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Broyden refactoring #73

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Broyden refactoring #73

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ff820b9
Added all changes needed to broyden mix sigma + deprecation fix in mixer
alberto-carta Sep 27, 2023
aaffb03
added possibility of updating mu at every impurity iteration
alberto-carta Nov 30, 2023
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13 changes: 13 additions & 0 deletions python/solid_dmft/csc_flow.py
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Original file line number Diff line number Diff line change
Expand Up @@ -256,10 +256,13 @@ def csc_flow_control(general_params, solver_params, dft_params, advanced_params)

# Reads in iteration offset if restarting
iteration_offset = 0
iter_csc = 0
if mpi.is_master_node() and os.path.isfile(general_params['seedname']+'.h5'):
with HDFArchive(general_params['seedname']+'.h5', 'r') as archive:
if 'DMFT_results' in archive and 'iteration_count' in archive['DMFT_results']:
iteration_offset = archive['DMFT_results']['iteration_count']
if 'DMFT_results' in archive and 'iter_csc' in archive['DMFT_results']:
iter_csc = archive['DMFT_results']['iter_csc']
iteration_offset = mpi.bcast(iteration_offset)

iter_dmft = iteration_offset+1
Expand Down Expand Up @@ -333,13 +336,23 @@ def csc_flow_control(general_params, solver_params, dft_params, advanced_params)
print('DMFT cycle took {:10.3f} seconds'.format(end_time_dmft-start_time_dmft))
print('='*80 + '\n')


iter_csc += 1

if mpi.is_master_node() and os.path.isfile(general_params['seedname']+'.h5'):

with HDFArchive(general_params['seedname']+'.h5', 'a') as archive:
if not 'iter_csc' in archive['DMFT_results']:
archive['DMFT_results'].create_group('iter_csc')
archive['DMFT_results']['iter_csc'] = iter_csc
# If all steps are executed or calculation is converged, finish DFT+DMFT loop
if is_converged or iter_dmft > general_params['n_iter_dmft'] + iteration_offset:
break

# Restarts DFT
mpi.barrier()
start_time_dft = timer()
mpi.report(f' solid_dmft: Starting CSC iteration {iter_csc}')
mpi.report(' solid_dmft: Running {}...'.format(dft_params['dft_code'].upper()))

# Runs DFT and converter
Expand Down
56 changes: 50 additions & 6 deletions python/solid_dmft/dmft_cycle.py
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Original file line number Diff line number Diff line change
Expand Up @@ -56,6 +56,7 @@
from solid_dmft.dmft_tools import manipulate_chemical_potential as manipulate_mu
from solid_dmft.dmft_tools import initial_self_energies as initial_sigma
from solid_dmft.dmft_tools import greens_functions_mixer as gf_mixer
from collections import deque


def _determine_block_structure(sum_k, general_params, advanced_params):
Expand Down Expand Up @@ -342,10 +343,27 @@ def dmft_cycle(general_params, solver_params, advanced_params, dft_params,
E_kin_dft = None

# check for previous broyden data oterhwise initialize it:
if mpi.is_master_node() and general_params['g0_mix_type'] == 'broyden':
#if mpi.is_master_node() and general_params['g0_mix_type'] == 'broyden':
# if not 'broyler' in archive['DMFT_results']:
# archive['DMFT_results']['broyler'] = [{'mu' : [],'V': [], 'dV': [], 'F': [], 'dF': []}
# for _ in range(sum_k.n_inequiv_shells)]
if mpi.is_master_node() and general_params['mix_type']=='broyden':
if not 'broyler' in archive['DMFT_results']:
archive['DMFT_results']['broyler'] = [{'mu' : [],'V': [], 'dV': [], 'F': [], 'dF': []}
for _ in range(sum_k.n_inequiv_shells)]
#archive['DMFT_results']['broyler'] = [{'mu' : [],'V': [], 'dV': [], 'F': [], 'dF': []}
# for _ in range(sum_k.n_inequiv_shells)]

broyler_list = [{'mu' : [],'V': [], 'dV': [], 'F': [], 'dF': [],
'broy_max_it': general_params['broy_max_it'],
'deg_shell':sum_k.deg_shells[_icrsh1] }
for _icrsh1 in range(sum_k.n_inequiv_shells)]
archive['DMFT_results']['broyler'] = broyler_list

mpi.report("Testing mixing data initialization")
broyler_obj = gf_mixer.BroylerClass(broyler_list)
mpi.report(broyler_obj.__dict__)
mpi.report("Comparing with broyler list")
mpi.report(broyler_list)


