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148 lines
4.0 KiB
Fortran
148 lines
4.0 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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double precision, allocatable :: E_TC_tmp(:), E_1e_tmp(:), E_2e_tmp(:), E_3e_tmp(:)
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! GS
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! ---
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allocate(E_TC_tmp(N_det), E_1e_tmp(N_det), E_2e_tmp(N_det), E_3e_tmp(N_det))
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!$OMP PARALLEL &
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!$OMP DEFAULT (NONE) &
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!$OMP PRIVATE(i, j, hmono, htwoe, hthree, htot) &
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!$OMP SHARED(N_det, psi_det, N_int, psi_l_coef_bi_ortho, psi_r_coef_bi_ortho, &
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!$OMP E_TC_tmp, E_1e_tmp, E_2e_tmp, E_3e_tmp)
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!$OMP DO
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do i = 1, N_det
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E_TC_tmp(i) = 0.d0
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E_1e_tmp(i) = 0.d0
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E_2e_tmp(i) = 0.d0
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E_3e_tmp(i) = 0.d0
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do j = 1, N_det
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call htilde_mu_mat_opt_bi_ortho(psi_det(1,1,i), psi_det(1,1,j), N_int, hmono, htwoe, hthree, htot)
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E_TC_tmp(i) = E_TC_tmp(i) + psi_l_coef_bi_ortho(i,1) * psi_r_coef_bi_ortho(j,1) * htot
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E_1e_tmp(i) = E_1e_tmp(i) + psi_l_coef_bi_ortho(i,1) * psi_r_coef_bi_ortho(j,1) * hmono
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E_2e_tmp(i) = E_2e_tmp(i) + psi_l_coef_bi_ortho(i,1) * psi_r_coef_bi_ortho(j,1) * htwoe
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E_3e_tmp(i) = E_3e_tmp(i) + psi_l_coef_bi_ortho(i,1) * psi_r_coef_bi_ortho(j,1) * hthree
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enddo
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enddo
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!$OMP END DO
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!$OMP END PARALLEL
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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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E_TC = 0.d0
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O_TC = 0.d0
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do i = 1, N_det
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E_1e = E_1e + E_1e_tmp(i)
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E_2e = E_2e + E_2e_tmp(i)
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E_3e = E_3e + E_3e_tmp(i)
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E_TC = E_TC + E_TC_tmp(i)
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O_TC = O_TC + psi_l_coef_bi_ortho(i,1) * psi_r_coef_bi_ortho(i,1)
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enddo
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print *, ' state :', 1
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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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call ezfio_set_tc_bi_ortho_tc_gs_energy(E_TC/O_TC)
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! ---
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! ES
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! ---
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do k = 2, 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_opt_bi_ortho(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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deallocate(E_TC_tmp, E_1e_tmp, E_2e_tmp, E_3e_tmp)
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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_opt_bi_ortho(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_opt_bi_ortho(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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subroutine write_tc_gs_var_HF()
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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 :: SIGMA_TC
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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_opt_bi_ortho(psi_det(1,1,j), psi_det(1,1,1), N_int, hmono, htwoe, hthree, htot)
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SIGMA_TC = SIGMA_TC + htot * htot
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enddo
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print *, " SIGMA_TC = ", SIGMA_TC
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call ezfio_set_tc_bi_ortho_tc_gs_var(SIGMA_TC)
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end
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! ---
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