def myfunc( subtraj ):
nuclear_traj = subtraj_time_info[subtraj][0]
start_time = subtraj_time_info[subtraj][1]
print("\nsubtraj", subtraj)
print("nuclear trajectory", nuclear_traj)
print("start time =", start_time)
print("end time =", start_time + subtraj_len)
md_time = [ i for i in range( subtraj_len ) ]
md_time = np.array( md_time ) * params["dt"] * units.au2fs
# Obtain the subtrajectory
for i in range(start_time, start_time + subtraj_len):
hvib_mb_subtrajs[ subtraj ].append( hvib_mb[nuclear_traj][i] )
hvib_mixed_sd_subtrajs[ subtraj ].append( hvib_mixed_sd[nuclear_traj][i] )
# Compute properties
mb_energies = compute_state_energies_vs_time( hvib_mb_subtrajs[ subtraj ] )
mb_tnacs = compute_tnacs( hvib_mb_subtrajs[ subtraj ] )
mb_tau, mb_rates = decoherence_times.decoherence_times( hvib_mb_subtrajs[ subtraj ] )
mixed_sd_energies = compute_state_energies_vs_time( hvib_mixed_sd_subtrajs[ subtraj ] )
mixed_sd_tnacs = compute_tnacs( hvib_mixed_sd_subtrajs[ subtraj ] )
mixed_sd_tau, mixed_sd_rates = decoherence_times.decoherence_times( hvib_mixed_sd_subtrajs[ subtraj ] )
plt.figure(num=None, figsize=(3.21, 2.41), dpi=300, edgecolor='black', frameon=True)
plt.subplot(1,1,1)
plt.xlabel('Time, fs', fontsize=10)
plt.ylabel('Energy, eV', fontsize=10)
plt.ylim(0,14)
for mb_index in range( nstates_mb ):
plt.plot(md_time, mb_energies[mb_index]*units.au2ev, label="", linewidth=1)
plt.tight_layout()
plt.savefig("MB_energies_"+str(subtraj)+".png", dpi=300)
plt.figure(num=None, figsize=(3.21, 2.41), dpi=300, edgecolor='black', frameon=True)
plt.subplot(1,1,1)
plt.xlabel("State Index")
plt.ylabel("State Index")
plt.xticks(fontsize=10)
plt.yticks(fontsize=10)
plt.xlim(0,nstates_mb-1)
plt.ylim(0,nstates_mb-1)
plt.xticks(range(0,nstates_mb,2))
plt.yticks(range(0,nstates_mb,2))
plt.imshow( mb_tnacs, cmap='hot', interpolation='nearest', vmin=0, vmax=80)
cb = plt.colorbar(label="meV")
cb.ax.tick_params(labelsize=10)
plt.tight_layout()
plt.savefig("MB_tnacs.png")
plt.figure(num=None, figsize=(3.21, 2.41), dpi=300, edgecolor='black', frameon=True)
plt.subplot(1,1,1)
plt.xlabel('Time, fs', fontsize=10)
plt.ylabel('Energy, eV', fontsize=10)
plt.ylim(0,14)
for sd_index in range( nstates_mixed_sd ):
plt.plot(md_time, mixed_sd_energies[sd_index]*units.au2ev, label="", linewidth=1)
plt.tight_layout()
plt.savefig("SP_Energies_"+str(subtraj)+".png", dpi=300)
plt.figure(num=None, figsize=(3.21, 2.41), dpi=300, edgecolor='black', frameon=True)
plt.subplot(1,1,1)
plt.xlabel("State Index")
plt.ylabel("State Index")
plt.xticks(fontsize=10)
plt.yticks(fontsize=10)
plt.xlim(0,nstates_mixed_sd-1)
plt.ylim(0,nstates_mixed_sd-1)
plt.xticks(range(0,nstates_mixed_sd,5))
plt.yticks(range(0,nstates_mixed_sd,5))
plt.imshow( mixed_sd_tnacs, cmap='hot', interpolation='nearest', vmin=0, vmax=80)
cb = plt.colorbar(label="meV")
cb.ax.tick_params(labelsize=10)
plt.tight_layout()
plt.savefig("SP_tnacs.png")
def myfunc(subtraj):
start_time = subtraj * subtraj_increment
print("\nsubtraj ", subtraj)
print("start time = ", start_time)
print("end time = ", start_time + subtraj_len)
md_time = [i for i in range(subtraj_len)]
md_time = np.array(md_time) * params["dt"] * units.au2fs
# Obtain the subtrajectory
for i in range(start_time, start_time + subtraj_len):
hvib_mb_subtrajs[subtraj].append(hvib_mb[0][i])
hvib_sd_subtrajs[subtraj].append(hvib_sd[0][i])
# Compute mb energy gaps and decoherence times
params["nsteps"] = subtraj_len
params["init_times"] = [0]
tau_mb, rates_mb = decoherence_times.decoherence_times(
hvib_mb_subtrajs[subtraj])
dE_mb = decoherence_times.energy_gaps(hvib_mb_subtrajs[subtraj])
avg_deco_mb = tau_mb * units.au2fs
print("Finished gather data for MD time",
params["init_times"][0] + params["nsteps"], "steps.")
