From 012fdb5d539da5c8c3908694304ac588e44bdd40 Mon Sep 17 00:00:00 2001 From: cnyeh Date: Fri, 30 Aug 2024 14:14:25 -0400 Subject: [PATCH] update to the new solver interface --- python/solid_dmft/gw_embedding/gw_flow.py | 16 ++++++++++++---- 1 file changed, 12 insertions(+), 4 deletions(-) diff --git a/python/solid_dmft/gw_embedding/gw_flow.py b/python/solid_dmft/gw_embedding/gw_flow.py index 3f193e0e..4782fcd5 100644 --- a/python/solid_dmft/gw_embedding/gw_flow.py +++ b/python/solid_dmft/gw_embedding/gw_flow.py @@ -55,7 +55,7 @@ from solid_dmft.version import version as solid_dmft_version from solid_dmft.dmft_tools import formatter from solid_dmft.dmft_tools import results_to_archive -from solid_dmft.dmft_tools.solver import SolverStructure +from solid_dmft.dmft_tools.solver import create_solver from solid_dmft.dmft_tools import interaction_hamiltonian from solid_dmft.dmft_cycle import _extract_quantity_per_inequiv, _determine_block_structure from solid_dmft.dmft_tools import greens_functions_mixer as gf_mixer @@ -360,10 +360,18 @@ def embedding_driver(general_params, solver_params, gw_params, advanced_params): sumk.n_inequiv_shells, max(gw_params['n_orb']),max(gw_params['n_orb'])),dtype=complex) - for ish in range(sumk.n_inequiv_shells): + for icrsh in range(sumk.n_inequiv_shells): # Construct the Solver instances - solvers[ish] = SolverStructure(general_params, solver_params[map_imp_solver[ish]], - gw_params, advanced_params, sumk, ish, h_int[ish]) + mpi.report("Creating solver with new interface") + solvers[icrsh] = create_solver(general_params=general_params, + solver_params=solver_params[map_imp_solver[icrsh]], + gw_params=gw_params, + advanced_params=advanced_params, + sum_k=sumk, + h_int=h_int[icrsh], + icrsh=icrsh, + iteration_offset=iteration, + deg_orbs_ftps=None) # init local density matrices for observables density_tot = 0.0