linter

bytedance · Mar 29, 2024 · 52e60bd · 52e60bd
1 parent a28f6ae
commit 52e60bd
Show file tree

Hide file tree

Showing 7 changed files with 7 additions and 23 deletions.
diff --git a/gpu4pyscf/dft/uks.py b/gpu4pyscf/dft/uks.py
@@ -113,28 +113,14 @@ def energy_elec(ks, dm=None, h1e=None, vhf=None):
 
 
 class UKS(rks.KohnShamDFT, uhf.UHF):
-    from gpu4pyscf.lib.utils import to_cpu, to_gpu, device
+    from gpu4pyscf.lib.utils import to_gpu, device
     _keys = {'disp', 'screen_tol'}
 
     def __init__(self, mol, xc='LDA,VWN', disp=None):
         uhf.UHF.__init__(self, mol)
         rks.KohnShamDFT.__init__(self, xc)
         self.disp = disp
-    '''
-    def __init__(self, mol, xc='LDA,VWN', disp=None):
-        super().__init__(mol, xc)
-        self.disp = disp
-        self._numint = numint.NumInt()
-        self.screen_tol = 1e-14
 
-        grids_level = self.grids.level
-        self.grids = gen_grid.Grids(mol)
-        self.grids.level = grids_level
-
-        nlcgrids_level = self.nlcgrids.level
-        self.nlcgrids = gen_grid.Grids(mol)
-        self.nlcgrids.level = nlcgrids_level
-    '''
     get_veff = get_veff
     get_vasp = uks.get_vsap
     energy_elec = energy_elec

diff --git a/gpu4pyscf/grad/rhf.py b/gpu4pyscf/grad/rhf.py
@@ -664,7 +664,7 @@ def dump_flags(self, verbose=None):
     _tag_rdm1   = rhf.GradientsBase._tag_rdm1
 
 class Gradients(GradientsBase):
-    from gpu4pyscf.lib.utils import to_cpu, to_gpu, device
+    from gpu4pyscf.lib.utils import to_gpu, device
 
     make_rdm1e = rhf.Gradients.make_rdm1e
     grad_elec = grad_elec

diff --git a/gpu4pyscf/grad/rks.py b/gpu4pyscf/grad/rks.py
@@ -504,7 +504,7 @@ def get_du(ia, ib):  # JCP 98, 5612 (1993); (B10)
         yield coords, w0, w1
 
 class Gradients(rhf_grad.Gradients):
-    from gpu4pyscf.lib.utils import to_cpu, to_gpu, device
+    from gpu4pyscf.lib.utils import to_gpu, device
     # attributes
     grid_response = rks_grad.Gradients.grid_response
     _keys = rks_grad.Gradients._keys

diff --git a/gpu4pyscf/grad/uhf.py b/gpu4pyscf/grad/uhf.py
@@ -327,7 +327,7 @@ def calculate_h1e(h1_gpu, s1_gpu):
 
 
 class Gradients(rhf_grad.GradientsBase):
-    from gpu4pyscf.lib.utils import to_cpu, to_gpu, device
+    from gpu4pyscf.lib.utils import to_gpu, device
 
     grad_elec = grad_elec
     grad_nuc = rhf_grad.grad_nuc

diff --git a/gpu4pyscf/grad/uks.py b/gpu4pyscf/grad/uks.py
@@ -345,7 +345,7 @@ def get_nlc_vxc(ni, mol, grids, xc_code, dms, mo_coeff, mo_occ, relativity=0, he
 
 
 class Gradients(uhf_grad.Gradients):
-    from gpu4pyscf.lib.utils import to_cpu, to_gpu, device
+    from gpu4pyscf.lib.utils import to_gpu, device
     grid_response = uks_grad.Gradients.grid_response
     _keys = uks_grad.Gradients._keys
 

diff --git a/gpu4pyscf/hessian/rhf.py b/gpu4pyscf/hessian/rhf.py
@@ -617,7 +617,7 @@ def get_hcore(self, mol=None):
         return get_hcore(mol)
 
     def solve_mo1(self, mo_energy, mo_coeff, mo_occ, h1ao_or_chkfile,
-        fx=None, atmlst=None, max_memory=4000, verbose=None):
+                  fx=None, atmlst=None, max_memory=4000, verbose=None):
         return solve_mo1(self.base, mo_energy, mo_coeff, mo_occ, h1ao_or_chkfile,
                          fx, atmlst, max_memory, verbose)
 

diff --git a/gpu4pyscf/scf/uhf.py b/gpu4pyscf/scf/uhf.py
@@ -150,7 +150,7 @@ def energy_elec(mf, dm=None, h1e=None, vhf=None):
     return e_elec, e_coul
 
 class UHF(hf.SCF):
-    from gpu4pyscf.lib.utils import to_cpu, to_gpu, device
+    from gpu4pyscf.lib.utils import to_gpu, device
 
     _keys = {'e_disp', 'screen_tol', 'conv_tol_cpscf', 'h1e', 's1e'}
     def __init__(self, mol):
@@ -191,7 +191,6 @@ def get_grad(self, mo_coeff, mo_occ, fock=None):
             fock = self.get_hcore(self.mol) + self.get_veff(self.mol, dm1)
         return get_grad(mo_coeff, mo_occ, fock)
 
-    make_rdm1                = make_rdm1
     make_rdm2                = NotImplemented
     energy_elec              = energy_elec
     get_init_guess           = hf.return_cupy_array(uhf.UHF.get_init_guess)
@@ -202,7 +201,6 @@ def get_grad(self, mo_coeff, mo_occ, fock=None):
     init_guess_by_1e         = uhf.UHF.init_guess_by_1e
     init_guess_by_chkfile    = NotImplemented
 
-    spin_square        = NotImplemented
     analyze            = NotImplemented
     mulliken_pop       = NotImplemented
     mulliken_spin_pop  = NotImplemented