mirror of
https://github.com/pfloos/quack
synced 2024-07-08 20:33:51 +02:00
52 lines
1.1 KiB
Fortran
52 lines
1.1 KiB
Fortran
subroutine density(doDrift,nBas,nWalk,P,gAO,dgAO,g,dg)
|
|
|
|
! Calculate the Green functions
|
|
|
|
implicit none
|
|
|
|
! Input variables
|
|
|
|
logical,intent(in) :: doDrift
|
|
integer,intent(in) :: nBas,nWalk
|
|
double precision,intent(in) :: P(nBas,nBas),gAO(nWalk,2,nBas),dgAO(nWalk,2,3,nBas)
|
|
|
|
! Local variables
|
|
|
|
integer :: iW,iEl,ixyz,mu,nu
|
|
|
|
! Output variables
|
|
|
|
double precision,intent(out) :: g(nWalk,2),dg(nWalk,2,3)
|
|
|
|
g = 0d0
|
|
do iW=1,nWalk
|
|
do iEl=1,2
|
|
do mu=1,nBas
|
|
do nu=1,nBas
|
|
g(iW,iEl) = g(iW,iEl) + gAO(iW,iEl,mu)*P(mu,nu)*gAO(iW,iEl,nu)
|
|
enddo
|
|
enddo
|
|
enddo
|
|
enddo
|
|
|
|
if(doDrift) then
|
|
|
|
dg = 0d0
|
|
do iW=1,nWalk
|
|
do iEl=1,2
|
|
do ixyz=1,3
|
|
do mu=1,nBas
|
|
do nu=1,nBas
|
|
dg(iW,iEl,ixyz) = dg(iW,iEl,ixyz) &
|
|
+ P(mu,nu)*(dgAO(iW,iEl,ixyz,mu)*gAO(iW,iEl,nu) &
|
|
+ gAO(iW,iEl,mu)*dgAO(iW,iEl,ixyz,nu))
|
|
enddo
|
|
enddo
|
|
enddo
|
|
enddo
|
|
enddo
|
|
|
|
endif
|
|
|
|
end subroutine density
|