d4dimer plots

Awallace3 · May 15, 2024 · feb1aca · feb1aca
1 parent 5067aa2
commit feb1aca
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Showing 18 changed files with 402 additions and 94 deletions.
diff --git a/.gitignore b/.gitignore
@@ -216,4 +216,4 @@ dfs/los_saptdft_atz.pkl
 *.pkl
 dfs/los_saptdft_atz_1.pkl
 los_saptdft_atz.pkl
-
+plots/los_*
diff --git a/README.md b/README.md
@@ -32,4 +32,4 @@ serve as a place to use the functions in the `src` directory.
 
 ## Contact
 If you want to use this codebase and would like assistance, please contact me
-via email at <a href="mailto:austinwallace196@gmail.com">austinwallace196@gmail.com</a>
+via email at <a href="mailto:awallace43@gatech.edu">awallace43@gatech.edu</a>
diff --git a/plot_saptdft.py b/plot_saptdft.py
@@ -1,5 +1,9 @@
 import src
 import pandas as pd
+import numpy as np
+import qcelemental as qcel
+
+h2kcalmol = qcel.constants.conversion_factor("hartree", "kcal/mol")
 
 def merge_basis_study():
     df = pd.read_pickle("./plots/basis_study.pkl")
@@ -15,26 +19,77 @@ def check_c6s(df):
 def main():
     # merge_basis_study()
     # return
-    df_name = "./dfs/los_saptdft_atz_fixed.pkl"
+    # df_name = "./dfs/los_saptdft_atz_fixed.pkl"
+    df_name = "./dfs/los_adz_candidacy_s0atz.pkl"
     df = pd.read_pickle(df_name)
-    df['C6s'] = df['C6']
-    print(df['C6s'])
-    print(len(df))
-    print(df['DB'].unique())
-    print(df['C6s'])
-    # print number of null C6s
-    print('null c6s:', df['C6s'].isnull().count())
-    assert df['C6s'].notnull().all()
-
-    # df = check_c6s(df)
-    # print(df['C6s'])
-    # print(f"{df_name = }")
-    # df.to_pickle(df_name)
-    # df = src.misc.make_geometry_bohr_column_df(df)
-    # df.to_pickle(df_name)
-    df.dropna(subset=['SAPT_DFT_pbe0_adz', 'SAPT_DFT_pbe0_atz', "C6s"], inplace=True)
-
-
+    # df['C6s'] = df['C6']
+    # assert df['C6s'].notnull().all()
+    # df.dropna(subset=['SAPT_DFT_pbe0_adz_total', "C6s"], inplace=True)
+    pd.set_option('display.max_columns', None)
+    pd.set_option('display.max_rows', None)
+    # df['diff'] = abs(df['Benchmark'] - df['SAPT_DFT_pbe0_adz_total'])
+    # print(df[["system_id", 'SAPT_DFT_pbe0_adz_total', 'Benchmark', "diff"]])
+#     df.sort_values(by='diff', inplace=True, 
+# ascending=False
+#                    )
+#     print(df[["system_id", 'Benchmark', "diff"]].head(50))
+#     print(df.columns.values)
+    # return
+    df['SAPT0_adz'] = df.apply(
+            lambda x: np.array([
+                x['SAPT0 ELST ENERGY adz']+
+                x['SAPT0 EXCH ENERGY adz']+
+                x['SAPT0 IND ENERGY adz']+
+                x['SAPT0 DISP ENERGY adz'],
+                x['SAPT0 ELST ENERGY adz'],
+                x['SAPT0 EXCH ENERGY adz'],
+                x['SAPT0 IND ENERGY adz'],
+                x['SAPT0 DISP ENERGY adz'],
+            ])* h2kcalmol, axis=1)
+    df['SAPT0_atz'] = df.apply(
+            lambda x: np.array([
+                x['SAPT0 ELST ENERGY atz']+
+                x['SAPT0 EXCH ENERGY atz']+
+                x['SAPT0 IND ENERGY atz']+
+                x['SAPT0 DISP ENERGY atz'],
+                x['SAPT0 ELST ENERGY atz'],
+                x['SAPT0 EXCH ENERGY atz'],
+                x['SAPT0 IND ENERGY atz'],
+                x['SAPT0 DISP ENERGY atz'],
+            ]) * h2kcalmol, axis=1)
+    df['SAPT0_atz_IE'] = df.apply(
+        lambda x: x['SAPT0_atz'][0], axis=1) 
+    df['SAPT0_adz_IE'] = df.apply(
+        lambda x: x['SAPT0_adz'][0], axis=1) 
+    df['SAPT0_atz_3_IE'] = df.apply(
+        lambda x: sum(x['SAPT0_atz'][1:4]), axis=1) 
+    # df['SAPT0_adz_3_IE'] = df.apply(
+    #         lambda x: 
+    #             (x['SAPT0 ELST ENERGY adz']+
+    #             x['SAPT0 EXCH ENERGY adz']+
+    #             x['SAPT0 IND ENERGY adz']) * h2kcalmol, axis=1) 
+    df['SAPT0_adz_3_IE'] = df.apply(
+        lambda x: sum(x['SAPT0_adz'][1:4]), axis=1) 
+    # df = src.plotting.compute_d4_from_opt_params(
+    #     df,
+    #     bases=[
+    #         [
+    #             "SAPT0_adz_IE",
+    #             "SAPT0_adz_3_IE",
+    #             "SAPT0_adz_3_IE_2B",
+    #             "SAPT0_adz_3_IE",
+    #         ],
+    #         [
+    #             "SAPT0_atz_IE",
+    #             "SAPT0_atz_3_IE",
+    #             "SAPT0_atz_3_IE_2B",
+    #             "SAPT0_atz_3_IE",
+    #         ],
+    #     ],
+    # )
+    df['Benchmark'] = df['benchmark ref energy']
+    df.to_pickle(df_name)
+    # print(df.columns.values)
     src.plotting.plotting_setup_dft_ddft(
         df_name,
         build_df=True,

