+################################################################################
+#
+# solid_dmft - A versatile python wrapper to perform DFT+DMFT calculations
+# utilizing the TRIQS software library
+#
+# Copyright (C) 2018-2020, ETH Zurich
+# Copyright (C) 2021, The Simons Foundation
+# authors: A. Hampel, M. Merkel, and S. Beck
+#
+# solid_dmft is free software: you can redistribute it and/or modify it under the
+# terms of the GNU General Public License as published by the Free Software
+# Foundation, either version 3 of the License, or (at your option) any later
+# version.
+#
+# solid_dmft is distributed in the hope that it will be useful, but WITHOUT ANY
+# WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A
+# PARTICULAR PURPOSE. See the GNU General Public License for more details.
+
+# You should have received a copy of the GNU General Public License along with
+# solid_dmft (in the file COPYING.txt in this directory). If not, see
+# <http://www.gnu.org/licenses/>.
+#
+################################################################################
+"""
+Provides the read_config function to read the config file
+
+Reads the config file (default dmft_config.ini) with python's configparser
+module. It consists of at least the section 'general', and optionally of the
+sections 'solver', 'dft' and 'advanced'.
+Comments are in general possible with with the delimiters ';' or
+'#'. However, this is only possible in the beginning of a line not within
+the line! For default values, the string 'none' is used. NoneType cannot be
+saved in an h5 archive (in the framework that we are using).
+
+List of all parameters, sorted by sections:
+
+---XXX---start
+List of all parameters, sorted by sections:
+
+[ general ]
+-------------
+
+seedname : str
+ seedname for h5 archive with DMFT input and output
+jobname : str, optional, default='dmft_dir'
+ the output directory for one-shot calculations
+csc : bool, optional, default=False
+ are we doing a CSC calculation?
+plo_cfg : str, optional, default='plo.cfg'
+ config file for PLOs for the converter
+h_int_type : string
+ interaction type:
+
+ * density_density: used for full d-shell or eg- or t2g-subset
+ * kanamori: only physical for the t2g or the eg subset
+ * full_slater: used for full d-shell or eg- or t2g-subset
+ * crpa: use the cRPA matrix as interaction Hamiltonian
+ * crpa_density_density: use the density-density terms of the cRPA matrix
+ * dynamic: use dynamic U from h5 archive
+
+ Needs to be stored as Matsubara Gf under dynamic_U/U_iw in the input h5
+h_int_basis : string
+ cubic basis convention to compute the interaction U matrix
+ * 'triqs'
+ * 'vasp' (equivalent to 'triqs')
+ * 'wien2k'
+ * 'wannier90'
+ * 'qe' (equivalent to 'wannier90')
+U : float or comma separated list of floats
+ U values for impurities if only one value is given, the same U is assumed for all impurities
+U_prime : float or comma separated list of floats
+ U prime values for impurities if only one value is given, the same U prime is assumed for all impurities
+ only used if h_int_type is kanamori
+J : float or comma separated list of floats
+ J values for impurities if only one value is given, the same J is assumed for all impurities
+ratio_F4_F2 : float or comma separated list of floats, optional, default='none'
+ Ratio between the Slater integrals F_4 and F_2. Only used for the
+ interaction Hamiltonians 'density_density' and 'full_slater' and
+ only for d-shell impurities, where the default is 0.63.
+beta : float, only used if solver ImFreq
+ inverse temperature for Greens function etc
+n_iter_dmft_first : int, optional, default= 10
+ number of iterations in first dmft cycle to converge dmft solution
+n_iter_dmft_per : int, optional, default= 2
+ number of iterations per dmft step in CSC calculations
+n_iter_dmft : int
+ number of iterations per dmft cycle after first cycle
+dc_type : int
+ Type of double counting correction considered:
+ * 0: FLL
+ * 1: held formula, needs to be used with slater-kanamori h_int_type=2
+ * 2: AMF
+ * 3: FLL for eg orbitals only with U,J for Kanamori
+dc_dmft : bool
+ Whether to use DMFT or DFT occupations:
+
+ * DC with DMFT occupation in each iteration -> True
+ * DC with DFT occupations after each DFT cycle -> False
+cpa_zeta : float or comma separated list of floats
+ shift of local levels per impurity in CPA
+cpa_x : float or comma separated list of floats
+ probability distribution for summing G(tau) in CPA
+solver_type : str
+ type of solver chosen for the calculation, currently supports:
+
+ * 'cthyb'
+ * 'ctint'
+ * 'ftps'
+ * 'hubbardI'
+ * 'hartree'
+ * 'ctseg'
+
+n_iw : int, optional, default=1025
+ number of Matsubara frequencies
+n_tau : int, optional, default=10001
+ number of imaginary time points
+n_l : int, needed if measure_G_l=True or legendre_fit=True
+ number of Legendre coefficients
+n_w : int, optional, default=5001
+ number of real frequency points
+w_range : tuple, optional, default=(-10, 10)
+ w_min and w_max, example: w_range = -10, 10
+eta : float, only used if solver ReFreq
+ broadening of Green's function
+diag_delta : bool, optional, default=False
+ option to remove off-diagonal terms in the hybridization function
+
+
+h5_save_freq : int, optional, default=5
+ how often is the output saved to the h5 archive
+magnetic : bool, optional, default=False
+ are we doing a magnetic calculations? If yes put magnetic to True.
+ Not implemented for CSC calculations
+magmom : list of float seperated by comma, optional default=[]
+ Initialize magnetic moments if magnetic is on. length must be #imps.
+ List composed of energetic shifts written in electronvolts.
+ This will initialize the spin blocks of the sigma with a diagonal shift
+ With -shift for the up block, and +shift for the down block
+ (positive shift favours the up spin component, not compatible with spin-orbit coupling)
+enforce_off_diag : bool, optional, default=False
+ enforce off diagonal elements in block structure finder
+h_field : float, optional, default=0.0
+ magnetic field
+h_field_it : int, optional, default=0
+ number of iterations the magnetic field is kept on
+sigma_mix : float, optional, default=1.0
+ careful: Sigma mixing can break orbital symmetries, use G0 mixing
+ mixing sigma with previous iteration sigma for better convergency. 1.0 means no mixing
+g0_mix : float, optional, default=1.0
+ Mixing the weiss field G0 with previous iteration G0 for better convergency. 1.0 means no mixing.
+ Setting g0_mix to 0.0 with linear mixing can be used for statistic sampling when
+ restarting a calculation
+g0_mix_type : string, optional, default='linear'
+ which type of mixing is used. Possible values are:
+ linear: linear mixing
+ broyden: broyden mixing
+broy_max_it : int, optional, default=1
+ maximum number of iteration to be considered for broyden mixing
+ 1 corresponds to simple linear mixing
+dc : bool, optional, default=True
+ dc correction on yes or no?
+calc_energies : bool, optional, default=False, not compatible with 'ftps' solver
+ calc energies explicitly within the dmft loop
+block_threshold : float, optional, default=1e-05
+ threshold for finding block structures in the input data (off-diag yes or no)
+block_suppress_orbital_symm : bool, optional, default=False
+ should blocks be checked if symmetry-equiv. between orbitals?
+ Does not affect spin symmetries.
+load_sigma : bool, optional, default=False
+ load a old sigma from h5 file
+path_to_sigma : str, needed if load_sigma is true
+ path to h5 file from which the sigma should be loaded
+load_sigma_iter : int, optional, default= last iteration
+ load the sigma from a specific iteration if wanted
+noise_level_initial_sigma : float, optional, default=0.0
+ spread of Gaussian noise applied to the initial Sigma
+occ_conv_crit : float, optional, default= -1
+ stop the calculation if a certain threshold for the imp occ change is reached
+gimp_conv_crit : float, optional, default= -1
+ stop the calculation if sum_w 1/(w^0.6) ||Gimp-Gloc|| is smaller than threshold
+g0_conv_crit : float, optional, default= -1
+ stop the calculation if sum_w 1/(w^0.6) ||G0-G0_prev|| is smaller than threshold
+sigma_conv_crit : float, optional, default= -1
+ stop the calculation if sum_w 1/(w^0.6) ||Sigma-Sigma_prev|| is smaller than threshold
+sampling_iterations : int, optional, default= 0
+ for how many iterations should the solution sampled after the CSC loop is converged
+sampling_h5_save_freq : int, optional, default= 5
+ overwrites h5_save_freq when sampling has started
+calc_mu_method : string, optional, default = 'dichotomy'
+ optimization method used for finding the chemical potential:
+
+ * 'dichotomy': usual method from TRIQS, should always converge but may be slow
+ * 'newton': scipy Newton root finder, much faster but might be unstable
+ * 'brent': scipy hyperbolic Brent root finder preconditioned with dichotomy to find edge, a compromise between speed and stability
+prec_mu : float
+ general precision for determining the chemical potential at any time calc_mu is called
+fixed_mu_value : float, optional, default= 'none'
+ If given, the chemical potential remains fixed in calculations
+mu_update_freq : int, optional, default= 1
+ The chemical potential will be updated every # iteration
+mu_initial_guess : float, optional, default= 'none'
+ The chemical potential of the DFT calculation.
