def _get_vxc_deriv2(hessobj, mo_coeff, mo_occ, max_memory):
mol = hessobj.mol
mf = hessobj.base
if hessobj.grids is not None:
grids = hessobj.grids
else:
grids = mf.grids
if grids.coords is None:
grids.build(with_non0tab=True)
nao, nmo = mo_coeff[0].shape
ni = mf._numint
xctype = ni._xc_type(mf.xc)
aoslices = mol.aoslice_by_atom()
shls_slice = (0, mol.nbas)
ao_loc = mol.ao_loc_nr()
dm0a, dm0b = mf.make_rdm1(mo_coeff, mo_occ)
vmata = numpy.zeros((mol.natm,3,3,nao,nao))
vmatb = numpy.zeros((mol.natm,3,3,nao,nao))
ipipa = numpy.zeros((3,3,nao,nao))
ipipb = numpy.zeros((3,3,nao,nao))
if xctype == 'LDA':
ao_deriv = 1
for ao, mask, weight, coords \
in ni.block_loop(mol, grids, nao, ao_deriv, max_memory):
rhoa = ni.eval_rho2(mol, ao[0], mo_coeff[0], mo_occ[0], mask, xctype)
rhob = ni.eval_rho2(mol, ao[0], mo_coeff[1], mo_occ[1], mask, xctype)
vxc, fxc = ni.eval_xc(mf.xc, (rhoa,rhob), 1, deriv=2)[1:3]
vrho = vxc[0]
u_u, u_d, d_d = fxc[0].T
aow = numpy.einsum('xpi,p->xpi', ao[1:4], weight*vrho[:,0])
rks_hess._d1d2_dot_(ipipa, mol, aow, ao[1:4], mask, ao_loc, False)
aow = numpy.einsum('xpi,p->xpi', ao[1:4], weight*vrho[:,1])
rks_hess._d1d2_dot_(ipipb, mol, aow, ao[1:4], mask, ao_loc, False)
ao_dm0a = numint._dot_ao_dm(mol, ao[0], dm0a, mask, shls_slice, ao_loc)
ao_dm0b = numint._dot_ao_dm(mol, ao[0], dm0b, mask, shls_slice, ao_loc)
for ia in range(mol.natm):
p0, p1 = aoslices[ia][2:]
# *2 for \nabla|ket> in rho1
rho1a = numpy.einsum('xpi,pi->xp', ao[1:,:,p0:p1], ao_dm0a[:,p0:p1]) * 2
rho1b = numpy.einsum('xpi,pi->xp', ao[1:,:,p0:p1], ao_dm0b[:,p0:p1]) * 2
wv = u_u * rho1a + u_d * rho1b
wv *= weight
# aow ~ rho1 ~ d/dR1
aow = numpy.einsum('pi,xp->xpi', ao[0], wv)
rks_hess._d1d2_dot_(vmata[ia], mol, ao[1:4], aow, mask, ao_loc, False)
wv = u_d * rho1a + d_d * rho1b
wv *= weight
aow = numpy.einsum('pi,xp->xpi', ao[0], wv)
rks_hess._d1d2_dot_(vmatb[ia], mol, ao[1:4], aow, mask, ao_loc, False)
ao_dm0a = ao_dm0b = aow = None
for ia in range(mol.natm):
p0, p1 = aoslices[ia][2:]
vmata[ia,:,:,:,p0:p1] += ipipa[:,:,:,p0:p1]
vmatb[ia,:,:,:,p0:p1] += ipipb[:,:,:,p0:p1]
elif xctype == 'GGA':
ao_deriv = 2
for ao, mask, weight, coords \
in ni.block_loop(mol, grids, nao, ao_deriv, max_memory):
rhoa = ni.eval_rho2(mol, ao[:4], mo_coeff[0], mo_occ[0], mask, xctype)
rhob = ni.eval_rho2(mol, ao[:4], mo_coeff[1], mo_occ[1], mask, xctype)
vxc, fxc = ni.eval_xc(mf.xc, (rhoa,rhob), 1, deriv=2)[1:3]
wva, wvb = numint._uks_gga_wv0((rhoa,rhob), vxc, weight)
aow = rks_grad._make_dR_dao_w(ao, wva)
rks_hess._d1d2_dot_(ipipa, mol, aow, ao[1:4], mask, ao_loc, False)
