_' + basename + '0.pckl', 'rb'))
H_ao = H_ao[0, 0]
S_ao = S_ao[0]
n = len(S_ao)
eig, rot = np.linalg.eig(S_ao)
rot = np.dot(rot / np.sqrt(eig), rot.T.conj())
r_mat = np.identity(n)
r_mat[:] = np.dot(r_mat, rot)
A = r_mat
U = np.linalg.inv(A)
rot_mat = A
c_fo_xi = asc(rot_mat.real.T) # coefficients
lowdin_phi_xg = calc.wfs.basis_functions.gd.zeros(len(c_fo_xi))
wfs = calc.wfs
gd0 = calc.wfs.gd
calc.wfs.basis_functions.lcao_to_grid(c_fo_xi, lowdin_phi_xg, -1)
np.save(path + basename + "lowdin_basis", [lowdin_phi_xg])
np.save(path + basename + "lowdin_U", U)
plot_basis(atoms,
lowdin_phi_xg,
ns=len(bfs),
folder_name=path + "basis/lowdin")
# MO - basis
eig, vec = np.linalg.eig(np.dot(np.linalg.inv(S_ao), H_ao))
order = np.argsort(eig)
eig = eig.take(order)
vec = vec.take(order, axis=1)
S_mo = np.dot(np.dot(vec.T.conj(), S_ao), vec)
vec = vec / np.sqrt(np.diag(S_mo))
S_mo = np.dot(np.dot(vec.T.conj(), S_ao), vec)
H_mo = np.dot(np.dot(vec.T, H_ao), vec)
rot_mat = vec
c_fo_xi = asc(rot_mat.real.T) # coefficients
mo_phi_xg = calc.wfs.basis_functions.gd.zeros(len(c_fo_xi))
wfs = calc.wfs
gd0 = calc.wfs.gd
calc.wfs.basis_functions.lcao_to_grid(c_fo_xi, mo_phi_xg, -1)
np.save(path + basename + "mo_energies", eig)
np.save(path + basename + "mo_basis", mo_phi_xg)
plot_basis(atoms, mo_phi_xg, ns=len(bfs), folder_name=path + "basis/mo")
# eigenchannels
from new2 import ret_gf_ongrid, calc_trans, fermi_ongrid,\
lesser_gf_ongrid, lesser_se_ongrid, ret_gf_ongrid2,\
lesser_gf_ongrid2, retarded_gf2
gamma = 1e0
H_cen = H_ao
S_cen = S_ao
n = len(H_cen)
GamL = np.zeros([n, n])
GamR = np.zeros([n, n])
GamL[0, 0] = gamma
GamR[n - 1, n - 1] = gamma
# #C8
# bfs = get_bfi2(symbols, basis, [23,24])
# print bfs, "left"
# GamL[bfs[0],bfs[0]] = GamL[bfs[1],bfs[1]] = gamma
# symbols = atoms.get_chemical_symbols()
# bfs = get_bfi2(symbols, basis, [21,22])
# print bfs, "right"
# GamR[bfs[0],bfs[0]] = GamR[bfs[1],bfs[1]] = gamma
# for ef in [eig[22], 0, eig[27]]:
for ef in [0]:
"""Current approx at low temp"""
Sigma_r = -1j / 2 * (GamL + GamR)
# Gr_approx = retarded_gf2(H_cen, S_cen, ef, Sigma_r)
Gr_approx = retarded_gf2(H_cen, S_cen, ef, Sigma_r)
# print Gr_approx, "Gr_approx"
# from new import calc_trans, ret_gf_ongrid
# e_grid = np.arange(eig[15],eig[30],0.001)
# Gamma_L = [GamL for en in range(len(e_grid))]
# Gamma_R = [GamR for en in range(len(e_grid))]
# Gamma_L = np.swapaxes(Gamma_L, 0, 2)
# Gamma_R = np.swapaxes(Gamma_R, 0, 2)
# Gr = ret_gf_ongrid(e_grid, H_cen, S_cen, Gamma_L, Gamma_R)
# trans = calc_trans(e_grid,Gr,Gamma_L,Gamma_R)
# np.save("/Users/andersjensen/Desktop/trans.npy",np.array([e_grid,trans]))
# Tt = GamL.dot(Gr_approx).dot(GamR).dot(Gr_approx.T.conj())
# print Tt.trace(), "transmission"
def get_left_channels(Gr, S, GamL, GamR, nchan=1):