+ If not given, mu will be calculated from the DFT bands
+mu_mix_const : float, optional, default= 1.0
+ Constant term of the mixing of the chemical potential. See mu_mix_per_occupation_offset.
+mu_mix_per_occupation_offset : float, optional, default= 0.0
+ Mu mixing proportional to the occupation offset.
+ Mixing between the dichotomy result and the previous mui,
+
+ mu_next = factor * mu_dichotomy + (1-factor) * mu_previous, with
+ factor = mu_mix_per_occupation_offset * abs(n - n\_target) + mu_mix_const.
+
+ The program ensures that 0 <= factor <= 1.
+ mu_mix_const = 1.0 and mu_mix_per_occupation_offset = 0.0 means no mixing.
+afm_order : bool, optional, default=False
+ copy self energies instead of solving explicitly for afm order
+set_rot : string, optional, default='none'
+ use density_mat_dft to diagonalize occupations = 'den'
+ use hloc_dft to diagonalize occupations = 'hloc'
+measure_chi_SzSz : bool, optional, default=False
+ measure the dynamic spin suszeptibility chi(sz,sz(tau))
+ triqs.github.io/cthyb/unstable/guide/dynamic_susceptibility_notebook.html
+measure_chi_insertions : int, optional, default=100
+ number of insertation for measurement of chi
+mu_gap_gb2_threshold : float, optional, default=none
+ Threshold of the absolute of the lattice GF at tau=beta/2 for use
+ of MaxEnt's lattice spectral function to put the chemical potential
+ into the middle of the gap. Does not work if system completely full
+ or empty, mu mixing is not applied to it. Recommended value 0.01.
+mu_gap_occ_deviation : float, optional, default=none
+ Only used if mu_gap_gb2_threshold != none. Sets additional criterion
+ for finding the middle of the gap through occupation deviation to
+ avoid getting stuck in an insulating state with wrong occupation.
+
+[ solver ]
+------------
+store_solver : bool, optional default= False
+ store the whole solver object under DMFT_input in h5 archive
+
+cthyb parameters
+================
+length_cycle : int
+ length of each cycle; number of sweeps before measurement is taken
+n_warmup_cycles : int
+ number of warmup cycles before real measurement sets in
+n_cycles_tot : int
+ total number of sweeps
+measure_G_l : bool
+ measure Legendre Greens function
+measure_G_tau : bool,optional, default=True
+ should the solver measure G(tau)?
+measure_G_iw : bool,optional, default=False
+ should the solver measure G(iw)?
+measure_density_matrix : bool, optional, default=False
+ measures the impurity density matrix and sets also
+ use_norm_as_weight to true
+measure_pert_order : bool, optional, default=False
+ measure perturbation order histograms: triqs.github.io/cthyb/latest/guide/perturbation_order_notebook.html
+
+ The result is stored in the h5 archive under 'DMFT_results' at every iteration
+ in the subgroups 'pert_order_imp_X' and 'pert_order_total_imp_X'
+max_time : int, optional, default=-1
+ maximum amount the solver is allowed to spend in each iteration
+imag_threshold : float, optional, default= 10e-15
+ threshold for imag part of G0_tau. be warned if symmetries are off in projection scheme imag parts can occur in G0_tau
+off_diag_threshold : float, optional
+ threshold for off-diag elements in Hloc0
+delta_interface : bool, optional, default=False
+ use new delta interface in cthyb instead of input G0
+move_double : bool, optional, default=True
+ double moves in solver
+perform_tail_fit : bool, optional, default=False
+ tail fitting if legendre is off?
+fit_max_moment : int, optional
+ max moment to be fitted
+fit_min_n : int, optional
+ number of start matsubara frequency to start with
+fit_max_n : int, optional
+ number of highest matsubara frequency to fit
+fit_min_w : float, optional
+ start matsubara frequency to start with
+fit_max_w : float, optional
+ highest matsubara frequency to fit
+random_seed : str, optional default by triqs
+ if specified the int will be used for random seeds! Careful, this will give the same random
+ numbers on all mpi ranks
+ You can also pass a string that will convert the keywords it or rank on runtime, e.g.
+ 34788 * it + 928374 * rank will convert each iteration the variables it and rank for the random
+ seed
+legendre_fit : bool, optional default= False
+ filter noise of G(tau) with G_l, cutoff is taken from n_l
+loc_n_min : int, optional
+ Restrict local Hilbert space to states with at least this number of particles
+loc_n_max : int, optional
+ Restrict local Hilbert space to states with at most this number of particles
+
+ftps parameters
+===============
+n_bath : int
+ number of bath sites
+bath_fit : bool, default=False
+ DiscretizeBath vs BathFitter
+refine_factor : int, optional, default=1
+ rerun ftps cycle with increased accuracy
+ph_symm : bool, optional, default=False
+ particle-hole symmetric problem
+calc_me : bool, optional, default=True
+ calculate only symmetry-inequivalent spins/orbitals, symmetrized afterwards
+enforce_gap : list of floats, optional, default='none'
+ enforce gap in DiscretizeBath between interval
+ignore_weight : float, optional, default=0.0
+ ignore weight of peaks for bath fitter
+dt : float
+ time step
+state_storage : string, default= './'
+ location of large MPS states
+path_to_gs : string, default= 'none'
+ location of GS if already present. Use 'postprocess' to skip solver and go directly to post-processing
+ of previously terminated time-evolved state
+sweeps : int, optional, default= 10
+ Number of DMRG sweeps
+maxmI : int, optional, default= 100
+ maximal imp-imp bond dimensions
+maxmIB : int, optional, default= 100
+ maximal imp-bath bond dimensions
+maxmB : int, optional, default= 100
+ maximal bath-bath bond dimensions
+tw : float, default 1E-9
+ truncated weight for every link
+dmrg_maxmI : int, optional, default= 100
+ maximal imp-imp bond dimensions
+dmrg_maxmIB : int, optional, default= 100
+ maximal imp-bath bond dimensions
+dmrg_maxmB : int, optional, default= 100
+ maximal bath-bath bond dimensions
+dmrg_tw : float, default 1E-9
+ truncated weight for every link
+
+ctseg parameters
+================
+measure_hist : bool, optional, default=False
+ measure perturbation_order histograms
+improved_estimator : bool, optional, default=False
+ measure improved estimators
+ Sigma_iw will automatically be calculated via
+ http://dx.doi.org/10.1103/PhysRevB.85.205106
+
+hartree parameters
+================
+with_fock : bool, optional, default=False
+ include Fock exchange terms in the self-energy
+force_real : bool, optional, default=True
+ force the self energy from Hartree fock to be real
+one_shot : bool, optional, default=True
+ Perform a one-shot or self-consitent root finding in each DMFT step of the Hartree solver.
+method : bool, optional, default=True
+ method for root finder. Only used if one_shot=False, see scipy.optimize.root for options.
+tol : float, optional, default=1e-5
+ tolerance for root finder if one_shot=False.
+
+[ dft ]
+---------
+dft_code : string
+ Choose the DFT code interface, for now Quantum Espresso and Vasp are available.
+
+ Possible values:
+
+ * 'vasp'
+ * 'qe'
+n_cores : int
+ number of cores for the DFT code (VASP)
+n_iter : int, optional, default= 6
+ only needed for VASP. Number of DFT iterations to feed the DMFT
+ charge density into DFT, which generally takes multiple Davidson steps.
+ For every DFT iterations, the charge-density correction is recalculated
+ using newly generated projectors and hoppings from the previous DFT run
+n_iter_first : int, optional, default= dft/n_iter
+ number of DFT iterations in the first charge correction because this
+ first charge correction usually changes the DFT wave functions the most.