aow = rks_grad._make_dR_dao_w(ao, wvb)
rks_hess._d1d2_dot_(ipipb, mol, aow, ao[1:4], mask, ao_loc, False)
ao_dm0a = [numint._dot_ao_dm(mol, ao[i], dm0a, mask, shls_slice, ao_loc)
for i in range(4)]
ao_dm0b = [numint._dot_ao_dm(mol, ao[i], dm0b, mask, shls_slice, ao_loc)
for i in range(4)]
for ia in range(mol.natm):
wva = dR_rho1a = rks_hess._make_dR_rho1(ao, ao_dm0a, ia, aoslices)
wvb = dR_rho1b = rks_hess._make_dR_rho1(ao, ao_dm0b, ia, aoslices)
wva[0], wvb[0] = numint._uks_gga_wv1((rhoa,rhob), (dR_rho1a[0],dR_rho1b[0]), vxc, fxc, weight)
wva[1], wvb[1] = numint._uks_gga_wv1((rhoa,rhob), (dR_rho1a[1],dR_rho1b[1]), vxc, fxc, weight)
wva[2], wvb[2] = numint._uks_gga_wv1((rhoa,rhob), (dR_rho1a[2],dR_rho1b[2]), vxc, fxc, weight)
aow = rks_grad._make_dR_dao_w(ao, wva[0])
rks_grad._d1_dot_(vmata[ia,0], mol, aow, ao[0], mask, ao_loc, True)
aow = rks_grad._make_dR_dao_w(ao, wva[1])
rks_grad._d1_dot_(vmata[ia,1], mol, aow, ao[0], mask, ao_loc, True)
aow = rks_grad._make_dR_dao_w(ao, wva[2])
rks_grad._d1_dot_(vmata[ia,2], mol, aow, ao[0], mask, ao_loc, True)
aow = numpy.einsum('npi,Xnp->Xpi', ao[:4], wva)
rks_hess._d1d2_dot_(vmata[ia], mol, ao[1:4], aow, mask, ao_loc, False)
aow = rks_grad._make_dR_dao_w(ao, wvb[0])
rks_grad._d1_dot_(vmatb[ia,0], mol, aow, ao[0], mask, ao_loc, True)
aow = rks_grad._make_dR_dao_w(ao, wvb[1])
rks_grad._d1_dot_(vmatb[ia,1], mol, aow, ao[0], mask, ao_loc, True)
aow = rks_grad._make_dR_dao_w(ao, wvb[2])
rks_grad._d1_dot_(vmatb[ia,2], mol, aow, ao[0], mask, ao_loc, True)
aow = numpy.einsum('npi,Xnp->Xpi', ao[:4], wvb)
rks_hess._d1d2_dot_(vmatb[ia], mol, ao[1:4], aow, mask, ao_loc, False)
ao_dm0a = ao_dm0b = aow = None
for ia in range(mol.natm):
p0, p1 = aoslices[ia][2:]
vmata[ia,:,:,:,p0:p1] += ipipa[:,:,:,p0:p1]
vmata[ia,:,:,:,p0:p1] += ipipa[:,:,p0:p1].transpose(1,0,3,2)
vmatb[ia,:,:,:,p0:p1] += ipipb[:,:,:,p0:p1]
vmatb[ia,:,:,:,p0:p1] += ipipb[:,:,p0:p1].transpose(1,0,3,2)
elif xctype == 'MGGA':
raise NotImplementedError('meta-GGA')
return vmata, vmatb
def _get_vxc_deriv2(hessobj, mo_coeff, mo_occ, max_memory):
mol = hessobj.mol
mf = hessobj.base
if hessobj.grids is not None:
grids = hessobj.grids
else:
grids = mf.grids
if grids.coords is None:
grids.build(with_non0tab=True)
nao, nmo = mo_coeff[0].shape
ni = mf._numint
xctype = ni._xc_type(mf.xc)
aoslices = mol.aoslice_by_atom()
shls_slice = (0, mol.nbas)
ao_loc = mol.ao_loc_nr()
dm0a, dm0b = mf.make_rdm1(mo_coeff, mo_occ)
vmata = numpy.zeros((mol.natm,3,3,nao,nao))
vmatb = numpy.zeros((mol.natm,3,3,nao,nao))
ipipa = numpy.zeros((3,3,nao,nao))
ipipb = numpy.zeros((3,3,nao,nao))