g_s_ii = Gr
lambda_l_ii = GamL
lambda_r_ii = GamR
s_mm = S
s_s_i, s_s_ii = np.linalg.eig(s_mm)
s_s_i = np.abs(s_s_i)
s_s_sqrt_i = np.sqrt(s_s_i) # sqrt of eigenvalues
s_s_sqrt_ii = np.dot(s_s_ii * s_s_sqrt_i, s_s_ii.T.conj())
s_s_isqrt_ii = np.dot(s_s_ii / s_s_sqrt_i, s_s_ii.T.conj())
lambdab_r_ii = np.dot(np.dot(s_s_isqrt_ii, lambda_r_ii),
s_s_isqrt_ii)
a_l_ii = np.dot(np.dot(g_s_ii, lambda_l_ii), g_s_ii.T.conj()) # AL
ab_l_ii = np.dot(np.dot(s_s_sqrt_ii, a_l_ii),
s_s_sqrt_ii) # AL in lowdin
lambda_i, u_ii = np.linalg.eig(ab_l_ii) # lambda and U
ut_ii = np.sqrt(lambda_i / (2.0 * np.pi)) * u_ii # rescaled
m_ii = 2 * np.pi * np.dot(np.dot(ut_ii.T.conj(), lambdab_r_ii),
ut_ii)
T_i, c_in = np.linalg.eig(m_ii)
T_i = np.abs(T_i)
channels = np.argsort(-T_i)
c_in = np.take(c_in, channels, axis=1)
T_n = np.take(T_i, channels)
v_in = np.dot(np.dot(s_s_isqrt_ii, ut_ii), c_in)
return T_n, v_in
T_n, v_in = get_left_channels(Gr_approx, S_cen, GamL, GamR)
def get_eigenchannels(Gr, GamR):
"""
Calculate the eigenchannels from
G Gamma G
"""
A = Gr.dot(GamL).dot(Gr.T.conj())
Teigs, Veigs = np.linalg.eig(A)
order = np.argsort(Teigs)
Teigs = Teigs.take(order)
Veigs = Veigs.take(order, axis=1)
return Teigs, Veigs
# T_n, v_in = get_eigenchannels(Gr_approx,GamL)
# print T_n
# eig, vec = np.linalg.eig(Tt)
# order = np.argsort(eig)
# eig = eig.take(order)
# vec = vec.take(order, axis=1)
# print v_in
# print np.abs(v_in)
# print eig, "eigs"
# rot_mat = np.abs(v_in)
rot_mat = v_in.real
# rot_mat = vec
# print rot_mat
c_fo_xi = asc(rot_mat.T) # coefficients
# print c_fo_xi
# print c_fo_xi.max(), c_fo_xi.min()
# exit()
# c_fo_xi = asc(rot_mat)#coefficients
teig_phi_xg = calc.wfs.basis_functions.gd.zeros(len(c_fo_xi))
wfs = calc.wfs
gd0 = calc.wfs.gd
calc.wfs.basis_functions.lcao_to_grid(c_fo_xi, teig_phi_xg, -1)
np.save(path + basename + "eigenchannels__ef_{0}.npy".format(ef),
teig_phi_xg)
np.save(path + basename + "Teig__ef_{0}.npy".format(ef), eig)
plot_eig(atoms,
teig_phi_xg,
ns=2,
folder_name=path + "basis/eigchan",
ext="real_ef_{0}".format(ef))
# rot_mat = np.abs(v_in)
rot_mat = v_in.imag
# rot_mat = vec
# print rot_mat
c_fo_xi = asc(rot_mat.T) # coefficients
# print c_fo_xi
# print c_fo_xi.max(), c_fo_xi.min()
# exit()
# c_fo_xi = asc(rot_mat)#coefficients
teig_phi_xg = calc.wfs.basis_functions.gd.zeros(len(c_fo_xi))
wfs = calc.wfs
gd0 = calc.wfs.gd
calc.wfs.basis_functions.lcao_to_grid(c_fo_xi, teig_phi_xg, -1)
np.save(path + basename + "eigenchannels__ef_{0}.npy".format(ef),
teig_phi_xg)
np.save(path + basename + "Teig__ef_{0}.npy".format(ef), eig)
plot_eig(atoms,
teig_phi_xg,
ns=2,
folder_name=path + "basis/eigchan",
ext="imag_ef_{0}".format(ef))
def get_eigenchannels(Gr, GamR):
"""
Calculate the eigenchannels from
G Gamma G
