[Bugfix] The reciprocal lattice vector was incorrect.

issp-center-dev · Mar 31, 2019 · b533d19 · b533d19
1 parent b0b9569
commit b533d19
Show file tree

Hide file tree

Showing 2 changed files with 2 additions and 2 deletions.
diff --git a/tool/dynamicalr2k.F90 b/tool/dynamicalr2k.F90
@@ -234,7 +234,7 @@ SUBROUTINE read_geometry()
   !
   ! Compute Reciprocal Lattice Vector
   !
-  recipr(1:3,1:3) = direct(1:3,1:3)
+  recipr(1:3,1:3) = transpose(direct(1:3,1:3))
   CALL dgetrf(3, 3, recipr, 3, Ipiv, ii)
   CALL dgetri(3, recipr, 3, ipiv, work, 10, ii)
   WRITE(*,*) "    Reciplocal lattice vector :"

diff --git a/tool/greenr2k.F90 b/tool/greenr2k.F90
@@ -371,7 +371,7 @@ SUBROUTINE read_geometry()
   !
   ! Compute Reciprocal Lattice Vector
   !
-  recipr(1:3,1:3) = direct(1:3,1:3)
+  recipr(1:3,1:3) = transpose(direct(1:3,1:3))
   CALL dgetrf(3, 3, recipr, 3, Ipiv, ii)
   CALL dgetri(3, recipr, 3, ipiv, work, 10, ii)
   WRITE(*,*) "    Reciplocal lattice vector :"