if xctype == 'LDA':
ao_deriv = 1
for ao, mask, weight, coords \
in ni.block_loop(mol, grids, nao, ao_deriv, max_memory):
rhoa = ni.eval_rho2(mol, ao[0], mo_coeff[0], mo_occ[0], mask, xctype)
rhob = ni.eval_rho2(mol, ao[0], mo_coeff[1], mo_occ[1], mask, xctype)
vxc, fxc = ni.eval_xc(mf.xc, (rhoa,rhob), 1, deriv=2)[1:3]
vrho = vxc[0]
u_u, u_d, d_d = fxc[0].T
aow = numpy.einsum('xpi,p->xpi', ao[1:4], weight*vrho[:,0])
rks_hess._d1d2_dot_(ipipa, mol, aow, ao[1:4], mask, ao_loc, False)
aow = numpy.einsum('xpi,p->xpi', ao[1:4], weight*vrho[:,1])
rks_hess._d1d2_dot_(ipipb, mol, aow, ao[1:4], mask, ao_loc, False)
ao_dm0a = numint._dot_ao_dm(mol, ao[0], dm0a, mask, shls_slice, ao_loc)
ao_dm0b = numint._dot_ao_dm(mol, ao[0], dm0b, mask, shls_slice, ao_loc)
for ia in range(mol.natm):
p0, p1 = aoslices[ia][2:]
# *2 for \nabla|ket> in rho1
rho1a = numpy.einsum('xpi,pi->xp', ao[1:,:,p0:p1], ao_dm0a[:,p0:p1]) * 2
rho1b = numpy.einsum('xpi,pi->xp', ao[1:,:,p0:p1], ao_dm0b[:,p0:p1]) * 2
wv = u_u * rho1a + u_d * rho1b
wv *= weight
# aow ~ rho1 ~ d/dR1
aow = numpy.einsum('pi,xp->xpi', ao[0], wv)
rks_hess._d1d2_dot_(vmata[ia], mol, ao[1:4], aow, mask, ao_loc, False)
wv = u_d * rho1a + d_d * rho1b
wv *= weight
aow = numpy.einsum('pi,xp->xpi', ao[0], wv)
rks_hess._d1d2_dot_(vmatb[ia], mol, ao[1:4], aow, mask, ao_loc, False)
ao_dm0a = ao_dm0b = aow = None
for ia in range(mol.natm):
p0, p1 = aoslices[ia][2:]
vmata[ia,:,:,:,p0:p1] += ipipa[:,:,:,p0:p1]
vmatb[ia,:,:,:,p0:p1] += ipipb[:,:,:,p0:p1]
elif xctype == 'GGA':
ao_deriv = 2
for ao, mask, weight, coords \
in ni.block_loop(mol, grids, nao, ao_deriv, max_memory):
rhoa = ni.eval_rho2(mol, ao[:4], mo_coeff[0], mo_occ[0], mask, xctype)
rhob = ni.eval_rho2(mol, ao[:4], mo_coeff[1], mo_occ[1], mask, xctype)
vxc, fxc = ni.eval_xc(mf.xc, (rhoa,rhob), 1, deriv=2)[1:3]
wva, wvb = numint._uks_gga_wv0((rhoa,rhob), vxc, weight)
aow = rks_grad._make_dR_dao_w(ao, wva)
rks_hess._d1d2_dot_(ipipa, mol, aow, ao[1:4], mask, ao_loc, False)
aow = rks_grad._make_dR_dao_w(ao, wvb)
rks_hess._d1d2_dot_(ipipb, mol, aow, ao[1:4], mask, ao_loc, False)
ao_dm0a = [numint._dot_ao_dm(mol, ao[i], dm0a, mask, shls_slice, ao_loc)
for i in range(4)]
ao_dm0b = [numint._dot_ao_dm(mol, ao[i], dm0b, mask, shls_slice, ao_loc)
for i in range(4)]
for ia in range(mol.natm):
wva = dR_rho1a = rks_hess._make_dR_rho1(ao, ao_dm0a, ia, aoslices)
wvb = dR_rho1b = rks_hess._make_dR_rho1(ao, ao_dm0b, ia, aoslices)
wva[0], wvb[0] = numint._uks_gga_wv1((rhoa,rhob), (dR_rho1a[0],dR_rho1b[0]), vxc, fxc, weight)
wva[1], wvb[1] = numint._uks_gga_wv1((rhoa,rhob), (dR_rho1a[1],dR_rho1b[1]), vxc, fxc, weight)
