pair['Guij_tmp'] += Gku[:, si, sj] * phase * wk
pair['Gdji_tmp'] += Gkd[:, sj, si] / phase * wk
# summ reduce partial results of mpi nodes
for pair in pairs:
comm.Reduce(pair['Guij_tmp'], pair['Guij'], root=root_node)
comm.Reduce(pair['Gdji_tmp'], pair['Gdji'], root=root_node)
if rank == root_node:
for pair in pairs:
i, j = pair['aiij']
# The Szunyogh-Lichtenstein formula
pair['Jijz'] = np.trace(
(Hs[i] @ pair['Guij']) @ (Hs[j] @ pair['Gdji']), axis1=1, axis2=2)
# evaluation of the contour integral
pair['Jij'] = np.trapz(np.imag(pair['Jijz'] * cont.we) / (2 * np.pi))
end = timer()
#----------------------------------------------------------------------
# and saveing output of the calculation
np.savetxt(
args.outfile,
np.array([[
nl.norm(p['rij']), p['Jij'] * sisl.unit_convert('eV', 'Ry') * 1000
] + p['aiij'] + list(p['offset']) + list(p['rij']) for p in pairs],
dtype=object),
header=str(args) + '\nnumber of cores = ' + str(size) +
'\ntime of calculation = ' + str(end - start) +
'\nnorm(rij),Jij[mRy],aiij,offset,rij',
fmt="%s")
comm.Reduce(G00d_tmp ,G00d ,root=root_node)
for q in qs:
comm.Reduce(q['jqz_1_tmp'] ,q['jqz_1'] ,root=root_node)
#----------------------------------------------------------------------
# evaluation of the contour integral on the root node
# and saveing output of the calculation
if rank==root_node:
J0_1 = np.trapz(np.imag(j0z_1*cont.we)/(2*np.pi))
j0z_2 = -np.trace((G00u@Hs[0])@(G00d@Hs[0]),axis1=1,axis2=2)
J0_2 = np.trapz(np.imag(j0z_2*cont.we)/(2*np.pi))
J0=J0_1+J0_2
T_C_MF=J0*sisl.unit_convert('eV','K')/3
for q in qs:
q['Jq_1'] = np.trapz(np.imag(q['jqz_1']*cont.we)/(2*np.pi))
q['Jq'] = q['Jq_1'] + J0_2
end = timer()
np.savetxt(args.outfile,
np.array([ [nl.norm(q['qvec']),
q['Jq']*sisl.unit_convert('eV','Ry')*1000]+
list(q['qvec'])
for q in qs],
dtype=object),
header=str(args)+
'\nJ0 = '+str(J0*1000*sisl.unit_convert('eV','Ry'))+' mRy'+
'\nMean field Curie temperature ='+str(T_C_MF)+' K'+
uc_up = dh.tocsr(dh.UP)[:, orig_indx].toarray()
# spin down
uc_down = dh.tocsr(dh.DOWN)[:, orig_indx].toarray()
Hs = []
# get number of atoms in the unit cell
for i in range(len(dh.atoms)):
at_indx = dh.a2o(i, all=True)
Hs.append(uc_up[:, at_indx][at_indx, :] - uc_down[:, at_indx][at_indx, :])
# generate k space sampling
kset = make_kset(NUMK=args.kset)
wk = 1 / len(kset) # weight of a kpoint in BZ integral
kpcs = np.array_split(kset, size)
j0z = []
for ze in tqdm.tqdm(eran):
j0z_tmp = np.zeros((1, 1), dtype='complex128')
j0zk_tmp = np.zeros((1, 1), dtype='complex128')
for k in kpcs[rank]:
HKU, HKD, SK = hsk(dh, k=np.array(k))
Gku = nl.inv(ze * SK - HKU)
Gkd = nl.inv(ze * SK - HKD)
j0zk_tmp += np.trace(Hs[0] @ Gku @ Hs[0] @ Gkd) * wk
comm.Reduce(j0zk_tmp, j0z_tmp, root=root_node)
j0z.append(j0z_tmp[0, 0])
if rank == root_node:
j0z = np.array(j0z)
J0 = np.trapz(np.imag(j0z * cont.we) /
(2 * np.pi)) * 1000 * sisl.unit_convert('eV', 'Ry')
print(args.kset, J0)
for q in qs:
comm.Reduce(q['Jqz_tmp_kloop'],q['Jqz_tmp_qloop'],root=root_node)
# append contributions to contour dependent list
if rank==root_node:
q['Jqz'].append(q['Jqz_tmp_qloop'][0,0])
#----------------------------------------------------------------------
# evaluation of the contour integral on the root node
# and saveing output of the calculation
if rank==root_node:
for q in qs:
q['Jqz'] = np.array(q['Jqz'])
q['Jq'] = np.trapz(np.imag(q['Jqz']*cont.we)/(2*np.pi))
end = timer()
np.savetxt(args.outfile,
np.array([ [nl.norm(q['qvec']),
q['Jq']*sisl.unit_convert('eV','Ry')*1000]+
list(q['qvec'])
for q in qs],
dtype=object),
header=str(args)+
'\nnumber of cores = '+str(size)+
'\ntime of calculation = '+str(end-start)+
'\nnorm(q),Jq[mRy],qvec',
fmt="%s")