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qp2/plugins/local/tc_bi_ortho/test_tc_two_rdm.irp.f

68 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,s1,s2
double precision :: rdm, integral, accu,ref, accu_new ,rdm_new
double precision :: hmono, htwoe, hthree, htot
accu = 0.d0
accu_new = 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(p2,p1,h2,h1)
accu += integral * rdm
rdm_new = 0.d0
do s2 = 1, 2
do s1 = 1, 2
rdm_new += tc_two_rdm_s1s2(p2,p1,h2,h1,s1,s2)
enddo
enddo
accu_new += integral * rdm_new
enddo
enddo
enddo
enddo
accu *= 0.5d0
accu_new *= 0.5d0
print*,'accu = ',accu
print*,'accu_new = ',accu_new
ref = 0.d0
do i = 1, N_det
do j = 1, N_det
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
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
print*,'delta= ',ref-accu
end