wva[2], wvb[2] = numint._uks_gga_wv1((rhoa,rhob), (dR_rho1a[2],dR_rho1b[2]), vxc, fxc, weight)
aow = rks_grad._make_dR_dao_w(ao, wva[0])
rks_grad._d1_dot_(vmata[ia,0], mol, aow, ao[0], mask, ao_loc, True)
aow = rks_grad._make_dR_dao_w(ao, wva[1])
rks_grad._d1_dot_(vmata[ia,1], mol, aow, ao[0], mask, ao_loc, True)
aow = rks_grad._make_dR_dao_w(ao, wva[2])
rks_grad._d1_dot_(vmata[ia,2], mol, aow, ao[0], mask, ao_loc, True)
aow = numpy.einsum('npi,Xnp->Xpi', ao[:4], wva)
rks_hess._d1d2_dot_(vmata[ia], mol, ao[1:4], aow, mask, ao_loc, False)
aow = rks_grad._make_dR_dao_w(ao, wvb[0])
rks_grad._d1_dot_(vmatb[ia,0], mol, aow, ao[0], mask, ao_loc, True)
aow = rks_grad._make_dR_dao_w(ao, wvb[1])
rks_grad._d1_dot_(vmatb[ia,1], mol, aow, ao[0], mask, ao_loc, True)
aow = rks_grad._make_dR_dao_w(ao, wvb[2])
rks_grad._d1_dot_(vmatb[ia,2], mol, aow, ao[0], mask, ao_loc, True)
aow = numpy.einsum('npi,Xnp->Xpi', ao[:4], wvb)
rks_hess._d1d2_dot_(vmatb[ia], mol, ao[1:4], aow, mask, ao_loc, False)
ao_dm0a = ao_dm0b = aow = None
for ia in range(mol.natm):
p0, p1 = aoslices[ia][2:]
vmata[ia,:,:,:,p0:p1] += ipipa[:,:,:,p0:p1]
vmata[ia,:,:,:,p0:p1] += ipipa[:,:,p0:p1].transpose(1,0,3,2)
vmatb[ia,:,:,:,p0:p1] += ipipb[:,:,:,p0:p1]
vmatb[ia,:,:,:,p0:p1] += ipipb[:,:,p0:p1].transpose(1,0,3,2)
elif xctype == 'MGGA':
raise NotImplementedError('meta-GGA')
return vmata, vmatb
def _get_vxc_deriv2(hessobj, mo_coeff, mo_occ, max_memory):
mol = hessobj.mol
mf = hessobj.base
if hessobj.grids is not None:
grids = hessobj.grids
else:
grids = mf.grids
if grids.coords is None:
grids.build(with_non0tab=True)
nao, nmo = mo_coeff[0].shape
ni = mf._numint
xctype = ni._xc_type(mf.xc)
aoslices = mol.aoslice_by_atom()
shls_slice = (0, mol.nbas)
ao_loc = mol.ao_loc_nr()
dm0a, dm0b = mf.make_rdm1(mo_coeff, mo_occ)
vmata = numpy.zeros((mol.natm, 3, 3, nao, nao))
vmatb = numpy.zeros((mol.natm, 3, 3, nao, nao))
ipipa = numpy.zeros((3, 3, nao, nao))
ipipb = numpy.zeros((3, 3, nao, nao))
if xctype == 'LDA':
ao_deriv = 1
for ao, mask, weight, coords \
in ni.block_loop(mol, grids, nao, ao_deriv, max_memory):
rhoa = ni.eval_rho2(mol, ao[0], mo_coeff[0], mo_occ[0], mask,
xctype)
rhob = ni.eval_rho2(mol, ao[0], mo_coeff[1], mo_occ[1], mask,
xctype)
vxc, fxc = ni.eval_xc(mf.xc, (rhoa, rhob), 1, deriv=2)[1:3]
vrho = vxc[0]
u_u, u_d, d_d = fxc[0].T
aow = numpy.einsum('xpi,p->xpi', ao[1:4], weight * vrho[:, 0])
rks_hess._d1d2_dot_(ipipa, mol, aow, ao[1:4], mask, ao_loc, False)
aow = numpy.einsum('xpi,p->xpi', ao[1:4], weight * vrho[:, 1])
