diff --git a/gpu4pyscf/gto/int3c1e.py b/gpu4pyscf/gto/int3c1e.py index bdc4516c..591297d4 100644 --- a/gpu4pyscf/gto/int3c1e.py +++ b/gpu4pyscf/gto/int3c1e.py @@ -453,7 +453,7 @@ def get_int3c1e_density_contracted(mol, grids, charge_exponents, dm, intopt): return int3c_density_contracted def int1e_grids(mol, grids, charge_exponents=None, dm=None, charges=None, direct_scf_tol=1e-13, intopt=None): - ''' + r''' This function computes $$\left(\mu \middle| \frac{1}{|\vec{r} - \vec{C}|} \middle| \nu\right)$$ diff --git a/gpu4pyscf/gto/int3c1e_ip.py b/gpu4pyscf/gto/int3c1e_ip.py index 63717d09..aedb7ea9 100644 --- a/gpu4pyscf/gto/int3c1e_ip.py +++ b/gpu4pyscf/gto/int3c1e_ip.py @@ -315,7 +315,7 @@ def get_int3c1e_ip2_charge_and_density_contracted(mol, grids, charge_exponents, return int3c_ip2 def int1e_grids_ip1(mol, grids, charge_exponents=None, dm=None, charges=None, direct_scf_tol=1e-13, intopt=None): - ''' + r''' This function computes $$\left(\frac{\partial}{\partial \vec{A}} \mu \middle| \frac{1}{|\vec{r} - \vec{C}|} \middle| \nu\right)$$ where $\mu(\vec{r})$ centers at $\vec{A}$ and $\nu(\vec{r})$ centers at $\vec{B}$. @@ -325,7 +325,8 @@ def int1e_grids_ip1(mol, grids, charge_exponents=None, dm=None, charges=None, di where $q_C$ is the charge centered at $\vec{C}$. If charges is not None and dm is not None, the function computes the following contraction: - $$\sum_\nu^{n_{ao}} D_{\mu\nu} \sum_{C}^{n_{charge}} q_C \left(\frac{\partial}{\partial \vec{A}} \mu \middle| \frac{1}{|\vec{r} - \vec{C}|} \middle| \nu\right)$$ + $$\sum_\nu^{n_{ao}} D_{\mu\nu} \sum_{C}^{n_{charge}} q_C + \left(\frac{\partial}{\partial \vec{A}} \mu \middle| \frac{1}{|\vec{r} - \vec{C}|} \middle| \nu\right)$$ ''' assert grids is not None @@ -348,7 +349,7 @@ def int1e_grids_ip1(mol, grids, charge_exponents=None, dm=None, charges=None, di return get_int3c1e_ip1_charge_contracted(mol, grids, charge_exponents, charges, intopt) def int1e_grids_ip2(mol, grids, charge_exponents=None, dm=None, charges=None, direct_scf_tol=1e-13, intopt=None): - ''' + r''' This function computes $$\left(\mu \middle| \frac{\partial}{\partial \vec{C}} \frac{1}{|\vec{r} - \vec{C}|} \middle| \nu\right)$$ where $\mu(\vec{r})$ centers at $\vec{A}$ and $\nu(\vec{r})$ centers at $\vec{B}$. diff --git a/gpu4pyscf/gto/tests/test_int1e_grids.py b/gpu4pyscf/gto/tests/test_int1e_grids.py index 5401b216..536cf0e5 100644 --- a/gpu4pyscf/gto/tests/test_int1e_grids.py +++ b/gpu4pyscf/gto/tests/test_int1e_grids.py @@ -263,7 +263,7 @@ def test_int1e_grids_charge_contracted_guassian_charge_omega(self): # Multiple inputs - def test_int1e_grids_density_contracted_sph_asymmetric(self): + def test_int1e_grids_multiple_density_contracted(self): np.random.seed(12348) n_dm = 4 dm = np.random.uniform(-2.0, 2.0, (n_dm, mol_sph.nao, mol_sph.nao)) @@ -274,7 +274,7 @@ def test_int1e_grids_density_contracted_sph_asymmetric(self): assert isinstance(test_int1e_dot_D, cp.ndarray) cp.testing.assert_allclose(ref_int1e_dot_D, test_int1e_dot_D, atol = density_contraction_threshold) - def test_int1e_grids_charge_contracted_sph(self): + def test_int1e_grids_multiple_charge_contracted(self): np.random.seed(12348) n_charges = 4 charges = np.random.uniform(-2.0, 2.0, (n_charges, grid_points.shape[0])) diff --git a/gpu4pyscf/qmmm/chelpg.py b/gpu4pyscf/qmmm/chelpg.py index c0d44af7..c667fdd7 100644 --- a/gpu4pyscf/qmmm/chelpg.py +++ b/gpu4pyscf/qmmm/chelpg.py @@ -99,7 +99,6 @@ def tau_f(R, Rcut, Roff): r_pX = np.delete(r_pX, idx, axis=1) gridcoords = np.delete(gridcoords, idx, axis=0) - ngrids = gridcoords.shape[0] r_pX = cupy.array(r_pX) r_pX_potential = 1/r_pX potential_real = cupy.dot(cupy.array(mf.mol.atom_charges()), r_pX_potential)