diff --git a/plots/basis_study_ATM2_dbs_violin.png b/plots/basis_study_ATM2_dbs_violin.png
diff --git a/plots/basis_study_ATM_dbs_violin.png b/plots/basis_study_ATM_dbs_violin.png
diff --git a/plots/basis_study_basis_set_dbs_violin.png b/plots/basis_study_basis_set_dbs_violin.png
diff --git a/plots/basis_study_charged_dbs_violin.png b/plots/basis_study_charged_dbs_violin.png
diff --git a/plots/basis_study_d3_dbs_violin.png b/plots/basis_study_d3_dbs_violin.png
diff --git a/plots/basis_study_d3_opt_vs_adz_dbs_violin.png b/plots/basis_study_d3_opt_vs_adz_dbs_violin.png
diff --git a/plots/basis_study_d3_zoomed_dbs_violin.png b/plots/basis_study_d3_zoomed_dbs_violin.png
diff --git a/plots/basis_study_d4_dbs_violin.png b/plots/basis_study_d4_dbs_violin.png
diff --git a/plots/basis_study_d4_opt_vs_adz_dbs_violin.png b/plots/basis_study_d4_opt_vs_adz_dbs_violin.png
diff --git a/plots/basis_study_d4_zoomed_dbs_violin.png b/plots/basis_study_d4_zoomed_dbs_violin.png
diff --git a/plots/basis_study_saptdft_d4_dhf_dbs_violin.png b/plots/basis_study_saptdft_d4_dhf_dbs_violin.png
diff --git a/plots/los_saptdft_atz_saptdft_components_ONLY.png b/plots/los_saptdft_atz_saptdft_components_ONLY.png
diff --git a/plots/los_saptdft_atz_saptdft_components_TOTAL.png b/plots/los_saptdft_atz_saptdft_components_TOTAL.png
diff --git a/src/dispersion b/src/dispersion
+0 −17		src/binder.cpp
+0 −2		src/constants.hpp
+80 −56		src/disp.cpp
+3 −4		src/disp.hpp