print("Dephasing time between mb states 0 and 1 is:",
tau_mb.get(0, 1) * units.au2fs, "fs")
# Compute sd energy gaps and decoherence times
params["nsteps"] = subtraj_len
params["init_times"] = [0]
tau_sd, rates_sd = decoherence_times.decoherence_times(
hvib_sd_subtrajs[subtraj])
dE_sd = decoherence_times.energy_gaps(hvib_sd_subtrajs[subtraj])
avg_deco_sd = tau_sd * units.au2fs
print("Finished gather data for MD time",
params["init_times"][0] + params["nsteps"], "steps.")
print("Dephasing time between sd states 0 and 1 is:",
tau_sd.get(0, 1) * units.au2fs, "fs")
# Compute mb energies
mb_subtraj_energy = []
params["nstates"] = 31
for mb_index in range(params["nstates"]):
mb_subtraj_energy.append([])
for step in range(params["nsteps"]):
mb_subtraj_energy[mb_index].append(
hvib_mb_subtrajs[subtraj][step].get(mb_index, mb_index).real -
hvib_mb_subtrajs[subtraj][step].get(0, 0).real)
mb_subtraj_energy = np.array(mb_subtraj_energy)
tmp_mb_energies.append(mb_subtraj_energy)
# Compute sd energies
params["nstates"] = 64
sd_subtraj_energy = []
for sd_index in range(params["nstates"]):
sd_subtraj_energy.append([])
for step in range(params["nsteps"]):
sd_subtraj_energy[sd_index].append(
hvib_sd_subtrajs[subtraj][step].get(sd_index, sd_index).real -
hvib_sd_subtrajs[subtraj][step].get(0, 0).real)
sd_subtraj_energy = np.array(sd_subtraj_energy)
tmp_sd_energies.append(sd_subtraj_energy)
###############################################
###############################################
# Now it is time to run the NAMD
params["T"] = 300.0
params["ntraj"] = 250
params["sh_method"] = 1
params["Boltz_opt"] = 1
params["nsteps"] = subtraj_len
params["init_times"] = [0]
istates = [14, 18]
for istate in istates:
params["istate"] = istate # Recall index from 0
### FSSH
params["decoherence_method"] = 0
start = time.time()
# mb fssh
params["outfile"] = "_out_mb_fssh_subtraj_" + str(
subtraj) + "_istate" + str(istate) + ".txt"
params["nstates"] = 31 # total number of mb electronic states
res_mb_fssh = step4.run([hvib_mb_subtrajs[subtraj]], params)
mb_nbra_namd = data_conv.MATRIX2nparray(res_mb_fssh)
tmp_fssh_mb.append(mb_nbra_namd)
mb_hot_energy_fssh = (mb_nbra_namd[:, 95] -
mb_nbra_namd[:, 1]) * units.au2ev
#sys.exit(0)
#sd fssh
params["outfile"] = "_out_sd_fssh_subtraj_" + str(
subtraj) + "_istate" + str(istate) + ".txt"
params["nstates"] = 64 # total number of sd electronic states
res_sd_fssh = step4.run([hvib_sd_subtrajs[subtraj]], params)
sd_nbra_namd = data_conv.MATRIX2nparray(res_sd_fssh)
tmp_fssh_sd.append(sd_nbra_namd)
sd_hot_energy_fssh = (sd_nbra_namd[:, 194] -
sd_nbra_namd[:, 1]) * units.au2ev
end = time.time()
print("Time to run NBRA NAMD = ", end - start)
### IDA
params["decoherence_method"] = 1
start = time.time()
