def __func__(vs):
zs = [u.z for u in basis_set]
for (i, v) in zip(opt_index, vs):
zs[i] = v
us = [l2.d0_basis(type(u), u.n, z) for (u, z) in zip(basis_set, zs)]
(val, grad, hess, dum) = val_grad_hess(us, driv, l_op, opt_index)
return (val, grad, hess)
def optimize_partial(init_basis_set, driven_term, l_op,
eps=0.00001, max_iter = 30, opt_index=None):
if(opt_index == None):
return optimize_partial(init_basis_set, driven_term, l_op,
eps=eps, max_iter = max_iter)
conv_q = convergence_q(eps)
res_list = []
basis_set = init_basis_set
for i in range(max_iter):
# compute value, gradient, hessian and other
(v, g, h, data) = val_grad_hess(basis_set, driven_term, l_op,
opt_index = opt_index)
# update
dz_list = la.solve(h, g)
dz_list_full = list_indexed(zip(opt_index, dz_list), len(basis_set))
basis_set = [ l2.d0_basis(type(basis_set[0]), basis.n, basis.z - dz)
for (basis, dz) in zip(basis_set, dz_list_full)]
if conv_q(g, dz_list):
return (True, basis_set, i+1, res_list)
return (False, basis_set, max_iter, max_iter, res_list)
def optimize_simple(init_basis_set, driven_term, l_op, **keyargs):
res_list = []
ns = [u.n for u in init_basis_set]
z0s= [u.z for u in init_basis_set]
bt = type(init_basis_set[0])
def one(zs):
us = [bt(1.0, n, z) for (n, z) in zip(ns, zs)]
(val, grad, hess, data) = val_grad_hess(us, driven_term, l_op)
return (val, grad, hess)
(res_conv, zs_opt, val_opt, grad_opt) = newton(one, z0s, **keyargs)
basis_opt = [l2.d0_basis(bt, n, z) for (n, z) in zip(ns, zs_opt)]
return (res_conv, basis_opt, res_list)
def val_only(us, driv, l_op, opt_index=None):
def make_vec(flag_basis_set, ip):
return np.array([ip(u, driv) if f else 0
for (f, u) in flag_basis_set])
def make_mat(flag_basis_set1, flag_basis_set2, ip):
return np.array([[ip(a, l_op, b) if fa and fb else 0
for (fb, b) in flag_basis_set2]
for (fa, a) in flag_basis_set1])
if opt_index == None:
opt_index = range(len(us))
bt = type(us[0])
us = [(True, l2.d0_basis(bt, u.n, u.z))
for (u, i) in with_index(us)]
a0 = make_vec(us, l2.cip)
A00 = make_mat(us, us, l2.cip)
val = np.dot(a0, la.solve(A00, a0))
return val
def optimize_even_temp(bt, et_num, et_n, et_z0, et_r0, nz0_list, driv, lop, **keyargs):
"""
Inputs
------
et_num : int
number of the even tempered basis
et_n: int
princinple number of the even tempered basis
et_z0: complex
initial guess for first complex orbital exponents of the even-tempered basis
et_r: complex
initial guess for ratio of the even tempered basis
nz_list: [(int, complex)]
principle numbers and initial guess orbital exponents of basis to be optimize
"""
res_list = []
def one(vars):
a = vars[0]
b = vars[1]
et_ns = range(et_num)
zs = [a*b**n for n in et_ns] + list(vars[2:])
ns = [et_n for n in et_ns] + [n for (n, z) in nz0_list]
us = [bt(1.0, n, z) for (n, z) in zip(ns, zs)]
(v0, g0, h0, data) = val_grad_hess(us, driv, lop)
grad = geometric_grad(g0, [a, b], et_num)
hess = geometric_hess(g0, h0, [a, b], et_num)
return (v0, grad, hess)
guess = [et_z0, et_r0] + [z for (n, z) in nz0_list]
(convq, zs_o, val_o, grad_o) = newton(one, guess, **keyargs)
a_o = zs_o[0]
b_o = zs_o[1]
zs_o= zs_o[2:]
n_o = [n for (n, z) in nz0_list]
nz_o = [(et_n, a_o*b_o**k) for k in range(et_num)] +\
[(n, z) for (n, z) in zip(n_o, zs_o)]
basis_o = [l2.d0_basis(bt, n, z) for (n, z) in nz_o]
return (convq, basis_o, res_list)
def val_grad_hess(basis_set, driven_term, l_op, opt_index=None):
""" compute (value,grad,hess) of aA^{-1}a"""
def make_vec(flag_basis_set, ip):
return np.array([ip(u, driven_term) if f else 0
for (f, u) in flag_basis_set])
def make_mat(flag_basis_set1, flag_basis_set2, ip):
return np.array([[ip(a, l_op, b) if fa and fb else 0
for (fb, b) in flag_basis_set2]
for (fa, a) in flag_basis_set1])
if opt_index == None:
opt_index = range(len(basis_set))
bt = type(basis_set[0])
us = [(True, l2.d0_basis(bt, u.n, u.z))
for (u, i) in with_index(basis_set)]
d_us = [(i in opt_index, l2.d1_basis(bt, u.n, u.z))
for (u, i) in with_index(basis_set)]
dd_us = [(i in opt_index, l2.d2_basis(bt, u.n, u.z))
for (u, i) in with_index(basis_set)]
a0 = make_vec(us, l2.cip)
A00 = make_mat(us, us, l2.cip)
a1 = make_vec(d_us, l2.cip)
A10 = make_mat(d_us, us, l2.cip)
a2 = make_vec(dd_us, l2.cip)
A11 = make_mat(d_us, d_us, l2.cip)
A20 = make_mat(dd_us, us, l2.cip)
datas = { 'A00': A00, 'A10':A10, 'A11':A11, 'A20':A20,
'a0':a0, 'a1':a1, 'a2':a2 }
(val, grad, hess) = l_algebra.calc_val_grad_hess_aAm1a(a0, a1, a2, A00, A10, A20, A11)
return (val, grad[opt_index], hess[opt_index].T[opt_index], datas)
def basis(a):
zs = [(a*xi+b)*sigmoid(v, -xi+xth) +
xi *sigmoid(v, +xi-xth)
for xi in xs]
return [l2.d0_basis(bt, n, z) for (n, z) in zip(ns, zs)]
def basis(scale_z):
return [l2.d0_basis(bt, n, z * cond(i in opt_index, scale_z, 1))
for (n, z, i) in zip(ns, zs, range(len(zs)))]
def basis(shift_z):
return [l2.d0_basis(bt, n, z + cond(i in opt_index, shift_z, 0))
for (n, z, i)
in zip(ns, zs, range(len(zs)))]
def basis_scale(basis_set, scale_z, scale_index):
return [l2.d0_basis(type(u), u.n, u.z * cond(i in shift_index, scale_z, 1))
for (u, i)
in with_index(basis_set)]
def basis_shift(basis_set, shift_z, shift_index):
return [l2.d0_basis(type(u), u.n, u.z + cond(i in shift_index, shift_z, 0))
for (u, i)
in with_index(basis_set)]