"""
A = Gr.dot(GamL).dot(Gr.T.conj())
Teigs, Veigs = np.linalg.eig(A)
order = np.argsort(Teigs)
Teigs = Teigs.take(order)
Veigs = Veigs.take(order, axis=1)
return Teigs, Veigs
# T_n, v_in = get_eigenchannels(Gr_approx,GamL)
# print T_n
# eig, vec = np.linalg.eig(Tt)
# order = np.argsort(eig)
# eig = eig.take(order)
# vec = vec.take(order, axis=1)
# print v_in
# print np.abs(v_in)
# print eig, "eigs"
# rot_mat = np.abs(v_in)
rot_mat = v_in.real
# rot_mat = vec
# print rot_mat
c_fo_xi = asc(rot_mat.T) # coefficients
# print c_fo_xi
# print c_fo_xi.max(), c_fo_xi.min()
# exit()
# c_fo_xi = asc(rot_mat)#coefficients
teig_phi_xg = calc.wfs.basis_functions.gd.zeros(len(c_fo_xi))
wfs = calc.wfs
gd0 = calc.wfs.gd
calc.wfs.basis_functions.lcao_to_grid(c_fo_xi, teig_phi_xg, -1)
np.save(path + basename + "eigenchannels__ef_{0}.npy".format(ef),
teig_phi_xg)
np.save(path + basename + "Teig__ef_{0}.npy".format(ef), eig)
plot_eig(atoms,
teig_phi_xg,
ns=2,
folder_name=path + "basis/eigchan",
ext="real_ef_{0}".format(ef))
# rot_mat = np.abs(v_in)
rot_mat = v_in.imag
# rot_mat = vec
# print rot_mat
c_fo_xi = asc(rot_mat.T) # coefficients
# print c_fo_xi
# print c_fo_xi.max(), c_fo_xi.min()
# exit()
# c_fo_xi = asc(rot_mat)#coefficients
teig_phi_xg = calc.wfs.basis_functions.gd.zeros(len(c_fo_xi))
wfs = calc.wfs
gd0 = calc.wfs.gd
calc.wfs.basis_functions.lcao_to_grid(c_fo_xi, teig_phi_xg, -1)
np.save(path + basename + "eigenchannels__ef_{0}.npy".format(ef),
teig_phi_xg)
np.save(path + basename + "Teig__ef_{0}.npy".format(ef), eig)
plot_eig(atoms,
teig_phi_xg,
ns=2,
folder_name=path + "basis/eigchan",
ext="imag_ef_{0}".format(ef))
atoms.get_potential_energy() # Converge everything!
Ef = atoms.calc.get_fermi_level()
wfs = calc.wfs
kpt = monkhorst_pack((1, 1, 1))
basename = "basis_{0}__xc_{1}__h_{2}__fdwithd_{3}__kpts_{4}__mode_{5}__vacuum_{6}__".format(
basis, xc, h, FDwidth, kpts, mode, vacuum)
dump_hamiltonian_parallel(path + 'scat_' + basename, atoms, direction='z')
a_list = range(0, len(atoms))
symbols = atoms.get_chemical_symbols()
bfs = get_bfi2(symbols, basis_full, range(len(a_list)))
rot_mat = np.diag(v=np.ones(len(bfs)))
c_fo_xi = asc(rot_mat.real.T) # coefficients
phi_xg = calc.wfs.basis_functions.gd.zeros(len(c_fo_xi))
wfs = calc.wfs
gd0 = calc.wfs.gd
calc.wfs.basis_functions.lcao_to_grid(c_fo_xi, phi_xg, -1)
np.save(path + basename + "ao_basis_grid", [phi_xg, gd0])
plot_basis(atoms, phi_xg, ns=len(bfs), folder_name=path + "basis/ao")
print('fermi is', Ef)
# MO - basis
H_ao, S_ao = pickle.load(open(path + 'scat_' + basename + '0.pckl', 'rb'))
H_ao = H_ao[0, 0]
S_ao = S_ao[0]
eig, vec = np.linalg.eig(np.dot(np.linalg.inv(S_ao), H_ao))
def main() -> None:
parser = argparse.ArgumentParser(description='Process some integers.')