+dft_exec : string, default= 'vasp_std'
+ command for the DFT executable
+store_eigenvals : bool, optional, default= False
+ stores the dft eigenvals from LOCPROJ (projector_type=plo) or
+ wannier90.eig (projector_type=w90) file in h5 archive
+mpi_env : string, default= 'local'
+ selection for mpi env for DFT / VASP in default this will only call VASP as mpirun -np n_cores_dft dft_exec
+projector_type : string, optional, default= 'w90'
+ plo: uses VASP's PLO formalism, requires LOCPROJ in the INCAR
+ w90: uses Wannier90 (for VASP and QuantumEspresso)
+w90_exec : string, default='wannier90.x'
+ the command to start a single-core wannier run
+w90_tolerance : float, default=1e-6
+ threshold for mapping of shells and checks of the Hamiltonian
+
+[ advanced ]
+--------------
+dc_factor : float, optional, default= 'none' (corresponds to 1)
+ If given, scales the dc energy by multiplying with this factor, usually < 1
+dc_fixed_value : float, optional, default= 'none'
+ If given, it sets the DC (energy/imp) to this fixed value. Overwrites EVERY other DC configuration parameter if DC is turned on
+dc_fixed_occ : list of float, optional, default= 'none'
+ If given, the occupation for the DC for each impurity is set to the provided value.
+ Still uses the same kind of DC!
+dc_U : float or comma seperated list of floats, optional, default= general_params['U']
+ U values for DC determination if only one value is given, the same U is assumed for all impurities
+dc_J : float or comma seperated list of floats, optional, default= general_params['J']
+ J values for DC determination if only one value is given, the same J is assumed for all impurities
+map_solver_struct : list of dict, optional, default=no additional mapping
+ Additional manual mapping of the solver block structure, applied
+ after the block structure finder for each impurity.
+ Give exactly one dict per ineq impurity.
+ see also triqs.github.io/dft_tools/latest/_python_api/triqs_dft_tools.block_structure.BlockStructure.map_gf_struct_solver.html
+mapped_solver_struct_degeneracies : list, optional, default=none
+ Degeneracies applied when using map_solver_struct, for each impurity.
+ If not given and map_solver_struct is used, no symmetrization will happen.
+pick_solver_struct : list of dict, optional, default=no additional picking
+ input a solver dictionary for each ineq impurity to reduce dimensionality of
+ solver block structure. Similar to to map_solver_struct, but with simpler syntax.
+ Not listed blocks / orbitals will be not treated in impurity solver.
+ Keeps degenerate shells.
+
+
+---XXX---end
+
+"""
+
+from configparser import ConfigParser
+import triqs.utility.mpi as mpi
+import numpy as np
+
+# Workaround to get the default configparser boolean converter
+BOOL_PARSER = lambda b: ConfigParser()._convert_to_boolean(b)
+
+# TODO: it might be nicer to not have optional parameters at all and instead use
+# explicit default values
+
+# Dictionary for the parameters. Contains the four sections general, dft, solver
+# and advanced. Inside, all parameters are listed with their properties:
+# - converter: converter applied on the string value of the parameter
+# - valid for: a criterion for validity. If not fulfilled, the program crashes.
+# Always of form lambda x, params: ..., with x being the current parameter
+# - used: determines if parameter is used (and if not given, set to default value)
+# or unused and ignored. If 'used' and no default given, the program crashes.
+# If 'used' and default=None, this is an optional parameter
+# - default: default value for parameter. Can be a function of params but can only
+# use values that have NO default value. If it is None but 'used'
+# is True, the parameter becomes an optional parameter
+PROPERTIES_PARAMS = {'general': {'seedname': {'used': True},
+
+ 'h_int_type': {'valid for': lambda x, _: all(hint in ('density_density',
+ 'kanamori',
+ 'full_slater',
+ 'crpa',
+ 'crpa_density_density',
+ 'dynamic',
+ 'ntot') for hint in x),
+ 'converter': lambda s: list(map(str, s.replace(" ", "").split(','))),
+ 'used': True},
+
+ 'U': {'converter': lambda s: list(map(float, s.split(','))), 'used': True},
+
+ 'U_prime': {'converter': lambda s: list(map(float, s.split(','))),
+ 'default': ['U-2J'],
+ 'valid for': lambda x, params: all(r == 'U-2J' or hint in ('kanamori')
+ for r, hint in zip(x, params['general']['h_int_type'])),
+ 'used': True},
+
+ 'J': {'converter': lambda s: list(map(float, s.split(','))), 'used': True},
+
+ 'ratio_F4_F2': {'converter': lambda s: list(map(float, s.split(','))),
+ 'default': ['none'],
+ 'valid for': lambda x, params: all(r == 'none' or hint in ('density_density','full_slater')
+ for r, hint in zip(x, params['general']['h_int_type'])),
+ 'used': True},
+
+ 'beta': {'converter': float, 'valid for': lambda x, _: x > 0,
+ 'used': lambda params: params['general']['solver_type'] in ['cthyb', 'ctint', 'inchworm', 'hubbardI','ctseg','hartree']},
+
+ 'n_iter_dmft': {'converter': int, 'valid for': lambda x, _: x >= 0, 'used': True},
+
+ 'dc': {'converter': BOOL_PARSER, 'used': True, 'default': True},
+
+ 'dc_type': {'converter': int, 'valid for': lambda x, _: x in (0, 1, 2, 3, 4),
+ 'used': lambda params: params['general']['dc']},
+
+ 'prec_mu': {'converter': float, 'valid for': lambda x, _: x > 0, 'used': True},
+
+ 'dc_dmft': {'converter': BOOL_PARSER,
+ 'used': lambda params: params['general']['dc']},
+
+ 'cpa_zeta': {'converter': lambda s: list(map(float, s.split(','))),
+ 'used': lambda params: params['general']['dc'] and params['general']['dc_type'] == 4},
+
+ 'cpa_x': {'converter': lambda s: list(map(float, s.split(','))),
+ 'used': lambda params: params['general']['dc'] and params['general']['dc_type'] == 4},
+
+ 'solver_type': {'valid for': lambda x, _: x in ['cthyb', 'ctint', 'ftps', 'hubbardI','ctseg', 'hartree'],
+ 'used': True},
+
+
+ 'n_l': {'converter': int, 'valid for': lambda x, _: x > 0,
+ 'used': lambda params: params['general']['solver_type'] in ['cthyb', 'inchworm', 'hubbardI', 'ctseg']
+ and (params['solver']['measure_G_l'] or params['solver']['legendre_fit'])},
+
+ 'n_iw': {'converter': int, 'valid for': lambda x, _: x > 0,
+ 'used': lambda params: params['general']['solver_type'] in ['cthyb', 'ctint', 'inchworm', 'hubbardI','ctseg','hartree'], 'default': 1025},
+
+ 'n_tau': {'converter': int, 'valid for': lambda x, _: x > 0,
+ 'used': lambda params: params['general']['solver_type'] in ['cthyb', 'ctint', 'inchworm', 'hubbardI','ctseg','hartree'], 'default': 10001},
+
+ 'n_w': {'converter': int, 'valid for': lambda x, _: x > 0,
+ 'used': lambda params: params['general']['solver_type'] in ['ftps', 'hubbardI', 'hartree'], 'default': 5001},
+
+ 'w_range': {'converter': lambda s: tuple(map(float, s.split(','))),
+ 'valid for': lambda x, _: x[0] < x[1],
+ 'used': lambda params: params['general']['solver_type'] in ['ftps', 'hubbardI', 'hartree'], 'default': (-10, 10)},
+
+ 'eta': {'converter': float, 'valid for': lambda x, _: x >= 0,
+ 'used': lambda params: params['general']['solver_type'] in ['ftps', 'hubbardI', 'hartree']},
+
+ 'diag_delta': {'converter': BOOL_PARSER, 'used': True, 'default': False},
+
+ 'csc': {'converter': BOOL_PARSER,
+ 'used': True, 'default': False},
+
+ 'n_iter_dmft_first': {'converter': int, 'valid for': lambda x, _: x > 0,
+ 'used': lambda params: params['general']['csc'], 'default': 10},
+
+ 'n_iter_dmft_per': {'converter': int, 'valid for': lambda x, _: x > 0,
+ 'used': lambda params: params['general']['csc'], 'default': 2},
+
+ 'plo_cfg': {'used': lambda params: (params['general']['csc']
+ and params['dft']['projector_type'] == 'plo'),
+ 'default': 'plo.cfg'},
+
+ 'jobname': {'used': lambda params: not params['general']['csc'], 'default': lambda params: 'dmft_dir'},
+
+ 'h5_save_freq': {'converter': int, 'valid for': lambda x, _: x > 0,
+ 'used': True, 'default': 5},
+
+ 'magnetic': {'converter': BOOL_PARSER,
+ 'used': True, 'default': False},
+
