Linting

BoothGroup · Sep 29, 2023 · 7113108 · 7113108
1 parent 41ca96f
commit 7113108
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Showing 3 changed files with 21 additions and 9 deletions.
diff --git a/ebcc/cderis.py b/ebcc/cderis.py
@@ -1,7 +1,6 @@
 """Cholesky decomposed ERI containers."""
 
 import numpy as np
-
 from pyscf import ao2mo
 
 from ebcc import util
@@ -85,10 +84,17 @@ def __getattr__(self, key):
                 coeffs = []
                 for i, k in enumerate(key):
                     coeffs.append(self.mo_coeff[i][:, self.slices[i][k]])
-                ijslice = (0, coeffs[0].shape[-1], coeffs[0].shape[-1], coeffs[0].shape[-1] + coeffs[1].shape[-1])
+                ijslice = (
+                    0,
+                    coeffs[0].shape[-1],
+                    coeffs[0].shape[-1],
+                    coeffs[0].shape[-1] + coeffs[1].shape[-1],
+                )
                 coeffs = np.concatenate(coeffs, axis=1)
-                block = ao2mo._ao2mo.nr_e2(self.mf.with_df._cderi, coeffs, ijslice, aosym="s2", mosym="s1")
-                block = block.reshape(-1, ijslice[1]-ijslice[0], ijslice[3]-ijslice[2])
+                block = ao2mo._ao2mo.nr_e2(
+                    self.mf.with_df._cderi, coeffs, ijslice, aosym="s2", mosym="s1"
+                )
+                block = block.reshape(-1, ijslice[1] - ijslice[0], ijslice[3] - ijslice[2])
                 self.__dict__[key] = block
             return self.__dict__[key]
         else:

diff --git a/ebcc/rebcc.py b/ebcc/rebcc.py
@@ -8,10 +8,10 @@
 from ebcc import default_log, init_logging, reom, util
 from ebcc.ansatz import Ansatz
 from ebcc.brueckner import BruecknerREBCC
+from ebcc.cderis import RCDERIs
 from ebcc.dump import Dump
 from ebcc.eris import RERIs
 from ebcc.fock import RFock
-from ebcc.cderis import RCDERIs
 from ebcc.space import Space
 
 
@@ -271,7 +271,9 @@ def __init__(
         if isinstance(ansatz, Ansatz):
             self.ansatz = ansatz
         else:
-            self.ansatz = Ansatz.from_string(ansatz, density_fitting=getattr(self.mf, "with_df", None) is not None)
+            self.ansatz = Ansatz.from_string(
+                ansatz, density_fitting=getattr(self.mf, "with_df", None) is not None
+            )
         self._eqns = self.ansatz._get_eqns(self.spin_type)
 
         # Space:
@@ -1944,7 +1946,9 @@ def get_eris(self, eris=None):
             using `self.ERIs()`.
         """
         if (eris is None) or isinstance(eris, np.ndarray):
-            if (isinstance(eris, np.ndarray) and eris.ndim == 3) or getattr(self.mf, "with_df", None):
+            if (isinstance(eris, np.ndarray) and eris.ndim == 3) or getattr(
+                self.mf, "with_df", None
+            ):
                 return self.CDERIs(self, array=eris)
             else:
                 return self.ERIs(self, array=eris)

diff --git a/ebcc/uebcc.py b/ebcc/uebcc.py
@@ -5,9 +5,9 @@
 
 from ebcc import rebcc, ueom, util
 from ebcc.brueckner import BruecknerUEBCC
+from ebcc.cderis import UCDERIs
 from ebcc.eris import UERIs
 from ebcc.fock import UFock
-from ebcc.cderis import UCDERIs
 from ebcc.space import Space
 
 
@@ -475,7 +475,9 @@ def get_eris(self, eris=None):
             using `self.ERIs()`.
         """
         if (eris is None) or isinstance(eris, tuple):
-            if (isinstance(eris, tuple) and isinstance(eris[0], np.ndarray) and eris[0].ndim == 3) or getattr(self.mf, "with_df", None):
+            if (
+                isinstance(eris, tuple) and isinstance(eris[0], np.ndarray) and eris[0].ndim == 3
+            ) or getattr(self.mf, "with_df", None):
                 return self.CDERIs(self, array=eris)
             else:
                 return self.ERIs(self, array=eris)