-
Notifications
You must be signed in to change notification settings - Fork 16
Commit
This commit does not belong to any branch on this repository, and may belong to a fork outside of the repository.
- Loading branch information
Showing
15 changed files
with
882 additions
and
104 deletions.
There are no files selected for viewing
This file contains bidirectional Unicode text that may be interpreted or compiled differently than what appears below. To review, open the file in an editor that reveals hidden Unicode characters.
Learn more about bidirectional Unicode characters
This file contains bidirectional Unicode text that may be interpreted or compiled differently than what appears below. To review, open the file in an editor that reveals hidden Unicode characters.
Learn more about bidirectional Unicode characters
Original file line number | Diff line number | Diff line change |
---|---|---|
@@ -0,0 +1,237 @@ | ||
import sys | ||
|
||
from renormalizer import BasisHalfSpin, Op, Quantity, BasisSHO, BasisDummy | ||
from renormalizer.mps.mps import expand_bond_dimension_general | ||
from renormalizer.sbm import ColeDavidsonSDF | ||
from renormalizer.utils.configs import ( | ||
EvolveMethod, | ||
EvolveConfig, | ||
CompressConfig, | ||
CompressCriteria, | ||
) | ||
from renormalizer.utils import constant, log | ||
from renormalizer.utils.log import package_logger as logger | ||
from renormalizer.tn import BasisTree, TreeNodeBasis, TTNS, TTNO | ||
|
||
import numpy as np | ||
|
||
|
||
Ms_str = sys.argv[1] # 8 16 24 32 | ||
initial_str = sys.argv[2] # 1 0 | ||
temperature_str = sys.argv[3] # 000 100 200 300 | ||
|
||
dump_dir = "./" | ||
job_name = f"Ms{Ms_str}_i{initial_str}_temperature{temperature_str}" #################### | ||
log.register_file_output(dump_dir + job_name + ".log", mode="w") | ||
|
||
Ms = int(Ms_str) | ||
|
||
n_ph_mode = 1000 | ||
omega_c = Quantity(500, "cm-1").as_au() | ||
ita = Quantity(2000, "cm-1").as_au() / 2 | ||
beta = 0.5 | ||
upper_limit = Quantity(1, "eV").as_au() * 10 | ||
logger.info(("phonon parameters", omega_c, ita, beta, upper_limit)) | ||
sdf = ColeDavidsonSDF(ita, omega_c, beta, upper_limit) | ||
w, c2 = sdf.Wang1(n_ph_mode) | ||
c = np.sqrt(c2) | ||
logger.info(w) | ||
logger.info(c) | ||
|
||
reno = sdf.reno(w[-1]) | ||
logger.info(f"renormalization constant: {reno}") | ||
|
||
temperature = Quantity(int(temperature_str), "K").to_beta() | ||
logger.info(f"temperature beta: {temperature}") | ||
|
||
n_e_mode = 320 | ||
|
||
beta_e = Quantity(1, "eV").as_au() * reno | ||
alpha_e = Quantity(0.2, "eV").as_au() * reno | ||
v = 0.1 * reno | ||
mu_l = Quantity(v / 2, "eV").as_au() | ||
mu_r = Quantity(-v / 2, "eV").as_au() | ||
|
||
|
||
e_k = np.arange(1, n_e_mode + 1) / (n_e_mode + 1) * 4 * beta_e - 2 * beta_e | ||
rho_e = 1 / (e_k[1] - e_k[0]) | ||
e_k_l = e_k - mu_l | ||
e_k_r = e_k - mu_r | ||
|
||
mode_with_e = [(f"L{i}", e) for i, e in enumerate(e_k_l)] + [(f"R{i}", e) for i, e in enumerate(e_k_r)] | ||
mode_with_e.sort(key=lambda x: x[1]) | ||
logger.info(mode_with_e) | ||
|
||
basis = [] | ||
