mirror of
https://github.com/pfloos/quack
synced 2024-11-13 09:34:04 +01:00
52 lines
899 B
Fortran
52 lines
899 B
Fortran
|
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) + ON(i)*Ov(i,j)**2
|
||
|
|
enddo
|
||
|
|
enddo
|
||
|
|
|
||
|
|
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
|
||
|
|
enddo
|
||
|
|
|
||
|
|
! print*,'--- Occupation numbers ---'
|
||
|
|
! call matout(nBas,1,ON)
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
end subroutine MOM_overlap
|