# mb ida
params["outfile"] = "_out_mb_ida_subtraj_" + str(
subtraj) + "_istate" + str(istate) + ".txt"
params["nstates"] = 31 # total number of mb electronic states
res_mb_ida = step4.run([hvib_mb_subtrajs[subtraj]], params)
mb_nbra_namd = data_conv.MATRIX2nparray(res_mb_ida)
tmp_ida_mb.append(mb_nbra_namd)
mb_hot_energy_ida = (mb_nbra_namd[:, 95] -
mb_nbra_namd[:, 1]) * units.au2ev
#sd ida
params["outfile"] = "_out_sd_ida_subtraj_" + str(
subtraj) + "_istate" + str(istate) + ".txt"
params["nstates"] = 64 # total number of sd electronic states
res_sd_ida = step4.run([hvib_sd_subtrajs[subtraj]], params)
sd_nbra_namd = data_conv.MATRIX2nparray(res_sd_ida)
tmp_ida_sd.append(sd_nbra_namd)
sd_hot_energy_ida = (sd_nbra_namd[:, 194] -
sd_nbra_namd[:, 1]) * units.au2ev
end = time.time()
print("Time to run NBRA NAMD = ", end - start)
### mSDM
params["decoherence_method"] = 2
start = time.time()
# mb msdm
params["outfile"] = "_out_mb_msdm_subtraj_" + str(
subtraj) + "_istate" + str(istate) + ".txt"
params["nstates"] = 31 # total number of mb electronic states
res_mb_msdm = step4.run([hvib_mb_subtrajs[subtraj]], params)
mb_nbra_namd = data_conv.MATRIX2nparray(res_mb_msdm)
tmp_msdm_mb.append(mb_nbra_namd)
mb_hot_energy_msdm = (mb_nbra_namd[:, 95] -
mb_nbra_namd[:, 1]) * units.au2ev
#sd msdm
params["outfile"] = "_out_sd_msdm_subtraj_" + str(
subtraj) + "_istate" + str(istate) + ".txt"
params["nstates"] = 64 # total number of sd electronic states
res_sd_msdm = step4.run([hvib_sd_subtrajs[subtraj]], params)
sd_nbra_namd = data_conv.MATRIX2nparray(res_sd_msdm)
tmp_msdm_sd.append(sd_nbra_namd)
sd_hot_energy_msdm = (sd_nbra_namd[:, 194] -
sd_nbra_namd[:, 1]) * units.au2ev
end = time.time()
print("Time to run NBRA NAMD = ", end - start)
plt.figure(num=None,
figsize=(3.21, 2.41),
dpi=300,
edgecolor='black',
frameon=True)
plt.subplot(1, 1, 1)
plt.title('(CdSe)$_{33}$ MB traj' + str(subtraj) + ' istate' +
str(istate) + '',
fontsize=10)
plt.xlabel('Time, fs', fontsize=10)
plt.ylabel('Energy, eV', fontsize=10)
plt.ylim(0, 3.5)
plt.yticks([0, 1, 2, 3])
for sd_index in range(31):
plt.plot(md_time,
mb_subtraj_energy[sd_index] * units.au2ev,
label="",
linewidth=1,
color="gray")
plt.plot(md_time,
mb_hot_energy_fssh,
linewidth=2.5,
color="red",
label="FSSH")
plt.plot(md_time,
mb_hot_energy_ida,
linewidth=2.5,
color="green",
label="IDA")
plt.plot(md_time,
mb_hot_energy_msdm,
linewidth=2.5,
color="blue",
label="mSDM")
plt.tight_layout()
plt.legend(fontsize=8, ncol=3, loc="lower left")
plt.savefig("CdSe33_MB_Dyn_" + str(subtraj) + "_" + str(istate) +
".png",
dpi=300)
plt.figure(num=None,
figsize=(3.21, 2.41),
dpi=300,
edgecolor='black',
frameon=True)
plt.subplot(1, 1, 1)
plt.title('(CdSe)$_{33}$ SP traj' + str(subtraj) + ' istate' +
