def oep_hess(jCa,
orb_Ea,
size,
NOrb,
NAlpha=None,
mo_occ=None,
smear=0.0,
sym_tab=None):
mo_coeff = np.reshape(jCa, (NOrb * NOrb), 'F')
hess = np.ndarray((size, size), dtype=float, order='F')
nthread = lib.num_threads()
e_tol = 1e-4
occ_tol = 1e-8 #this should be small enough?
t0 = tools.time0()
if smear < 1e-8:
if NAlpha is None:
raise ValueError("NAlpha has to be set")
libhess.calc_hess_dm_fast(hess.ctypes.data_as(ctypes.c_void_p), \
mo_coeff.ctypes.data_as(ctypes.c_void_p), orb_Ea.ctypes.data_as(ctypes.c_void_p), \
ctypes.c_int(size), ctypes.c_int(NOrb), ctypes.c_int(NAlpha), ctypes.c_int(nthread))
else:
if mo_occ is None:
raise ValueError("mo_occ has to be set")
libhess.calc_hess_dm_fast_frac(hess.ctypes.data_as(ctypes.c_void_p), \
mo_coeff.ctypes.data_as(ctypes.c_void_p), orb_Ea.ctypes.data_as(ctypes.c_void_p), \
mo_occ.ctypes.data_as(ctypes.c_void_p),\
ctypes.c_int(size), ctypes.c_int(NOrb), ctypes.c_int(nthread),\
ctypes.c_double(smear), ctypes.c_double(e_tol), ctypes.c_double(occ_tol))
#tools.MatPrint(hess,"hess")
t1 = tools.timer("hessian construction", t0)
#if sym_tab is not None:
# return symmtrize_hess(hess,sym_tab,size)
return hess
boundary_atoms2[8:14] = -1
Ne_frag = 58
aoslice = mol.aoslice_by_atom()
impurities = np.zeros([mol.nao_nr()], dtype=int)
for i in range(natoms):
if (impAtom[i] == 1):
impurities[aoslice[i, 2]:aoslice[i, 3]] = 1
params = oep.OEPparams(algorithm='split',
opt_method='L-BFGS-B',
diffP_tol=1e-4,
outer_maxit=40)
params.options['ftol'] = 1e-10
params.options['gtol'] = 1e-4
params.options['maxiter'] = 100
params.options['svd_thresh'] = 1e-2
umat = None
umat = np.load("umat_guess.npy")
theDMFET = sdmfet.DMFET( mf, mol_frag, mol_env,myInts,impurities, impAtom, Ne_frag, \
boundary_atoms=boundary_atoms, boundary_atoms2=boundary_atoms2,\
umat = umat, dim_imp =None, dim_bath=None, dim_big =None, smear_sigma = temp, \
oep_params=params,ecw_method='ccsd', mf_method = mf.xc,\
use_umat_ao=False, scf_max_cycle = 100, frac_occ_tol = 1e-4)
umat = theDMFET.embedding_potential()
t1 = tools.timer("total calc time", t0)