Merge pull request #29 from ShigeruIwase-PFN/add_r2scan_param

Add rscan and r2scan parameters to DFTD3 XC parameters

Author: ShigeruIwase-PFN

torch_dftd/dftd3_xc_params.py

@@ -328,6 +328,18 @@ def get_dftd3_default_params(
             rs6 = 0.4860
             s18 = 0.0000
             rs18 = 4.5000
+        elif xc == "rscan":
+            rs6 = 0.4702
+            s18 = 1.0886
+            rs18 = 5.7341
+            # Parameters are taken from Table 1 of ref:
+            # https://doi.org/10.1063/5.0041008
+        elif xc == "r2scan":
+            rs6 = 0.4948
+            s18 = 0.7898
+            rs18 = 5.7308
+            # Parameters are taken from Table 1 of ref:
+            # https://doi.org/10.1063/5.0041008
         else:
             raise ValueError(f"[ERROR] Unexpected value xc={xc}")
     elif damping == "zero":