# generate the solver.ctqmc.in file
p.write()
# destroy the instance
del p
# mpi barrier
comm.Barrier()
# init ctqmc impurity solver
ctqmc.cat_init_ctqmc(comm.rank, comm.size)
# setup hybridization function
# for the first iteration, we just use the default value
if i > 0: ctqmc.cat_set_hybf(size_t, hybf)
# exec ctqmc impurity solver
ctqmc.cat_exec_ctqmc(i + 1)
# get green's function
grnf = ctqmc.cat_get_grnf(size_t)
# get new hybridization function
hybf = do_dmft_loop(mfreq, norbs, grnf)
# get occupation number
nmat = ctqmc.cat_get_nmat(norbs)
# calculate new chemical potential
mune = mune + 0.3 * float(occup - sum(nmat))
mfreq = 8193 # number of matsubara frequency points
norbs = 4 # number of orbitals
niter = 20 # number of iterations
size_t = mfreq * norbs * norbs
# allocate memory
hybf = numpy.zeros(size_t, dtype=numpy.complex)
grnf = numpy.zeros(size_t, dtype=numpy.complex)
grnf_s = numpy.zeros(size_t, dtype=numpy.complex)
# init ctqmc impurity solver
ctqmc.cat_init_ctqmc(comm.rank, comm.size)
# try to implement the DMFT self-consistent loop
for i in range(niter):
ctqmc.cat_exec_ctqmc(i + 1)
grnf = ctqmc.cat_get_grnf(size_t)
hybf = do_dmft_loop(mfreq, norbs, grnf)
ctqmc.cat_set_hybf(size_t, hybf)
print 'MAX_ERROR:', (numpy.absolute(grnf - grnf_s)).max()
grnf_s = (grnf + grnf_s) / 2.0
# stop ctqmc impurity solver
ctqmc.cat_stop_ctqmc()
# mpi barrier
comm.Barrier()
# deallocate memory
del hybf, grnf, grnf_s
# generate the solver.ctqmc.in file
p.write()
# destroy the instance
del p
# mpi barrier
comm.Barrier()
# init ctqmc impurity solver
ctqmc.cat_init_ctqmc(comm.rank, comm.size)
# setup hybridization function
# for the first iteration, we just use the default value
if i > 0: ctqmc.cat_set_hybf(size_t, hybf)
# exec ctqmc impurity solver
ctqmc.cat_exec_ctqmc(i+1)
# get green's function
grnf = ctqmc.cat_get_grnf(size_t)
# get new hybridization function
hybf = do_dmft_loop(mfreq, norbs, grnf)
# get occupation number
nmat = ctqmc.cat_get_nmat(norbs)
# calculate new chemical potential
mune = mune + 0.3 * float( occup - sum(nmat) )
mfreq = 8193 # number of matsubara frequency points
norbs = 4 # number of orbitals
niter = 20 # number of iterations
size_t = mfreq * norbs * norbs
# allocate memory
hybf = numpy.zeros(size_t, dtype = numpy.complex)
grnf = numpy.zeros(size_t, dtype = numpy.complex)
grnf_s = numpy.zeros(size_t, dtype = numpy.complex)
# init ctqmc impurity solver
ctqmc.cat_init_ctqmc(comm.rank, comm.size)
# try to implement the DMFT self-consistent loop
for i in range(niter):
ctqmc.cat_exec_ctqmc(i+1)
grnf = ctqmc.cat_get_grnf(size_t)
hybf = do_dmft_loop(mfreq, norbs, grnf)
ctqmc.cat_set_hybf(size_t, hybf)
print 'MAX_ERROR:', (numpy.absolute(grnf - grnf_s)).max()
grnf_s = (grnf + grnf_s)/2.0
# stop ctqmc impurity solver
ctqmc.cat_stop_ctqmc()
# mpi barrier
comm.Barrier()
# deallocate memory
del hybf, grnf, grnf_s