mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-11-19 12:32:30 +01:00
44 lines
1.1 KiB
Fortran
44 lines
1.1 KiB
Fortran
|
program pt2_tc_cisd
|
||
|
|
|
||
|
|
BEGIN_DOC
|
||
|
|
!
|
||
|
|
! TODO : Reads psi_det in the EZFIO folder and prints out the left- and right-eigenvectors together
|
||
|
|
! with the energy. Saves the left-right wave functions at the end.
|
||
|
|
!
|
||
|
|
END_DOC
|
||
|
|
|
||
|
|
my_grid_becke = .True.
|
||
|
|
my_n_pt_r_grid = 30
|
||
|
|
my_n_pt_a_grid = 50
|
||
|
|
read_wf = .True.
|
||
|
|
touch read_wf
|
||
|
|
touch my_grid_becke my_n_pt_r_grid my_n_pt_a_grid
|
||
|
|
|
||
|
|
print*, ' nb of states = ', N_states
|
||
|
|
print*, ' nb of det = ', N_det
|
||
|
|
|
||
|
|
call routine
|
||
|
|
end
|
||
|
|
|
||
|
|
subroutine routine
|
||
|
|
implicit none
|
||
|
|
integer :: i,h1,p1,h2,p2,s1,s2
|
||
|
|
double precision :: h0i,hi0,e00,ei,delta_e
|
||
|
|
double precision :: norm,e_corr,coef
|
||
|
|
norm = 0.d0
|
||
|
|
e_corr = 0.d0
|
||
|
|
call htilde_mu_mat_bi_ortho_tot(psi_det(1,1,1), psi_det(1,1,1), N_int, e00)
|
||
|
|
do i = 2, N_det
|
||
|
|
call htilde_mu_mat_bi_ortho_tot(psi_det(1,1,i), psi_det(1,1,1), N_int, hi0)
|
||
|
|
call htilde_mu_mat_bi_ortho_tot(psi_det(1,1,1), psi_det(1,1,i), N_int, h0i)
|
||
|
|
call htilde_mu_mat_bi_ortho_tot(psi_det(1,1,i), psi_det(1,1,i), N_int, ei)
|
||
|
|
delta_e = e00 - ei
|
||
|
|
coef = hi0/delta_e
|
||
|
|
norm += coef*coef
|
||
|
|
e_corr += dabs(coef* h0i)
|
||
|
|
enddo
|
||
|
|
print*,'e_corr = ',e_corr
|
||
|
|
print*,'norm = ',norm
|
||
|
|
|
||
|
|
end
|