dcore_anacont

Author: yomichi

setup.py

@@ -68,6 +68,7 @@
             "dcore_bse = dcore.dcore_bse:run",
             "dcore_gk = dcore.dcore_gk:run",
             "dcore_mpicheck = dcore.dcore_mpicheck:run",
+            "dcore_anacont = dcore.dcore_anacont:run",
             "dcore_anacont_pade = dcore.dcore_anacont_pade:run",
             "dcore_anacont_spm = dcore.dcore_anacont_spm:run",
             "dcore_anacont_spm_interactive = dcore.dcore_anacont_spm_interactive:run",

src/dcore/anacont/__init__.py

@@ -0,0 +1,62 @@
+#
+# DCore -- Integrated DMFT software for correlated electrons
+# Copyright (C) 2017 The University of Tokyo
+#
+# This program 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.
+#
+# This program 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 this program.  If not, see <https://www.gnu.org/licenses/>.
+#
+
+import numpy
+
+from dcore._dispatcher import MeshImFreq, GfReFreq, GfImFreq
+from dcore.program_options import create_parser, parse_parameters
+
+
+def _set_n_pade(omega_cutoff, beta, n_min, n_max):
+    """
+    Return (int)n_pade: the number of Matsubara frequencies below the cutoff frequency.
+    n_pade is bounded between n_min and n_max
+    """
+    n_pade = int((beta * omega_cutoff + numpy.pi) / (2.0 * numpy.pi))
+    print("n_pade = {} (evaluated from omega_pade)".format(n_pade))
+    n_pade = max(n_pade, n_min)
+    n_pade = min(n_pade, n_max)
+    print("n_pade = {}".format(n_pade))
+    return n_pade
+
+
+def anacont(sigma_iw_npz, beta, mesh_w, params_pade):
+    iw_max = params_pade["iomega_max"]
+    n_min = params_pade["n_min"]
+    n_max = params_pade["n_max"]
+    eta = params_pade["eta"]
+    n_pade = _set_n_pade(iw_max, beta, n_min=n_min, n_max=n_max)
+
+    data_w = {}
+    num_data = numpy.sum([key.startswith("data") for key in sigma_iw_npz.keys()])
+    for idata in range(num_data):
+        key = f"data{idata}"
+        data = sigma_iw_npz[key]
+        mesh_iw = MeshImFreq(beta, "Fermion", data.shape[0] // 2)
+        sigma_iw = GfImFreq(data=data, beta=beta, mesh=mesh_iw)
+        sigma_w = GfReFreq(mesh=mesh_w, target_shape=data.shape[1:])
+        sigma_w.set_from_pade(sigma_iw, n_points=n_pade, freq_offset=eta)
+        data_w[key] = sigma_w.data
+    return data_w
+
+
+def parameters_from_ini(inifile):
+    parser = create_parser(["post.anacont.pade"])
+    parser.read(inifile)
+    params = parser.as_dict()
+    return params["post.anacont.pade"]