1099 lines
29 KiB
Fortran
1099 lines
29 KiB
Fortran
program test_ints
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BEGIN_DOC
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! TODO : Put the documentation of the program here
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END_DOC
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implicit none
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print *, ' starting test_ints ...'
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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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my_extra_grid_becke = .True.
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my_n_pt_r_extra_grid = 30
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my_n_pt_a_extra_grid = 50 ! small extra_grid for quick debug
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touch my_extra_grid_becke my_n_pt_r_extra_grid my_n_pt_a_extra_grid
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!! OK
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! call routine_int2_u_grad1u_j1b2
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! OK
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! call routine_v_ij_erf_rk_cst_mu_j1b
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! OK
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! call routine_x_v_ij_erf_rk_cst_mu_j1b
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! OK
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! call routine_int2_u2_j1b2
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! OK
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! call routine_int2_u_grad1u_x_j1b2
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! OK
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! call routine_int2_grad1u2_grad2u2_j1b2
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! call routine_int2_u_grad1u_j1b2
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! call test_total_grad_lapl
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! call test_total_grad_square
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! call test_int2_grad1_u12_ao_test
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! call routine_v_ij_u_cst_mu_j1b_test
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! call test_ao_tc_int_chemist
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! call test_grid_points_ao
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! call test_tc_scf
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!call test_int_gauss
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!call test_fock_3e_uhf_ao()
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!call test_fock_3e_uhf_mo()
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!call test_tc_grad_and_lapl_ao()
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!call test_tc_grad_square_ao()
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!call test_two_e_tc_non_hermit_integral()
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! call test_tc_grad_square_ao_test()
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!!PROVIDE TC_HF_energy VARTC_HF_energy
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!!print *, ' TC_HF_energy = ', TC_HF_energy
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!!print *, ' VARTC_HF_energy = ', VARTC_HF_energy
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call test_old_ints
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end
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! ---
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subroutine test_tc_scf
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implicit none
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integer :: i
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! provide int2_u_grad1u_x_j1b2_test
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provide x_v_ij_erf_rk_cst_mu_j1b_test
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! do i = 1, ng_fit_jast
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! print*,expo_gauss_1_erf_x_2(i),coef_gauss_1_erf_x_2(i)
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! enddo
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! provide tc_grad_square_ao_test
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! provide tc_grad_and_lapl_ao_test
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! provide int2_u_grad1u_x_j1b2_test
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! provide x_v_ij_erf_rk_cst_mu_j1b_test
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! print*,'TC_HF_energy = ',TC_HF_energy
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! print*,'grad_non_hermit = ',grad_non_hermit
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end
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subroutine test_ao_tc_int_chemist
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implicit none
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provide ao_tc_int_chemist
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! provide ao_tc_int_chemist_test
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! provide tc_grad_square_ao_test
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! provide tc_grad_and_lapl_ao_test
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end
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! ---
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subroutine routine_test_j1b
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implicit none