+ 'magmom': {'converter': lambda s: list(map(float, s.split(','))),
+ 'used': lambda params: params['general']['magnetic'],
+ 'default': []},
+
+ 'h_field': {'converter': float, 'used': True, 'default': 0.0},
+
+ 'h_field_it': {'converter': int, 'used': True, 'default': 0},
+
+ 'afm_order': {'converter': BOOL_PARSER,
+ 'used': lambda params: params['general']['magnetic'],
+ 'default': False},
+
+ 'sigma_mix': {'converter': float,
+ 'valid for': lambda x, params: x >= 0 and (np.isclose(params['general']['g0_mix'], 1)
+ or np.isclose(x, 1)),
+ 'used': True, 'default': 1.0},
+
+ 'g0_mix': {'converter': float, 'valid for': lambda x, _: x >= 0,
+ 'used': True, 'default': 1.0},
+
+ 'g0_mix_type': {'valid for': lambda x, _: x in ('linear', 'broyden'),
+ 'used': True, 'default': 'linear'},
+
+ 'broy_max_it': {'converter': int, 'valid for': lambda x, _: x >= 1 or x==-1 ,
+ 'used': lambda params: params['general']['g0_mix_type'] == 'broyden', 'default': -1},
+
+ 'calc_energies': {'converter': BOOL_PARSER, 'used': True, 'default': False},
+
+ 'block_threshold': {'converter': float, 'valid for': lambda x, _: x > 0,
+ 'used': True, 'default': 1e-5},
+
+ 'block_suppress_orbital_symm': {'converter': BOOL_PARSER,
+ 'used': lambda params: not params['general']['enforce_off_diag'], 'default': False},
+
+ 'enforce_off_diag': {'converter': BOOL_PARSER, 'used': True, 'default': False},
+
+ 'load_sigma': {'converter': BOOL_PARSER, 'used': True, 'default': False},
+
+ 'path_to_sigma': {'used': lambda params: params['general']['load_sigma']},
+
+ 'load_sigma_iter': {'converter': int,
+ 'used': lambda params: params['general']['load_sigma'], 'default': -1},
+
+ 'noise_level_initial_sigma': {'converter': float,
+ 'valid for': lambda x, _: x > 0 or np.isclose(x, 0),
+ 'used': True, 'default': 0.},
+
+ # TODO: change default to 'none'
+ 'occ_conv_crit': {'converter': float, 'used': True, 'default': -1},
+ 'gimp_conv_crit': {'converter': float, 'used': True, 'default': -1},
+ 'g0_conv_crit': {'converter': float, 'used': True, 'default': -1},
+ 'sigma_conv_crit': {'converter': float, 'used': True, 'default': -1},
+
+ 'sampling_iterations': {'converter': int, 'valid for': lambda x, _: x >= 0,
+ 'used': lambda params: params['general']['occ_conv_crit'] > 0 or
+ params['general']['gimp_conv_crit'] > 0 or
+ params['general']['g0_conv_crit'] > 0,
+ 'default': 0},
+
+ 'sampling_h5_save_freq': {'converter': int, 'valid for': lambda x, _: x > 0,
+ 'used': lambda params: (params['general']['occ_conv_crit'] > 0
+ and params['general']['sampling_iterations'] > 0),
+ 'default': 5},
+
+ 'fixed_mu_value': {'converter': float, 'used': True, 'default': 'none'},
+
+ 'calc_mu_method': {'valid for': lambda x, _: x in ['dichotomy', 'newton', 'brent'],
+ 'used': True,
+ 'default': 'dichotomy',
+ },
+
+ 'mu_update_freq': {'converter': int, 'valid for': lambda x, _: x > 0,
+ 'used': lambda params: params['general']['fixed_mu_value'] == 'none',
+ 'default': 1},
+
+ 'mu_initial_guess': {'converter': float, 'used': True, 'default': 'none'},
+
+ 'mu_mix_const': {'converter': float,
+ 'valid for': lambda x, _: x > 0 or np.isclose(x, 0),
+ 'used': lambda params: params['general']['fixed_mu_value'] == 'none',
+ 'default': 1.},
+
+ 'mu_mix_per_occupation_offset': {'converter': float,
+ 'valid for': lambda x, _: x > 0 or np.isclose(x, 0),
+ 'used': lambda params: params['general']['fixed_mu_value'] == 'none',
+ 'default': 0.},
+
+ 'set_rot': {'valid for': lambda x, _: x in ('none', 'den', 'hloc'),
+ 'used': True, 'default': 'none'},
+
+ 'measure_chi': {'valid for': lambda x, _: x in ('SzSz', 'NN', 'none'), 'used': True, 'default': 'none'},
+
+ 'measure_chi_insertions': {'converter': int, 'used': True, 'default': 100},
+
+ # TODO: used for which solvers? Generalize to real freq. solvers without maxent?
+ 'mu_gap_gb2_threshold': {'converter': float,
+ 'valid for': lambda x, _: x == 'none' or x > 0 or np.isclose(x, 0),
+ 'used': lambda params: params['general']['solver_type'] in ['cthyb', 'ctint','ctseg'],
+ 'default': 'none'},
+
+ 'mu_gap_occ_deviation': {'converter': float,
+ 'valid for': lambda x, _: x == 'none' or x > 0 or np.isclose(x, 0),
+ 'used': lambda params: (params['general']['solver_type'] in ['cthyb', 'ctint','ctseg']
+ and params['general']['mu_gap_gb2_threshold'] != 'none'),
+ 'default': 'none'},
+
+ 'h_int_basis' : {'valid for': lambda x, _: x in ('triqs', 'wien2k', 'wannier90', 'qe', 'vasp'),
+ 'used': True, 'default' : 'triqs'}
+
+ },
+ 'dft': {'dft_code': {'used': lambda params: params['general']['csc'],
+ 'valid for': lambda x, _: x in ('vasp', 'qe')},
+
+ 'n_cores': {'converter': int, 'valid for': lambda x, _: x > 0,
+ 'used': lambda params: params['general']['csc']},
+
+ 'n_iter': {'converter': int, 'valid for': lambda x, _: x > 0,
+ 'used': lambda params: params['general']['csc'] and params['dft']['dft_code'] == 'vasp',
+ 'default': 4},
+
+ 'n_iter_first': {'converter': int, 'valid for': lambda x, _: x > 0,
+ 'used': lambda params: params['general']['csc'] and params['dft']['dft_code'] == 'vasp',
+ 'default': lambda params: params['dft']['n_iter']},
+
+ 'dft_exec': {'used': lambda params: params['general']['csc'], 'default': 'vasp_std'},
+
+ 'store_eigenvals': {'converter': BOOL_PARSER,
+ 'used': lambda params: params['general']['csc'],
+ 'default': False},
+
+ 'mpi_env': {'valid for': lambda x, _: x in ('default', 'openmpi', 'openmpi-intra', 'mpich'),
+ 'used': lambda params: params['general']['csc'], 'default': 'default'},
+
+ 'projector_type': {'valid for': lambda x, params: x == 'w90' or x == 'plo' and params['dft']['dft_code'] == 'vasp',
+ 'used': lambda params: params['general']['csc'], 'default': 'w90'},
+
+ 'w90_exec': {'used': lambda params: (params['general']['csc']
+ and params['dft']['dft_code'] == 'vasp' and params['dft']['projector_type'] == 'w90'),
+ 'default': 'wannier90.x'},
+
+ 'w90_tolerance': {'converter': lambda s: float(s),
+ 'used': lambda params: params['general']['csc'] and params['dft']['projector_type'] == 'w90',
+ 'default': 1e-6},
+ },
+ 'solver': {
+ #
+ 'store_solver': {'converter': BOOL_PARSER, 'used': True, 'default': False},
+ #
+ # cthyb parameters
+ #
+ 'length_cycle': {'converter': int, 'valid for': lambda x, _: x > 0,
+ 'used': lambda params: params['general']['solver_type'] in ['cthyb', 'ctint', 'ctseg']},
+
+ 'n_warmup_cycles': {'converter': lambda s: int(float(s)),
+ 'valid for': lambda x, _: x > 0,
+ 'used': lambda params: params['general']['solver_type'] in ['cthyb', 'ctint', 'ctseg']},
+
+ 'n_cycles_tot': {'converter': lambda s: int(float(s)),
+ 'valid for': lambda x, _: x >= 0,
+ 'used': lambda params: params['general']['solver_type'] in ['cthyb', 'ctint', 'ctseg']},
+
+ 'max_time': {'converter': int, 'valid for': lambda x, _: x >= 0,
+ 'default': None,
+ 'used': lambda params: params['general']['solver_type'] in ['cthyb', 'ctint', 'ctseg']},
+
+ 'imag_threshold': {'converter': float, 'default': None,
+ 'used': lambda params: params['general']['solver_type'] in ['cthyb']},
+
+ 'off_diag_threshold': {'converter': float, 'default': 0.0,
+ 'used': lambda params: params['general']['solver_type'] in ['cthyb']},
+
+ 'delta_interface': {'converter': BOOL_PARSER, 'default': False,
+ 'used': lambda params: params['general']['solver_type'] in ['cthyb']},
+
+ 'measure_G_tau': {'converter': BOOL_PARSER, 'default': True,
+ 'used': lambda params: params['general']['solver_type'] in ['hubbardI', 'ctseg']},
+
+ 'measure_G_iw': {'converter': BOOL_PARSER, 'default': False,
+ 'used': lambda params: params['general']['solver_type'] in ['ctseg']},
+
+ 'measure_G_l': {'converter': BOOL_PARSER, 'default': False,
+ 'used': lambda params: params['general']['solver_type'] in ['cthyb', 'hubbardI', 'ctseg']},
+
+ 'measure_density_matrix': {'converter': BOOL_PARSER, 'default': False,
+ 'used': lambda params: params['general']['solver_type'] in ['cthyb', 'hubbardI']},
+
+ 'move_double': {'converter': BOOL_PARSER, 'default': True,
