From 8dbcd68920c9ef87c5bd1e65f1e6948dd34308c0 Mon Sep 17 00:00:00 2001 From: Mauricio Rodriguez-Mayorga Date: Thu, 30 Jan 2025 16:54:12 +0100 Subject: [PATCH] Remove unused MOM --- src/HF/MOM_overlap.f90 | 52 ------------------------------------------ 1 file changed, 52 deletions(-) delete mode 100644 src/HF/MOM_overlap.f90 diff --git a/src/HF/MOM_overlap.f90 b/src/HF/MOM_overlap.f90 deleted file mode 100644 index 4eb66ec..0000000 --- a/src/HF/MOM_overlap.f90 +++ /dev/null @@ -1,52 +0,0 @@ -subroutine MOM_overlap(nBas,nO,S,cG,c,ON) - -! Compute overlap between old and new MO coefficients - - implicit none - -! Input variables - - integer,intent(in) :: nBas,nO - double precision,intent(in) :: S(nBas,nBas),cG(nBas,nBas),c(nBas,nBas) - -! Local variables - - integer :: i,j,ploc - double precision,allocatable :: Ov(:,:),pOv(:) - -! Output variables - - double precision,intent(inout):: ON(nBas) - - allocate(Ov(nBas,nBas),pOv(nBas)) - - Ov = matmul(transpose(cG),matmul(S,c)) - - pOv(:) = 0d0 - - do i=1,nBas - do j=1,nBas - pOv(j) = pOv(j) + Ov(i,j)**2 - end do - end do - - pOv(:) = sqrt(pOV(:)) - -! print*,'--- MOM overlap ---' -! call matout(nBas,1,pOv) - - ON(:) = 0d0 - - do i=1,nO - ploc = maxloc(pOv,nBas) - ON(ploc) = 1d0 - pOv(ploc) = 0d0 - end do - - -! print*,'--- Occupation numbers ---' -! call matout(nBas,1,ON) - - - -end subroutine