params

Awallace3 · Jul 9, 2024 · 79d0865 · 79d0865
1 parent 3e8ea84
commit 79d0865
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Showing 4 changed files with 99 additions and 8 deletions.
diff --git a/opt_2b_tt.sh b/opt_2b_tt.sh
@@ -2,4 +2,5 @@
 
 # python3 -u main.py --level_theories SAPT0_adz_3_IE SAPT0_dz_3_IE  SAPT_DFT_adz_3_IE SAPT_DFT_atz_3_IE SAPT0_jdz_3_IE SAPT0_mtz_3_IE SAPT0_jtz_3_IE SAPT0_atz_3_IE SAPT0_tz_3_IE --start_params_d4_key 2B_TT_START2 --powell_2B_TT_ATM_TT >> out_2b_tt.log 
 # python3 -u main.py --level_theories SAPT0_adz_3_IE --start_params_d4_key 2B_TT_START3 --powell_2B_TT_ATM_TT 
-python3 -u main.py --level_theories SAPT0_adz_3_IE --start_params_d4_key 2B_TT_START4 --powell_2B_TT_ATM_TT 
+# python3 -u main.py --level_theories SAPT0_adz_3_IE --start_params_d4_key 2B_TT_START4 --powell_2B_TT_ATM_TT 
+python3 -u main.py --level_theories SAPT0_adz_3_IE SAPT0_dz_3_IE  SAPT_DFT_adz_3_IE SAPT_DFT_atz_3_IE SAPT0_jdz_3_IE SAPT0_mtz_3_IE SAPT0_jtz_3_IE SAPT0_atz_3_IE SAPT0_tz_3_IE --start_params_d4_key 2B_TT_START5 --powell_2B_TT_ATM_TT > out_2b_tt.log 
diff --git a/plot.py b/plot.py
@@ -29,6 +29,10 @@ def main():
     id_max = df['size'].idxmax()
     print(f"Max size molecule: {df['size'][id_max]} {id_max = }")
     # return
+    df = src.plotting.plot_basis_sets_d4_TT(
+        df,
+        False,
+    )
     df = src.plotting.plot_basis_sets_d4(
         df,
         False,

diff --git a/src/paramsTable.py b/src/paramsTable.py
@@ -164,41 +164,41 @@ def paramsDict() -> {}:
 #                 [1.0, 0.17968468859075246, -0.15911374845197218, 2.9397071748917925, 0.0],
 #             ]
 #         ),
-        "SAPT0_adz_3_IE_TT": np.array([[ 1.00000000e+00,  1.54566284e-01, -1.00000007e-03,
+        "SAPT0_adz_3_IE_TT_2B": np.array([[ 1.00000000e+00,  1.54566284e-01, -1.00000007e-03,
                  2.02528117e+00,  0.00000000e+00],
                [ 1.00000000e+00,  1.54566284e-01, -1.00000007e-03,
                  2.02528117e+00,  0.00000000e+00]]),
-        "SAPT0_dz_3_IE_TT": np.array(
+        "SAPT0_dz_3_IE_TT_2B": np.array(
             [
                 [1.0, 0.64630915, -0.51577064, 5.99994612, 0.0],
                 [1.0, 0.64630915, -0.51577064, 5.99994612, 0.0],
             ]
         ),
-        "SAPT0_jdz_3_IE_TT": np.array(
+        "SAPT0_jdz_3_IE_TT_2B": np.array(
             [
                 [1.0, 0.64265685, -0.53013124, 6.0, 0.0],
                 [1.0, 0.64265685, -0.53013124, 6.0, 0.0],
             ]
         ),
-        "SAPT0_mtz_3_IE_TT": np.array(
+        "SAPT0_mtz_3_IE_TT_2B": np.array(
             [
                 [1.0, 0.66702338, -0.54595775, 5.99993925, 0.0],
                 [1.0, 0.66702338, -0.54595775, 5.99993925, 0.0],
             ]
         ),
-        "SAPT0_jtz_3_IE_TT": np.array(
+        "SAPT0_jtz_3_IE_TT_2B": np.array(
             [
                 [1.0, 0.66821291, -0.54568506, 5.9999398, 0.0],
                 [1.0, 0.66821291, -0.54568506, 5.9999398, 0.0],
             ]
         ),
-        "SAPT0_atz_3_IE_TT": np.array(
+        "SAPT0_atz_3_IE_TT_2B": np.array(
             [
                 [1.0, 0.66896414, -0.54645336, 5.99993976, 0.0],
                 [1.0, 0.66896414, -0.54645336, 5.99993976, 0.0],
             ]
         ),
-        "SAPT0_tz_3_IE_TT": np.array(
+        "SAPT0_tz_3_IE_TT_2B": np.array(
             [
                 [1.0, 0.66827885, -0.53614363, 6.0, 0.0],
                 [1.0, 0.66827885, -0.53614363, 6.0, 0.0],
@@ -246,6 +246,15 @@ def paramsDict() -> {}:
             ],
             dtype=np.float64,
         ),
+        "2B_TT_START5": np.array(
+            # [s8, b1, b2], optimized s8 for -0.33 and 4.39 params
+            [
+                1.54566284e-01,
+                -1.00000007e-03,
+                 2.02528117e+00,
+            ],
+            dtype=np.float64,
+        ),
         "2B_TT_ATM_TT_START": np.array(
             # [s8, b1, b2, b3, b4]
             [

