fixed type of g_ph, reformatting

Author: lcrippa

src/edipack2py/__init__.py

@@ -1,7 +1,6 @@
 import ctypes as ct
 import importlib
 
-
 try:
     from importlib.metadata import version, PackageNotFoundError
 except ImportError:  # For Python <3.8
@@ -81,7 +80,7 @@
         "set_hloc",
         "search_variable",
         "check_convergence",
-        "set_phonon_coefficients"
+        "set_phonon_coefficients",
     ],
     "func_bath": [
         "get_bath_dimension",
@@ -111,7 +110,7 @@
         "get_chi",
         "get_impurity_rdm",
         "get_dimp",
-        "get_denmat"
+        "get_denmat",
     ],
     "func_bath_fit": ["chi2_fitgf"],
 }

src/edipack2py/func_aux_funx.py

@@ -364,44 +364,52 @@ def get_ed_mode(self):
     get_ed_mode_wrap.argtypes = None
     get_ed_mode_wrap.restype = ct.c_int
     return get_ed_mode_wrap()
-    
-    
+
+
 # set phonons displacement and coupling
 def set_phonon_coefficients(self, displacement=None, coupling=None):
     """
 
     This function sets new values for the phonon displacement field
     and the electron-phonon coupling matrix
-    
-    :type displacement: float 
+
+    :type displacement: float
     :param displacement: phonon displacement field
-    
-    :type coupling: np.array(float) 
-    :param coupling: electron-phonon coupling matrix of shape  ( :code:`Norb` ) or ( :code:`Norb`, :code:`Norb` ) 
+
+    :type coupling: np.array(complex)
+    :param coupling: electron-phonon coupling matrix of shape  ( :code:`Norb` ) or ( :code:`Norb`, :code:`Norb` )
 
     """
 
     set_a_ph = self.library.ed_set_A_ph
-    set_a_ph.argtypes = [np.ctypeslib.ndpointer(dtype=float, ndim=1, flags="F_CONTIGUOUS")]
+    set_a_ph.argtypes = [
+        np.ctypeslib.ndpointer(dtype=float, ndim=1, flags="F_CONTIGUOUS")
+    ]
     set_a_ph.restype = None
-    
+
     set_g_ph = self.library.ed_set_G_ph
-    set_g_ph.argtypes = [np.ctypeslib.ndpointer(dtype=float, ndim=2, flags="F_CONTIGUOUS")]
+    set_g_ph.argtypes = [
+        np.ctypeslib.ndpointer(dtype=complex, ndim=2, flags="F_CONTIGUOUS")
+    ]
     set_g_ph.restype = None
-    
+
     aux_norb = ct.c_int.in_dll(self.library, "Norb").value
-    
-    if displacement==None and coupling==None:
-        raise RuntimeError("set_phonon_coefficients: provide at least either disp or coupling")
-    
+
+    if displacement == None and coupling == None:
+        raise RuntimeError(
+            "set_phonon_coefficients: provide at least either disp or coupling"
+        )
+
     if displacement != None:
-        set_a_ph(np.array([displacement],order="F"))
-        
+        set_a_ph(np.array([displacement], order="F"))
+
     if coupling != None:
         if np.shape(copuling) == (aux_norb,):
-            coupling = np.array(np.diag(coupling),order="F")
-        elif np.shape(copuling) != (aux_norb,aux_norb):
-            raise ValueError("set_phonon_coefficients: coupling shape is (Norb) or (Norb,Norb)")
+            coupling = np.array(np.diag(coupling), order="F")
+        elif np.shape(copuling) != (aux_norb, aux_norb):
+            raise ValueError(
+                "set_phonon_coefficients: coupling shape is (Norb) or (Norb,Norb)"
+            )
         set_g_ph(coupling)
-    
+
     return

src/edipack2py/func_bath.py

@@ -631,8 +631,6 @@ def save_array_as_bath(self, bath):
 
 # auxiliary functions to get/set bath structure. Only works for single-site.
 # User has to do a loop on sites
-
-
 def bath_inspect(self, bath=None, e=None, v=None, d=None, u=None, l=None):
     """
        This function translates between the user-accessible continuous \

src/edipack2py/func_io.py

@@ -1432,12 +1432,13 @@ def get_impurity_rdm(self, doprint=False):
     rdm = np.ascontiguousarray(rdm)
 
     return rdm
-    
-    
+
+
 #######################
 #   DIMP              #
 #######################
 
