Merge branch 'r2scan-dft-d3' into 'develop'

Add D3 params for r2scan functional See merge request QEF/q-e!1622
2021-11-10 21:10:50 +00:00 · 2021-11-10 21:10:50 +00:00 · b7b5e4ad65
parent 993f7297f1 54c8a567f1
commit b7b5e4ad65
1 changed files with 6 additions and 0 deletions
--- a/dft-d3/core.f90
+++ b/dft-d3/core.f90
@ -512,6 +512,12 @@ contains
        rs6=0.4860d0
        s18=0.0000d0
        rs18=4.5000d0
+      case ("r2scan")
+        ! Parameters from JCP, 154, 061101 (2021); doi: 10.1063/5.0041008
+        ! Table 1
+        rs6 =0.4948
+        s18 =0.7898
+        rs18=5.7308

      case DEFAULT
        call stoprun( 'functional name unknown' )