def test_pol_embed_scf(self):
mol = gto.Mole()
mol.atom = '''
C 8.64800 1.07500 -1.71100
C 9.48200 0.43000 -0.80800
C 9.39600 0.75000 0.53800
C 8.48200 1.71200 0.99500
C 7.65300 2.34500 0.05500
C 7.73200 2.03100 -1.29200
H 10.18300 -0.30900 -1.16400
H 10.04400 0.25200 1.24700
H 6.94200 3.08900 0.38900
H 7.09700 2.51500 -2.01800
N 8.40100 2.02500 2.32500
N 8.73400 0.74100 -3.12900
O 7.98000 1.33100 -3.90100
O 9.55600 -0.11000 -3.46600
H 7.74900 2.71100 2.65200
H 8.99100 1.57500 2.99500
'''
mol.basis = "STO-3G"
mol.build()
pe_options = cppe.PeOptions()
pe_options.potfile = os.path.join(dname, "pna_6w.potential")
print(pe_options.potfile)
pe = pol_embed.PolEmbed(mol, pe_options)
mf = solvent.PE(scf.RHF(mol), pe)
mf.conv_tol = 1e-10
mf.kernel()
ref_pe_energy = -0.03424830892844
ref_scf_energy = -482.9411084900
assert_allclose(ref_pe_energy, mf.with_solvent.e, atol=1e-6)
assert_allclose(ref_scf_energy, mf.e_tot, atol=1e-6)
def PE(method_or_mol, solvent_obj, dm=None):
'''Initialize polarizable embedding model.
Args:
method_or_mol (pyscf method object or gto.Mole object)
If method_or_mol is gto.Mole object, this function returns a
PolEmbed object constructed with this Mole object.
solvent_obj (PolEmbed object or cppe.PeOptions object or str)
If solvent_obj is an object of PolEmbed class, the PE-enabled
method will be created using solvent_obj.
If solvent_obj is cppe.PeOptions or str, an PolEmbed object will
be created first with the solvent_obj, on top of which PE-enabled
method will be created.
Examples:
>>> pe_options = cppe.PeOptions()
>>> pe_options.potfile = "pyframe.pot"
>>> mf = PE(scf.RHF(mol), pe_options)
>>> mf.kernel()
'''
from pyscf.solvent import pol_embed
from pyscf import gto, scf, mcscf, tdscf
if isinstance(method_or_mol, gto.mole.Mole):
return pol_embed.PolEmbed(method_or_mol, solvent_obj)
elif isinstance(method_or_mol, scf.hf.SCF):
return pol_embed.pe_for_scf(method_or_mol, solvent_obj, dm)
elif isinstance(method_or_mol, mcscf.mc1step.CASSCF):
return pol_embed.pe_for_casscf(method_or_mol, solvent_obj, dm)
elif isinstance(method_or_mol, mcscf.casci.CASCI):
return pol_embed.pe_for_casci(method_or_mol, solvent_obj, dm)
elif isinstance(method_or_mol, (tdscf.rhf.TDA, tdscf.rhf.TDHF)):
return pol_embed.pe_for_tdscf(method_or_mol, solvent_obj, dm)
else:
return pol_embed.pe_for_post_scf(method_or_mol, solvent_obj, dm)
H 42.475000 49.165000 42.501000 H 40.832000 44.272000 44.125000 H 40.325000 42.016000 43.331000 H 44.291000 44.409000 41.560000 H 45.508000 40.786000 39.175000 H 43.151000 37.062000 37.180000 H 40.929000 35.954000 37.704000 H 39.378000 37.062000 39.158000 H 40.246000 38.878000 40.859000 """ mol.basis = "6-31G*" mol.build() pe_options = cppe.PeOptions() pe_options.do_diis = True pe_options.potfile = "nilered_in_blg_1000WAT.pot" pe = pol_embed.PolEmbed(mol, pe_options) pe.verbose = 4 lib.num_threads(32) mf = solvent.PE(scf.RKS(mol), pe) mf.xc = "camb3lyp" mf._numint.libxc = xcfun mf.conv_tol = 1e-8 mf.verbose = 4 mf.kernel() print(mf._pol_embed.cppe_state.summary_string) td = TDA(mf) td.verbose = 5