diff --git a/opt_2b_tt.sh b/opt_2b_tt.sh index 17ddd7e..2490241 100644 --- a/opt_2b_tt.sh +++ b/opt_2b_tt.sh @@ -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 diff --git a/plot.py b/plot.py index dc0cdab..f626895 100644 --- a/plot.py +++ b/plot.py @@ -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, diff --git a/plots/basis_study_d4_zoomed_Inter_vs_Super_dbs_violin.jpeg b/plots/basis_study_d4_zoomed_Inter_vs_Super_dbs_violin.jpeg new file mode 100644 index 0000000..5c28d6a Binary files /dev/null and b/plots/basis_study_d4_zoomed_Inter_vs_Super_dbs_violin.jpeg differ diff --git a/src/paramsTable.py b/src/paramsTable.py index 067f597..20c4914 100644 --- a/src/paramsTable.py +++ b/src/paramsTable.py @@ -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], diff --git a/src/plotting.py b/src/plotting.py index 649affd..06d8f04 100644 --- a/src/plotting.py +++ b/src/plotting.py @@ -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"