def optimizer(self, solver='geometric'):
'''Geometry optimization solver
Kwargs:
solver (string) : geometry optimization solver, can be "geomeTRIC"
(default) or "berny".
'''
if solver.lower() == 'geometric':
from pyscf.geomopt import geometric_solver
return geometric_solver.GeometryOptimizer(self.as_scanner())
elif solver.lower() == 'berny':
from pyscf.geomopt import berny_solver
return berny_solver.GeometryOptimizer(self.as_scanner())
else:
raise RuntimeError('Unknown geometry optimization solver %s' % solver)
def optimize(mf, callback=None, max_cycle=50, check_conv=True):
opt = geometric_solver.GeometryOptimizer(mf)
opt.params = geomeTRIC_params
if callable(callback):
opt.callback = functools.partial(callback, solver="geomeTRIC")
opt.max_cycle = max_cycle
opt.kernel()
if check_conv and not opt.converged:
mf.stdout.write('geomeTRIC is not converged. Switch to berny solver\n')
mf.mol = opt.mol
opt = berny_solver.GeometryOptimizer(mf)
opt.params = berny_params
if callable(callback):
opt.callback = functools.partial(callback, solver="berny")
opt.max_cycle = max_cycle
opt.kernel()
if check_conv and not opt.converged:
raise RuntimeError('geomopt not converged')
return opt
def test_optimize_high_cost(self):
mol = gto.M(
atom = [
['H',( 0.000000, 2.484212, 0.000000)],
['H',( 0.000000, -2.484212, 0.000000)],
['H',( 2.151390, 1.242106, 0.000000)],
['H',( -2.151390, -1.242106, 0.000000)],
['H',( -2.151390, 1.242106, 0.000000)],
['H',( 2.151390, -1.242106, 0.000000)],
['C',( 0.000000, 1.396792, 0.000000)],
['C',( 0.000000, -1.396792, 0.000000)],
['C',( 1.209657, 0.698396, 0.000000)],
['C',( -1.209657, -0.698396, 0.000000)],
['C',( -1.209657, 0.698396, 0.000000)],
['C',( 1.209657, -0.698396, 0.000000)], ],
symmetry = True,
)
mf = scf.RHF(mol)
sol = geometric_solver.GeometryOptimizer(mf)
sol.max_cycle = 5
sol.kernel()
self.assertTrue(sol.converged)