diff --git a/pyscf/solvent/grad/smd.py b/pyscf/solvent/grad/smd.py index 59a2b8ae6b..723ef19ae8 100644 --- a/pyscf/solvent/grad/smd.py +++ b/pyscf/solvent/grad/smd.py @@ -52,7 +52,7 @@ def grad_solver(pcmobj, dm): vK_1 = np.linalg.solve(K.T, v_grids) - dF, dA = pcm_grad.get_dD_dSt_dF_dA(pcmobj.surface) + dF, dA = pcm_grad.get_dF_dA(pcmobj.surface) dD, dS, dSii = pcm_grad.get_dD_dS(pcmobj.surface, dF, with_D=True, with_S=True) DA = D*A @@ -71,7 +71,7 @@ def grad_solver(pcmobj, dm): # dR = f_eps/(2*pi) * (dD*A + D*dA), # dK = dS - f_eps/(2*pi) * (dD*A*S + D*dA*S + D*A*dS) f_epsilon = (epsilon - 1.0)/(epsilon + 1.0) - fac = f_epsilon/(2.0*PI) + fac = f_epsilon/(2.0*np.pi) Av = A*v_grids de_dR = 0.5*fac * np.einsum('i,xij,j->ix', vK_1, dD, Av)