mirror of
https://github.com/LCPQ/quantum_package
synced 2024-10-09 09:33:20 +02:00
23 lines
467 B
Fortran
23 lines
467 B
Fortran
|
program print_energy
|
||
|
implicit none
|
||
|
read_wf = .true.
|
||
|
touch read_wf
|
||
|
call routine
|
||
|
end
|
||
|
|
||
|
subroutine routine
|
||
|
implicit none
|
||
|
integer :: i,j
|
||
|
double precision :: accu,hij
|
||
|
|
||
|
print*, 'psi_energy = ',psi_energy + nuclear_repulsion
|
||
|
accu = 0.d0
|
||
|
! do i = 1,N_det
|
||
|
! do j = 1,N_det
|
||
|
! call i_H_j(psi_det(1,1,j),psi_det(1,1,i),N_int,hij)
|
||
|
! accu += psi_coef(i,1) * psi_coef(j,1) * hij
|
||
|
! enddo
|
||
|
! enddo
|
||
|
! print*, 'accu = ',accu + nuclear_repulsion
|
||
|
end
|