# Generates a rotation matrix to change the basis
if general_params['set_rot'] != 'none':
Expand Down Expand Up @@ -610,6 +628,11 @@ def _dmft_step(sum_k, solvers, it, general_params,
for icrsh in range(sum_k.n_inequiv_shells):
# copy the block of G_loc into the corresponding instance of the impurity solver
# TODO: why do we set solvers.G_freq? Isn't that simply an output of the solver?
###

if general_params['update_mu_each_imp']:
G_loc_all = sum_k.extract_G_loc(iw_or_w='iw')

solvers[icrsh].G_freq << G_loc_all[icrsh]

density_shell_pre[icrsh] = np.real(solvers[icrsh].G_freq.total_density())
Expand All @@ -631,8 +654,12 @@ def _dmft_step(sum_k, solvers, it, general_params,

# mixing of G0 if wanted from the second iteration on
if it > 1:
solvers[icrsh] = gf_mixer.mix_g0(solvers[icrsh], general_params, icrsh, archive,
G0_freq_previous[icrsh], it, sum_k.deg_shells[icrsh])
if 'G0'in general_params['mix_quantity']:
mpi.report(f"XXXXXXX Calling {general_params['mix_type']} mixing on {general_params['mix_quantity']}")
solvers[icrsh] = gf_mixer.mix_general(general_params, icrsh, solvers[icrsh], G0_freq_previous[icrsh], it = it, F_type='G0',
deg_shell=sum_k.deg_shells[icrsh], archive=archive)
# solvers[icrsh] = gf_mixer.mix_g0(solvers[icrsh], general_params, icrsh, archive,
# G0_freq_previous[icrsh], it, sum_k.deg_shells[icrsh])

if general_params['solver_type'] in ['cthyb', 'ctint', 'hubbardI', 'inchworm']:
solvers[icrsh].G0_freq << make_hermitian(solvers[icrsh].G0_freq)
Expand Down Expand Up @@ -665,6 +692,14 @@ def _dmft_step(sum_k, solvers, it, general_params,
mpi.report('Actual time for solver: {:.2f} s'.format(timer() - start_time))

# some printout of the obtained density matrices and some basic checks from the unsymmetrized solver output

###new
if general_params['update_mu_each_imp']:
sum_k.put_Sigma([solvers[i].Sigma_freq for i in range(sum_k.n_inequiv_shells)])
sum_k = manipulate_mu.update_mu(general_params, sum_k, it, archive)



density_shell[icrsh] = np.real(solvers[icrsh].G_freq_unsym.total_density())
density_tot += density_shell[icrsh]*shell_multiplicity[icrsh]
density_mat_unsym[icrsh] = solvers[icrsh].G_freq_unsym.density()
Expand All @@ -690,7 +725,16 @@ def _dmft_step(sum_k, solvers, it, general_params,
# if CPA average Sigma over impurities before mixing
if general_params['dc'] and general_params['dc_type'] == 4:
solvers = gf_mixer.mix_cpa(cpa_G0_freq, sum_k.n_inequiv_shells, solvers)
solvers = gf_mixer.mix_sigma(general_params, sum_k.n_inequiv_shells, solvers, Sigma_freq_previous)
#solvers = gf_mixer.mix_sigma(general_params, sum_k.n_inequiv_shells, solvers, Sigma_freq_previous)

if 'Sigma'in general_params['mix_quantity']:
if it > 0:
mpi.report(f"XXXXXXX Calling {general_params['mix_type']} mixing on {general_params['mix_quantity']}")
for icrsh in range(sum_k.n_inequiv_shells):
solvers[icrsh] = gf_mixer.mix_general(general_params, icrsh, solvers[icrsh], Sigma_freq_previous[icrsh], F_type='Sigma', it=it+1,
deg_shell=sum_k.deg_shells[icrsh], archive=archive)



# calculate new DC
# for the hartree solver the DC potential will be formally set to zero as it is already present in the Sigma
Expand Down
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