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https://github.com/QuantumPackage/qp2.git
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171 lines
4.8 KiB
Fortran
171 lines
4.8 KiB
Fortran
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! ---
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program test_tc
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implicit none
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my_grid_becke = .True.
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PROVIDE tc_grid1_a tc_grid1_r
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my_n_pt_r_grid = tc_grid1_r
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my_n_pt_a_grid = tc_grid1_a
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touch my_grid_becke my_n_pt_r_grid my_n_pt_a_grid
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read_wf = .True.
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touch read_wf
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call provide_all_three_ints_bi_ortho()
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call routine_h_triple_left
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call routine_h_triple_right
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! call routine_test_s2_davidson
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end
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subroutine routine_h_triple_right
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implicit none
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logical :: do_right
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integer :: sze ,i, N_st, j
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double precision :: sij, accu_e, accu_s, accu_e_0, accu_s_0
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double precision, allocatable :: v_0_ref(:,:),u_0(:,:),s_0_ref(:,:)
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double precision, allocatable :: v_0_new(:,:),s_0_new(:,:)
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sze = N_det
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N_st = 1
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allocate(v_0_ref(N_det,1),u_0(N_det,1),s_0_ref(N_det,1),s_0_new(N_det,1),v_0_new(N_det,1))
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print*,'Checking first the Right '
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do i = 1, sze
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u_0(i,1) = psi_r_coef_bi_ortho(i,1)
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enddo
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double precision :: wall0,wall1
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call wall_time(wall0)
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call H_tc_s2_u_0_with_pure_three_omp(v_0_ref,s_0_ref, u_0,N_st,sze)
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call wall_time(wall1)
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print*,'time for omp',wall1 - wall0
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call wall_time(wall0)
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call H_tc_s2_u_0_with_pure_three(v_0_new, s_0_new, u_0, N_st, sze)
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call wall_time(wall1)
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print*,'time serial ',wall1 - wall0
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accu_e = 0.d0
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accu_s = 0.d0
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do i = 1, sze
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accu_e += dabs(v_0_ref(i,1) - v_0_new(i,1))
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accu_s += dabs(s_0_ref(i,1) - s_0_new(i,1))
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enddo
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print*,'accu_e = ',accu_e
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print*,'accu_s = ',accu_s
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end
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subroutine routine_h_triple_left
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implicit none
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logical :: do_right
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integer :: sze ,i, N_st, j
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double precision :: sij, accu_e, accu_s, accu_e_0, accu_s_0
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double precision, allocatable :: v_0_ref(:,:),u_0(:,:),s_0_ref(:,:)
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double precision, allocatable :: v_0_new(:,:),s_0_new(:,:)
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sze = N_det
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N_st = 1
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allocate(v_0_ref(N_det,1),u_0(N_det,1),s_0_ref(N_det,1),s_0_new(N_det,1),v_0_new(N_det,1))
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print*,'Checking the Left '
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do i = 1, sze
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u_0(i,1) = psi_l_coef_bi_ortho(i,1)
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enddo
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double precision :: wall0,wall1
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call wall_time(wall0)
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call H_tc_s2_dagger_u_0_with_pure_three_omp(v_0_ref,s_0_ref, u_0,N_st,sze)
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call wall_time(wall1)
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print*,'time for omp',wall1 - wall0
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call wall_time(wall0)
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call H_tc_s2_dagger_u_0_with_pure_three(v_0_new, s_0_new, u_0, N_st, sze)
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call wall_time(wall1)
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print*,'time serial ',wall1 - wall0
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accu_e = 0.d0
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accu_s = 0.d0
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do i = 1, sze
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accu_e += dabs(v_0_ref(i,1) - v_0_new(i,1))
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accu_s += dabs(s_0_ref(i,1) - s_0_new(i,1))
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enddo
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print*,'accu_e = ',accu_e
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print*,'accu_s = ',accu_s
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end
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subroutine routine_test_s2_davidson
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implicit none
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double precision, allocatable :: H_jj(:),vec_tmp(:,:), energies(:) , s2(:)
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integer :: i,istate
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logical :: converged
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external H_tc_s2_dagger_u_0_opt
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external H_tc_s2_u_0_opt
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allocate(H_jj(N_det),vec_tmp(N_det,n_states_diag),energies(n_states_diag), s2(n_states_diag))
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do i = 1, N_det
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call htilde_mu_mat_bi_ortho_tot_slow(psi_det(1,1,i), psi_det(1,1,i), N_int, H_jj(i))
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enddo
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! Preparing the left-eigenvector
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print*,'Computing the left-eigenvector '
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vec_tmp = 0.d0
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do istate = 1, N_states
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vec_tmp(1:N_det,istate) = psi_l_coef_bi_ortho(1:N_det,istate)
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enddo
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do istate = N_states+1, n_states_diag
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vec_tmp(istate,istate) = 1.d0
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enddo
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do istate = 1, N_states
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leigvec_tc_bi_orth(1:N_det,istate) = vec_tmp(1:N_det,istate)
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enddo
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integer :: n_it_max
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n_it_max = 1
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call davidson_hs2_nonsym_b1space(vec_tmp, H_jj, s2, energies, N_det, n_states, n_states_diag, n_it_max, converged, H_tc_s2_dagger_u_0_opt)
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double precision, allocatable :: v_0_new(:,:),s_0_new(:,:)
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integer :: sze,N_st
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logical :: do_right
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sze = N_det
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N_st = 1
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do_right = .False.
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allocate(s_0_new(N_det,1),v_0_new(N_det,1))
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call H_tc_s2_u_0_nstates_openmp(v_0_new,s_0_new,vec_tmp,N_st,sze, do_right)
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double precision :: accu_e_0, accu_s_0
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accu_e_0 = 0.d0
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accu_s_0 = 0.d0
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do i = 1, sze
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accu_e_0 += v_0_new(i,1) * vec_tmp(i,1)
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accu_s_0 += s_0_new(i,1) * vec_tmp(i,1)
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enddo
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print*,'energies = ',energies
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print*,'s2 = ',s2
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print*,'accu_e_0',accu_e_0
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print*,'accu_s_0',accu_s_0
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! Preparing the right-eigenvector
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print*,'Computing the right-eigenvector '
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vec_tmp = 0.d0
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do istate = 1, N_states
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vec_tmp(1:N_det,istate) = psi_r_coef_bi_ortho(1:N_det,istate)
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enddo
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do istate = N_states+1, n_states_diag
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vec_tmp(istate,istate) = 1.d0
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enddo
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do istate = 1, N_states
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leigvec_tc_bi_orth(1:N_det,istate) = vec_tmp(1:N_det,istate)
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enddo
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n_it_max = 1
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call davidson_hs2_nonsym_b1space(vec_tmp, H_jj, s2, energies, N_det, n_states, n_states_diag, n_it_max, converged, H_tc_s2_u_0_opt)
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sze = N_det
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N_st = 1
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do_right = .True.
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v_0_new = 0.d0
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s_0_new = 0.d0
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call H_tc_s2_u_0_nstates_openmp(v_0_new,s_0_new,vec_tmp,N_st,sze, do_right)
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accu_e_0 = 0.d0
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accu_s_0 = 0.d0
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do i = 1, sze
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accu_e_0 += v_0_new(i,1) * vec_tmp(i,1)
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accu_s_0 += s_0_new(i,1) * vec_tmp(i,1)
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enddo
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print*,'energies = ',energies
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print*,'s2 = ',s2
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print*,'accu_e_0',accu_e_0
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print*,'accu_s_0',accu_s_0
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end
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