first_positive = True | ||
for mode, e in mode_with_e: | ||
if e > 0 and first_positive: | ||
first_positive = False | ||
basis.append(BasisHalfSpin("s")) | ||
basis.append(BasisHalfSpin((mode, "p"))) | ||
basis.append(BasisHalfSpin((mode, "q"))) | ||
|
||
dofs = [b.dofs[0] for b in basis] | ||
logger.info(dofs) | ||
s_idx = dofs.index("s") | ||
basis_tree_l = BasisTree.binary_mctdh(basis[:s_idx], dummy_label="EL-dummy") | ||
basis_tree_r = BasisTree.binary_mctdh(basis[s_idx + 1 :], dummy_label="ER-dummy") | ||
|
||
|
||
ham_terms = [] | ||
i_l_terms = [] | ||
i_r_terms = [] | ||
for mode, e in mode_with_e: | ||
if mode[0] == "L": | ||
mu = mu_l | ||
i_terms = i_l_terms | ||
else: | ||
assert mode[0] == "R" | ||
mu = mu_r | ||
i_terms = i_r_terms | ||
|
||
ham_terms.append(Op("+ -", (mode, "p"), e + mu)) | ||
ham_terms.append(Op("+ -", (mode, "q"), -(e + mu))) | ||
v2 = alpha_e**2 / beta_e**2 * np.sqrt(4 * beta_e**2 - (e + mu) ** 2) / 2 / np.pi / rho_e | ||
v = np.sqrt(v2) | ||
theta = np.arctan(np.exp(-temperature * e / 2)) | ||
idx = dofs.index((mode, "p")) | ||
if idx < s_idx: | ||
z_idx = list(range(idx + 1, s_idx)) | ||
else: | ||
assert s_idx < idx | ||
z_idx = list(range(s_idx + 1, idx)) | ||
z_dofs = [dofs[i] for i in z_idx] | ||
op1 = Op( | ||
"+ " + "Z " * len(z_idx) + "-", | ||
[(mode, "p")] + z_dofs + ["s"], | ||
v * np.cos(theta), | ||
) | ||
op2 = Op( | ||
"- " + "Z " * len(z_idx) + "+", | ||
[(mode, "p")] + z_dofs + ["s"], | ||
v * np.cos(theta), | ||
) | ||
idx = dofs.index((mode, "q")) | ||
if idx < s_idx: | ||
z_idx = list(range(idx + 1, s_idx)) | ||
else: | ||
assert s_idx < idx | ||
z_idx = list(range(s_idx + 1, idx)) | ||
z_dofs = [dofs[i] for i in z_idx] | ||
op3 = Op( | ||
"- " + "Z " * len(z_idx) + "-", | ||
[(mode, "q")] + z_dofs + ["s"], | ||
v * np.sin(theta), | ||
) | ||
op4 = Op( | ||
"+ " + "Z " * len(z_idx) + "+", | ||
[(mode, "q")] + z_dofs + ["s"], | ||
v * np.sin(theta), | ||
) | ||
ham_terms.extend([op1, op2, op3, op4]) | ||
# move 1j to expectation | ||
i_terms.extend(op2 - op1 + op4 - op3) | ||
|
||
initial_occupied = initial_str == "1" | ||
|
||
if initial_occupied: | ||
ham_terms.append(Op("+ -", "s", qn=[0, 0], factor=-4 * (c**2 / w**2).sum())) | ||
|
||
# vibrations at last | ||
|
||
# boson energy | ||
for imode in range(n_ph_mode): | ||
op1 = Op(r"p^2", f"v_{imode}_p", factor=0.5, qn=0) | ||
op2 = Op(r"x^2", f"v_{imode}_p", factor=0.5 * w[imode] ** 2, qn=0) | ||
ham_terms.extend([op1, op2]) | ||
op1 = Op(r"p^2", f"v_{imode}_q", factor=-0.5, qn=0) | ||
op2 = Op(r"x^2", f"v_{imode}_q", factor=-0.5 * w[imode] ** 2, qn=0) | ||
ham_terms.extend([op1, op2]) | ||
|
||
theta_array = np.arctanh(np.exp(-w * temperature / 2)) | ||
# system-boson coupling | ||
for imode in range(n_ph_mode): | ||
sys_op = Op("+ -", "s", qn=[0, 0]) | ||
if initial_occupied: | ||
sys_op = sys_op - Op.identity("s") | ||
|
||
theta = theta_array[imode] | ||
op1 = sys_op * Op(r"x", f"v_{imode}_p", factor=2 * c[imode] * np.cosh(theta), qn=[0]) | ||
op2 = sys_op * Op(r"x", f"v_{imode}_q", factor=2 * c[imode] * np.sinh(theta), qn=[0]) | ||