parser.add_argument('--path', default='data/', help='path to data folder')
parser.add_argument('--basis', default='dzp', help='basis (sz, dzp, ...)')
parser.add_argument('--config',
default=None,
help='name of the config file')
args = parser.parse_args()
path = str(os.path.abspath(args.path)) + "/"
basis = args.basis
xyzname = "hh_junc.traj"
config = args.config
# Load config values (e.g. h-spacing, functional, align atoms etc.)
if config is None:
raise FileNotFoundError('No config file has been chosen')
config_values = read_config(config)
# Configuration and constants
if "ef" in config_values:
ef = float(config_values["ef"])
else:
ef = 0.0
if 'functional' in config_values:
xc = config_values['functional']
# To make sure the right basis set is used
basis += "." + xc
else:
xc = 'PBE'
h_basis = "sz." + xc
if 'h_spacing' in config_values:
h = float(config_values['h_spacing'])
else:
h = 0.2
if 'charge' in config_values:
charge = int(config_values['charge'])
else:
charge = 0
if "cutoff" in config_values:
cutoff = int(config_values["cutoff"])
else:
cutoff = 20
# Constants
FDwidth: float = 0.1
kpts = (1, 1, 1)
mode: str = 'lcao'
eV2au: float = 1 / Hartree
bias: float = 1e-3 * eV2au
gamma: float = 1e0 * eV2au
ef: float = ef * eV2au # If ef has been set to a custom value.
estart, eend = [-6 * eV2au, 6 * eV2au]
energy_step: float = 1e-2 * eV2au
energy_grid = np.arange(estart, eend, energy_step)
# Align z-axis and cutoff at these atoms, OBS paa retningen.
if 'bottom_atom' not in config_values:
raise ValueError(
'You need to specify the bottom atom to align molecule')
if 'top_atom' not in config_values:
raise ValueError('You need to specify the top atom to align molecule')
align1: int = int(config_values['bottom_atom']) - 1
align2: int = int(config_values['top_atom']) - 1
basis_full = {
'H': h_basis,
'C': basis,
'S': basis,
'N': basis,
'Si': basis,
'Ge': basis,
'B': basis,
'O': basis,
'F': basis,
'Cl': basis,
'P': basis,
'Br': basis,
'Ru': basis
}
# Divider for h - size of the arrows for current density
grid_size: int = 1
plot_basename: str = "plots/"
data_basename: str = "data/"
molecule = read(path + xyzname)
# Identify end atoms and align according to z-direction
atoms = utils_zcolor.identify_and_align(molecule, align1, align2)
symbols = atoms.get_chemical_symbols()
np.save(path + "positions.npy", atoms.get_positions())
np.save(path + "symbols.npy", symbols)
atoms.write(path + "central_region.xyz")
# Run and converge calculation
calc = GPAW(h=h,
xc=xc,
basis=basis_full,
occupations=FermiDirac(width=FDwidth),
kpts=kpts,
mode=mode,
nbands="nao",
symmetry={
'point_group': False,
'time_reversal': False
},
charge=charge,
txt="logfile.txt")
atoms.set_calculator(calc)
atoms.get_potential_energy() # Converge everything!
