From 19acf4d1f6b19351c1eb21c0a0608ca71d2f21c6 Mon Sep 17 00:00:00 2001 From: Henry Wang Date: Fri, 3 Jan 2025 12:11:48 +0800 Subject: [PATCH] Small mistake --- gpu4pyscf/solvent/hessian/pcm.py | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/gpu4pyscf/solvent/hessian/pcm.py b/gpu4pyscf/solvent/hessian/pcm.py index 8511d44e..28f66c52 100644 --- a/gpu4pyscf/solvent/hessian/pcm.py +++ b/gpu4pyscf/solvent/hessian/pcm.py @@ -281,14 +281,14 @@ def append_dDT_dot_q(dD, q, output, atmlst, gridslice): for i_xyz in range(3): dV_on_molecule_dx[i_atom, i_xyz, :, :] += int1e_grids(mol, grid_coords, charges = dqdx[i_atom, i_xyz, :], direct_scf_tol = 1e-14, charge_exponents = charge_exp**2) - elif pcmobj.method.upper() in ['IEF-PCM', 'IEFPCM', 'SS(V)PE', 'SMD']: + elif pcmobj.method.upper() in ['IEF-PCM', 'IEFPCM', 'SMD']: dF, dA = get_dF_dA(pcmobj.surface) dSii = get_dSii(pcmobj.surface, dF) dF = None dD, dS = get_dD_dS(pcmobj.surface, with_D=True, with_S=True) - # dR = f_eps/(2*pi) * (dD*A + D*dA), + # 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_eps_over_2pi = f_epsilon/(2.0*PI)