mirror of
https://github.com/LCPQ/quantum_package
synced 2024-10-20 06:48:20 +02:00
38 lines
1001 B
Fortran
38 lines
1001 B
Fortran
program e_curve
|
|
implicit none
|
|
integer :: i,j,k
|
|
double precision :: norm, E, hij, num, ci, cj
|
|
if (.not.read_wf) then
|
|
stop 'Please set read_wf to true'
|
|
endif
|
|
num = 0.d0
|
|
norm = 0.d0
|
|
do k=1,N_det
|
|
! do i=1,k-1
|
|
! ci = psi_coef_sorted(i,1)
|
|
! do j=1,i-1
|
|
! call i_h_j(psi_det_sorted(1,1,i), psi_det_sorted(1,1,j), N_int, hij)
|
|
! cj = psi_coef_sorted(j,1)
|
|
! num = num + 2.d0*ci*cj * hij
|
|
! enddo
|
|
! call i_h_j(psi_det_sorted(1,1,i), psi_det_sorted(1,1,i), N_int, hij)
|
|
! num = num + ci*ci * hij
|
|
! norm = norm + ci*ci
|
|
! enddo
|
|
i=k
|
|
ci = psi_coef_sorted(i,1)
|
|
do j=1,i-1
|
|
call i_h_j(psi_det_sorted(1,1,i), psi_det_sorted(1,1,j), N_int, hij)
|
|
cj = psi_coef_sorted(j,1)
|
|
num = num + 2.d0*ci*cj * hij
|
|
enddo
|
|
call i_h_j(psi_det_sorted(1,1,i), psi_det_sorted(1,1,i), N_int, hij)
|
|
num = num + ci*ci * hij
|
|
norm = norm + ci*ci
|
|
E = num / norm + nuclear_repulsion
|
|
print *, k, E, real(num), real(norm)
|
|
enddo
|
|
|
|
end
|
|
|