mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-06-27 15:42:41 +02:00
61 lines
1.6 KiB
Fortran
61 lines
1.6 KiB
Fortran
|
program test_tc_rdm
|
||
|
|
|
||
|
|
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.
|
||
|
|
PROVIDE tc_grid1_a tc_grid1_r
|
||
|
|
my_n_pt_r_grid = tc_grid1_r
|
||
|
|
my_n_pt_a_grid = tc_grid1_a
|
||
|
|
touch my_grid_becke my_n_pt_r_grid my_n_pt_a_grid
|
||
|
|
|
||
|
|
read_wf = .True.
|
||
|
|
touch read_wf
|
||
|
|
|
||
|
|
print*, ' nb of states = ', N_states
|
||
|
|
print*, ' nb of det = ', N_det
|
||
|
|
|
||
|
|
call test()
|
||
|
|
|
||
|
|
end
|
||
|
|
|
||
|
|
subroutine test
|
||
|
|
implicit none
|
||
|
|
integer :: h1,p1,h2,p2,i,j,istate
|
||
|
|
double precision :: rdm, integral, accu,ref
|
||
|
|
double precision :: hmono, htwoe, hthree, htot
|
||
|
|
accu = 0.d0
|
||
|
|
do h1 = 1, mo_num
|
||
|
|
do p1 = 1, mo_num
|
||
|
|
do h2 = 1, mo_num
|
||
|
|
do p2 = 1, mo_num
|
||
|
|
integral = mo_bi_ortho_tc_two_e(p2,p1,h2,h1)
|
||
|
|
rdm = tc_two_rdm(p1,h1,p2,h2)
|
||
|
|
accu += integral * rdm
|
||
|
|
enddo
|
||
|
|
enddo
|
||
|
|
enddo
|
||
|
|
enddo
|
||
|
|
accu *= 0.5d0
|
||
|
|
print*,'accu = ',accu
|
||
|
|
! print*,tc_two_rdm(1,1,1,1),mo_bi_ortho_tc_two_e(1,1,1,1)
|
||
|
|
ref = 0.d0
|
||
|
|
do i = 1, N_det
|
||
|
|
do j = 1, N_det
|
||
|
|
! if(i.ne.j)cycle
|
||
|
|
call htilde_mu_mat_opt_bi_ortho(psi_det(1,1,i), psi_det(1,1,j), N_int, hmono, htwoe, hthree, htot)
|
||
|
|
do istate = 1,N_states
|
||
|
|
! print*,'i,j',i,j,psi_l_coef_bi_ortho(i,istate) * psi_r_coef_bi_ortho(j,istate) * state_average_weight(istate) * htwoe
|
||
|
|
! print*,psi_l_coef_bi_ortho(i,istate) * psi_r_coef_bi_ortho(j,istate) , htwoe
|
||
|
|
ref += psi_l_coef_bi_ortho(i,istate) * psi_r_coef_bi_ortho(j,istate) * state_average_weight(istate) * htwoe
|
||
|
|
enddo
|
||
|
|
enddo
|
||
|
|
enddo
|
||
|
|
print*,' ref = ',ref
|
||
|
|
|
||
|
|
end
|