rks_hess._d1d2_dot_(ipipb, mol, aow, ao[1:4], mask, ao_loc, False)
ao_dm0a = numint._dot_ao_dm(mol, ao[0], dm0a, mask, shls_slice,
ao_loc)
ao_dm0b = numint._dot_ao_dm(mol, ao[0], dm0b, mask, shls_slice,
ao_loc)
for ia in range(mol.natm):
p0, p1 = aoslices[ia][2:]
# *2 for \nabla|ket> in rho1
rho1a = numpy.einsum('xpi,pi->xp', ao[1:, :, p0:p1],
ao_dm0a[:, p0:p1]) * 2
rho1b = numpy.einsum('xpi,pi->xp', ao[1:, :, p0:p1],
ao_dm0b[:, p0:p1]) * 2
wv = u_u * rho1a + u_d * rho1b
wv *= weight
# aow ~ rho1 ~ d/dR1
aow = numpy.einsum('pi,xp->xpi', ao[0], wv)
rks_hess._d1d2_dot_(vmata[ia], mol, ao[1:4], aow, mask, ao_loc,
False)
wv = u_d * rho1a + d_d * rho1b
wv *= weight
aow = numpy.einsum('pi,xp->xpi', ao[0], wv)
rks_hess._d1d2_dot_(vmatb[ia], mol, ao[1:4], aow, mask, ao_loc,
False)
ao_dm0a = ao_dm0b = aow = None
for ia in range(mol.natm):
p0, p1 = aoslices[ia][2:]
vmata[ia, :, :, :, p0:p1] += ipipa[:, :, :, p0:p1]
vmatb[ia, :, :, :, p0:p1] += ipipb[:, :, :, p0:p1]
elif xctype == 'GGA':
ao_deriv = 2
for ao, mask, weight, coords \
in ni.block_loop(mol, grids, nao, ao_deriv, max_memory):
rhoa = ni.eval_rho2(mol, ao[:4], mo_coeff[0], mo_occ[0], mask,
xctype)
rhob = ni.eval_rho2(mol, ao[:4], mo_coeff[1], mo_occ[1], mask,
xctype)
vxc, fxc = ni.eval_xc(mf.xc, (rhoa, rhob), 1, deriv=2)[1:3]
wva, wvb = numint._uks_gga_wv0((rhoa, rhob), vxc, weight)
aow = rks_grad._make_dR_dao_w(ao, wva)
rks_hess._d1d2_dot_(ipipa, mol, aow, ao[1:4], mask, ao_loc, False)
aow = rks_grad._make_dR_dao_w(ao, wvb)
rks_hess._d1d2_dot_(ipipb, mol, aow, ao[1:4], mask, ao_loc, False)
ao_dm0a = [
numint._dot_ao_dm(mol, ao[i], dm0a, mask, shls_slice, ao_loc)
for i in range(4)
]
ao_dm0b = [
numint._dot_ao_dm(mol, ao[i], dm0b, mask, shls_slice, ao_loc)
for i in range(4)
]
for ia in range(mol.natm):
wva = dR_rho1a = rks_hess._make_dR_rho1(
ao, ao_dm0a, ia, aoslices)
wvb = dR_rho1b = rks_hess._make_dR_rho1(
ao, ao_dm0b, ia, aoslices)
wva[0], wvb[0] = numint._uks_gga_wv1(
(rhoa, rhob), (dR_rho1a[0], dR_rho1b[0]), vxc, fxc, weight)
wva[1], wvb[1] = numint._uks_gga_wv1(
(rhoa, rhob), (dR_rho1a[1], dR_rho1b[1]), vxc, fxc, weight)
wva[2], wvb[2] = numint._uks_gga_wv1(
(rhoa, rhob), (dR_rho1a[2], dR_rho1b[2]), vxc, fxc, weight)
aow = rks_grad._make_dR_dao_w(ao, wva[0])
rks_grad._d1_dot_(vmata[ia, 0], mol, aow, ao[0], mask, ao_loc,
True)
aow = rks_grad._make_dR_dao_w(ao, wva[1])
rks_grad._d1_dot_(vmata[ia, 1], mol, aow, ao[0], mask, ao_loc,
True)
aow = rks_grad._make_dR_dao_w(ao, wva[2])
rks_grad._d1_dot_(vmata[ia, 2], mol, aow, ao[0], mask, ao_loc,
True)
aow = [numint._scale_ao(ao[:4], wva[i, :4]) for i in range(3)]