str(istate) + '',
fontsize=10)
plt.xlabel('Time, fs', fontsize=10)
plt.ylabel('Energy, eV', fontsize=10)
plt.ylim(0, 3.5)
plt.yticks([0, 1, 2, 3])
for sd_index in range(64):
plt.plot(md_time,
sd_subtraj_energy[sd_index] * units.au2ev,
label="",
linewidth=1,
color="gray")
plt.plot(md_time,
sd_hot_energy_fssh,
linewidth=2.5,
color="red",
label="FSSH")
plt.plot(md_time,
sd_hot_energy_ida,
linewidth=2.5,
color="green",
label="IDA")
plt.plot(md_time,
sd_hot_energy_msdm,
linewidth=2.5,
color="blue",
label="mSDM")
plt.tight_layout()
plt.legend(fontsize=8, ncol=3, loc="lower left")
plt.savefig("CdSe33_" + str(subtraj) + "_SP_Dyn_" + str(istate) +
".png",
dpi=300)
def myfunc(subtraj):
nuclear_traj = subtraj_time_info[subtraj][0]
start_time = subtraj_time_info[subtraj][1]
print("\nsubtraj", subtraj)
print("nuclear trajectory", nuclear_traj)
print("start time =", start_time)
print("end time =", start_time + subtraj_len)
md_time = [i for i in range(2000)]
md_time = np.array(md_time) * params["dt"] * units.au2fs
# Obtain the subtrajectory
for i in range(start_time, start_time + subtraj_len):
hvib_mb_subtrajs[subtraj].append(hvib_mb[nuclear_traj][i])
hvib_mixed_sd_subtrajs[subtraj].append(hvib_mixed_sd[nuclear_traj][i])
hvib_elec_sd_subtrajs[subtraj].append(hvib_elec_sd[nuclear_traj][i])
hvib_hole_sd_subtrajs[subtraj].append(hvib_hole_sd[nuclear_traj][i])
# Compute properties
mb_energies = compute_state_energies_vs_time(hvib_mb_subtrajs[subtraj])
mb_tnacs = compute_tnacs(hvib_mb_subtrajs[subtraj])
mb_tau, mb_rates = decoherence_times.decoherence_times(
hvib_mb_subtrajs[subtraj])
mixed_sd_energies = compute_state_energies_vs_time(
hvib_mixed_sd_subtrajs[subtraj])
mixed_sd_tnacs = compute_tnacs(hvib_mixed_sd_subtrajs[subtraj])
mixed_sd_tau, mixed_sd_rates = decoherence_times.decoherence_times(
hvib_mixed_sd_subtrajs[subtraj])
elec_sd_energies = compute_state_energies_vs_time(
hvib_elec_sd_subtrajs[subtraj])
elec_sd_tnacs = compute_tnacs(hvib_elec_sd_subtrajs[subtraj])
elec_sd_tau, elec_sd_rates = decoherence_times.decoherence_times(
hvib_elec_sd_subtrajs[subtraj])
hole_sd_energies = compute_state_energies_vs_time(
hvib_hole_sd_subtrajs[subtraj])
hole_sd_tnacs = compute_tnacs(hvib_hole_sd_subtrajs[subtraj])
hole_sd_tau, hole_sd_rates = decoherence_times.decoherence_times(
hvib_hole_sd_subtrajs[subtraj])
plt.figure(num=None,
figsize=(3.21, 2.41),
dpi=300,
edgecolor='black',
frameon=True)
plt.subplot(1, 1, 1)
plt.title('(CdSe)$_{33}$ Many-body',
fontsize=10) # traj'+str(subtraj)+'', fontsize=10)
plt.xlabel('Time, fs', fontsize=10)
plt.ylabel('Energy, eV', fontsize=10)
plt.ylim(0, 3)
plt.yticks([0, 1, 2, 3])
for mb_index in range(nstates_mb):
plt.plot(md_time,
mb_energies[mb_index] * units.au2ev,
label="",
linewidth=0.5,