diff --git a/src/plotting.py b/src/plotting.py
@@ -418,6 +418,83 @@ def get_charged_df(df) -> pd.DataFrame:
     df = df.drop(inds)
     return df
 
+def plot_basis_sets_d4_TT(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_TT_ADZ",
+                    "SAPT0_adz_3_IE_TT_2B",
+                    "SAPT0_dz_3_IE_TT",
+                ],
+                [
+                    "SAPT0_jdz_IE",
+                    "SAPT0_jdz_3_IE_TT_ADZ",
+                    "SAPT0_adz_3_IE_TT_2B",
+                    "SAPT0_jdz_3_IE_TT",
+                ],
+                [
+                    "SAPT0_adz_IE",
+                    "SAPT0_adz_3_IE_TT_ADZ",
+                    "SAPT0_adz_3_IE_TT_2B",
+                    "SAPT0_adz_3_IE_TT",
+                ],
+                [
+                    "SAPT0_tz_IE",
+                    "SAPT0_tz_3_IE_TT_ADZ",
+                    "SAPT0_adz_3_IE_TT_2B",
+                    "SAPT0_tz_3_IE_TT",
+                ],
+                [
+                    "SAPT0_mtz_IE",
+                    "SAPT0_mtz_3_IE_TT_ADZ",
+                    "SAPT0_adz_3_IE_TT_2B",
+                    "SAPT0_mtz_3_IE_TT",
+                ],
+                [
+                    "SAPT0_jtz_IE",
+                    "SAPT0_jtz_3_IE_TT_ADZ",
+                    "SAPT0_adz_3_IE_TT_2B",
+                    "SAPT0_jtz_3_IE_TT",
+                ],
+                [
+                    "SAPT0_atz_IE",
+                    "SAPT0_atz_3_IE_TT_ADZ",
+                    "SAPT0_adz_3_IE_TT_2B",
+                    "SAPT0_atz_3_IE_TT",
+                ],
+            ],
+        )
+        df.to_pickle(df_out)
+    else:
+        df = pd.read_pickle(df_out)
+    plot_violin_d3_d4_ALL(
+        df,
+        {
+            "0/DZ": "SAPT0_dz_3_IE_TT_diff",
+            "0-D4/DZ": "SAPT0_dz_3_IE_TT_d4_diff",
+            "0/jDZ": "SAPT0_jdz_3_IE_TT_diff",
+            "0-D4/jDZ": "SAPT0_jdz_3_IE_TT_d4_diff",
+            "0/aDZ": "SAPT0_adz_3_IE_TT_diff",
+            "0-D4/aDZ": "SAPT0_adz_3_IE_TT_d4_diff",
+            "0/TZ": "SAPT0_tz_3_IE_TT_diff",
+            "0-D4/TZ": "SAPT0_tz_3_IE_TT_d4_diff",
+            "0/mTZ": "SAPT0_mtz_3_IE_TT_diff",
+            "0-D4/mTZ": "SAPT0_mtz_3_IE_TT_d4_diff",
+            "0/jTZ": "SAPT0_jtz_3_IE_TT_diff",
+            "0-D4/jTZ": "SAPT0_jtz_3_IE_TT_d4_diff",
+            "0/aTZ": "SAPT0_atz_3_IE_TT_diff",
+            "0-D4/aTZ": "SAPT0_atz_3_IE_TT_d4_diff",
+        },
+        None,
+        f"{selected}_d4_TT",
+        bottom=0.30,
+    )
+    return
 
 def plot_basis_sets_d4(df, build_df=False, df_out: str = "basis_study", df_name=""):
     selected = df_out