mirror of
https://github.com/triqs/dft_tools
synced 2025-05-01 04:34:57 +02:00
[doc] backport some of the changes from 3c2821f to address issue #270
This commit is contained in:
the-hampel
parent
4b018a25f3
commit
864267ef8a
@ -13,17 +13,11 @@ warnings.filterwarnings("ignore", category=FutureWarning)
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filename = 'vasp'
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beta = 5.0
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mesh = MeshImFreq(beta=beta, S='Fermion', n_iw=1000)
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mesh = MeshImFreq(beta=beta, S='Fermion', n_iw=500)
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SK = SumkDFT(hdf_file = filename+'.h5', use_dft_blocks = False, mesh=mesh)
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# We analyze the block structure of the Hamiltonian
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Sigma = SK.block_structure.create_gf(mesh=mesh)
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SK.put_Sigma([Sigma])
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# Setup CTQMC Solver
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n_orb = SK.corr_shells[0]['dim']
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spin_names = ['up','down']
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@ -56,7 +50,7 @@ SK.chemical_potential = mpi.bcast(SK.chemical_potential)
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if block_structure:
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SK.block_structure = block_structure
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else:
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G = SK.extract_G_loc()
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G = SK.extract_G_loc(transform_to_solver_blocks=False, with_Sigma=False)
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SK.analyse_block_structure_from_gf(G, threshold = 1e-3)
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SK.put_Sigma(Sigma_imp = [Sigma_iw])
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@ -29,7 +29,7 @@ for orb in orbs:
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gf = gf + G_latt['up'][iO,iO]
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tm.set_G_iw(gf)
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tm.omega =LinearOmegaMesh(omega_min=-20, omega_max=20, n_points=201)
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tm.alpha_mesh = LogAlphaMesh(alpha_min=0.01, alpha_max=20000, n_points=60)
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tm.alpha_mesh = LogAlphaMesh(alpha_min=0.01, alpha_max=20000, n_points=30)
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tm.set_error(1.e-3)
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result=tm.run()
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@ -1,7 +1,6 @@
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from itertools import *
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import numpy as np
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import triqs.utility.mpi as mpi
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from h5 import *
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from h5 import HDFArchive
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from triqs.gf import *
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import sys, triqs.version as triqs_version
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from triqs_dft_tools.sumk_dft import *
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@ -18,14 +17,11 @@ warnings.filterwarnings("ignore", category=FutureWarning)
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filename = 'vasp'
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beta = 5.0
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mesh = MeshImFreq(beta=beta, S='Fermion', n_iw=1000)
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mesh = MeshImFreq(beta=beta, S='Fermion', n_iw=500)
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SK = SumkDFT(hdf_file=filename+'.h5', use_dft_blocks=False, mesh=mesh)
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Sigma = SK.block_structure.create_gf(mesh=mesh)
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SK.put_Sigma([Sigma])
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G = SK.extract_G_loc()
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G = SK.extract_G_loc(transform_to_solver_blocks=False, with_Sigma=False)
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SK.analyse_block_structure_from_gf(G, threshold=1e-3)
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for i_sh in range(len(SK.deg_shells)):
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num_block_deg_orbs = len(SK.deg_shells[i_sh])
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@ -46,7 +42,7 @@ mpi.report('Sumk to Solver: %s' % SK.sumk_to_solver)
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mpi.report('GF struct sumk: %s' % SK.gf_struct_sumk)
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mpi.report('GF struct solver: %s' % SK.gf_struct_solver)
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S = Solver(beta=beta, gf_struct=gf_struct, n_iw=1000)
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S = Solver(beta=beta, gf_struct=gf_struct, n_iw=500)
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# Construct the Hamiltonian and save it in Hamiltonian_store.txt
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H = Operator()
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@ -70,14 +66,15 @@ mpi.report('Up Matrix set to:\n%s' % Upmat)
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p = {}
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p["max_time"] = -1
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p["random_name"] = ""
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p["random_seed"] = 123 * mpi.rank + 567
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p["length_cycle"] = 100
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p["n_warmup_cycles"] = 8000
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p["n_cycles"] = 200000
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p["length_cycle"] = 400
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p["n_warmup_cycles"] = 2000
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p["n_cycles"] = 80000
