Replace mixer implementations with more modern variants

sktools/src/sktools/calculators/slateratom.py

@@ -327,7 +327,7 @@ def write(self, workdir):
         out.append("{:s} \t\t{:s} write eigenvectors".format(
             self._LOGICALSTRS[False], self._COMMENT))
         out.append("{} {:g} \t\t{:s} broyden mixer, mixing factor".format(
-            self._LOGICALSTRS[True], 0.1, self._COMMENT))
+            2, 0.1, self._COMMENT))
 
         # Occupations
         for ll, occperl in enumerate(self._atomconfig.occupations):

slateratom/lib/CMakeLists.txt

@@ -1,6 +1,8 @@
 set(sources-f90
   avgpot.f90
-  broyden.f90
+  blas.f90
+  blasroutines.f90
+  broydenmixer.f90
   core_overlap.f90
   coulomb_hfex.f90
   coulomb_potential.f90
@@ -12,8 +14,12 @@ set(sources-f90
   hamiltonian.f90
   input.f90
   integration.f90
+  lapack.f90
+  lapackroutines.f90
+  mixer.f90
   numerical_differentiation.f90
   output.f90
+  simplemixer.f90
   total_energy.f90
   utilities.f90
   xcfunctionals.f90

slateratom/lib/blas.f90

@@ -0,0 +1,48 @@
+!> Interface wrapper for the blas routines.
+!!
+!! ALL BLAS routines which are called from the main code must be included here.
+module blas
+
+  use common_accuracy, only : rdp
+  public
+
+  interface
+
+
+    !> Performs the rank 1 operation
+    !! A := alpha*x*y**T + A,
+    subroutine dger(mm, nn, alpha, xx, incx, yy, incy, aa, lda)
+      import rdp
+
+      !> Matrix sizing
+      integer, intent(in) :: mm
+
+      !> Matrix  size
+      integer, intent(in) :: nn
+
+      !> Scale factor
+      real(rdp), intent(in) :: alpha
+
+      !> Vector
+      real(rdp), intent(in) :: xx(*)
+
+      !> Stride
+      integer, intent(in) :: incx
+
+      !> Vector
+      real(rdp), intent(in) :: yy(*)
+
+      !> Stride
+      integer, intent(in) :: incy
+
+      !> Leading matrix dimension
+      integer, intent(in) :: lda
+
+      !> Matrix A
+      real(rdp), intent(inout) :: aa(lda, *)
+
+    end subroutine dger
+
+  end interface
+
+end module blas

slateratom/lib/blasroutines.f90

@@ -0,0 +1,49 @@
+!> Contains F90 wrapper functions for some commonly used blas calls needed in the code.
+!! The interface of all BLAS calls must be defined in the module blas.
+module blasroutines
+
+  use common_accuracy, only : rdp
+  use blas, only : dger
+  implicit none
+
+  private
+  public :: ger
+
+
+  !> Rank 1 update of a matrix A := alpha*x*y' + A
+  !! Wrapper for the level 2 blas routine xger to perform the rank 1 update of a general matrix
+  interface ger
+    module procedure ger_dble
+  end interface ger
+
+
+contains
+
+  !> Double precision rank 1 update of a general matrix
+  subroutine ger_dble(a, alpha, x, y)
+
+    !> Contains the matrix for the update
+    real(rdp), intent(inout) :: a(:,:)
+
+    !> Scaling value for the update contribution
+    real(rdp), intent(in) :: alpha
+
+    !> Vector of values for the update
+    real(rdp), intent(in) :: x(:)
+
+    !> Vector of values for the update
+    real(rdp), intent(in) :: y(:)
+
+    integer :: n, m
+
+    ! @:ASSERT(size(a,dim=1) == size(x))
+    ! @:ASSERT(size(a,dim=2) == size(y))
+
+    m = size(x)
+    n = size(y)
+
+    call dger(m, n, alpha, x, 1, y, 1, a, m)
+
+  end subroutine ger_dble
+
+end module blasroutines