Really add dft-d3 coeffs for scan and r2scan functionals

QEF · Nov 19, 2021 · 51c1b5a · 51c1b5a
1 parent 7c4fbc8
commit 51c1b5a
Showing 1 changed file with 12 additions and 0 deletions.
diff --git a/dft-d3/core.f90 b/dft-d3/core.f90
@@ -512,6 +512,18 @@ subroutine setfuncpar(func,version,TZ,s6,rs6,s18,rs18,alp)
         rs6=0.4860d0
         s18=0.0000d0
         rs18=4.5000d0
+      case ("scan")
+        ! Parameters from PRB 94, 115144 (2016); doi: 10.1103/PhysRevB.94.115144
+        ! Table 1
+        rs6 =0.538d0
+        s18 =0.0d0
+        rs18=5.4200d0
+      case ("r2scan")
+        ! Parameters from JCP, 154, 061101 (2021); doi: 10.1063/5.0041008
+        ! Table 1
+        rs6 =0.4948d0
+        s18 =0.7898d0
+        rs18=5.7308d0
 
       case DEFAULT
         call stoprun( 'functional name unknown' )