def get_veff(ks, cell=None, dm=None, dm_last=0, vhf_last=0, hermi=1,
kpts=None, kpts_band=None):
"""
Coulomb + XC functional + (Hubbard - double counting) for KUKSpU.
"""
if cell is None: cell = ks.cell
if dm is None: dm = ks.make_rdm1()
if kpts is None: kpts = ks.kpts
# J + V_xc
vxc = kuks.get_veff(ks, cell=cell, dm=dm, dm_last=dm_last,
vhf_last=vhf_last, hermi=hermi, kpts=kpts,
kpts_band=kpts_band)
# V_U
C_ao_lo = ks.C_ao_lo
ovlp = ks.get_ovlp()
nkpts = len(kpts)
nlo = C_ao_lo.shape[-1]
rdm1_lo = np.zeros((2, nkpts, nlo, nlo), dtype=np.complex128)
for s in range(2):
for k in range(nkpts):
C_inv = np.dot(C_ao_lo[s, k].conj().T, ovlp[k])
rdm1_lo[s, k] = mdot(C_inv, dm[s][k], C_inv.conj().T)
E_U = 0.0
weight = 1.0 / nkpts
logger.info(ks, "-" * 79)
with np.printoptions(precision=5, suppress=True, linewidth=1000):
for idx, val, lab in zip(ks.U_idx, ks.U_val, ks.U_lab):
lab_string = " "
for l in lab:
lab_string += "%9s" %(l.split()[-1])
lab_sp = lab[0].split()
logger.info(ks, "local rdm1 of atom %s: ",
" ".join(lab_sp[:2]) + " " + lab_sp[2][:2])
U_mesh = np.ix_(idx, idx)
for s in range(2):
P_loc = 0.0
for k in range(nkpts):
S_k = ovlp[k]
C_k = C_ao_lo[s, k][:, idx]
P_k = rdm1_lo[s, k][U_mesh]
SC = np.dot(S_k, C_k)
vxc[s, k] += mdot(SC, (np.eye(P_k.shape[-1]) - P_k * 2.0)
* (val * 0.5), SC.conj().T)
E_U += (val * 0.5) * (P_k.trace() - np.dot(P_k, P_k).trace())
P_loc += P_k
P_loc = P_loc.real / nkpts
logger.info(ks, "spin %s\n%s\n%s", s, lab_string, P_loc)
logger.info(ks, "-" * 79)
E_U *= weight
if E_U.real < 0.0 and all(np.asarray(ks.U_val) > 0):
logger.warn(ks, "E_U (%s) is negative...", E_U.real)
vxc = lib.tag_array(vxc, E_U=E_U)
return vxc
def get_veff(ks, cell=None, dm=None, dm_last=0, vhf_last=0, hermi=1,
kpts=None, kpts_band=None):
if getattr(dm, 'mo_coeff', None) is not None:
mo_coeff = dm.mo_coeff
mo_occ_a = [(x > 0).astype(np.double) for x in dm.mo_occ]
mo_occ_b = [(x ==2).astype(np.double) for x in dm.mo_occ]
dm = lib.tag_array(dm, mo_coeff=(mo_coeff,mo_coeff),
mo_occ=(mo_occ_a,mo_occ_b))
return kuks.get_veff(ks, cell, dm, dm_last, vhf_last, hermi, kpts, kpts_band)
def get_veff(ks, cell=None, dm=None, dm_last=0, vhf_last=0, hermi=1,
kpts=None, kpts_band=None):
if getattr(dm, 'mo_coeff', None) is not None:
mo_coeff = dm.mo_coeff
mo_occ_a = [(x > 0).astype(np.double) for x in dm.mo_occ]
mo_occ_b = [(x ==2).astype(np.double) for x in dm.mo_occ]
dm = lib.tag_array(dm, mo_coeff=(mo_coeff,mo_coeff),
mo_occ=(mo_occ_a,mo_occ_b))
return kuks.get_veff(ks, cell, dm, dm_last, vhf_last, hermi, kpts, kpts_band)