+ 'used': lambda params: params['general']['solver_type'] in ['cthyb', 'ctint']},
+
+ 'measure_pert_order': {'converter': BOOL_PARSER, 'default': False,
+ 'used': lambda params: params['general']['solver_type'] in ['cthyb', 'ctint', 'ctseg']},
+
+ 'move_shift': {'converter': BOOL_PARSER, 'default': False,
+ 'used': lambda params: params['general']['solver_type'] in ['cthyb']},
+
+ 'random_seed': {'converter': str, 'default': None,
+ 'used': lambda params: params['general']['solver_type'] in ['cthyb', 'ctint', 'ctseg']},
+
+ 'perform_tail_fit': {'converter': BOOL_PARSER,
+ 'used': lambda params: params['general']['solver_type'] in ['cthyb']
+ and not params['solver']['measure_G_l'],
+ 'default': False},
+
+ 'fit_max_moment': {'converter': int, 'valid for': lambda x, _: x >= 0,
+ 'used': lambda params: 'perform_tail_fit' in params['solver']
+ and params['solver']['perform_tail_fit']
+ and params['general']['solver_type'] in ['cthyb'],
+ 'default': None},
+
+ 'fit_min_n': {'converter': int, 'valid for': lambda x, _: x >= 0,
+ 'used': lambda params: 'perform_tail_fit' in params['solver']
+ and params['solver']['perform_tail_fit']
+ and params['general']['solver_type'] in ['cthyb'],
+ 'default': None},
+
+ 'fit_max_n': {'converter': int, 'valid for': lambda x, params: x >= params['solver']['fit_min_n'],
+ 'used': lambda params: 'perform_tail_fit' in params['solver']
+ and params['solver']['perform_tail_fit']
+ and params['general']['solver_type'] in ['cthyb'],
+ 'default': None},
+
+ 'fit_min_w': {'converter': float, 'valid for': lambda x, _: x >= 0,
+ 'used': lambda params: 'perform_tail_fit' in params['solver']
+ and params['solver']['perform_tail_fit']
+ and params['general']['solver_type'] in ['cthyb'],
+ 'default': None},
+
+ 'fit_max_w': {'converter': float, 'valid for': lambda x, params: x >= params['solver']['fit_min_w'],
+ 'used': lambda params: 'perform_tail_fit' in params['solver']
+ and params['solver']['perform_tail_fit']
+ and params['general']['solver_type'] in ['cthyb'],
+ 'default': None},
+
+ 'legendre_fit': {'converter': BOOL_PARSER,
+ 'used': lambda params: params['general']['solver_type'] in ['cthyb','ctseg'],
+ 'default': False},
+
+ 'loc_n_min': {'converter': int, 'valid for': lambda x, _: x >= 0,
+ 'used': lambda params: params['general']['solver_type'] in ['cthyb'],
+ 'default': None},
+
+ 'loc_n_max': {'converter': int, 'valid for': lambda x, _: x >= 0,
+ 'used': lambda params: params['general']['solver_type'] in ['cthyb'],
+ 'default': None},
+
+
+ #
+ # extra ctseg params
+ #
+ 'improved_estimator': {'converter': BOOL_PARSER,
+ 'used': lambda params: params['general']['solver_type'] in ['ctseg'],
+ 'default': False},
+
+ #
+ # extra hartree params
+ #
+ 'with_fock': {'converter': BOOL_PARSER,
+ 'used': lambda params: params['general']['solver_type'] in ['hartree'],
+ 'default': False},
+ 'one_shot': {'converter': BOOL_PARSER,
+ 'used': lambda params: params['general']['solver_type'] in ['hartree'],
+ 'default': False},
+ 'force_real': {'converter': BOOL_PARSER,
+ 'used': lambda params: params['general']['solver_type'] in ['hartree'],
+ 'default': True},
+ 'method': {'valid for': lambda x, _: x in ['krylov', 'broyden1', 'broyden2', 'hybr', 'linearmixing'],
+ 'used': lambda params: params['general']['solver_type'] in ['hartree'],
+ 'default': 'krylov'},
+ 'tol': {'converter': float, 'valid for': lambda x, _: x >= 0,
+ 'used': lambda params: params['general']['solver_type'] in ['hartree'],
+ 'default': 1e-5},
+
+ #
+ # ftps parameters
+ #
+ 'n_bath': {'converter': int, 'valid for': lambda x, _: x >= 0,
+ 'used': lambda params: params['general']['solver_type'] in ['ftps'],
+ 'default': 0},
+ 'bath_fit': {'converter': BOOL_PARSER,
+ 'used': lambda params: params['general']['solver_type'] in ['ftps']},
+ 'refine_factor': {'converter': int, 'valid for': lambda x, _: x >= 0,
+ 'used': lambda params: params['general']['solver_type'] in ['ftps'],
+ 'default': 1},
+ 'ph_symm': {'converter': BOOL_PARSER, 'default': False,
+ 'used': lambda params: params['general']['solver_type'] in ['ftps']},
+ 'calc_me': {'converter': BOOL_PARSER, 'default': True,
+ 'used': lambda params: params['general']['solver_type'] in ['ftps']},
+ 'enforce_gap': {'converter': lambda s: [float(eval(x)) for x in s.split(',')],
+ 'used': lambda params: params['general']['solver_type'] in ['ftps'],
+ 'default': 'none'},
+ 'ignore_weight': {'converter': float, 'valid for': lambda x, _: x >= 0,
+ 'used': lambda params: params['general']['solver_type'] in ['ftps'],
+ 'default': 0.0},
+ 'dt': {'converter': float, 'valid for': lambda x, _: x >= 0,
+ 'used': lambda params: params['general']['solver_type'] in ['ftps']},
+ 'state_storage': {'used': lambda params: params['general']['solver_type'] in ['ftps'],
+ 'default': './'},
+ 'path_to_gs': {'used': lambda params: params['general']['solver_type'] in ['ftps'],
+ 'default': 'none'},
+ 'sweeps': {'converter': int, 'valid for': lambda x, _: x >= 0,
+ 'used': lambda params: params['general']['solver_type'] in ['ftps'],
+ 'default': 10},
+ 'maxm': {'converter': int, 'valid for': lambda x, _: x > 0, 'default': 100,
+ 'used': lambda params: params['general']['solver_type'] in ['ftps']},
+ 'maxmI': {'converter': int, 'valid for': lambda x, _: x > 0, 'default': 100,
+ 'used': lambda params: params['general']['solver_type'] in ['ftps']},
+ 'maxmIB': {'converter': int, 'valid for': lambda x, _: x > 0, 'default': 100,
+ 'used': lambda params: params['general']['solver_type'] in ['ftps']},
+ 'maxmB': {'converter': int, 'valid for': lambda x, _: x > 0, 'default': 100,
+ 'used': lambda params: params['general']['solver_type'] in ['ftps']},
+ 'tw': {'converter': float, 'valid for': lambda x, _: x > 0, 'default': 1e-9,
+ 'used': lambda params: params['general']['solver_type'] in ['ftps']},
+ 'dmrg_maxm': {'converter': int, 'valid for': lambda x, _: x > 0, 'default': 100,
+ 'used': lambda params: params['general']['solver_type'] in ['ftps']},
+ 'dmrg_maxmI': {'converter': int, 'valid for': lambda x, _: x > 0, 'default': 100,
+ 'used': lambda params: params['general']['solver_type'] in ['ftps']},
+ 'dmrg_maxmIB': {'converter': int, 'valid for': lambda x, _: x > 0, 'default': 100,
+ 'used': lambda params: params['general']['solver_type'] in ['ftps']},
+ 'dmrg_maxmB': {'converter': int, 'valid for': lambda x, _: x > 0, 'default': 100,
+ 'used': lambda params: params['general']['solver_type'] in ['ftps']},
+ 'dmrg_tw': {'converter': float, 'valid for': lambda x, _: x > 0, 'default': 1e-9,
+ 'used': lambda params: params['general']['solver_type'] in ['ftps']},
+ },
+ 'advanced': {'dc_factor': {'converter': float, 'used': True, 'default': 'none'},
+
+ 'dc_fixed_value': {'converter': float, 'used': True, 'default': 'none'},
+
+ 'dc_fixed_occ': {'converter': lambda s: list(map(float, s.split(','))),
+ 'used': True, 'default': 'none'},
+
+ 'dc_nominal': {'converter': BOOL_PARSER, 'used': True, 'default': False},
+
+ 'dc_U': {'converter': lambda s: list(map(float, s.split(','))),
+ 'used': True, 'default': lambda params: params['general']['U']},
+
+ 'dc_J': {'converter': lambda s: list(map(float, s.split(','))),
+ 'used': True, 'default': lambda params: params['general']['J']},
+
+ 'map_solver_struct': {'converter': eval,
+ 'valid for': lambda x, _: x =='none' or isinstance(x, dict) or isinstance(x, list),
+ 'used': True, 'default': 'none'},
+
+ 'mapped_solver_struct_degeneracies': {'converter': eval,
+ 'valid for': lambda x, _: x=='none' or isinstance(x, list),
+ 'used': lambda params: params['advanced']['map_solver_struct'] != 'none',
+ 'default': 'none'},
+ 'pick_solver_struct': {'converter': eval,
+ 'valid for': lambda x, _: x =='none' or isinstance(x, dict) or isinstance(x, list),
+ 'used': True, 'default': 'none'},
+ }
+ }
+
+
+# -------------------------- config section cleanup --------------------------
+def _config_find_default_section_entries(config):
+ """
+ Returns all items in the default section.
