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inter vs super for si
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@Awallace3
Awallace3 committed Jul 12, 2024
1 parent 6fa05e9 commit ec40bee
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Showing 5 changed files with 134 additions and 3 deletions.
5 changes: 3 additions & 2 deletions opt_2b_tt.sh
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Original file line number Diff line number Diff line change
Expand Up @@ -9,8 +9,9 @@ echo "Starting 2B TT super optimization"

echo "Starting 2B TT supra optimization"

python3 -u main.py --level_theories SAPT0_dz_3_IE SAPT0_jdz_3_IE SAPT0_adz_3_IE SAPT0_tz_3_IE SAPT0_mtz_3_IE SAPT0_jtz_3_IE SAPT0_atz_3_IE SAPT_DFT_adz_3_IE SAPT_DFT_atz_3_IE --start_params_d4_key 2B_TT_START6 --supramolecular_TT > out_2b_tt_supra.log
# python3 -u main.py --level_theories SAPT0_dz_3_IE SAPT0_jdz_3_IE SAPT0_adz_3_IE SAPT0_tz_3_IE SAPT0_mtz_3_IE SAPT0_jtz_3_IE SAPT0_atz_3_IE SAPT_DFT_adz_3_IE SAPT_DFT_atz_3_IE --start_params_d4_key 2B_TT_START6 --supramolecular_TT > out_2b_tt_supra.log

echo "Starting 2B BJ supra optimization"

python3 -u main.py --level_theories SAPT0_dz_3_IE SAPT0_jdz_3_IE SAPT0_adz_3_IE SAPT0_tz_3_IE SAPT0_mtz_3_IE SAPT0_jtz_3_IE SAPT0_atz_3_IE SAPT_DFT_adz_3_IE SAPT_DFT_atz_3_IE --start_params_d4_key sadz_OPT --supramolecular_BJ > out_2b_bj_supra.log
# python3 -u main.py --level_theories SAPT0_dz_3_IE SAPT0_jdz_3_IE SAPT0_adz_3_IE SAPT0_tz_3_IE SAPT0_mtz_3_IE SAPT0_jtz_3_IE SAPT0_atz_3_IE SAPT_DFT_adz_3_IE SAPT_DFT_atz_3_IE --start_params_d4_key sadz_OPT --supramolecular_BJ > out_2b_bj_supra.log
python3 -u main.py --level_theories SAPT0_atz_3_IE --start_params_d4_key sadz_OPT --supramolecular_BJ > out_2b_bj_supra.log
6 changes: 5 additions & 1 deletion plot.py
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Original file line number Diff line number Diff line change
Expand Up @@ -13,11 +13,15 @@ def main():
subprocess.call("mv basis_study.pkl plots/basis_study.pkl", shell=True)
df = pd.read_pickle(df_name)
# print(df.columns.values)
df = src.plotting.plot_basis_sets_d4_TT(
df = src.plotting.plot_basis_sets_d4_Inter_vs_Super(
df,
True,
)
return
df = src.plotting.plot_basis_sets_d4_TT(
df,
True,
)
df = src.plotting.plotting_setup(
(df, df_name),
False,
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Binary file added plots/basis_study_d4_zoomed_Inter_vs_Super_dbs_violin.jpeg
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43 changes: 43 additions & 0 deletions src/paramsTable.py
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Expand Up @@ -520,6 +520,49 @@ def paramsDict() -> {}:
[1.0, 0.86761307, 0.71713316, 1.14455592, 0.0],
]
),
# BJ Intermol params
"SAPT0_dz_3_IE_2B_BJ_inter": np.array(
[
[1.0, 0.502908, 0.41418219, 2.01688567, 0.0],
[1.0, 0.502908, 0.41418219, 2.01688567, 0.0],
]
),
"SAPT0_jdz_3_IE_2B_BJ_inter": np.array(
[
[1.0, 0.52963135, 0.63430848, 1.07459024, 0.0],
[1.0, 0.52963135, 0.63430848, 1.07459024, 0.0],
]
),
"SAPT0_adz_3_IE_2B_BJ_inter": np.array(
[
[1.0, 0.56063068, 0.65540802, 1.06422537, 0.0],
[1.0, 0.56063068, 0.65540802, 1.06422537, 0.0],
]
),
"SAPT0_tz_3_IE_2B_BJ_inter": np.array(
[
[1.0, 0.55269449, 0.46180971, 1.95876877, 0.0],
[1.0, 0.55269449, 0.46180971, 1.95876877, 0.0],
]
),
"SAPT0_mtz_3_IE_2B_BJ_inter": np.array(
[
[1.0, 0.7039018716704663, 0.6931612143851339, 1.0935508202692545, 0.0],
[1.0, 0.7039018716704663, 0.6931612143851339, 1.0935508202692545, 0.0],
]
),
"SAPT0_jtz_3_IE_2B_BJ_inter": np.array(
[
[1.0, 0.613031618516029, 0.6845853955414751, 1.0447288048969883, 0.0],
[1.0, 0.613031618516029, 0.6845853955414751, 1.0447288048969883, 0.0],
]
),
"SAPT0_atz_3_IE_2B_BJ_inter": np.array(
[
[1.0, 0.55544447, 0.50749398, 1.76690016, 0.0],
[1.0, 0.55544447, 0.50749398, 1.76690016, 0.0],
]
),
"undamped": [1.0, 1.0, 0.0, 0.0, 0.0],
"sddz": [1.0, 0.76805484, 0.0969723, 3.64297355, 0.0],
"sdz": [1.0, 0.81978749, 0.62812067, 1.43984245, 0.0],
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83 changes: 83 additions & 0 deletions src/plotting.py
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Expand Up @@ -502,6 +502,89 @@ def plot_basis_sets_d4_TT(df, build_df=False, df_out: str = "basis_study", df_na
)
return