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p["fit_max_moment"] = 4
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p["fit_min_n"] = 30
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p["fit_max_n"] = 50
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p["fit_min_w"] = 20
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p["fit_max_w"] = 30
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p["perform_tail_fit"] = True
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p["measure_density_matrix"] = True
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p["use_norm_as_weight"] = True
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# Double Counting: 0 FLL, 1 Held, 2 AMF
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DC_type = 0
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@ -88,32 +85,33 @@ n_iterations = 10
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iteration_offset = 0
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if mpi.is_master_node():
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ar = HDFArchive(filename+'.h5', 'a')
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if not 'DMFT_results' in ar:
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ar.create_group('DMFT_results')
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if not 'Iterations' in ar['DMFT_results']:
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ar['DMFT_results'].create_group('Iterations')
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if not 'DMFT_input' in ar:
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ar.create_group('DMFT_input')
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if not 'Iterations' in ar['DMFT_input']:
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ar['DMFT_input'].create_group('Iterations')
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if not 'code_versions' in ar['DMFT_input']:
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ar['DMFT_input'].create_group('code_versions')
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ar['DMFT_input']['code_versions']["triqs_version"] = triqs_version.version
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ar['DMFT_input']['code_versions']["triqs_git"] = triqs_version.git_hash
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ar['DMFT_input']['code_versions']["cthyb_version"] = cthyb_version.version
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ar['DMFT_input']['code_versions']["cthyb_git"] = cthyb_version.triqs_cthyb_hash
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ar['DMFT_input']['code_versions']["dft_tools_version"] = dft_tools_version.version
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ar['DMFT_input']['code_versions']["dft_tools_version"] = dft_tools_version.triqs_dft_tools_hash
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ar['DMFT_input']['sumk_block_structure'] = SK.block_structure
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if 'iteration_count' in ar['DMFT_results']:
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iteration_offset = ar['DMFT_results']['iteration_count']+1
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S.Sigma_iw = ar['DMFT_results']['Iterations']['Sigma_it'+str(iteration_offset-1)]
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SK.dc_imp = ar['DMFT_results']['Iterations']['dc_imp'+str(iteration_offset-1)]
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SK.dc_energ = ar['DMFT_results']['Iterations']['dc_energ'+str(iteration_offset-1)]
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SK.chemical_potential = ar['DMFT_results']['Iterations']['chemical_potential' +
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str(iteration_offset-1)].real
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ar['DMFT_input']["dmft_script_it"+str(iteration_offset)] = open(sys.argv[0]).read()
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with HDFArchive(filename+'.h5', 'a') as ar:
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if 'DMFT_results' not in ar:
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ar.create_group('DMFT_results')
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if 'Iterations' not in ar['DMFT_results']:
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ar['DMFT_results'].create_group('Iterations')
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if 'DMFT_input' not in ar:
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ar.create_group('DMFT_input')
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if 'Iterations' not in ar['DMFT_input']:
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ar['DMFT_input'].create_group('Iterations')
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if 'code_versions' not in ar['DMFT_input']:
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ar['DMFT_input'].create_group('code_versions')
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ar['DMFT_input']['code_versions']["triqs_version"] = triqs_version.version
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ar['DMFT_input']['code_versions']["triqs_git"] = triqs_version.git_hash
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ar['DMFT_input']['code_versions']["cthyb_version"] = cthyb_version.version
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ar['DMFT_input']['code_versions']["cthyb_git"] = cthyb_version.triqs_cthyb_hash
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ar['DMFT_input']['code_versions']["dft_tools_version"] = dft_tools_version.version
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ar['DMFT_input']['code_versions']["dft_tools_version"] = dft_tools_version.triqs_dft_tools_hash
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ar['DMFT_input']['sumk_block_structure'] = SK.block_structure
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if 'iteration_count' in ar['DMFT_results']:
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iteration_offset = ar['DMFT_results']['iteration_count']+1
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S.Sigma_iw = ar['DMFT_results']['Iterations']['Sigma_it'+str(iteration_offset-1)]
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SK.dc_imp = ar['DMFT_results']['Iterations']['dc_imp'+str(iteration_offset-1)]
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SK.dc_energ = ar['DMFT_results']['Iterations']['dc_energ'+str(iteration_offset-1)]
