EDIpack2 Fortran Module

edipack2 is the top module of the EDIpack2.0 code. It provides access to the all the relevant procedures of the library, realizing the Fortran API. The user needs to invoke use of this module to get access to EDIpack2.0 as:

program test
    USE EDIPACK2
    ...

The module also contains a subset of the global and input variables that can be accessed in the userspace.

Used modules

• ed_input_vars: Contains all global input variables which can be set by the user through the input file. A specific preocedure ed_read_input() should be called to read the input file using parse_input_variable() procedure from SciFortran. All variables are automatically set to a default, looked for and updated by reading into the file and, sequentially looked for and updated from command line (std.input) using the notation variable_name=variable_value(s) (case independent).

  • ed_read_input()

  • ed_update_input()

  • norb

  • nspin

  • nbath

  • nloop

  • nph

  • uloc

  • ust

  • jh

  • jx

  • jp

  • xmu

  • beta

  • g_ph

  • w0_ph

  • eps

  • wini

  • wfin

  • xmin

  • xmax

  • nsuccess

  • dmft_error

  • sb_field

  • cg_scheme

  • nread

  • lmats

  • lreal

  • lpos

  • hfile

  • hlocfile

  • logfile

  • ed_mode

  • ed_verbose

  • ed_hw_bath

  • bath_type

• ed_bath: Contains routines for setting, accessing, manipulating and clearing the bath of the Impurity problem.

  • ed_set_hreplica() => set_hreplica()

  • ed_hreplica_mask() => hreplica_mask()

  • ed_set_hgeneral() => set_hgeneral()

  • ed_hgeneral_mask() => hgeneral_mask()

  • ed_get_bath_dimension() => get_bath_dimension()

  • ed_spin_symmetrize_bath() => spin_symmetrize_bath()

  • ed_orb_symmetrize_bath() => orb_symmetrize_bath()

  • ed_orb_equality_bath() => orb_equality_bath()

  • ed_ph_symmetrize_bath() => ph_symmetrize_bath()

  • ed_ph_trans_bath() => ph_trans_bath()

  • ed_break_symmetry_bath() => break_symmetry_bath()

  • ed_enforce_normal_bath() => enforce_normal_bath()

  • ed_save_array_as_bath() => save_array_as_bath()

• ed_aux_funx: Hosts a number of auxiliary procedures required in different parts of the code. Specifically, it implements: creation/annihilation fermionic operators, binary decomposition of integer representation of Fock states and setup the local impurity Hamiltonian

  • ed_set_hloc()

  • ed_set_suffix()

  • ed_reset_suffix()

  • ed_search_variable()

  • ed_search_chemical_potential() => search_chemical_potential()

• ed_io: Contains a set of routines that retrieve quantities such as Green’s functions, self-energies (see ed_greens_functions ) and observables (from ed_observables ) and pass them to the user, as well ass routines to read and store Green’s function and self-energies.

  • ed_get_gimp()

  • ed_get_sigma()

  • ed_get_g0imp()

  • ed_get_g0and()

  • ed_get_delta()

  • ed_get_dens()

  • ed_get_mag()

  • ed_get_docc()

  • ed_get_eimp()

  • ed_get_epot()

  • ed_get_eint()

  • ed_get_ehartree()

  • ed_get_eknot()

  • ed_get_doubles()

  • ed_get_density_matrix()

  • ed_build_gimp()

  • ed_build_sigma()

• ed_main: Contains routine that initialize, run and finalize the Impurity model solver

  • ed_init_solver()

  • ed_rebuild_gf()

  • ed_solve()

  • ed_finalize_solver()

• ed_bath_fit: Contains routines that fit the Impurity model bath

  • ed_chi2_fitgf()