This PR changes the config file of solid_dmft to the toml format and allows to use multiple solvers within a single calculation. Requires dft_tools from commit b355173 on the unstable branch or later.
High-level changes
The following input parameters can now be a list per impurity:
general_params: U, J, U_prime, ratio_F4_F2, h_int_type, enforce_off_diag, dc_type
Multiple solvers can be used, which only solve the impurity problems specified in idx_impurities
general parameter solver_type moved to solver section and renamed to type
general parameter n_l moved to solver section
general parameter measure_chi moved to solver section
general parameter delta_interface moved to solver section
All possible input parameters are defined in the python/solid_dmft/io_tools/default.toml
according to toml format the config file is now called .toml (instead of .ini), and boolean are not capitalized, strings are given with quotes and lists are given with brackets.
Documentation of the input is now generated from python/solid_dmft/io_tools/documentation.txt
For an example, refer to the new integration test (see below)
Updated interface to python scripts wrapping solid_dmft: new routine main.run_dmft that expects the params as python dictionaries, which are then supplemented with the defaults etc equivalent to what happens when reading in a toml file
Details
the existence of the parameter general_params['beta'] now determines if a imaginary- or real-frequency grid is used within solid_dmft
Bug fix: Slater interaction for p orbitals can now be constructed
Renaming of solver parameters for the different solvers is now moved to solver.py. The idea is that every other part of solid_dmft should care as little as possible what solvers are used, with the details abstracted by the SolverStructure class
In solver.py, all solver parameters that are passed to the triqs solver are transferred to a dict triqs_solver_params. When adding new triqs solver parameter to solid_dmft in the future, they also need to be added within solver.py.
In the determination of the block structure, the largely unused parameter general_params['block_suppress_orbital_symm'] removed. Its behavior can be replaced by using advanced_params['mapped_solver_struct_degeneracies']
Integration tests: previously existing tests updated, new tests added. One with ftps solver (requires installation of ftps, otherwise just passes without doing anything) and one with a combination of CT-HYB and Hartree solver
Unit tests: added test for toml-related functionality
read_config.py removed and the functionality for dealing with the dicts from reading a toml file moved to postproc_toml_dict.py
io_tools/verify_input_params.py contains all checks of the input params that the code performs before starting the DMFT calculations
This PR changes the config file of solid_dmft to the toml format and allows to use multiple solvers within a single calculation. Requires dft_tools from commit b355173 on the unstable branch or later.
High-level changes
general_params: U, J, U_prime, ratio_F4_F2, h_int_type, enforce_off_diag, dc_typeadvanced_params: dc_U, dc_J, dc_fixed_occ, map_solver_struct, pick_solver_struct, mapped_solver_struct_degeneraciesidx_impuritiessolver_typemoved to solver section and renamed totypen_lmoved to solver sectionmeasure_chimoved to solver sectiondelta_interfacemoved to solver sectionpython/solid_dmft/io_tools/default.tomlpython/solid_dmft/io_tools/documentation.txtmain.run_dmftthat expects the params as python dictionaries, which are then supplemented with the defaults etc equivalent to what happens when reading in a toml fileDetails
general_params['beta']now determines if a imaginary- or real-frequency grid is used within solid_dmftsolver.py. The idea is that every other part of solid_dmft should care as little as possible what solvers are used, with the details abstracted by the SolverStructure classsolver.py, all solver parameters that are passed to the triqs solver are transferred to a dicttriqs_solver_params. When adding new triqs solver parameter to solid_dmft in the future, they also need to be added within solver.py.general_params['block_suppress_orbital_symm']removed. Its behavior can be replaced by usingadvanced_params['mapped_solver_struct_degeneracies']read_config.pyremoved and the functionality for dealing with the dicts from reading a toml file moved topostproc_toml_dict.pyio_tools/verify_input_params.pycontains all checks of the input params that the code performs before starting the DMFT calculations