+
+ Parameters
+ ----------
+ config : ConfigParser
+ A configparser instance that has read the config file already.
+
+ Returns
+ -------
+ list
+ All entries in the default section.
+ """
+ return list(config['DEFAULT'].keys())
+
+def _config_add_empty_sections(config):
+ """
+ Adds empty sections if no parameters in the whole section were given.
+
+ Parameters
+ ----------
+ config : ConfigParser
+ A configparser instance that has read the config file already.
+
+ Returns
+ -------
+ config : ConfigParser
+ The config parser with all required sections.
+ """
+ for section_name in PROPERTIES_PARAMS:
+ if section_name not in config:
+ config.add_section(section_name)
+
+ return config
+
+def _config_remove_unused_sections(config):
+ """
+ Removes sections that are not supported by this program.
+
+ Parameters
+ ----------
+ config : ConfigParser
+ A configparser instance that has read the config file already.
+
+ Returns
+ -------
+ config : ConfigParser
+ The config parser without unnecessary sections.
+ unused_sections : list
+ All sections that are not supported.
+ """
+ unused_sections = []
+ for section_name in list(config.keys()):
+ if section_name != 'DEFAULT' and section_name not in PROPERTIES_PARAMS.keys():
+ unused_sections.append(section_name)
+ config.remove_section(section_name)
+
+ return config, unused_sections
+
+# -------------------------- parameter reading --------------------------
+def _convert_params(config):
+ """
+ Applies the converter given in the PROPERTIES_PARAMS to the config. If no
+ converter is given, a default string conversion is used.
+
+ Parameters
+ ----------
+ config : ConfigParser
+ A configparser instance that has passed through the above clean-up
+ methods.
+
+ Returns
+ -------
+ parameters : dict
+ Contains dicts for each section. These dicts contain all parameter
+ names and their respective value that are in the configparser and in
+ the PROPERTIES_PARAMS.
+ """
+ parameters = {name: {} for name in PROPERTIES_PARAMS}
+
+ for section_name, section_params in parameters.items():
+ for param_name, param_props in PROPERTIES_PARAMS[section_name].items():
+ if param_name not in config[section_name]:
+ continue
+
+ # Uses converter for parameters
+ if 'converter' in param_props:
+ section_params[param_name] = param_props['converter'](str(config[section_name][param_name]))
+ else:
+ section_params[param_name] = str(config[section_name][param_name])
+
+ return parameters
+
+
+def _find_nonexistent_params(config):
+ """
+ Returns all parameters that are in the config but not in the
+ PROPERTIES_PARAMS and are therefore not recognized by the program.
+
+ Parameters
+ ----------
+ config : ConfigParser
+ A configparser instance that has passed through the above clean-up
+ methods.
+
+ Returns
+ -------
+ nonexistent_params : dict
+ Contains a list for each section, which contains all unused parameter
+ names.
+ """
+ nonexistent_params = {section_name: [] for section_name in PROPERTIES_PARAMS}
+
+ for section_name, section_params in PROPERTIES_PARAMS.items():
+ for param_name in config[section_name]:
+ if param_name not in (key.lower() for key in section_params):
+ nonexistent_params[section_name].append(param_name)
+
+ return nonexistent_params
+
+
+def _apply_default_values(parameters):
+ """
+ Applies default values to all parameters that were not given in the config.
+
+ Parameters
+ ----------
+ parameters : dict
+ Contains dicts for each section, which contain the parameter names and
+ their values as read from the config file.
+
+ Returns
+ -------
+ parameters : dict
+ The parameters dict including the default values.
+ default_values_used : dict
+ Contains a list for each section, which contains all parameters that
+ were set to their default values. Used to find out later which
+ unnecessary parameters were actually given in the config file.
+ """
+ default_values_used = {section_name: [] for section_name in PROPERTIES_PARAMS}
+
+ for section_name, section_params in PROPERTIES_PARAMS.items():
+ for param_name, param_props in section_params.items():
+ if 'default' not in param_props:
+ continue
+
+ if param_name in parameters[section_name]:
+ continue
+
+ default_values_used[section_name].append(param_name)
+ if callable(param_props['default']):
+ parameters[section_name][param_name] = param_props['default'](parameters)
+ else:
+ parameters[section_name][param_name] = param_props['default']
+
+ return parameters, default_values_used
+
+
+def _check_if_params_used(parameters, default_values_used):
+ """
+ Checks if the parameters in the config file are used or unnecessary.
+
+ Parameters
+ ----------
+ parameters : dict
+ Contains dicts for each section, which contain the parameter names and
+ their values as read from the config file or otherwise set to default.
+ default_values_used : dict
+ Contains a list for each section, which contains all parameters that
+ were set to their default values.
+
+ Returns
+ -------
+ parameters : dict
+ The parameters dict where all unnecessary parameters were removed.
+ unnecessary_params : dict
+ Contains a list for each section, which contains all parameters that
+ were given in the config file but are unnecessary.
+ missing_required_params : dict
+ Contains a list for each section, which contains all parameters that
+ are required, have no default and are missing from the config file.
+ """
+ unnecessary_params = {section_name: [] for section_name in PROPERTIES_PARAMS}
+ missing_required_params = {section_name: [] for section_name in PROPERTIES_PARAMS}
+
+ for section_name, section_params in PROPERTIES_PARAMS.items():
+ for param_name, param_props in section_params.items():
+ # 'used' could be bool or function returning bool
+ if callable(param_props['used']):
+ required = param_props['used'](parameters)
+ else:
+ required = param_props['used']
+
+ if required:
+ if param_name not in parameters[section_name]:
+ missing_required_params[section_name].append(param_name)
+ elif parameters[section_name][param_name] is None:
+ del parameters[section_name][param_name]
+ continue
+
+ if param_name in parameters[section_name]:
+ del parameters[section_name][param_name]
+
+ if param_name not in default_values_used[section_name]:
+ unnecessary_params[section_name].append(param_name)
+
+ return parameters, unnecessary_params, missing_required_params
+
+def _checks_validity_criterion(parameters):
+ """
+ Checks the validity criterion from the PROPERTIES_PARAMS.
