Merge pull request dftbplus#1395 from bhourahine/skErrMessage

Improve error message for provided SK files
awvwgk · Feb 15, 2024 · 432f4a7 · 432f4a7
2 parents 7530d37 + c986ed1
commit 432f4a7
Showing 1 changed file with 5 additions and 4 deletions.
diff --git a/src/dftbp/dftbplus/parser.F90 b/src/dftbp/dftbplus/parser.F90
@@ -1400,13 +1400,14 @@ subroutine readDFTBHam(node, ctrl, geo, slako, poisson, errStatus)
       call setUnprocessed(value1)
       do iSp1 = 1, geo%nSpecies
         do iSp2 = 1, geo%nSpecies
-          strTmp = trim(geo%speciesNames(iSp1)) // "-" &
-              &// trim(geo%speciesNames(iSp2))
+          strTmp = trim(geo%speciesNames(iSp1)) // "-" // trim(geo%speciesNames(iSp2))
           call init(lStr)
           call getChildValue(child, trim(strTmp), lStr, child=child2)
           if (len(lStr) /= len(angShells(iSp1)) * len(angShells(iSp2))) then
-            call detailedError(child2, "Incorrect number of Slater-Koster &
-                &files")
+            write(errorStr, "(A,I0,A,I0)")"Incorrect number of Slater-Koster files for " //&
+                & trim(strTmp) // ", expected ", len(angShells(iSp1)) * len(angShells(iSp2)),&
+                & " but received ", len(lStr)
+            call detailedError(child2, errorStr)
           end if
           do ii = 1, len(lStr)
             call get(lStr, strTmp, ii)