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mirror of https://github.com/pfloos/quack synced 2025-03-09 18:22:25 +01:00

Remove unused MOM

This commit is contained in:
Mauricio Rodriguez-Mayorga 2025-01-30 16:54:12 +01:00
parent 2744c97f2e
commit 8dbcd68920

View File

@ -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