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SK.chemical_potential = ar['DMFT_results']['Iterations']['chemical_potential' +
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str(iteration_offset-1)].real
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ar['DMFT_input']["dmft_script_it"+str(iteration_offset)] = open(sys.argv[0]).read()
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iteration_offset = mpi.bcast(iteration_offset)
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S.Sigma_iw = mpi.bcast(S.Sigma_iw)
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SK.dc_imp = mpi.bcast(SK.dc_imp)
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@ -146,10 +144,11 @@ for it in range(iteration_offset, iteration_offset + n_iterations):
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# Solve the impurity problem
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S.solve(h_int=H, **p)
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if mpi.is_master_node():
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ar['DMFT_input']['Iterations']['solver_dict_it'+str(it)] = p
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ar['DMFT_results']['Iterations']['Gimp_it'+str(it)] = S.G_iw
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ar['DMFT_results']['Iterations']['Gtau_it'+str(it)] = S.G_tau
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ar['DMFT_results']['Iterations']['Sigma_uns_it'+str(it)] = S.Sigma_iw
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with HDFArchive(filename+'.h5', 'a') as ar:
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ar['DMFT_input']['Iterations']['solver_dict_it'+str(it)] = p
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ar['DMFT_results']['Iterations']['Gimp_it'+str(it)] = S.G_iw
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ar['DMFT_results']['Iterations']['Gtau_it'+str(it)] = S.G_tau
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ar['DMFT_results']['Iterations']['Sigma_uns_it'+str(it)] = S.Sigma_iw
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# Calculate double counting
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dm = S.G_iw.density()
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SK.calc_dc(dm, U_interact=U, J_hund=J, orb=0, use_dc_formula=DC_type, use_dc_value=DC_value)
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@ -165,13 +164,14 @@ for it in range(iteration_offset, iteration_offset + n_iterations):
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mpi.report('Total charge of Gloc : %.6f' % S.G_iw.total_density())
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if mpi.is_master_node():
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ar['DMFT_results']['iteration_count'] = it
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ar['DMFT_results']['Iterations']['Sigma_it'+str(it)] = S.Sigma_iw
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ar['DMFT_results']['Iterations']['Gloc_it'+str(it)] = S.G_iw
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ar['DMFT_results']['Iterations']['G0loc_it'+str(it)] = S.G0_iw
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ar['DMFT_results']['Iterations']['dc_imp'+str(it)] = SK.dc_imp
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ar['DMFT_results']['Iterations']['dc_energ'+str(it)] = SK.dc_energ
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ar['DMFT_results']['Iterations']['chemical_potential'+str(it)] = SK.chemical_potential
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with HDFArchive(filename+'.h5', 'a') as ar:
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ar['DMFT_results']['iteration_count'] = it
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ar['DMFT_results']['Iterations']['Sigma_it'+str(it)] = S.Sigma_iw
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ar['DMFT_results']['Iterations']['Gloc_it'+str(it)] = S.G_iw
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ar['DMFT_results']['Iterations']['G0loc_it'+str(it)] = S.G0_iw
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ar['DMFT_results']['Iterations']['dc_imp'+str(it)] = SK.dc_imp
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ar['DMFT_results']['Iterations']['dc_energ'+str(it)] = SK.dc_energ
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ar['DMFT_results']['Iterations']['chemical_potential'+str(it)] = SK.chemical_potential
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mpi.report('-------------')
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if mpi.is_master_node():
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del ar
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@ -1,7 +1,6 @@
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from itertools import *
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import numpy as np
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import triqs.utility.mpi as mpi
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from h5 import *
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from h5 import HDFArchive
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from triqs.gf import *
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import sys, triqs.version as triqs_version
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from triqs_dft_tools.sumk_dft import *
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@ -25,13 +24,11 @@ def dmft_cycle():
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Converter.convert_dft_input()
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beta = 5.0
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mesh = MeshImFreq(beta=beta, S='Fermion', n_iw=1000)
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mesh = MeshImFreq(beta=beta, S='Fermion', n_iw=500)
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SK = SumkDFT(hdf_file=filename+'.h5', use_dft_blocks=False, mesh=mesh)
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Sigma = SK.block_structure.create_gf(mesh=mesh)
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SK.put_Sigma([Sigma])
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G = SK.extract_G_loc()
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G = SK.extract_G_loc(transform_to_solver_blocks=False, with_Sigma=False)
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SK.analyse_block_structure_from_gf(G, threshold=1e-2)