rks_hess._d1d2_dot_(vmata[ia], mol, ao[1:4], aow, mask, ao_loc,
False)
aow = rks_grad._make_dR_dao_w(ao, wvb[0])
rks_grad._d1_dot_(vmatb[ia, 0], mol, aow, ao[0], mask, ao_loc,
True)
aow = rks_grad._make_dR_dao_w(ao, wvb[1])
rks_grad._d1_dot_(vmatb[ia, 1], mol, aow, ao[0], mask, ao_loc,
True)
aow = rks_grad._make_dR_dao_w(ao, wvb[2])
rks_grad._d1_dot_(vmatb[ia, 2], mol, aow, ao[0], mask, ao_loc,
True)
aow = [numint._scale_ao(ao[:4], wvb[i, :4]) for i in range(3)]
rks_hess._d1d2_dot_(vmatb[ia], mol, ao[1:4], aow, mask, ao_loc,
False)
ao_dm0a = ao_dm0b = aow = None
for ia in range(mol.natm):
p0, p1 = aoslices[ia][2:]
vmata[ia, :, :, :, p0:p1] += ipipa[:, :, :, p0:p1]
vmata[ia, :, :, :, p0:p1] += ipipa[:, :,
p0:p1].transpose(1, 0, 3, 2)
vmatb[ia, :, :, :, p0:p1] += ipipb[:, :, :, p0:p1]
vmatb[ia, :, :, :, p0:p1] += ipipb[:, :,
p0:p1].transpose(1, 0, 3, 2)
elif xctype == 'MGGA':
XX, XY, XZ = 4, 5, 6
YX, YY, YZ = 5, 7, 8
ZX, ZY, ZZ = 6, 8, 9
ao_deriv = 2
for ao, mask, weight, coords \
in ni.block_loop(mol, grids, nao, ao_deriv, max_memory):
rhoa = ni.eval_rho2(mol, ao[:10], mo_coeff[0], mo_occ[0], mask,
xctype)
rhob = ni.eval_rho2(mol, ao[:10], mo_coeff[1], mo_occ[1], mask,
xctype)
vxc, fxc = ni.eval_xc(mf.xc, (rhoa, rhob), 1, deriv=2)[1:3]
wva, wvb = numint._uks_mgga_wv0((rhoa, rhob), vxc, weight)
aow = rks_grad._make_dR_dao_w(ao, wva)
rks_hess._d1d2_dot_(ipipa, mol, aow, ao[1:4], mask, ao_loc, False)
aow = rks_grad._make_dR_dao_w(ao, wvb)
rks_hess._d1d2_dot_(ipipb, mol, aow, ao[1:4], mask, ao_loc, False)
aow = [numint._scale_ao(ao[i], wva[5]) for i in range(4, 10)]
rks_hess._d1d2_dot_(ipipa, mol, [aow[0], aow[1], aow[2]],
[ao[XX], ao[XY], ao[XZ]], mask, ao_loc, False)
rks_hess._d1d2_dot_(ipipa, mol, [aow[1], aow[3], aow[4]],
[ao[YX], ao[YY], ao[YZ]], mask, ao_loc, False)
rks_hess._d1d2_dot_(ipipa, mol, [aow[2], aow[4], aow[5]],
[ao[ZX], ao[ZY], ao[ZZ]], mask, ao_loc, False)
aow = [numint._scale_ao(ao[i], wvb[5]) for i in range(4, 10)]
rks_hess._d1d2_dot_(ipipb, mol, [aow[0], aow[1], aow[2]],
[ao[XX], ao[XY], ao[XZ]], mask, ao_loc, False)
rks_hess._d1d2_dot_(ipipb, mol, [aow[1], aow[3], aow[4]],
[ao[YX], ao[YY], ao[YZ]], mask, ao_loc, False)
rks_hess._d1d2_dot_(ipipb, mol, [aow[2], aow[4], aow[5]],
[ao[ZX], ao[ZY], ao[ZZ]], mask, ao_loc, False)
ao_dm0a = [
numint._dot_ao_dm(mol, ao[i], dm0a, mask, shls_slice, ao_loc)
for i in range(4)
]
ao_dm0b = [
numint._dot_ao_dm(mol, ao[i], dm0b, mask, shls_slice, ao_loc)
for i in range(4)
]
for ia in range(mol.natm):
wva = dR_rho1a = rks_hess._make_dR_rho1(
ao, ao_dm0a, ia, aoslices, xctype)
