mirror of
https://github.com/LCPQ/quantum_package
synced 2024-12-24 13:23:41 +01:00
28 lines
689 B
Fortran
28 lines
689 B
Fortran
program alavi_graph
|
|
implicit none
|
|
integer :: exc(0:2,2,2),h1,p1,h2,p2,s1,s2
|
|
double precision :: phase
|
|
|
|
read_wf = .True.
|
|
touch read_wf
|
|
|
|
integer :: k,degree
|
|
double precision :: hii
|
|
|
|
do k=1,N_det
|
|
call get_excitation_degree(psi_det(1,1,1),psi_det(1,1,k),degree,N_int)
|
|
call i_H_j(psi_det(1,1,k),psi_det(1,1,k),N_int,hii)
|
|
print*, k,abs(psi_coef(k,1)), hii,degree
|
|
|
|
! if (degree == 2) then
|
|
! call get_excitation(psi_det(1,1,1),psi_det(1,1,k),exc,degree,phase,N_int)
|
|
! call decode_exc(exc,degree,h1,p1,h2,p2,s1,s2)
|
|
! print*, h1,h2,hii, abs(psi_coef(k,1))
|
|
! endif
|
|
!
|
|
|
|
|
|
enddo
|
|
end
|
|
|
|
!plot "test.dat" u (abs($2)):(abs($3)):4 w p palette |