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integer :: i,icount,j
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icount = 0
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do i = 1, List_all_comb_b3_size
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if(dabs(List_all_comb_b3_coef(i)).gt.1.d-10)then
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print*,''
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print*,List_all_comb_b3_expo(i),List_all_comb_b3_coef(i)
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print*,List_all_comb_b3_cent(1:3,i)
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print*,''
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icount += 1
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endif
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enddo
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print*,'List_all_comb_b3_coef,icount = ',List_all_comb_b3_size,icount
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do i = 1, ao_num
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do j = 1, ao_num
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do icount = 1, List_comb_thr_b3_size(j,i)
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print*,'',j,i
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print*,List_comb_thr_b3_expo(icount,j,i),List_comb_thr_b3_coef(icount,j,i)
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print*,List_comb_thr_b3_cent(1:3,icount,j,i)
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print*,''
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enddo
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! enddo
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enddo
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enddo
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print*,'max_List_comb_thr_b3_size = ',max_List_comb_thr_b3_size,List_all_comb_b3_size
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end
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subroutine routine_int2_u_grad1u_j1b2
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implicit none
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integer :: i,j,ipoint,k,l
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double precision :: weight,accu_relat, accu_abs, contrib
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double precision, allocatable :: array(:,:,:,:), array_ref(:,:,:,:)
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allocate(array(ao_num, ao_num, ao_num, ao_num))
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array = 0.d0
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allocate(array_ref(ao_num, ao_num, ao_num, ao_num))
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array_ref = 0.d0
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do ipoint = 1, n_points_final_grid
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weight = final_weight_at_r_vector(ipoint)
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do k = 1, ao_num
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do l = 1, ao_num
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do i = 1, ao_num
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do j = 1, ao_num
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array(j,i,l,k) += int2_u_grad1u_j1b2_test(j,i,ipoint) * aos_in_r_array(k,ipoint) * aos_in_r_array(l,ipoint) * weight
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array_ref(j,i,l,k) += int2_u_grad1u_j1b2(j,i,ipoint) * aos_in_r_array(k,ipoint) * aos_in_r_array(l,ipoint) * weight
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enddo
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enddo
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enddo
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enddo
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enddo
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accu_relat = 0.d0
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accu_abs = 0.d0
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do k = 1, ao_num
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do l = 1, ao_num
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do i = 1, ao_num
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do j = 1, ao_num
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contrib = dabs(array(j,i,l,k) - array_ref(j,i,l,k))
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accu_abs += contrib
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if(dabs(array_ref(j,i,l,k)).gt.1.d-10)then
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accu_relat += contrib/dabs(array_ref(j,i,l,k))
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endif
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enddo
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enddo
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enddo
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enddo
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print*,'******'
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print*,'******'
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print*,'routine_int2_u_grad1u_j1b2'
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print*,'accu_abs = ',accu_abs/dble(ao_num)**4
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print*,'accu_relat = ',accu_relat/dble(ao_num)**4
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end