print('Fermi is', atoms.calc.get_fermi_level())
dump_hamiltonian_parallel(path + 'scat_', atoms, direction='z')
# Write AO basis to disk
bfs = get_bfi(calc, range(len(atoms)))
rot_mat = np.diag(v=np.ones(len(bfs)))
c_fo_xi = asc(rot_mat.real.T) # coefficients
phi_xg = calc.wfs.basis_functions.gd.zeros(len(c_fo_xi))
gd0 = calc.wfs.gd
calc.wfs.basis_functions.lcao_to_grid(c_fo_xi, phi_xg, -1)
# Writing this to disk while going multiprocessing with GPAW
# Reason: Numpy tries to pickle the objects, but gd0 is
# not pickleable as it's a MPI object
# np.save(path + "ao_basis_grid", [phi_xg, gd0])
utils_zcolor.plot_basis(atoms, phi_xg, folder_name=path + "basis/ao")
H_ao, S_ao = pickle.load(open(path + 'scat_0.pckl', 'rb'))
H_ao = H_ao[0, 0]
H_ao *= eV2au
S_ao = S_ao[0]
# Convert AO's to MO's
eig_vals, eig_vec = np.linalg.eig(np.dot(np.linalg.inv(S_ao), H_ao))
order = np.argsort(eig_vals)
eig_vals = eig_vals.take(order)
eig_vec = eig_vec.take(order, axis=1)
S_mo = np.dot(np.dot(eig_vec.T.conj(), S_ao), eig_vec)
eig_vec = eig_vec / np.sqrt(np.diag(S_mo))
S_mo = np.dot(np.dot(eig_vec.T.conj(), S_ao), eig_vec)
H_mo = np.dot(np.dot(eig_vec.T, H_ao), eig_vec)
# Save the MO basis as .cube files
c_fo_xi = asc(eig_vec.real.T) # coefficients
mo_phi_xg = calc.wfs.basis_functions.gd.zeros(len(c_fo_xi))
calc.wfs.basis_functions.lcao_to_grid(c_fo_xi, mo_phi_xg, -1)
np.save(path + "mo_energies", eig_vals)
utils_zcolor.plot_basis(atoms, mo_phi_xg, folder_name=path + "basis/mo")
n = len(H_ao)
GamL = np.zeros([n, n], dtype="float64")
GamR = np.zeros([n, n], dtype="float64")
GamL[0, 0] = gamma
GamR[n - 1, n - 1] = gamma
Gamma_L = [GamL for en in range(len(energy_grid))]
Gamma_R = [GamR for en in range(len(energy_grid))]
Gamma_L = np.swapaxes(Gamma_L, 0, 2)
Gamma_R = np.swapaxes(Gamma_R, 0, 2)
Gr = utils_zcolor.ret_gf_ongrid(energy_grid, H_ao, S_ao, Gamma_L, Gamma_R)
# Calculate the transmission - AO basis
print("Calculating transmission - AO-basis")
# To optimize the following matrix operations
Gamma_L = Gamma_L.astype(dtype='float32', order='F')
Gamma_R = Gamma_R.astype(dtype='float32', order='F')
Gr = Gr.astype(dtype='complex128', order='F')
trans = utils_zcolor.calc_trans(energy_grid, Gr, Gamma_L, Gamma_R)
utils_zcolor.plot_transmission(energy_grid * Hartree, np.real(trans),
path + plot_basename + "trans.png")
np.save(path + data_basename + 'trans_full.npy',
[energy_grid * Hartree, trans])
print("AO-transmission done!")
# Find H**O and LUMO
for n in range(len(eig_vals)):
if eig_vals[n] < 0 and eig_vals[n + 1] > 0:
H**O = eig_vals[n]
LUMO = eig_vals[n + 1]
midgap = (H**O + LUMO) / 2.0
np.savetxt(
path + "basis/mo/" + 'homo_index.txt',
X=['H**O index is ', n],
fmt='%.10s',
newline='\n',
)
break
hl_gap = [
'H**O is ', H**O * Hartree, 'LUMO is ', LUMO * Hartree, 'mid-gap is ',
midgap * Hartree
]
np.savetxt(path + 'HOMO_LUMO.txt', X=hl_gap, fmt='%.10s', newline='\n')
"""Current with fermi functions"""
fR, fL = utils_zcolor.fermi_ongrid(energy_grid, ef, bias)
dE = energy_grid[1] - energy_grid[0]
current_trans = (1 / (2 * np.pi)) * np.array([
trans[en].real * (fL[en] - fR[en]) * dE
for en in range(len(energy_grid))
]).sum()
np.save(path + data_basename + "current_trans.npy", current_trans)
