diff --git a/src/dcore/dcore_bse.py b/src/dcore/dcore_bse.py index c13ede72..531a8959 100644 --- a/src/dcore/dcore_bse.py +++ b/src/dcore/dcore_bse.py @@ -408,7 +408,7 @@ def _calc_bse_x0q(self): Calc X_0(q) """ print("\n--- dcore_bse - X_0(q)") - if self._params['bse']['flag_X0q'] == False: + if self._params['bse']['skip_X0q']: print(" skip") return @@ -486,7 +486,7 @@ def calc_num_flavors(_ish): # X_loc # print("\n--- dcore_bse - X_loc") - if self._params['bse']['flag_Xloc'] == False: + if self._params['bse']['skip_Xloc']: print(" skip") return @@ -643,17 +643,11 @@ def dcore_bse(filename, np=1): # Delete unnecessary parameters delete_parameters(params, block='model', delete=['interaction', 'density_density', 'kanamori', 'slater_f', 'slater_uj', 'slater_basis', 'interaction_file', 'local_potential_matrix', 'local_potential_factor']) delete_parameters(params, block='model', delete=['bvec']) + delete_parameters(params, block='system', retain=['beta', 'n_iw', 'mu', 'fix_mu', 'prec_mu', 'with_dc', 'no_tail_fit']) # Summary of input parameters print_parameters(params) - # Delete unnecessary parameters - delete_parameters(p, block='model', delete=['bvec']) - delete_parameters(p, block='system', retain=['beta', 'n_iw', 'mu', 'fix_mu', 'prec_mu', 'with_dc', 'no_tail_fit']) - - # Summary of input parameters - print_parameters(p) - # # Load DMFT data # diff --git a/src/dcore/dcore_pre.py b/src/dcore/dcore_pre.py index ce2c92a5..b9db75b3 100644 --- a/src/dcore/dcore_pre.py +++ b/src/dcore/dcore_pre.py @@ -48,7 +48,7 @@ def __generate_local_potential(p): skc = SumkDFTCompat(p["model"]["seedname"] + '.h5') except RuntimeError as e: print(f"\nERROR: {e}", file=sys.stderr) - print("Generate lattice model by running dcore_pre with flag_lattice=True before generating local potential.", file=sys.stderr) + print("Generate lattice model by running dcore_pre with skip_lattice=False (default) before generating local potential.", file=sys.stderr) sys.exit(1) assert skc.n_inequiv_shells == n_inequiv_shells @@ -167,11 +167,11 @@ def dcore_pre(input_filenames): # print("\nGenerating lattice model including H(k)") print(f" in {h5_file}/dft_input") - if p['pre']['flag_lattice']: + if p['pre']['skip_lattice']: + print("skip") + else: lattice_model = create_lattice_model(p) lattice_model.generate_model_file() - else: - print("skip") # # Interaction @@ -179,10 +179,10 @@ def dcore_pre(input_filenames): # print("\nGenerating U-matrix") print(f" in {h5_file}/DCore/Umat") - if p['pre']['flag_umat']: - generate_umat(p) - else: + if p['pre']['skip_umat']: print("skip") + else: + generate_umat(p) # # Local potential @@ -190,10 +190,10 @@ def dcore_pre(input_filenames): # print("\nGenerating local potential") print(f" in {h5_file}/DCore/LocalPotential") - if p['pre']['flag_local_potential']: - __generate_local_potential(p) - else: + if p['pre']['skip_local_potential']: print("skip") + else: + __generate_local_potential(p) # # Check HDF5 file @@ -202,16 +202,16 @@ def dcore_pre(input_filenames): print('@@@@@@@@@@@@@@@@@@@ Check Model-HDF5 file @@@@@@@@@@@@@@@@@@@@') print("\nChecking H(k)") - if p['pre']['flag_lattice']: - __check_if_Hk_is_hermite(h5_file) - else: + if p['pre']['skip_lattice']: print("skip") + else: + __check_if_Hk_is_hermite(h5_file) print("\nLocal Fields") - if p['pre']['flag_lattice']: - print_local_fields(h5_file) - else: + if p['pre']['skip_lattice']: print("skip") + else: + print_local_fields(h5_file) # # Finish diff --git a/src/dcore/program_options.py b/src/dcore/program_options.py index e238fe23..a9a4f8ce 100644 --- a/src/dcore/program_options.py +++ b/src/dcore/program_options.py @@ -85,9 +85,9 @@ def create_parser(target_sections=None): parser.add_option("model", "local_potential_factor", str, "1.0", "Prefactors to the local potential matrix (float or list with len=ncor)") # [pre] - parser.add_option("pre", "flag_lattice", bool, True, "Whether lattice model including H(k) is generated in dcore_pre. If False, data in seedname.h5/dft_input are kept.") - parser.add_option("pre", "flag_umat", bool, True, "Whether U matrix is generated in dcore_pre. If False, data in seedname.h5/DCore/Umat are kept.") - parser.add_option("pre", "flag_local_potential", bool, True, "Whether local potential is generated in dcore_pre. If False, data in seedname.h5/DCore/LocalPotential are kept.") + parser.add_option("pre", "skip_lattice", bool, False, "Skip generation of lattice model including H(k) in dcore_pre. If True, data in seedname.h5/dft_input are kept.") + parser.add_option("pre", "skip_umat", bool, False, "Skip generation of U matrix in dcore_pre. If True, data in seedname.h5/DCore/Umat are kept.") + parser.add_option("pre", "skip_local_potential", bool, False, "Skip generation of local potential in dcore_pre. If True, data in seedname.h5/DCore/LocalPotential are kept.") parser.add_option("pre", "overwrite", bool, True, "Whether seedname.h5 is overwritten. If False, the existing seedname.h5 is repalced.") # [system] @@ -155,10 +155,9 @@ def create_parser(target_sections=None): parser.add_option("bse", "num_wf", int, 10, "Number of fermionic frequencies (>0)") parser.add_option("bse", "h5_output_file", str, 'dmft_bse.h5', "Output HDF5 file for bse data") parser.add_option("bse", "skip_X0q_if_exists", bool, False, "[NOT USED] Skip X_0(q) calc if file already exists", OptionStatus.RETIRED) - parser.add_option("bse", "skip_Xloc", bool, False, "[DEPRECATED] Skip X_loc calc (for RPA)", OptionStatus.DEPRECATED) - parser.add_option("bse", "flag_X0q", bool, True, "Whether X_0(q) is calculated.") - parser.add_option("bse", "flag_Xloc", bool, True, "Whether X_loc is calculated. Set False for RPA") - parser.add_option("bse", "calc_only_chiloc", bool, False, "Calculate only chi_loc but no X_loc (for SCL, rRPA).") + parser.add_option("bse", "skip_X0q", bool, False, "Skip X_0(q) calc") + parser.add_option("bse", "skip_Xloc", bool, False, "Skip X_loc calc (for RPA)") + parser.add_option("bse", "calc_only_chiloc", bool, False, "Calculate only chi_loc but no X_loc (for SCL, rRPA). Do not activate skip_Xloc when using this option.") parser.add_option("bse", "use_temp_file", bool, False, "Whether or not temporary file is used in computing X0_q. This option will reduce the memory footprints.") parser.add_option("bse", "X0q_qpoints_saved", str, 'quadrant', "Specifies for which q points X0q are saved in a HDF file. quadrant or path to a q_path.dat file.") @@ -250,10 +249,7 @@ def parse_parameters(params): params['tool']['n_pade_max'] = params['system']['n_iw'] if 'bse' in params: - # skip_Xloc is dreprecated. - if params['bse']['skip_Xloc'] == True: - params['bse']['flag_Xloc'] = False - # two_options_incompatible(params, ('bse', 'skip_Xloc'), ('bse', 'calc_only_chiloc')) + two_options_incompatible(params, ('bse', 'skip_Xloc'), ('bse', 'calc_only_chiloc')) def parse_knode(knode_string):