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subroutine routine_v_ij_erf_rk_cst_mu_j1b
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implicit none
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integer :: i,j,ipoint,k,l
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double precision :: weight,accu_relat, accu_abs, contrib
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double precision, allocatable :: array(:,:,:,:), array_ref(:,:,:,:)
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allocate(array(ao_num, ao_num, ao_num, ao_num))
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array = 0.d0
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allocate(array_ref(ao_num, ao_num, ao_num, ao_num))
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array_ref = 0.d0
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do ipoint = 1, n_points_final_grid
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weight = final_weight_at_r_vector(ipoint)
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do k = 1, ao_num
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do l = 1, ao_num
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do i = 1, ao_num
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do j = 1, ao_num
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array(j,i,l,k) += v_ij_erf_rk_cst_mu_j1b_test(j,i,ipoint) * aos_in_r_array(k,ipoint) * aos_in_r_array(l,ipoint) * weight
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array_ref(j,i,l,k) += v_ij_erf_rk_cst_mu_j1b(j,i,ipoint) * aos_in_r_array(k,ipoint) * aos_in_r_array(l,ipoint) * weight
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enddo
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enddo
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enddo
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enddo
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enddo
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accu_relat = 0.d0
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accu_abs = 0.d0
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do k = 1, ao_num
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do l = 1, ao_num
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do i = 1, ao_num
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do j = 1, ao_num
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contrib = dabs(array(j,i,l,k) - array_ref(j,i,l,k))
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accu_abs += contrib
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if(dabs(array_ref(j,i,l,k)).gt.1.d-10)then
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accu_relat += contrib/dabs(array_ref(j,i,l,k))
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endif
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enddo
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enddo
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enddo
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enddo
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print*,'******'
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print*,'******'
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print*,'routine_v_ij_erf_rk_cst_mu_j1b'
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print*,'accu_abs = ',accu_abs/dble(ao_num)**4
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print*,'accu_relat = ',accu_relat/dble(ao_num)**4
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end
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subroutine routine_x_v_ij_erf_rk_cst_mu_j1b
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implicit none
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integer :: i,j,ipoint,k,l,m
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double precision :: weight,accu_relat, accu_abs, contrib
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double precision, allocatable :: array(:,:,:,:), array_ref(:,:,:,:)
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allocate(array(ao_num, ao_num, ao_num, ao_num))
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array = 0.d0
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allocate(array_ref(ao_num, ao_num, ao_num, ao_num))
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array_ref = 0.d0
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do ipoint = 1, n_points_final_grid
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weight = final_weight_at_r_vector(ipoint)
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do k = 1, ao_num
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do l = 1, ao_num
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do i = 1, ao_num
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do j = 1, ao_num
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do m = 1, 3
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array(j,i,l,k) += x_v_ij_erf_rk_cst_mu_j1b_test(j,i,ipoint,m) * aos_grad_in_r_array_transp(m,k,ipoint) * aos_in_r_array(l,ipoint) * weight
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array_ref(j,i,l,k) += x_v_ij_erf_rk_cst_mu_j1b (j,i,ipoint,m) * aos_grad_in_r_array_transp(m,k,ipoint) * aos_in_r_array(l,ipoint) * weight
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enddo
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enddo
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enddo
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enddo
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enddo
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enddo