"""Current approx at low temp"""
sigma_r = -1j / 2. * (GamL + GamR) # + V_pot
Gr_approx = utils_zcolor.retarded_gf2(H_ao, S_ao, ef, sigma_r)
Gles = np.dot(np.dot(Gr_approx, GamL), Gr_approx.T.conj())
Gles *= bias
np.save(path + data_basename + "matrices_dV.npy", [Gr_approx, Gles, GamL])
utils_zcolor.plot_complex_matrix(Gles, path + "Gles")
Tt = np.dot(np.dot(np.dot(GamL, Gr_approx), GamR), Gr_approx.T.conj())
current_dV = (bias / (2 * np.pi)) * Tt.trace()
np.save(path + "data/trans_dV.npy", [ef, Tt.trace()])
np.save(path + "data/current_dV.npy", current_dV)
# Non corrected current - AO basis
mlt = 1j * Gles / (4 * np.pi)
np.save(path + "data/Gles_dV.npy", mlt)
x_cor = gd0.coords(0)
y_cor = gd0.coords(1)
z_cor = gd0.coords(2)
np.save(path + "data/xyz_cor.npy", [x_cor, y_cor, z_cor])
dx = x_cor[1] - x_cor[0]
dy = y_cor[1] - y_cor[0]
dz = z_cor[1] - z_cor[0]
# MO - basis
eig, vec = np.linalg.eig(np.dot(np.linalg.inv(S_ao), H_ao))
order = np.argsort(eig)
eig = eig.take(order)
vec = vec.take(order, axis=1)
S_mo = np.dot(np.dot(vec.T.conj(), S_ao), vec)
vec = vec / np.sqrt(np.diag(S_mo))
S_mo = np.dot(np.dot(vec.T.conj(), S_ao), vec)
H_mo = np.dot(np.dot(vec.T, H_ao), vec)
GamL_mo = np.dot(np.dot(vec.T, GamL), vec)
GamR_mo = np.dot(np.dot(vec.T, GamR), vec)
Gamma_L_mo = [GamL_mo for en in range(len(energy_grid))]
Gamma_R_mo = [GamR_mo for en in range(len(energy_grid))]
Gamma_L_mo = np.swapaxes(Gamma_L_mo, 0, 2)
Gamma_R_mo = np.swapaxes(Gamma_R_mo, 0, 2)
# Convert and save mlt in MO basis
sigma_r_mo = -1j / 2. * (GamL_mo + GamR_mo) # + V_pot
Gr_approx_mo = utils_zcolor.retarded_gf2(H_mo, S_mo, ef, sigma_r_mo)
Gles_mo = np.dot(np.dot(Gr_approx_mo, GamL_mo), Gr_approx_mo.T.conj())
Gles_mo *= bias
np.save(path + data_basename + "matrices_dV_mo.npy",
[Gr_approx_mo, Gles_mo, GamL_mo])
utils_zcolor.plot_complex_matrix(Gles_mo, path + "Gles_mo")
Tt_mo = np.dot(np.dot(np.dot(GamL_mo, Gr_approx_mo), GamR_mo),
Gr_approx_mo.T.conj())
current_dV_mo = (bias / (2 * np.pi)) * Tt_mo.trace() # Single spin current
np.save(path + "data/trans_dV_mo.npy", [ef, Tt_mo.trace()])
np.save(path + "data/current_dV_mo.npy", current_dV_mo)
# Non corrected current - MO basis
mlt_mo = 1j * Gles_mo / (4 * np.pi)
np.save(path + "data/Gles_dV_mo.npy", mlt_mo)
print("Calculating gradient..")
print("Calculating real part of current")
current_c, jx, jy, jz = Gradient().jc_current(mo_phi_xg, mlt_mo.real, dx,
dy, dz)
dims = phi_xg.shape
jx = np.reshape(jx, dims[1:])
jy = np.reshape(jy, dims[1:])
jz = np.reshape(jz, dims[1:])
np.save(
path + "data/" + "current_all.npy",
[jx, jy, jz, x_cor, y_cor, z_cor],
)
np.save(path + data_basename + "current_c.npy", current_c)
SI = 31
EI = -31
print(f"jz shape: {jz.shape}")
jx_cut = jx[:, :, SI:EI]
jy_cut = jy[:, :, SI:EI]
jz_cut = jz[:, :, SI:EI]
print(f"jz_cut shape: {jz_cut.shape}")
cut_off = jz_cut.max() / cutoff
multiplier = 1 / (2 * np.sqrt(jx_cut**2 + jy_cut**2 + jz_cut**2).max())
# Sixth last arg is the divider for the real space grid, multiplier gives a thicker diameter
print("Writing .spt files..")
utils_zcolor.plot_current(jx, jy, jz, x_cor, y_cor, z_cor,
path + "current", grid_size, multiplier, cut_off,
path, align1, align2)
utils_zcolor.plot_convergence()