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for i_sh in range(len(SK.deg_shells)):
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num_block_deg_orbs = len(SK.deg_shells[i_sh])
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@ -52,7 +49,7 @@ def dmft_cycle():
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mpi.report('GF struct sumk: %s' % SK.gf_struct_sumk)
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mpi.report('GF struct solver: %s' % SK.gf_struct_solver)
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S = Solver(beta=beta, gf_struct=gf_struct, n_iw=1000)
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S = Solver(beta=beta, gf_struct=gf_struct, n_iw=500)
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# Construct the Hamiltonian and save it in Hamiltonian_store.txt
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H = Operator()
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@ -75,14 +72,16 @@ def dmft_cycle():
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p = {}
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p["max_time"] = -1
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p["random_name"] = ""
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p["random_seed"] = 123 * mpi.rank + 567
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p["length_cycle"] = 100
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p["length_cycle"] = 400
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p["n_warmup_cycles"] = 2000
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p["n_cycles"] = 20000
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p["n_cycles"] = 80000
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p["fit_max_moment"] = 4
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p["fit_min_n"] = 30
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p["fit_max_n"] = 50
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p["fit_min_w"] = 20
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p["fit_max_w"] = 30
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p["perform_tail_fit"] = True
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p["measure_density_matrix"] = True
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p["use_norm_as_weight"] = True
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# Double Counting: 0 FLL, 1 Held, 2 AMF
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DC_type = 0
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@ -93,32 +92,32 @@ def dmft_cycle():
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iteration_offset = 0
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if mpi.is_master_node():
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ar = HDFArchive(filename+'.h5', 'a')
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if not 'DMFT_results' in ar:
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ar.create_group('DMFT_results')
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if not 'Iterations' in ar['DMFT_results']:
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ar['DMFT_results'].create_group('Iterations')
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if not 'DMFT_input' in ar:
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ar.create_group('DMFT_input')
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if not 'Iterations' in ar['DMFT_input']:
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ar['DMFT_input'].create_group('Iterations')
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if not 'code_versions' in ar['DMFT_input']:
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ar['DMFT_input'].create_group('code_versions')
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ar['DMFT_input']['code_versions']["triqs_version"] = triqs_version.version
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ar['DMFT_input']['code_versions']["triqs_git"] = triqs_version.git_hash
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ar['DMFT_input']['code_versions']["cthyb_version"] = cthyb_version.version
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ar['DMFT_input']['code_versions']["cthyb_git"] = cthyb_version.triqs_cthyb_hash
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ar['DMFT_input']['code_versions']["dft_tools_version"] = dft_tools_version.version
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ar['DMFT_input']['code_versions']["dft_tools_git"] = dft_tools_version.triqs_dft_tools_hash
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ar['DMFT_input']['sumk_block_structure'] = SK.block_structure
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if 'iteration_count' in ar['DMFT_results']:
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iteration_offset = ar['DMFT_results']['iteration_count']+1
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S.Sigma_iw = ar['DMFT_results']['Iterations']['Sigma_it'+str(iteration_offset-1)]
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SK.dc_imp = ar['DMFT_results']['Iterations']['dc_imp'+str(iteration_offset-1)]
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SK.dc_energ = ar['DMFT_results']['Iterations']['dc_energ'+str(iteration_offset-1)]
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SK.chemical_potential = ar['DMFT_results']['Iterations']['chemical_potential' +
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str(iteration_offset-1)].real
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ar['DMFT_input']["dmft_script_it"+str(iteration_offset)] = open(sys.argv[0]).read()
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with HDFArchive(filename+'.h5', 'a') as ar:
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if 'DMFT_results' not in ar:
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ar.create_group('DMFT_results')
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if 'Iterations' not in ar['DMFT_results']:
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ar['DMFT_results'].create_group('Iterations')
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if 'DMFT_input' not in ar:
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ar.create_group('DMFT_input')
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if 'Iterations' not in ar['DMFT_input']:
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ar['DMFT_input'].create_group('Iterations')
