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