Fixing flake8 complaints.

pycc/__init__.py

@@ -13,6 +13,8 @@
 from .cctriples import cctriples
 from pycc.rt.rtcc import rtcc
 
+__all__ = ['ccenergy', 'cchbar', 'cclambda', 'ccdensity', 'cctriples', 'rtcc']
+
 # Handle versioneer
 from ._version import get_versions
 versions = get_versions()

pycc/ccdensity.py

@@ -12,7 +12,6 @@
 from .density_eqs import build_Dovov, build_Doovv
 import numpy as np
 from opt_einsum import contract
-import numpy as np
 
 
 class ccdensity(object):
@@ -47,7 +46,7 @@ class ccdensity(object):
     -------
     compute_energy() :
         Compute the CC energy from the density.  If only onepdm is available, just compute the one-electron energy.
-    compute_onepdm() : 
+    compute_onepdm() :
         Compute the one-electron density for a given set of amplitudes (useful for RTCC)
     """
     def __init__(self, ccwfn, cclambda, onlyone=False):

pycc/ccenergy.py

@@ -6,7 +6,6 @@
     raise Exception("This file cannot be invoked on its own.")
 
 
-import psi4
 import time
 import numpy as np
 from opt_einsum import contract

pycc/cctriples.py

@@ -38,9 +38,9 @@ def t_vikings(self):
 
         return ET
 
-
     # Vikings' formulation – inverted algorithm
     def t_vikings_inverted(self):
+
         o = self.ccwfn.o
         v = self.ccwfn.v
         no = self.ccwfn.no
@@ -68,7 +68,6 @@ def t_vikings_inverted(self):
 
         return ET
 
-
     # Lee and Rendell's formulation
     def t_tjl(self):
         o = self.ccwfn.o
@@ -90,7 +89,7 @@ def t_tjl(self):
                     for a in range(nv):
                         for b in range(nv):
                             for c in range(nv):
-                                V3[a,b,c] /= (1.0 + int(a==b) + int(a==c) + int(b==c))
+                                V3[a,b,c] /= (1.0 + int(a == b) + int(a == c) + int(b == c))
 
                     X3 = W3 * V3  # abc
                     X3 += W3.swapaxes(1,2) * V3.swapaxes(1,2)  # acb
@@ -112,7 +111,7 @@ def t_tjl(self):
                             for c in range(b+1):
                                 ET += (
                                     (Y3[a,b,c] - 2.0 * Z3[a,b,c]) * (W3[a,b,c] + W3[b,c,a] + W3[c,a,b])
-                                   +(Z3[a,b,c] - 2.0 * Y3[a,b,c]) * (W3[a,c,b] + W3[b,a,c] + W3[c,b,a])
-                                   + 3.0 * X3[a,b,c]) * (2.0 - (int(i==j) + int(i==k) + int(j==k)))/denom[a,b,c]
+                                    + (Z3[a,b,c] - 2.0 * Y3[a,b,c]) * (W3[a,c,b] + W3[b,a,c] + W3[c,b,a])
+                                    + 3.0 * X3[a,b,c]) * (2.0 - (int(i == j) + int(i == k) + int(j == k)))/denom[a,b,c]
 
         return ET

pycc/hamiltonian.py

@@ -5,8 +5,8 @@
 import psi4
 import numpy as np
 
-class Hamiltonian(object):
 
+class Hamiltonian(object):
 
     def __init__(self, ref, local=False):
         self.ref = ref
@@ -17,9 +17,8 @@ def __init__(self, ref, local=False):
         self.C = C
 
         # Localize occupied MOs if requested
-        if (local == True):
+        if (local is not False):
             C_occ = self.ref.Ca_subset("AO", "ACTIVE_OCC")
-            npC_occ = np.asarray(C_occ)
             no = self.ref.doccpi()[0] - self.ref.frzcpi()[0]  # assumes symmetry c1
             Local = psi4.core.Localizer.build("PIPEK_MEZEY", ref.basisset(), C_occ)
             Local.localize()

pycc/local.py

@@ -1,6 +1,5 @@
 import numpy as np
 from opt_einsum import contract
-import scipy.linalg
 
 
 class Local(object):
@@ -10,7 +9,7 @@ def __init__(self, no, nv, H, cutoff):
         o = slice(0, no)
         v = slice(no, no+nv)
 
