modernize super() (ruff UP008)

pyscf/dft/gen_grid.py

@@ -525,7 +525,7 @@ def __setattr__(self, key, val):
         if key in ('atom_grid', 'atomic_radii', 'radii_adjust', 'radi_method',
                    'becke_scheme', 'prune', 'level'):
             self.reset()
-        super(Grids, self).__setattr__(key, val)
+        super().__setattr__(key, val)
 
     def dump_flags(self, verbose=None):
         logger.info(self, 'radial grids: %s', self.radi_method.__doc__)

pyscf/geomopt/geometric_solver.py

@@ -57,7 +57,7 @@ def __init__(self, scanner):
         # Molecule is the geometry parser for a bunch of formats which use
         # Angstrom for Cartesian coordinates by default.
         molecule.xyzs = [mol.atom_coords()*lib.param.BOHR]  # In Angstrom
-        super(PySCFEngine, self).__init__(molecule)
+        super().__init__(molecule)
 
         self.scanner = scanner
         self.cycle = 0

pyscf/gw/gw_slow.py

@@ -133,7 +133,7 @@ def __init__(self, td, eri=None):
             td: a container with TD solution;
             eri: a container with electron repulsion integrals;
         """
-        super(IMDS, self).__init__(td, eri=eri)
+        super().__init__(td, eri=eri)
 
         # MF
         self.nocc = self.eri.nocc

pyscf/pbc/geomopt/geometric_solver.py

@@ -53,7 +53,7 @@ def __init__(self, scanner):
         # Molecule is the geometry parser for a bunch of formats which use
         # Angstrom for Cartesian coordinates by default.
         molecule.xyzs = [cell.atom_coords()*lib.param.BOHR]  # In Angstrom
-        super(PySCFEngine, self).__init__(molecule)
+        super().__init__(molecule)
 
         self.scanner = scanner
         self.cycle = 0

pyscf/pbc/gw/kgw_slow_supercell.py

@@ -116,7 +116,7 @@ def get_rhs(self, p, components=False):
         return corrected_moe(self.eri, k, kp)
 
     def get_sigma_element(self, omega, p, eta, vir_sgn=1):
-        return super(IMDS, self).get_sigma_element(omega, self.__plain_index__(p, spec=False), eta, vir_sgn=vir_sgn)
+        return super().get_sigma_element(omega, self.__plain_index__(p, spec=False), eta, vir_sgn=vir_sgn)
 
     def initial_guess(self, p):
         k, kp = p

pyscf/pbc/scf/khf_ksymm.py

@@ -211,7 +211,7 @@ def get_hcore(self, cell=None, kpts=None):
     def get_jk(self, cell=None, dm_kpts=None, hermi=1, kpts=None, kpts_band=None,
                with_j=True, with_k=True, omega=None, **kwargs):
         if isinstance(kpts, np.ndarray):
-            return super(KsymAdaptedKSCF, self).get_jk(cell, dm_kpts, hermi, kpts, kpts_band,
+            return super().get_jk(cell, dm_kpts, hermi, kpts, kpts_band,
                                                        with_j, with_k, omega, **kwargs)
         if cell is None: cell = self.cell
         if kpts is None: kpts = self.kpts
@@ -238,9 +238,9 @@ def get_jk(self, cell=None, dm_kpts=None, hermi=1, kpts=None, kpts_band=None,
 
     def init_guess_by_chkfile(self, chk=None, project=None, kpts=None):
         if isinstance(kpts, np.ndarray):
-            return super(KsymAdaptedKSCF, self).init_guess_by_chkfile(chk, project, kpts)
+            return super().init_guess_by_chkfile(chk, project, kpts)
         if kpts is None: kpts = self.kpts
-        return super(KsymAdaptedKSCF, self).init_guess_by_chkfile(chk, project, kpts.kpts_ibz)
+        return super().init_guess_by_chkfile(chk, project, kpts.kpts_ibz)
 
     def dump_chk(self, envs):
         if self.chkfile:

pyscf/pbc/tdscf/krhf_slow_supercell.py

@@ -88,7 +88,7 @@ def tdhf_diag_k(self, k1, k2):
             The diagonal block.
         """
         # Everything is already implemented in molecular code
-        return super(PhysERI, self).tdhf_diag(k1, k2)
+        return super().tdhf_diag(k1, k2)
 
     def tdhf_diag(self, pairs=None):
         """
@@ -127,7 +127,7 @@ def eri_mknj_k(self, item, k):
             The corresponding block of ERI (phys notation).
         """
         # Everything is already implemented in molecular code
-        return super(PhysERI, self).eri_mknj(item, k)
+        return super().eri_mknj(item, k)
 
     def eri_mknj(self, item, pairs_row=None, pairs_column=None):
         """
@@ -214,7 +214,7 @@ def __init__(self, model, frozen=None):
             frozen (int, Iterable): the number of frozen valence orbitals or the list of frozen orbitals for all
             k-points or multiple lists of frozen orbitals for each k-point;
         """
-        super(PhysERI8, self).__init__(model, frozen=frozen)
+        super().__init__(model, frozen=frozen)
 
 
 def vector_to_amplitudes(vectors, nocc, nmo):

pyscf/tdscf/common_slow.py

@@ -361,7 +361,7 @@ def __init__(self, model):
         Args:
             model: a pyscf base model to extract TD matrix from;
         """
-        super(TDProxyMatrixBlocks, self).__init__()
+        super().__init__()
         self.proxy_model = model
         self.proxy_vind, self.proxy_diag = self.proxy_model.gen_vind(self.proxy_model._scf)
         self.proxy_vind = VindTracker(self.proxy_vind)

pyscf/tdscf/proxy.py

@@ -245,7 +245,7 @@ def __init__(self, mf, proxy, frozen=None):
             proxy: a pyscf proxy with TD response function, one of 'hf', 'dft';
             frozen (int, Iterable): the number of frozen valence orbitals or the list of frozen orbitals;
         """
-        super(TDProxy, self).__init__(mf, frozen=frozen)
+        super().__init__(mf, frozen=frozen)
         self.__proxy__ = proxy
 
     def ao2mo(self):

pyscf/tdscf/rhf_slow.py

@@ -125,7 +125,7 @@ def __init__(self, model, frozen=None):
         Args:
             model (RHF): the base model;
         """
-        super(PhysERI8, self).__init__(model, frozen=frozen)
+        super().__init__(model, frozen=frozen)
 
 
 def vector_to_amplitudes(vectors, nocc, nmo):