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qp2/src/tc_bi_ortho/tc_utils.irp.f

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2023-04-05 15:59:38 +02:00
subroutine write_tc_energy()
implicit none
integer :: i, j, k
double precision :: hmono, htwoe, hthree, htot
double precision :: E_TC, O_TC
do k = 1, n_states
E_TC = 0.d0
do i = 1, N_det
do j = 1, N_det
!htot = htilde_matrix_elmt_bi_ortho(i,j)
call htilde_mu_mat_bi_ortho(psi_det(1,1,i), psi_det(1,1,j), N_int, hmono, htwoe, hthree, htot)
E_TC = E_TC + psi_l_coef_bi_ortho(i,k) * psi_r_coef_bi_ortho(j,k) * htot
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!E_TC = E_TC + leigvec_tc_bi_orth(i,k) * reigvec_tc_bi_orth(j,k) * htot
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enddo
enddo
O_TC = 0.d0
do i = 1, N_det
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!O_TC = O_TC + leigvec_tc_bi_orth(i,k) * reigvec_tc_bi_orth(i,k)
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O_TC = O_TC + psi_l_coef_bi_ortho(i,k) * psi_r_coef_bi_ortho(i,k)
enddo
print *, ' state :', k
print *, " E_TC = ", E_TC / O_TC
print *, " O_TC = ", O_TC
enddo
end