detopt_data/plot_2xn.py at master · cqsl/detopt_data · GitHub

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from plot_common import *
prefix = 'plots/'
matplotlib.use('Agg')

plt.figure(figsize=(8.8/2.54,6.6/2.54))
plt.subplots_adjust(
    left=0.125,
    right=0.98,
    bottom=0.125,
    top=0.98
)


files_n = []
files_n += list(glob.glob(f'output/normal/n_*.h5'))
files_n += list(glob.glob(f'output/normal/n2-10000-0_*.h5'))

data_n = load(files_n)


markers = ['s', 'D', 'v', 'o', '^']


atom = 'n.xyz'
molecule = 'n2-10000-0.xyz'

basis = 'ccpvdz'
E1 = []
r = []
for k, v in data_n.items():
    if k[0] != molecule or k[1] != basis:
        continue
    E1.append(v['e'].real)
    ndet = k[3]
    r.append(ndet)
E1 = np.array(E1)
r = np.array(r)
perm = np.argsort(r)
r = r[perm]
E1 = E1[perm]

E2 = []
r2 = []
for k, v in data_n.items():
    if k[0] != atom or k[1] != basis:
        continue
    E2.append(v['e'].real)
    ndet = k[3]
    r2.append(ndet)
E2 = np.array(E2)
r2 = np.array(r2)
perm = np.argsort(r2)
r2 = r2[perm]
E2 = E2[perm]

assert np.allclose(r, r2)

plt.xscale('log')

x = r
y = E1-2*E2
plt.ylim(-0.01, 0.13)

plt.plot(x, y, color='k', marker='.', linewidth=1.0)

plt.xlabel(r'$\mathregular{N_D}$')
plt.ylabel(r'$\mathregular{E_{N_2} - 2\, E_N\quad[a.u.]}$')
plt.savefig(prefix+'fig7.pdf')


df_rows = r
df_cols = ['N_2', 'N']
df_data = np.full((len(df_rows), len(df_cols)), None)
df_data[:, 0] = E1
df_data[:, 1] = E2

if True:
    import pandas as pd
    from pathlib import Path

    df = pd.DataFrame(df_data, df_rows, df_cols)
    df.index.name = r"N_D \ molecule"
    path = Path(prefix+"source_data.xlsx")

    with pd.ExcelWriter(path, mode="a" if path.exists() else "w", engine="openpyxl", if_sheet_exists="replace" if path.exists() else None) as writer:
        df.to_excel(writer, sheet_name="fig7", index=True)