color="black")
plt.tight_layout()
plt.savefig("Cd33Se33_mb_Energies_" + str(subtraj) + ".png", dpi=300)
plt.figure(num=None,
figsize=(3.21, 2.41),
dpi=300,
edgecolor='black',
frameon=True)
plt.subplot(1, 1, 1)
plt.title('(CdSe)$_{33}$ MB NACs',
fontsize=10) # traj'+str(subtraj)+'', fontsize=10)
plt.xlabel("Many-body basis")
plt.ylabel("Many-body basis")
plt.xticks(fontsize=10)
plt.yticks(fontsize=10)
plt.xlim(0, nstates_mb - 1)
plt.ylim(0, nstates_mb - 1)
plt.xticks(range(0, nstates_mb, 10))
plt.yticks(range(0, nstates_mb, 10))
plt.imshow(mb_tnacs, cmap='hot', interpolation='nearest', vmin=0, vmax=50)
cb = plt.colorbar(label="meV")
cb.ax.tick_params(labelsize=10)
plt.tight_layout()
plt.savefig("Cd33Se33_mb_tnacs.png")
plt.figure(num=None,
figsize=(3.21, 2.41),
dpi=300,
edgecolor='black',
frameon=True)
plt.subplot(1, 1, 1)
plt.title('(CdSe)$_{33}$ Single-Particle',
fontsize=10) # traj'+str(subtraj)+'', fontsize=10)
plt.xlabel('Time, fs', fontsize=10)
plt.ylabel('Energy, eV', fontsize=10)
plt.ylim(0, 3)
plt.yticks([0, 1, 2, 3])
for sd_index in range(nstates_mixed_sd):
plt.plot(md_time,
mixed_sd_energies[sd_index] * units.au2ev,
label="",
linewidth=0.5,
color="black")
plt.tight_layout()
plt.savefig("Cd33Se33_mixed_sd_Energies_" + str(subtraj) + ".png", dpi=300)
plt.figure(num=None,
figsize=(3.21, 2.41),
dpi=300,
edgecolor='black',
frameon=True)
plt.subplot(1, 1, 1)
plt.title('(CdSe)$_{33}$ SD NACs',
fontsize=10) # traj'+str(subtraj)+'', fontsize=10)
plt.xlabel("Slater determinant basis")
plt.ylabel("Slater determinant basis")
plt.xticks(fontsize=10)
plt.yticks(fontsize=10)
plt.xlim(0, nstates_mixed_sd - 1)
plt.ylim(0, nstates_mixed_sd - 1)
plt.xticks(range(0, nstates_mixed_sd, 10))
plt.yticks(range(0, nstates_mixed_sd, 10))
plt.imshow(mixed_sd_tnacs,
cmap='hot',
interpolation='nearest',
vmin=0,
vmax=50)
cb = plt.colorbar(label="meV")
cb.ax.tick_params(labelsize=10)
plt.tight_layout()
plt.savefig("Cd33Se33_mixed_sd_tnacs.png")
plt.figure(num=None,
figsize=(3.21, 2.41),
dpi=300,
edgecolor='black',
frameon=True)
plt.subplot(1, 1, 1)
plt.title('(CdSe)$_{33}$ e$^{-}$',
fontsize=10) # traj'+str(subtraj)+'', fontsize=10)
plt.xlabel('Time, fs', fontsize=10)
plt.ylabel('Energy, eV', fontsize=10)
plt.ylim(0, 3)
plt.yticks([0, 1, 2, 3])
for sd_index in range(nstates_elec_sd):
plt.plot(md_time,
elec_sd_energies[sd_index] * units.au2ev,
label="",
linewidth=0.5,
color="black")
plt.tight_layout()
plt.savefig("Cd33Se33_elec_sd_Energies_" + str(subtraj) + ".png", dpi=300)
plt.figure(num=None,
figsize=(3.21, 2.41),
dpi=300,
edgecolor='black',
frameon=True)
plt.subplot(1, 1, 1)
plt.title('(CdSe)$_{33}$ e$^{-}$ NACs',
fontsize=10) # traj'+str(subtraj)+'', fontsize=10)
plt.xlabel("H**O \u279E LUMO+N basis")