ham_terms.extend(op1 + op2) | ||
|
||
nbas = np.max([16 * c2 / w**3 * np.cosh(theta_array) ** 2, np.ones(n_ph_mode) * 4], axis=0) | ||
nbas = np.round(nbas).astype(int) | ||
nbas = np.min([nbas, np.ones(n_ph_mode) * 512], axis=0) | ||
logger.info(nbas) | ||
basis_list_phonon = [] | ||
for imode in range(n_ph_mode): | ||
basis_list_phonon.append(BasisSHO(f"v_{imode}_p", w[imode], int(nbas[imode]))) | ||
basis_list_phonon.append(BasisSHO(f"v_{imode}_q", w[imode], int(nbas[imode]))) | ||
|
||
labels = np.array([[nbas > Ms], [nbas > Ms]]).T.ravel() | ||
basis_tree_phonon = BasisTree.binary_mctdh( | ||
basis_list_phonon, | ||
contract_primitive=True, | ||
contract_label=labels, | ||
dummy_label="phonon-dummy", | ||
) | ||
node1 = TreeNodeBasis([BasisDummy("dummy")]) | ||
node1.add_child([basis_tree_l.root, basis_tree_r.root]) | ||
node2 = TreeNodeBasis([basis[s_idx]]) | ||
node2.add_child([node1, basis_tree_phonon.root]) | ||
basis_tree = BasisTree(node2) | ||
basis_tree.print(logger.info) | ||
|
||
|
||
# model = Model(basis, ham_terms) | ||
ttno = TTNO(basis_tree, ham_terms) | ||
i_l_mpo = TTNO(basis_tree, i_l_terms) | ||
i_r_mpo = TTNO(basis_tree, i_r_terms) | ||
# n_l_mpo = TTNO(basis_tree, terms=[Op("+ -", f"L{i}") for i in range(n_e_mode)]) | ||
# n_r_mpo = TTNO(basis_tree, terms=[Op("+ -", f"R{i}") for i in range(n_e_mode)]) | ||
n_s_mpo = TTNO(basis_tree, terms=Op("+ -", "s")) | ||
ttno.print_shape(False, logger.info) | ||
i_l_mpo.print_shape(False, logger.info) | ||
i_r_mpo.print_shape(False, logger.info) | ||
# n_r_mpo.print_shape(False, logger.info) | ||
# n_s_mpo.print_shape(False, logger.info) | ||
# 0 - [1, 0] (spin up) means occupation, 1 - [0, 1] (spin down) means unoccupation | ||
# initial condition is taken care of in the Hamiltonian | ||
condition = {dofs[i]: 1 for i in range(len(dofs))} | ||
if initial_occupied: | ||
condition["s"] = 0 | ||
else: | ||
condition["s"] = 1 | ||
|
||
ttns = TTNS(basis_tree, condition=condition) | ||
ttns.compress_config = CompressConfig(CompressCriteria.fixed, max_bonddim=Ms) | ||
ttns = expand_bond_dimension_general(ttns, ttno, ex_mps=None) | ||
ttns.evolve_config = EvolveConfig(EvolveMethod.tdvp_ps) | ||
ttns.print_shape(print_function=logger.info, full=False) | ||
|
||
step = 0.5 * constant.fs2au | ||
# step = 5 | ||
nsteps = 200 | ||
au2muA = 6.623618237510e3 | ||
i = 0 | ||
current_list = [] | ||
while True: | ||
i_l = (1j * ttns.expectation(i_l_mpo)).real | ||
i_r = (1j * ttns.expectation(i_r_mpo)).real | ||
# n_l = mps.expectation(n_l_mpo) | ||
# n_r = mps.expectation(n_r_mpo) | ||
n_s = ttns.expectation(n_s_mpo) | ||
logger.info((i, ttns.bond_dims)) | ||
current = (i_r - i_l) / 2 * au2muA | ||
# logger.info((n_l, n_r, n_s, i_l*au2muA, i_r*au2muA, current)) | ||
logger.info((n_s, i_l * au2muA, i_r * au2muA, current)) | ||
current_list.append(current) | ||
i += 1 | ||
if i == nsteps: | ||
break | ||
if i > 0: | ||
ttns.evolve_config = EvolveConfig(EvolveMethod.tdvp_ps) | ||
ttns = ttns.evolve(ttno, step) | ||
logger.info(current_list) |
Oops, something went wrong.