-        ## Compute MP2 amplitudes in non-canonical MO basis
+        # Compute MP2 amplitudes in non-canonical MO basis
         eps_occ = np.diag(H.F)[o]
         eps_vir = np.diag(H.F)[v]
         Dijab = eps_occ.reshape(-1,1,1,1) + eps_occ.reshape(-1,1,1) - eps_vir.reshape(-1,1) - eps_vir
@@ -21,9 +20,9 @@ def __init__(self, no, nv, H, cutoff):
         emp2 = contract('ijab,ijab->', t2, H.L[o,o,v,v])
         print("MP2 Iter %3d: MP2 Ecorr = %.15f  dE = % .5E" % (0, emp2, -emp2))
 
-        e_conv=1e-7
-        r_conv=1e-7
-        maxiter=100
+        e_conv = 1e-7
+        r_conv = 1e-7
+        maxiter = 100
         ediff = emp2
         rmsd = 0.0
         niter = 0
@@ -45,7 +44,7 @@ def __init__(self, no, nv, H, cutoff):
 
             print("MP2 Iter %3d: MP2 Ecorr = %.15f  dE = % .5E  rmsd = % .5E" % (niter, emp2, ediff, rmsd))
 
-        ## Build LPNOs and store transformation matrices
+        # Build LPNOs and store transformation matrices
         print("Computing PNOs.  Canonical VMO dim: %d" % (nv))
         T_ij = t2.copy().reshape((no*no, nv, nv))
         Tt_ij = 2.0 * T_ij - T_ij.swapaxes(1,2)
@@ -62,7 +61,7 @@ def __init__(self, no, nv, H, cutoff):
 
             # Compute pair density
             D[ij] = contract('ab,bc->ac', T_ij[ij], Tt_ij[ij].T) + contract('ab,bc->ac', T_ij[ij].T, Tt_ij[ij])
-            D[ij] *= 2.0/(1 + int(i==j))
+            D[ij] *= 2.0/(1 + int(i == j))
 
             # Compute PNOs and truncate
             occ[ij], Q_full[ij] = np.linalg.eigh(D[ij])
@@ -89,7 +88,6 @@ def __init__(self, no, nv, H, cutoff):
         self.eps = eps  # semicananonical LPNO energies
         self.L = L  # transform between LPNO and semicanonical LPNO spaces
 
-
     def filter_amps(self, r1, r2):
         no = self.no
         nv = self.nv
@@ -118,7 +116,7 @@ def filter_amps(self, r1, r2):
 
             for a in range(dim[ij]):
                 for b in range(dim[ij]):
-                     Y[a,b] = Y[a,b]/(self.H.F[i,i] + self.H.F[j,j] - self.eps[ij][a] - self.eps[ij][b])
+                    Y[a,b] = Y[a,b]/(self.H.F[i,i] + self.H.F[j,j] - self.eps[ij][a] - self.eps[ij][b])
 
             X = self.L[ij] @ Y @ self.L[ij].T
             t2[i,j] = self.Q[ij] @ X @ self.Q[ij].T
@@ -128,7 +126,6 @@ def filter_amps(self, r1, r2):
     def filter_res(self, r1, r2):
         no = self.no
         nv = self.nv
-        dim = self.dim
 
         t1 = np.zeros((no,nv)).astype('complex128')
         for i in range(no):
@@ -146,4 +143,3 @@ def filter_res(self, r1, r2):
             t2[i,j] = self.Q[ij] @ X @ self.Q[ij].T
 
         return t1, t2
-

pycc/triples_eqs.py

@@ -3,6 +3,7 @@
 import numpy as np
 from opt_einsum import contract
 
+
 def t3c_ijk(o, v, i, j, k, t2, ERI, F, WithDenom=True):
 
     t3 = contract('eab,ce->abc', ERI[i,v,v,v], t2[k,j])
@@ -28,6 +29,7 @@ def t3c_ijk(o, v, i, j, k, t2, ERI, F, WithDenom=True):
     else:
         return t3
 
+
 def t3c_abc(o, v, a, b, c, t2, ERI, F, WithDenom=True):
     no = o.stop
 
@@ -54,6 +56,7 @@ def t3c_abc(o, v, a, b, c, t2, ERI, F, WithDenom=True):
     else:
         return t3
 
+
 def t3d_ijk(o, v, i, j, k, t1, t2, ERI, F, WithDenom=True):
     t3 = contract('ab,c->abc', ERI[i,j,v,v], t1[k])
     t3 += contract('ac,b->abc', ERI[i,k,v,v], t1[j])