plt.ylabel("H**O \u279E LUMO+N basis")
plt.xticks(fontsize=10)
plt.yticks(fontsize=10)
plt.xlim(0, nstates_elec_sd - 1)
plt.ylim(0, nstates_elec_sd - 1)
plt.xticks(range(0, nstates_elec_sd, 3))
plt.yticks(range(0, nstates_elec_sd, 3))
plt.imshow(elec_sd_tnacs,
cmap='hot',
interpolation='nearest',
vmin=0,
vmax=50)
cb = plt.colorbar(label="meV")
cb.ax.tick_params(labelsize=10)
plt.tight_layout()
plt.savefig("Cd33Se33_elec_sd_tnacs.png")
plt.figure(num=None,
figsize=(3.21, 2.41),
dpi=300,
edgecolor='black',
frameon=True)
plt.subplot(1, 1, 1)
plt.title('(CdSe)$_{33}$ h$^{+}$',
fontsize=10) # traj'+str(subtraj)+'', fontsize=10)
plt.xlabel('Time, fs', fontsize=10)
plt.ylabel('Energy, eV', fontsize=10)
plt.ylim(0, 3)
plt.yticks([0, 1, 2, 3])
for sd_index in range(nstates_hole_sd):
plt.plot(md_time,
hole_sd_energies[sd_index] * units.au2ev,
label="",
linewidth=0.5,
color="black")
plt.tight_layout()
plt.savefig("Cd33Se33_hole_sd_Energies_" + str(subtraj) + ".png", dpi=300)
plt.figure(num=None,
figsize=(3.21, 2.41),
dpi=300,
edgecolor='black',
frameon=True)
plt.subplot(1, 1, 1)
plt.title('(CdSe)$_{33}$ h$^{+}$ NACs',
fontsize=10) # traj'+str(subtraj)+'', fontsize=10)
plt.xlabel("H**O-N \u279E LUMO basis")
plt.ylabel("H**O-N \u279E LUMO basis")
plt.xticks(fontsize=10)
plt.yticks(fontsize=10)
plt.xlim(0, nstates_hole_sd - 1)
plt.ylim(0, nstates_hole_sd - 1)
plt.xticks(range(0, nstates_hole_sd, 5))
plt.yticks(range(0, nstates_hole_sd, 5))
plt.imshow(hole_sd_tnacs,
cmap='hot',
interpolation='nearest',
vmin=0,
vmax=50)
cb = plt.colorbar(label="meV")
cb.ax.tick_params(labelsize=10)
plt.tight_layout()
plt.savefig("Cd33Se33_hole_sd_tnacs.png")
def myfunc(subtraj):
nuclear_traj = subtraj_time_info[subtraj][0]
start_time = subtraj_time_info[subtraj][1]
print("\nsubtraj", subtraj)
print("nuclear trajectory", nuclear_traj)
print("start time =", start_time)
print("end time =", start_time + subtraj_len)
md_time = [i for i in range(subtraj_len)]
md_time = np.array(md_time) * params["dt"] * units.au2fs
# Obtain the subtrajectory
for i in range(start_time, start_time + subtraj_len):
hvib_mb_subtrajs[subtraj].append(hvib_mb[nuclear_traj][i])
hvib_mixed_sd_subtrajs[subtraj].append(hvib_mixed_sd[nuclear_traj][i])
# Compute properties
mb_energies = compute_state_energies_vs_time(hvib_mb_subtrajs[subtraj])
mb_tnacs = compute_tnacs(hvib_mb_subtrajs[subtraj])
mb_tau, mb_rates = decoherence_times.decoherence_times(
hvib_mb_subtrajs[subtraj])
mixed_sd_energies = compute_state_energies_vs_time(
hvib_mixed_sd_subtrajs[subtraj])
mixed_sd_tnacs = compute_tnacs(hvib_mixed_sd_subtrajs[subtraj])
mixed_sd_tau, mixed_sd_rates = decoherence_times.decoherence_times(
hvib_mixed_sd_subtrajs[subtraj])
print("\nTesting np.mean np.std for mb case")