+
+ Parameters
+ ----------
+ parameters : dict
+ Contains dicts for each section, which contain the parameter names and
+ their values as read from the config file, set to default if required
+ or removed if they are unnecessary.
+
+ Returns
+ -------
+ invalid_params : dict
+ Contains a list for each section, which contains all parameters that
+ do not fulfill their validity criterion.
+ """
+ invalid_params = {section_name: [] for section_name in PROPERTIES_PARAMS}
+
+ for section_name, section_params in PROPERTIES_PARAMS.items():
+ for name, value in parameters[section_name].items():
+ if 'valid for' not in section_params[name]:
+ continue
+
+ condition = section_params[name]['valid for']
+ if not condition(value, parameters):
+ invalid_params[section_name].append(name)
+
+ return invalid_params
+
+
+
+
[docs]
+
def read_config(config_file):
+
"""
+
Reads in the config file, checks its sections and parameters and returns
+
the parameters sorted by their categories.
+
+
Parameters
+
----------
+
config_file : string
+
File name of the config file usable for configparser.
+
+
Raises
+
------
+
ValueError
+
Required parameters are missing or parameters do not fulfill their
+
validity criterion.
+
+
Returns
+
-------
+
general_params : dict
+
+
solver_params : dict
+
+
dft_params : dict
+
+
advanced_params : dict
+
"""
+
config = ConfigParser()
+
config.read(config_file)
+
+
# Checks if default section is empty
+
config_default_entries = _config_find_default_section_entries(config)
+
if config_default_entries:
+
print('Warning: the following parameters are not in any section and will be ignored:')
+
print(', '.join(config_default_entries))
+
+
# Adds empty sections if they don't exist
+
config = _config_add_empty_sections(config)
+
+
# Removes unused sections and prints a warning
+
config, unused_sections = _config_remove_unused_sections(config)
+
if unused_sections:
+
print('Warning: ignoring parameters in following unexpected sections:')
+
print(', '.join(unused_sections))
+
+
# Reads and converts all valid parameters
+
parameters = _convert_params(config)
+
+
# Checks for unused parameters given in the config file
+
nonexistent_params = _find_nonexistent_params(config)
+
if any(nonexistent_params.values()):
+
print('Warning: the following parameters are not supported:')
+
for section_name, section_params in nonexistent_params.items():
+
if section_params:
+
print('- Section "{}": '.format(section_name) + ', '.join(section_params))
+
+
# Applies default values
+
parameters, default_values_used = _apply_default_values(parameters)
+
+
# Prints warning if unnecessary parameters are given
+
parameters, unnecessary_params, missing_required_params = _check_if_params_used(parameters, default_values_used)
+
if any(unnecessary_params.values()):
+
print('Warning: the following parameters are given but not used in this calculation:')
+
for section_name, section_params in unnecessary_params.items():
+
if section_params:
+
print('- Section "{}": '.format(section_name) + ', '.join(section_params))
+
+
# Raises error if required parameters are not given
+
if any(missing_required_params.values()):
+
required_error_string = ''
+
for section_name, section_params in missing_required_params.items():
+
if section_params:
+
required_error_string += '\n- Section "{}": '.format(section_name) + ', '.join(section_params)
+
raise ValueError('The following parameters are required but not given:'
+
+ required_error_string)
+
+
# Raises error if parameters invalid
+
invalid_params = _checks_validity_criterion(parameters)
+
if any(invalid_params.values()):
+
invalid_error_string = ''
+
for section_name, section_params in invalid_params.items():
+
if section_params:
+
invalid_error_string += '\n- Section "{}": '.format(section_name) + ', '.join(section_params)
+
raise ValueError('The following parameters are not valid:'
+
+ invalid_error_string)
+
+
# warning if sigma mixing is used, remove in future versions
+
if parameters['general']['sigma_mix'] < 1.0:
+
if parameters['general']['g0_mix'] < 1.0:
+
raise ValueError('You shall not use Sigma and G0 mixing together!')
+
+
# Workarounds for some parameters
+
+
# make sure that pick_solver_struct and map_solver_struct are a list of dict
+
if isinstance(parameters['advanced']['pick_solver_struct'], dict):
+
parameters['advanced']['pick_solver_struct'] = [parameters['advanced']['pick_solver_struct']]
+
+
if isinstance(parameters['advanced']['map_solver_struct'], dict):
+
parameters['advanced']['map_solver_struct'] = [parameters['advanced']['map_solver_struct']]
+
+
if parameters['general']['solver_type'] in ['cthyb', 'ctint', 'ctseg']:
+
parameters['solver']['n_cycles'] = parameters['solver']['n_cycles_tot'] // mpi.size
+
del parameters['solver']['n_cycles_tot']
+
+
if parameters['general']['solver_type'] in ['cthyb']:
+
parameters['general']['cthyb_delta_interface'] = parameters['solver']['delta_interface']
+
del parameters['solver']['delta_interface']
+
+
if parameters['general']['solver_type'] in ['ctseg']:
+
# some parameters have different names for ctseg
+
parameters['solver']['measure_gt'] = parameters['solver']['measure_G_tau']
+
del parameters['solver']['measure_G_tau']
+
+
parameters['solver']['measure_gw'] = parameters['solver']['measure_G_iw']
+
del parameters['solver']['measure_G_iw']
+
+
# make sure measure_gw is true if improved estimators are used
+
if parameters['solver']['improved_estimator']:
+
parameters['solver']['measure_gt'] = True
+
parameters['solver']['measure_ft'] = True
+
else:
+
parameters['solver']['measure_ft'] = False
+
del parameters['solver']['improved_estimator']
+
+
parameters['solver']['measure_gl'] = parameters['solver']['measure_G_l']
+
del parameters['solver']['measure_G_l']
+
+
parameters['solver']['measure_hist'] = parameters['solver']['measure_pert_order']
+
del parameters['solver']['measure_pert_order']
+
+
if parameters['general']['solver_type'] in ['cthyb'] and parameters['solver']['measure_density_matrix']:
+
# also required to measure the density matrix
+
parameters['solver']['use_norm_as_weight'] = True
+
+
if parameters['general']['solver_type'] in ['ftps'] and parameters['general']['calc_energies']:
+
raise ValueError('"calc_energies" is not valid for solver_type = "ftps"')
+
+
if parameters['general']['dc'] and parameters['general']['dc_type'] == 4:
+
assert sum(parameters['general']['cpa_x']) == 1., 'Probability distribution for CPA must equal 1.'