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accu_relat = 0.d0
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accu_abs = 0.d0
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do k = 1, ao_num
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do l = 1, ao_num
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do i = 1, ao_num
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do j = 1, ao_num
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contrib = dabs(array(j,i,l,k) - array_ref(j,i,l,k))
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accu_abs += contrib
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if(dabs(array_ref(j,i,l,k)).gt.1.d-10)then
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accu_relat += contrib/dabs(array_ref(j,i,l,k))
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endif
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enddo
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enddo
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enddo
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enddo
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print*,'******'
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print*,'******'
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print*,'routine_x_v_ij_erf_rk_cst_mu_j1b'
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print*,'accu_abs = ',accu_abs/dble(ao_num)**4
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print*,'accu_relat = ',accu_relat/dble(ao_num)**4
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end
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subroutine routine_v_ij_u_cst_mu_j1b_test
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implicit none
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integer :: i,j,ipoint,k,l
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double precision :: weight,accu_relat, accu_abs, contrib
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double precision, allocatable :: array(:,:,:,:), array_ref(:,:,:,:)
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allocate(array(ao_num, ao_num, ao_num, ao_num))
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array = 0.d0
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allocate(array_ref(ao_num, ao_num, ao_num, ao_num))
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array_ref = 0.d0
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do ipoint = 1, n_points_final_grid
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weight = final_weight_at_r_vector(ipoint)
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do k = 1, ao_num
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do l = 1, ao_num
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do i = 1, ao_num
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do j = 1, ao_num
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array(j,i,l,k) += v_ij_u_cst_mu_j1b_test(j,i,ipoint) * aos_in_r_array(k,ipoint) * aos_in_r_array(l,ipoint) * weight
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array_ref(j,i,l,k) += v_ij_u_cst_mu_j1b_fit (j,i,ipoint) * aos_in_r_array(k,ipoint) * aos_in_r_array(l,ipoint) * weight
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enddo
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enddo
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enddo
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enddo
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enddo
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accu_relat = 0.d0
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accu_abs = 0.d0
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do k = 1, ao_num
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do l = 1, ao_num
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do i = 1, ao_num
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do j = 1, ao_num
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contrib = dabs(array(j,i,l,k) - array_ref(j,i,l,k))
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accu_abs += contrib
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if(dabs(array_ref(j,i,l,k)).gt.1.d-10)then
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accu_relat += contrib/dabs(array_ref(j,i,l,k))
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endif
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enddo
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enddo
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enddo
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enddo
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print*,'******'
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print*,'******'
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print*,'routine_v_ij_u_cst_mu_j1b_test'
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print*,'accu_abs = ',accu_abs/dble(ao_num)**4
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print*,'accu_relat = ',accu_relat/dble(ao_num)**4
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end
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subroutine routine_int2_grad1u2_grad2u2_j1b2
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implicit none
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integer :: i,j,ipoint,k,l
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integer :: ii , jj
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double precision :: weight,accu_relat, accu_abs, contrib
