Merge pull request dftbplus#1407 from bhourahine/ExtendPrefixSK

Extends SK prefix mechanism to the default case
pecchia · Mar 6, 2024 · 2e33dae · 2e33dae
2 parents 8f9f775 + 270e9fe
commit 2e33dae
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Showing 5 changed files with 21 additions and 5 deletions.
diff --git a/doc/dftb+/manual/dftbp.tex b/doc/dftb+/manual/dftbp.tex
@@ -2709,9 +2709,21 @@ \subsubsection{Explicit specification}
   }
 \end{verbatim}
 
+You can also set a \kw{Prefix} for the files, typically their path
+Example (C):
+  \invparskip
+\begin{verbatim}
+  SlaterKosterFiles = {
+    Prefix = "my_skfiles/mio-1-1/"
+    C-C = "C-C.skf"
+  }
+\end{verbatim}
+Which would specify the file's location as {\tt
+  ./my\_skfiles/mio-1-1/C-C.skf} inside the current directory.
+
 If you treat shells from different species as shells of one atom by
 using the \iscb{SelectedShells} keyword in the
-\iscb{MaxAngularMomentum} block, you have to specify more than one
+\iscb{MaxAngularMomentum} block, you will have to specify more than one
 file name for certain species pairs. (For details see the description
 about the \iscb{MaxAngularMomentum} keyword.)
 

diff --git a/src/dftbp/dftbplus/parser.F90 b/src/dftbp/dftbplus/parser.F90
@@ -1328,7 +1328,7 @@ subroutine readDFTBHam(node, ctrl, geo, slako, poisson, errStatus)
     type(TListIntR1), allocatable :: angShells(:)
     logical, allocatable :: repPoly(:,:)
     integer :: iSp1, iSp2, ii
-    character(lc) :: prefix, suffix, separator, elem1, elem2, strTmp
+    character(lc) :: prefix, suffix, separator, elem1, elem2, strTmp, str2Tmp
     character(lc) :: errorStr
     logical :: tLower, tExist
     integer, allocatable :: pTmpI1(:)
@@ -1396,6 +1396,9 @@ subroutine readDFTBHam(node, ctrl, geo, slako, poisson, errStatus)
       end do
     case default
       call setUnprocessed(value1)
+      call getChildValue(child, "Prefix", buffer2, "")
+      prefix = unquote(char(buffer2))
+
       do iSp1 = 1, geo%nSpecies
         do iSp2 = 1, geo%nSpecies
           strTmp = trim(geo%speciesNames(iSp1)) // "-" // trim(geo%speciesNames(iSp2))
@@ -1408,7 +1411,8 @@ subroutine readDFTBHam(node, ctrl, geo, slako, poisson, errStatus)
             call detailedError(child2, errorStr)
           end if
           do ii = 1, len(lStr)
-            call get(lStr, strTmp, ii)
+            call get(lStr, str2Tmp, ii)
+            strTmp = trim(prefix) // str2Tmp
             call findFile(searchPath, strTmp, strOut)
             if (allocated(strOut)) strTmp = strOut
             inquire(file=strTmp, exist=tExist)

diff --git a/test/app/dftb+/non-scc/Si41C23N35/dftb_in.hsd b/test/app/dftb+/non-scc/Si41C23N35/dftb_in.hsd
@@ -244,7 +244,7 @@ Hamiltonian = DFTB {
     Temperature [Kelvin] = 1.000000000000000E-008
   }
   SlaterKosterFiles = Type2FileNames {
-Prefix = {slakos/origin/pbc-0-3/}
+    Prefix = {slakos/origin/pbc-0-3/}
     Separator = "-"
     Suffix = ".skf"
   }

diff --git a/test/app/dftb+/non-scc/Si_2/Si-Si.skf b/test/app/dftb+/non-scc/Si_2/Si-Si.skf
diff --git a/test/app/dftb+/non-scc/Si_2/dftb_in.hsd b/test/app/dftb+/non-scc/Si_2/dftb_in.hsd
@@ -20,6 +20,7 @@ Hamiltonian = DFTB {
     Temperature [Kelvin] = 1.000000000000000E-008
   }
   SlaterKosterFiles = {
+    Prefix = {slakos/origin/pbc-0-3/}
     Si-Si = "./Si-Si.skf"
   }
   KPointsAndWeights = {