+
 def get_dimp(self, zeta=None, axis=None):
     """
     
@@ -1495,34 +1496,35 @@ def get_dimp(self, zeta=None, axis=None):
             nfreq = np.shape(zeta)[0]
 
     zeta = np.asfortranarray(zeta)
-    
+
     dimp = np.zeros([nfreq], dtype=complex, order="F")
     ed_get_dimp(dimp, axisflag, zeta, nfreq, zetaflag)
-    
+
     dimp = np.ascontiguousarray(dimp)
-    
+
     return dimp
-    
-    
+
+
 #######################
 #   1BDM              #
 #######################
 
+
 def get_denmat(self, ishape=4, doprint=False):
     """
-    
+
     This function returns the 1-body density matrix
-   
+
     :type ishape: int
     :param ishape: the rank of the density matrix array. Possible values :code:`2,4` .
 
     :type doprint: bool
     :param doprint: flag to print the rdm.
-   
-    :return: the 1-body density matrix of shape :code:`(Nspin,Nspin,Ns,Ns)` or 
+
+    :return: the 1-body density matrix of shape :code:`(Nspin,Nspin,Ns,Ns)` or
      :code:`(Nspin Ns,Nspin Ns)` where :code:`Ns` is the total number of levels per spin.
-    :rtype: np.array(dtype=complex) 
-    
+    :rtype: np.array(dtype=complex)
+
     """
 
     ed_get_denmat_n2 = self.library.ed_get_denmat_n2
@@ -1531,7 +1533,7 @@ def get_denmat(self, ishape=4, doprint=False):
         ct.c_int,  # printflag
     ]
     ed_get_denmat_n2.restype = None
-    
+
     ed_get_denmat_n4 = self.library.ed_get_denmat_n4
     ed_get_denmat_n2.argtypes = [
         np.ctypeslib.ndpointer(dtype=complex, ndim=4, flags="F_CONTIGUOUS"),  # denmat
@@ -1540,33 +1542,32 @@ def get_denmat(self, ishape=4, doprint=False):
     ed_get_denmat_n4.restype = None
 
     doprint = int(doprint)
-    
+
     if self.Nineq != 0:
         raise RuntimeError("get_denmat not implemented for inequivalent sites yet.")
-    
-    aux_norb  = ct.c_int.in_dll(self.library, "Norb").value
+
+    aux_norb = ct.c_int.in_dll(self.library, "Norb").value
     aux_nspin = ct.c_int.in_dll(self.library, "Nspin").value
     aux_nbath = ct.c_int.in_dll(self.library, "Nbath").value
-    
+
     bath_type = self.get_bath_type()
-    
+
     if bath_type == 1 or bath_type > 3:
         Ns = (aux_nbath + 1) * aux_norb
     elif bath_type == 2:
         Ns = aux_nbath + aux_norb
     else:
-        raise ValueError("get_denmat: wrong bath type")      
-    
+        raise ValueError("get_denmat: wrong bath type")
+
     if ishape == 4:
-        denmat = np.zeros([aux_nspin,aux_nspin,Ns,Ns], dtype=complex, order="F")
-        ed_get_denmat_n4(denmat,doprint)
+        denmat = np.zeros([aux_nspin, aux_nspin, Ns, Ns], dtype=complex, order="F")
+        ed_get_denmat_n4(denmat, doprint)
     elif ishape == 2:
-        denmat = np.zeros([aux_nspin*Ns,aux_nspin*Ns], dtype=complex, order="F")
-        ed_get_denmat_n2(denmat,doprint)
+        denmat = np.zeros([aux_nspin * Ns, aux_nspin * Ns], dtype=complex, order="F")
+        ed_get_denmat_n2(denmat, doprint)
     else:
         raise ValueError("get_denmat: wrong ishape")
 
-    
     denmat = np.ascontiguousarray(denmat)
-    
+
     return denmat

src/edipack2py/module_utils.py

@@ -6,7 +6,6 @@
 import pkgconfig
 import warnings
 
-
 #############################################
 # Function that finds and loads the library #
 #############################################