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double precision, allocatable :: array(:,:,:,:), array_ref(:,:,:,:)
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double precision, allocatable :: ints(:,:,:)
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allocate(ints(ao_num, ao_num, n_points_final_grid))
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! do ipoint = 1, n_points_final_grid
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! do i = 1, ao_num
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! do j = 1, ao_num
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! read(33,*)ints(j,i,ipoint)
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! enddo
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! enddo
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! enddo
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allocate(array(ao_num, ao_num, ao_num, ao_num))
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array = 0.d0
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allocate(array_ref(ao_num, ao_num, ao_num, ao_num))
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array_ref = 0.d0
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do ipoint = 1, n_points_final_grid
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weight = final_weight_at_r_vector(ipoint)
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do k = 1, ao_num
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do l = 1, ao_num
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do i = 1, ao_num
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do j = 1, ao_num
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array(j,i,l,k) += int2_grad1u2_grad2u2_j1b2_test(j,i,ipoint) * aos_in_r_array(k,ipoint) * aos_in_r_array(l,ipoint) * weight
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! !array(j,i,l,k) += int2_grad1u2_grad2u2_j1b2_test(j,i,ipoint) * aos_in_r_array(k,ipoint) * aos_in_r_array(l,ipoint) * weight
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! array_ref(j,i,l,k) += int2_grad1u2_grad2u2_j1b2_test(j,i,ipoint) * aos_in_r_array(k,ipoint) * aos_in_r_array(l,ipoint) * weight
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! !array(j,i,l,k) += ints(j,i,ipoint) * aos_in_r_array(k,ipoint) * aos_in_r_array(l,ipoint) * weight
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! array_ref(j,i,l,k) += int2_grad1u2_grad2u2_j1b2(j,i,ipoint) * aos_in_r_array(k,ipoint) * aos_in_r_array(l,ipoint) * weight
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array_ref(j,i,l,k) += ints(j,i,ipoint) * aos_in_r_array(k,ipoint) * aos_in_r_array(l,ipoint) * weight
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! if(dabs(int2_grad1u2_grad2u2_j1b2_test(j,i,ipoint)).gt.1.d-6)then
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! if(dabs(int2_grad1u2_grad2u2_j1b2_test(j,i,ipoint) - int2_grad1u2_grad2u2_j1b2_test(j,i,ipoint)).gt.1.d-6)then
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! print*,j,i,ipoint
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! print*,int2_grad1u2_grad2u2_j1b2_test(j,i,ipoint) , int2_grad1u2_grad2u2_j1b2_test(j,i,ipoint), dabs(int2_grad1u2_grad2u2_j1b2_test(j,i,ipoint) - int2_grad1u2_grad2u2_j1b2_test(j,i,ipoint))
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! print*,int2_grad1u2_grad2u2_j1b2_test(i,j,ipoint) , int2_grad1u2_grad2u2_j1b2_test(i,j,ipoint), dabs(int2_grad1u2_grad2u2_j1b2_test(i,j,ipoint) - int2_grad1u2_grad2u2_j1b2_test(i,j,ipoint))
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! stop
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! endif
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! endif
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enddo
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enddo
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enddo
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enddo
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enddo
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double precision :: e_ref, e_new
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accu_relat = 0.d0
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accu_abs = 0.d0
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e_ref = 0.d0
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e_new = 0.d0
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do ii = 1, elec_alpha_num
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do jj = ii, elec_alpha_num
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do k = 1, ao_num
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do l = 1, ao_num
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do i = 1, ao_num
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do j = 1, ao_num
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e_ref += mo_coef(j,ii) * mo_coef(i,ii) * array_ref(j,i,l,k) * mo_coef(l,jj) * mo_coef(k,jj)
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e_new += mo_coef(j,ii) * mo_coef(i,ii) * array(j,i,l,k) * mo_coef(l,jj) * mo_coef(k,jj)
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contrib = dabs(array(j,i,l,k) - array_ref(j,i,l,k))
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accu_abs += contrib
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! if(dabs(array_ref(j,i,l,k)).gt.1.d-10)then
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! accu_relat += contrib/dabs(array_ref(j,i,l,k))
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! endif
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enddo
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enddo