for state in range(nstates_mb):
s1_energy = np.mean(mb_energies[1])
print("State", state,
np.mean(mb_energies[state] - s1_energy) * units.au2ev)
plt.figure(num=None,
figsize=(3.21, 2.41),
dpi=300,
edgecolor='black',
frameon=True)
plt.subplot(1, 1, 1)
#plt.title('Cubic, MB', fontsize=10) # traj'+str(subtraj)+'', fontsize=10)
plt.title('Cubic', fontsize=10) # traj'+str(subtraj)+'', fontsize=10)
plt.xlabel('Time, fs', fontsize=10)
plt.ylabel('Energy, eV', fontsize=10)
plt.ylim(1.5, 2.8)
plt.yticks([2, 2.8])
for mb_index in range(nstates_mb):
plt.plot(md_time,
mb_energies[mb_index] * units.au2ev,
label="",
linewidth=0.5,
color="black")
plt.tight_layout()
#plt.legend(fontsize=8, ncol=3, loc="lower left")
plt.savefig("CsPbI3_222cubic_mb_Energies_" + str(subtraj) + ".png",
dpi=300)
plt.figure(num=None,
figsize=(3.21, 2.41),
dpi=300,
edgecolor='black',
frameon=True)
plt.subplot(1, 1, 1)
plt.title('Cubic, MB', fontsize=10) # traj'+str(subtraj)+'', fontsize=10)
#plt.xlabel("Many-body basis")
#plt.ylabel("Many-body basis")
plt.xlabel("State Index")
plt.ylabel("State Index")
plt.xticks(fontsize=10)
plt.yticks(fontsize=10)
plt.xlim(0, nstates_mb - 1)
plt.ylim(0, nstates_mb - 1)
plt.xticks(range(0, nstates_mb, 50))
plt.yticks(range(0, nstates_mb, 50))
plt.imshow(mb_tnacs, cmap='hot', interpolation='nearest', vmin=0, vmax=30)
cb = plt.colorbar(label="meV")
cb.ax.tick_params(labelsize=10)
plt.tight_layout()
plt.savefig("CsPbI3_222cubic_mb_tnacs.png")
plt.figure(num=None,
figsize=(3.21, 2.41),
dpi=300,
edgecolor='black',
frameon=True)
plt.subplot(1, 1, 1)
plt.title('Cubic, SP', fontsize=10) # traj'+str(subtraj)+'', fontsize=10)
plt.xlabel('Time, fs', fontsize=10)
plt.ylabel('Energy, eV', fontsize=10)
plt.ylim(1, 3.6)
plt.yticks([1, 2, 3])
for sd_index in range(nstates_mixed_sd):
plt.plot(md_time,
mixed_sd_energies[sd_index] * units.au2ev,
label="",
linewidth=1)
plt.tight_layout()
#plt.legend(fontsize=8, ncol=3, loc="lower left")
plt.savefig("CsPbI3_222cubic_mixed_sd_Energies_" + str(subtraj) + ".png",
dpi=300)
plt.figure(num=None,
figsize=(3.21, 2.41),
dpi=300,
edgecolor='black',
frameon=True)
plt.subplot(1, 1, 1)
plt.title('Cubic, SP', fontsize=10) # traj'+str(subtraj)+'', fontsize=10)
#plt.xlabel("Slater determinant basis")
#plt.ylabel("Slater determinant basis")
plt.xlabel("State Index")
plt.ylabel("State Index")
plt.xticks(fontsize=10)
plt.yticks(fontsize=10)
plt.xlim(0, nstates_mixed_sd - 1)
plt.ylim(0, nstates_mixed_sd - 1)
plt.xticks(range(0, nstates_mixed_sd, 50))
plt.yticks(range(0, nstates_mixed_sd, 50))
plt.imshow(mixed_sd_tnacs,
cmap='hot',
interpolation='nearest',
vmin=0,
vmax=30)
cb = plt.colorbar(label="meV")
cb.ax.tick_params(labelsize=10)
plt.tight_layout()
plt.savefig("CsPbI3_222cubic_mixed_sd_tnacs.png")