def plot_basis_sets_d4_Inter_vs_Super(df, build_df=False, df_out: str = "basis_study", df_name=""):
selected = df_out
df_out = f"plots/{df_out}.pkl"
if build_df:
df = compute_d4_from_opt_params(
df,
bases=[
[
"SAPT0_dz_IE",
"SAPT0_dz_3_IE_BJ_inter",
"SAPT0_dz_3_IE_2B_BJ_inter",
"SAPT0_dz_3_IE",
],
[
"SAPT0_jdz_IE",
"SAPT0_jdz_3_IE_BJ_inter",
"SAPT0_jdz_3_IE_2B_BJ_inter",
"SAPT0_jdz_3_IE",
],
[
"SAPT0_adz_IE",
"SAPT0_adz_3_IE_BJ_inter",
"SAPT0_adz_3_IE_2B_BJ_inter",
"SAPT0_adz_3_IE",
],
[
"SAPT0_tz_IE",
"SAPT0_tz_3_IE_BJ_inter",
"SAPT0_tz_3_IE_2B_BJ_inter",
"SAPT0_tz_3_IE",
],
[
"SAPT0_mtz_IE",
"SAPT0_mtz_3_IE_BJ_inter",
"SAPT0_mtz_3_IE_2B_BJ_inter",
"SAPT0_mtz_3_IE",
],
[
"SAPT0_jtz_IE",
"SAPT0_jtz_3_IE_BJ_inter",
"SAPT0_jtz_3_IE_2B_BJ_inter",
"SAPT0_jtz_3_IE",
],
[
"SAPT0_atz_IE",
"SAPT0_atz_3_IE_BJ_inter",
"SAPT0_atz_3_IE_2B_BJ_inter",
"SAPT0_atz_3_IE",
],
],
disp_compute=locald4.compute_disp_2B_BJ_dimer_supra,
)
df.to_pickle(df_out)
else:
df = pd.read_pickle(df_out)
plot_violin_d3_d4_ALL_zoomed_min_max(
df,
{
"0-D4(BJ Super)/DZ": "SAPT0_dz_3_IE_d4_diff",
"0-D4(BJ Intermol)/DZ": "SAPT0_dz_3_IE_BJ_inter_d4_diff",
"0-D4(BJ Super)/jDZ": "SAPT0_jdz_3_IE_d4_diff",
"0-D4(BJ Intermol)/jDZ": "SAPT0_jdz_3_IE_BJ_inter_d4_diff",
"0-D4(BJ Super)/aDZ": "SAPT0_adz_3_IE_d4_diff",
"0-D4(BJ Intermol)/aDZ": "SAPT0_adz_3_IE_BJ_inter_d4_diff",
"0-D4(BJ Super)/TZ": "SAPT0_tz_3_IE_d4_diff",
"0-D4(BJ Intermol)/TZ": "SAPT0_tz_3_IE_BJ_inter_d4_diff",
"0-D4(BJ Super)/mTZ": "SAPT0_mtz_3_IE_d4_diff",
"0-D4(BJ Intermol)/mTZ": "SAPT0_mtz_3_IE_BJ_inter_d4_diff",
"0-D4(BJ Super)/jTZ": "SAPT0_jtz_3_IE_d4_diff",
"0-D4(BJ Intermol)/jTZ": "SAPT0_jtz_3_IE_BJ_inter_d4_diff",
"0-D4(BJ Super)/aTZ": "SAPT0_atz_3_IE_d4_diff",
"0-D4(BJ Intermol)/aTZ": "SAPT0_atz_3_IE_BJ_inter_d4_diff",
},
"", # f"All Dimers (8299)",
f"{selected}_d4_zoomed_Inter_vs_Super",
bottom=0.45,
ylim=[-3, 3],
legend_loc="upper right",
transparent=True,
# figure_size=(6, 6),
)
return

def plot_basis_sets_d4(df, build_df=False, df_out: str = "basis_study", df_name=""):
selected = df_out
df_out = f"plots/{df_out}.pkl"
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