DIIS: copy from DFTB+

dftbplus · Nov 11, 2024 · 0e36aa8 · 0e36aa8
1 parent 736f90c
commit 0e36aa8
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Showing 7 changed files with 423 additions and 260 deletions.
diff --git a/slateratom/lib/CMakeLists.txt b/slateratom/lib/CMakeLists.txt
@@ -16,7 +16,7 @@ set(sources-f90
   densitymatrix.f90
   dft.f90
   diagonalizations.f90
-  diis.F90
+  diismixer.F90
   globals.f90
   hamiltonian.f90
   input.f90
@@ -34,7 +34,7 @@ set(sources-f90
 set(sources-fpp
   blasroutines.F90
   broydenmixer.F90
-  diis.F90
+  diismixer.F90
   lapackroutines.F90
   simplemixer.F90)
 

diff --git a/slateratom/lib/diis.F90 b/slateratom/lib/diis.F90