wvb = dR_rho1b = rks_hess._make_dR_rho1(
ao, ao_dm0b, ia, aoslices, xctype)
wva[0], wvb[0] = numint._uks_mgga_wv1(
(rhoa, rhob), (dR_rho1a[0], dR_rho1b[0]), vxc, fxc, weight)
wva[1], wvb[1] = numint._uks_mgga_wv1(
(rhoa, rhob), (dR_rho1a[1], dR_rho1b[1]), vxc, fxc, weight)
wva[2], wvb[2] = numint._uks_mgga_wv1(
(rhoa, rhob), (dR_rho1a[2], dR_rho1b[2]), vxc, fxc, weight)
aow = rks_grad._make_dR_dao_w(ao, wva[0])
rks_grad._d1_dot_(vmata[ia, 0], mol, aow, ao[0], mask, ao_loc,
True)
aow = rks_grad._make_dR_dao_w(ao, wva[1])
rks_grad._d1_dot_(vmata[ia, 1], mol, aow, ao[0], mask, ao_loc,
True)
aow = rks_grad._make_dR_dao_w(ao, wva[2])
rks_grad._d1_dot_(vmata[ia, 2], mol, aow, ao[0], mask, ao_loc,
True)
aow = [numint._scale_ao(ao[:4], wva[i, :4]) for i in range(3)]
rks_hess._d1d2_dot_(vmata[ia], mol, ao[1:4], aow, mask, ao_loc,
False)
aow = rks_grad._make_dR_dao_w(ao, wvb[0])
rks_grad._d1_dot_(vmatb[ia, 0], mol, aow, ao[0], mask, ao_loc,
True)
aow = rks_grad._make_dR_dao_w(ao, wvb[1])
rks_grad._d1_dot_(vmatb[ia, 1], mol, aow, ao[0], mask, ao_loc,
True)
aow = rks_grad._make_dR_dao_w(ao, wvb[2])
rks_grad._d1_dot_(vmatb[ia, 2], mol, aow, ao[0], mask, ao_loc,
True)
aow = [numint._scale_ao(ao[:4], wvb[i, :4]) for i in range(3)]
rks_hess._d1d2_dot_(vmatb[ia], mol, ao[1:4], aow, mask, ao_loc,
False)
# *2 because wv[5] is scaled by 0.5 in _rks_mgga_wv1
wv = wva[:, 5] * 2
aow = [numint._scale_ao(ao[1], wv[i]) for i in range(3)]
rks_hess._d1d2_dot_(vmata[ia], mol, [ao[XX], ao[XY], ao[XZ]],
aow, mask, ao_loc, False)
aow = [numint._scale_ao(ao[2], wv[i]) for i in range(3)]
rks_hess._d1d2_dot_(vmata[ia], mol, [ao[YX], ao[YY], ao[YZ]],
aow, mask, ao_loc, False)
aow = [numint._scale_ao(ao[3], wv[i]) for i in range(3)]
rks_hess._d1d2_dot_(vmata[ia], mol, [ao[ZX], ao[ZY], ao[ZZ]],
aow, mask, ao_loc, False)
wv = wvb[:, 5] * 2
aow = [numint._scale_ao(ao[1], wv[i]) for i in range(3)]
rks_hess._d1d2_dot_(vmatb[ia], mol, [ao[XX], ao[XY], ao[XZ]],
aow, mask, ao_loc, False)
aow = [numint._scale_ao(ao[2], wv[i]) for i in range(3)]
rks_hess._d1d2_dot_(vmatb[ia], mol, [ao[YX], ao[YY], ao[YZ]],
aow, mask, ao_loc, False)
aow = [numint._scale_ao(ao[3], wv[i]) for i in range(3)]
rks_hess._d1d2_dot_(vmatb[ia], mol, [ao[ZX], ao[ZY], ao[ZZ]],
aow, mask, ao_loc, False)
for ia in range(mol.natm):
p0, p1 = aoslices[ia][2:]
vmata[ia, :, :, :, p0:p1] += ipipa[:, :, :, p0:p1]
vmata[ia, :, :, :, p0:p1] += ipipa[:, :,
p0:p1].transpose(1, 0, 3, 2)
vmatb[ia, :, :, :, p0:p1] += ipipb[:, :, :, p0:p1]
vmatb[ia, :, :, :, p0:p1] += ipipb[:, :,
p0:p1].transpose(1, 0, 3, 2)
return vmata, vmatb