subroutine write_tc_energy() implicit none integer :: i, j, k double precision :: hmono, htwoe, hthree, htot double precision :: E_TC, O_TC double precision :: E_1e, E_2e, E_3e do k = 1, n_states E_TC = 0.d0 E_1e = 0.d0 E_2e = 0.d0 E_3e = 0.d0 do i = 1, N_det do j = 1, N_det call htilde_mu_mat_bi_ortho_slow(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 E_1e = E_1e + psi_l_coef_bi_ortho(i,k) * psi_r_coef_bi_ortho(j,k) * hmono E_2e = E_2e + psi_l_coef_bi_ortho(i,k) * psi_r_coef_bi_ortho(j,k) * htwoe E_3e = E_3e + psi_l_coef_bi_ortho(i,k) * psi_r_coef_bi_ortho(j,k) * hthree enddo enddo O_TC = 0.d0 do i = 1, N_det 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 *, " E_1e = ", E_1e / O_TC print *, " E_2e = ", E_2e / O_TC print *, " E_3e = ", E_3e / O_TC print *, " O_TC = ", O_TC enddo end ! --- subroutine write_tc_var() implicit none integer :: i, j, k double precision :: hmono, htwoe, hthree, htot_1j, htot_j1 double precision :: SIGMA_TC do k = 1, n_states SIGMA_TC = 0.d0 do j = 2, N_det call htilde_mu_mat_bi_ortho_slow(psi_det(1,1,1), psi_det(1,1,j), N_int, hmono, htwoe, hthree, htot_1j) call htilde_mu_mat_bi_ortho_slow(psi_det(1,1,j), psi_det(1,1,1), N_int, hmono, htwoe, hthree, htot_j1) SIGMA_TC = SIGMA_TC + htot_1j * htot_j1 enddo print *, " state : ", k print *, " SIGMA_TC = ", SIGMA_TC enddo end ! ---