+
+
# little workaround since #leg coefficients is not directly a solver parameter
+
if 'legendre_fit' in parameters['solver']:
+
parameters['general']['legendre_fit'] = parameters['solver']['legendre_fit']
+
del parameters['solver']['legendre_fit']
+
+
parameters['general']['store_solver'] = parameters['solver']['store_solver']
+
del parameters['solver']['store_solver']
+
+
return parameters['general'], parameters['solver'], parameters['dft'], parameters['advanced']![\"drawing\"](\"./tenergy_ce2o3.png\")
\n",
+ "\n",
+ "In the case of Ce$_2$O$_3$ it turns out that in fact DFT+DMFT predicts the same ground state as is found experimentally, while DFT underestimates, and DFT+DMFT in the one-shot approximation overestimates the lattice parameter, respectively.\n",
+ "\n",
+ "The tutorial will guide you through the following steps: \n",
+ "\n",
+ "* perpare the input for the DFT and DMFT calculations using Quantum Espresso and Wannier90 and TRIQS\n",
+ "* run a charge self-consistent calculation for Ce$_2$O$_3$\n",
+ "* analyse the change in the non-interacting part of the charge density using TRIQS\n",
+ "* analyse the convergence of the total energy and the DMFT self-consistency\n",
+ "\n",
+ "We set `path` variables to the reference files:"
+ ]
+ },
+ {
+ "cell_type": "code",
+ "execution_count": 2,
+ "id": "8681be23",
+ "metadata": {},
+ "outputs": [],
+ "source": [
+ "path = './ref/'"
+ ]
+ },
+ {
+ "cell_type": "markdown",
+ "id": "10d286f9",
+ "metadata": {},
+ "source": [
+ "## 1. Input file preparation\n",
+ "\n",
+ "The primitive cell of Ce$_2$O$_3$ contains 2 Ce atoms with 7 $f$-electrons each, so 14 in total. They are relatively flat, so there is no entanglement with any other band.\n",
+ "We start from relaxed structure as usual. All files corresponding to this structure should be prepared and stored in a separate directory (`save/` in this case). For details please look at Section III in [arxiv:2111.10289 (2021)](https://arxiv.org/abs/2111.10289.pdf).\n",
+ "\n",
+ "### DFT files\n",
+ "\n",
+ "All input files are of the same kind as usual, unless stated otherwise:\n",
+ "\n",
+ "Quantum Espresso:\n",
+ "\n",
+ "1. [ce2o3.scf.in](./dft_input/ce2o3.scf.in)\n",
+ "2. [ce2o3.nscf.in](./dft_input/ce2o3.nscf.in)\n",
+ "\n",
+ " - explicit k-mesh\n",
+ " ```\n",
+ " &system\n",
+ " nosym = .true.\n",
+ " dmft = .true.\n",
+ " ```\n",
+ "3. [ce2o3.mod_scf.in](./dft_input/ce2o3.mod_scf.in): new!\n",
+ "\n",
+ " - explicit k-mesh\n",
+ " ```\n",
+ " &system\n",
+ " nosym = .true.\n",
+ " dmft = .true.\n",
+ " dmft_prefix = seedname\n",
+ " &electrons\n",
+ " electron_maxstep = 1\n",
+ " mixing_beta = 0.3\n",
+ " ```\n",
+ "\n",
+ "Optionally:\n",
+ "\n",
+ "- `seedname.bnd.in`\n",
+ "- `seedname.bands.in`\n",
+ "- `seedname.proj.in`\n",
+ "\n",
+ "Wannier90:\n",
+ "\n",
+ "1. [ce2o3.win](./dft_input/ce2o3.win)\n",
+ "\n",
+ " ```\n",
+ " write_u_matrices = .true.\n",
+ " ```\n",
+ "2. [ce2o3.pw2wan.in](./dft_input/ce2o3.pw2wan.in)\n",
+ "\n",
+ "### DMFT\n",
+ "\n",
+ "1. Wannier90Converter: [ce2o3.inp](./dft_input/ce2o3.inp)\n",
+ "2. solid_dmft: [dmft_config.ini](./dmft_config.ini)\n",
+ "\n",
+ "Here we'll discuss the most important input flags for solid_dmft:"
+ ]
+ },
+ {
+ "cell_type": "code",
+ "execution_count": 3,
+ "id": "165c087b",
+ "metadata": {},
+ "outputs": [
+ {
+ "name": "stdout",
+ "output_type": "stream",
+ "text": [
+ "[general]\n",
+ "seedname = ce2o3\n",
+ "jobname = b10-U6.46-J0.46\n",
+ "csc = True\n",
+ "#dft_mu = 0.\n",
+ "solver_type = hubbardI\n",
+ "n_l = 15\n",
+ "eta = 0.5\n",
+ "n_iw = 100\n",
+ "n_tau = 5001\n",
+ "\n",
+ "n_iter_dmft_first = 2\n",
+ "n_iter_dmft_per = 1\n",
+ "n_iter_dmft = 5\n",
+ "\n",
+ "block_threshold = 1e-03\n",
+ "\n",
+ "h_int_type = density_density\n",
+ "U = 6.46\n",
+ "J = 0.46\n",
+ "beta = 10\n",
+ "prec_mu = 0.1\n",
+ "\n",
+ "sigma_mix = 1.0\n",
+ "g0_mix = 1.0\n",
+ "dc_type = 0\n",
+ "dc = True\n",
+ "dc_dmft = True\n",
+ "calc_energies = True\n",
+ "\n",
+ "h5_save_freq = 1\n",
+ "\n",
+ "[solver]\n",
+ "store_solver = False\n",
+ "measure_G_l = False\n",
+ "measure_density_matrix = True\n",
+ "\n",
+ "[dft]\n",
+ "dft_code = qe\n",
+ "n_cores = 10\n",
+ "mpi_env = default\n",
+ "projector_type = w90\n",
+ "dft_exec = \n",
+ "w90_exec = wannier90.x\n",
+ "w90_tolerance = 1.e-1\n"
+ ]
+ }
+ ],
+ "source": [
+ "!cat ./dmft_config.ini"
+ ]
+ },
+ {
+ "cell_type": "markdown",
+ "id": "7f970c47",
+ "metadata": {},
+ "source": [
+ "Of course you'll have to switch `csc` on to perform the charge self-consistent calculations. Then we choose the HubbardI Solver, set the number of Legendre polynomials, Matsubara frequencies $i\\omega_n$ and imaginary time grid points $\\tau$. In this calculation we perform five iterations in total, of which the two first ones are one-shot DMFT iterations, followed by three DFT and three DMFT steps.\n",
+ "For the interaction Hamiltonian we use `density_density`. Note that you unlike the Kanamori Hamiltonian, this one is not rotationally invariant, so the correct order of the orbitals must be set (inspect the projections card in `ce2o3.win`). We must also use `dc_dmft` and `calc_energies`, since we are interested in total energies.\n",
+ "Finally, we will specify some details for the DFT manager, i.e. to use QE, W90 and the tolerance for the mapping of shells. Note that this value should in general be $1e-6$, but for demonstration purposes we reduce it here. If `dft_exec` is empty, it will assume that `pw.x` and other QE executables are available."
+ ]
+ },
+ {
+ "cell_type": "markdown",
+ "id": "47bb27d5",
+ "metadata": {},
+ "source": [
+ "## 2. Running DFT+DMFT\n",
+ "\n",
+ "Now that everything is set up, copy all files from `./dft_input` and start the calculation:\n",
+ "```\n",
+ "cp dft_input/* .\n",
+ "mpirun solid_dmft > dmft.out &\n",
+ "```\n",
+ "\n",
+ "You will note that for each DFT step solid_dmft will append the filenames of the DFT Ouput with a unique identifier `_itXY`, where `XY` is the total iteration number. This allows the user to keep track of the changes within DFT. For the W90 `seedname.wout` and `seedname_hr.dat` files the seedname will be renamed to `seedname_itXY`. If the QE `seedname_bands.dat`, and `seedname_bands.proj` are present, they will be saved, too.\n",
+ "\n",
+ "You can check the output of the calculations while they are running, but since this might take a few minutes, we'll analyse the results of the reference data in `/ref/ce2o3.h5`. You should check if the current calculation reproduces these results."
+ ]
+ },
+ {
+ "cell_type": "markdown",
+ "id": "c74f73cb",
+ "metadata": {},
+ "source": [
+ "## 3. Non-interacting Hamiltonian and convergence analysis\n",
+ "### Tight-binding Hamiltonian"
+ ]
+ },
+ {
+ "cell_type": "markdown",
+ "id": "f7f6d9a1",
+ "metadata": {},
+ "source": [
+ "Disclaimer: the bands shown here are only the non-interacting part of the charge density. Only the first iteration corresponds to a physical charge density, namely the Kohn-Sham ground state charge density.\n",
+ "\n",
+ "The first thing to check is whether the DFT Hamiltonian obtained from Wannier90 is correct. For this we use the tools available in `triqs.lattice.utils`.\n",
+ "Let us first get the number of iterations and Fermi levels from DFT:"
+ ]
+ },
+ {
+ "cell_type": "code",
+ "execution_count": 4,
+ "id": "1f204686",
+ "metadata": {},
+ "outputs": [
+ {
+ "name": "stdout",
+ "output_type": "stream",
+ "text": [
+ "Fermi levels: [14.3557, 14.42, 14.4619, 14.495]\n",
+ "iteration counts: [1, 3, 4, 5]\n"
+ ]
+ }
+ ],
+ "source": [
+ "e_fermi_run = !grep \"DFT Fermi energy\" triqs.out\n",
+ "e_fermi_run = [float(x.split('DFT Fermi energy')[1].split('eV')[0]) for x in e_fermi_run]\n",
+ "n_iter_run = !ls ce2o3_it*_hr.dat\n",
+ "n_iter_run = sorted([int(x.split('_it')[-1].split('_')[0]) for x in n_iter_run])\n",
+ "print(f'Fermi levels: {e_fermi_run}')\n",
+ "print(f'iteration counts: {n_iter_run}')"
+ ]
+ },
+ {
+ "cell_type": "code",
+ "execution_count": 5,
+ "id": "7fa4150b",
+ "metadata": {},
+ "outputs": [
+ {
+ "name": "stdout",
+ "output_type": "stream",
+ "text": [
+ "Warning: could not identify MPI environment!\n"
+ ]
+ },
+ {
+ "name": "stderr",
+ "output_type": "stream",
+ "text": [
+ "Starting serial run at: 2022-03-25 12:42:36.663824\n"
+ ]
+ },
+ {
+ "data": {
+ "text/plain": [
+ "
+
+
+
+
+
+
+
+
+
+
+
+
+
+