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if not 'code_versions' not in ar['DMFT_input']:
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ar['DMFT_input'].create_group('code_versions')
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ar['DMFT_input']['code_versions']["triqs_version"] = triqs_version.version
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ar['DMFT_input']['code_versions']["triqs_git"] = triqs_version.git_hash
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ar['DMFT_input']['code_versions']["cthyb_version"] = cthyb_version.version
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ar['DMFT_input']['code_versions']["cthyb_git"] = cthyb_version.triqs_cthyb_hash
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ar['DMFT_input']['code_versions']["dft_tools_version"] = dft_tools_version.version
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ar['DMFT_input']['code_versions']["dft_tools_git"] = dft_tools_version.triqs_dft_tools_hash
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ar['DMFT_input']['sumk_block_structure'] = SK.block_structure
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if 'iteration_count' in ar['DMFT_results']:
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iteration_offset = ar['DMFT_results']['iteration_count']+1
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S.Sigma_iw = ar['DMFT_results']['Iterations']['Sigma_it'+str(iteration_offset-1)]
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SK.dc_imp = ar['DMFT_results']['Iterations']['dc_imp'+str(iteration_offset-1)]
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SK.dc_energ = ar['DMFT_results']['Iterations']['dc_energ'+str(iteration_offset-1)]
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SK.chemical_potential = ar['DMFT_results']['Iterations']['chemical_potential' +
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str(iteration_offset-1)].real
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ar['DMFT_input']["dmft_script_it"+str(iteration_offset)] = open(sys.argv[0]).read()
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iteration_offset = mpi.bcast(iteration_offset)
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S.Sigma_iw = mpi.bcast(S.Sigma_iw)
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SK.dc_imp = mpi.bcast(SK.dc_imp)
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@ -151,10 +150,11 @@ def dmft_cycle():
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# Solve the impurity problem
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S.solve(h_int=H, **p)
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if mpi.is_master_node():
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ar['DMFT_input']['Iterations']['solver_dict_it'+str(it)] = p
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ar['DMFT_results']['Iterations']['Gimp_it'+str(it)] = S.G_iw
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ar['DMFT_results']['Iterations']['Gtau_it'+str(it)] = S.G_tau
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ar['DMFT_results']['Iterations']['Sigma_uns_it'+str(it)] = S.Sigma_iw
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with HDFArchive(filename+'.h5', 'a') as ar:
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ar['DMFT_input']['Iterations']['solver_dict_it'+str(it)] = p
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ar['DMFT_results']['Iterations']['Gimp_it'+str(it)] = S.G_iw
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ar['DMFT_results']['Iterations']['Gtau_it'+str(it)] = S.G_tau
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ar['DMFT_results']['Iterations']['Sigma_uns_it'+str(it)] = S.Sigma_iw
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# Calculate double counting
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dm = S.G_iw.density()
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SK.calc_dc(dm, U_interact=U, J_hund=J, orb=0,
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@ -171,20 +171,21 @@ def dmft_cycle():
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mpi.report('Total charge of Gloc : %.6f' % S.G_iw.total_density().real)
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if mpi.is_master_node():
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ar['DMFT_results']['iteration_count'] = it
|
||||
ar['DMFT_results']['Iterations']['Sigma_it'+str(it)] = S.Sigma_iw
|
||||
ar['DMFT_results']['Iterations']['Gloc_it'+str(it)] = S.G_iw
|
||||
ar['DMFT_results']['Iterations']['G0loc_it'+str(it)] = S.G0_iw
|
||||
ar['DMFT_results']['Iterations']['dc_imp'+str(it)] = SK.dc_imp
|
||||
ar['DMFT_results']['Iterations']['dc_energ'+str(it)] = SK.dc_energ
|
||||
ar['DMFT_results']['Iterations']['chemical_potential'+str(it)] = SK.chemical_potential
|
||||
with HDFArchive(filename+'.h5', 'a') as ar:
|
||||
ar['DMFT_results']['iteration_count'] = it
|
||||
ar['DMFT_results']['Iterations']['Sigma_it'+str(it)] = S.Sigma_iw
|
||||
ar['DMFT_results']['Iterations']['Gloc_it'+str(it)] = S.G_iw
|
||||
ar['DMFT_results']['Iterations']['G0loc_it'+str(it)] = S.G0_iw
|
||||
ar['DMFT_results']['Iterations']['dc_imp'+str(it)] = SK.dc_imp
|
||||
ar['DMFT_results']['Iterations']['dc_energ'+str(it)] = SK.dc_energ
|
||||
ar['DMFT_results']['Iterations']['chemical_potential'+str(it)] = SK.chemical_potential
|
||||
|
||||
if mpi.is_master_node():
|
||||
print('calculating mu...')
|
||||
SK.chemical_potential = SK.calc_mu(precision=0.000001)
|
||||
|
||||
if mpi.is_master_node():
|
||||
print('calculating GAMMA')
|
||||
print('calculating charge density update')
|
||||
SK.calc_density_correction(dm_type='vasp')
|
||||
|
||||
if mpi.is_master_node():
|
||||
@ -196,10 +197,8 @@ def dmft_cycle():
|
||||
SK.calc_dc(dm, U_interact=U, J_hund=J, orb=0, use_dc_formula=DC_type, use_dc_value=DC_value)
|
||||
|
||||
if mpi.is_master_node():
|
||||
ar['DMFT_results']['Iterations']['corr_energy_it'+str(it)] = correnerg
|
||||
ar['DMFT_results']['Iterations']['dc_energy_it'+str(it)] = SK.dc_energ[0]
|
||||
|
||||
if mpi.is_master_node():
|
||||
del ar
|
||||
with HDFArchive(filename+'.h5', 'a') as ar:
|
||||
ar['DMFT_results']['Iterations']['corr_energy_it'+str(it)] = correnerg
|
||||
ar['DMFT_results']['Iterations']['dc_energy_it'+str(it)] = SK.dc_energ[0]
|
||||
|
||||
return correnerg, SK
|
||||
|
||||
Loading…
x
Reference in New Issue
Block a user