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enddo
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enddo
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enddo
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enddo
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print*,'e_ref = ',e_ref
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print*,'e_new = ',e_new
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! print*,'accu_abs = ',accu_abs/dble(ao_num)**4
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! print*,'accu_relat = ',accu_relat/dble(ao_num)**4
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end
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subroutine routine_int2_u2_j1b2
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implicit none
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integer :: i,j,ipoint,k,l
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double precision :: weight,accu_relat, accu_abs, contrib
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double precision, allocatable :: array(:,:,:,:), array_ref(:,:,:,:)
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allocate(array(ao_num, ao_num, ao_num, ao_num))
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array = 0.d0
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allocate(array_ref(ao_num, ao_num, ao_num, ao_num))
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array_ref = 0.d0
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do ipoint = 1, n_points_final_grid
|
|
weight = final_weight_at_r_vector(ipoint)
|
|
do k = 1, ao_num
|
|
do l = 1, ao_num
|
|
do i = 1, ao_num
|
|
do j = 1, ao_num
|
|
array(j,i,l,k) += int2_u2_j1b2_test(j,i,ipoint) * aos_in_r_array(k,ipoint) * aos_in_r_array(l,ipoint) * weight
|
|
array_ref(j,i,l,k) += int2_u2_j1b2(j,i,ipoint) * aos_in_r_array(k,ipoint) * aos_in_r_array(l,ipoint) * weight
|
|
enddo
|
|
enddo
|
|
enddo
|
|
enddo
|
|
enddo
|
|
accu_relat = 0.d0
|
|
accu_abs = 0.d0
|
|
do k = 1, ao_num
|
|
do l = 1, ao_num
|
|
do i = 1, ao_num
|
|
do j = 1, ao_num
|
|
contrib = dabs(array(j,i,l,k) - array_ref(j,i,l,k))
|
|
accu_abs += contrib
|
|
if(dabs(array_ref(j,i,l,k)).gt.1.d-10)then
|
|
accu_relat += contrib/dabs(array_ref(j,i,l,k))
|
|
endif
|
|
enddo
|
|
enddo
|
|
enddo
|
|
enddo
|
|
print*,'******'
|
|
print*,'******'
|
|
print*,'routine_int2_u2_j1b2'
|
|
print*,'accu_abs = ',accu_abs/dble(ao_num)**4
|
|
print*,'accu_relat = ',accu_relat/dble(ao_num)**4
|
|
|
|
|
|
|
|
end
|
|
|
|
|
|
subroutine routine_int2_u_grad1u_x_j1b2
|
|
implicit none
|
|
integer :: i,j,ipoint,k,l,m
|
|
double precision :: weight,accu_relat, accu_abs, contrib
|
|
double precision, allocatable :: array(:,:,:,:), array_ref(:,:,:,:)
|
|
|
|
allocate(array(ao_num, ao_num, ao_num, ao_num))
|
|
array = 0.d0
|
|
allocate(array_ref(ao_num, ao_num, ao_num, ao_num))
|
|
array_ref = 0.d0
|
|
do ipoint = 1, n_points_final_grid
|
|
weight = final_weight_at_r_vector(ipoint)
|
|
do k = 1, ao_num
|
|
do l = 1, ao_num
|
|
do i = 1, ao_num
|
|
do j = 1, ao_num
|
|
do m = 1, 3
|
|
array(j,i,l,k) += int2_u_grad1u_x_j1b2_test(j,i,ipoint,m) * aos_grad_in_r_array_transp(m,k,ipoint) * aos_in_r_array(l,ipoint) * weight
|
|
array_ref(j,i,l,k) += int2_u_grad1u_x_j1b2 (j,i,ipoint,m) * aos_grad_in_r_array_transp(m,k,ipoint) * aos_in_r_array(l,ipoint) * weight
|
|
enddo
|
|
enddo
|
|
enddo
|
|
enddo
|
|
enddo
|
|
enddo
|
|
accu_relat = 0.d0
|
|
accu_abs = 0.d0
|
|
do k = 1, ao_num
|
|
do l = 1, ao_num
|
|
do i = 1, ao_num
|
|
do j = 1, ao_num
|
|
contrib = dabs(array(j,i,l,k) - array_ref(j,i,l,k))
|
|
accu_abs += contrib
|
|
if(dabs(array_ref(j,i,l,k)).gt.1.d-10)then
|
|
accu_relat += contrib/dabs(array_ref(j,i,l,k))
|
|
endif
|
|
enddo
|
|
enddo
|
|
enddo
|
|
enddo
|
|
print*,'******'
|
|
print*,'******'
|
|
print*,'routine_int2_u_grad1u_x_j1b2'
|
|
print*,'accu_abs = ',accu_abs/dble(ao_num)**4
|
|
print*,'accu_relat = ',accu_relat/dble(ao_num)**4
|
|
|
|
|
|
|
|
end
|
|
|
|
subroutine routine_v_ij_u_cst_mu_j1b
|
|
implicit none
|
|
integer :: i,j,ipoint,k,l
|
|
double precision :: weight,accu_relat, accu_abs, contrib
|
|
double precision, allocatable :: array(:,:,:,:), array_ref(:,:,:,:)
|
|
|
|
allocate(array(ao_num, ao_num, ao_num, ao_num))
|
|
array = 0.d0
|
|
allocate(array_ref(ao_num, ao_num, ao_num, ao_num))
|
|
array_ref = 0.d0
|
|
do ipoint = 1, n_points_final_grid
|
|
weight = final_weight_at_r_vector(ipoint)
|
|
do k = 1, ao_num
|
|
do l = 1, ao_num
|
|
do i = 1, ao_num
|
|
do j = 1, ao_num
|
|
array(j,i,l,k) += v_ij_u_cst_mu_j1b_test(j,i,ipoint) * aos_in_r_array(k,ipoint) * aos_in_r_array(l,ipoint) * weight
|
|
array_ref(j,i,l,k) += v_ij_u_cst_mu_j1b_fit (j,i,ipoint) * aos_in_r_array(k,ipoint) * aos_in_r_array(l,ipoint) * weight
|
|
enddo
|
|
enddo
|
|
enddo
|
|
enddo
|
|
enddo
|
|
accu_relat = 0.d0
|
|
accu_abs = 0.d0
|
|
do k = 1, ao_num
|
|
do l = 1, ao_num
|
|
do i = 1, ao_num
|
|
do j = 1, ao_num
|
|
contrib = dabs(array(j,i,l,k) - array_ref(j,i,l,k))
|
|
accu_abs += contrib
|
|
if(dabs(array_ref(j,i,l,k)).gt.1.d-10)then
|
|
accu_relat += contrib/dabs(array_ref(j,i,l,k))
|
|
endif
|
|
enddo
|
|
enddo
|
|
enddo
|
|
enddo
|
|
print*,'******'
|
|
print*,'******'
|
|
print*,'routine_v_ij_u_cst_mu_j1b'
|
|
print*,'accu_abs = ',accu_abs/dble(ao_num)**4
|
|
print*,'accu_relat = ',accu_relat/dble(ao_num)**4
|
|
|
|
end
|
|
|
|
! ---
|
|
|
|
subroutine test_fock_3e_uhf_ao()
|
|
|
|
implicit none
|
|
integer :: i, j
|
|
double precision :: diff_tot, diff_ij, thr_ih, norm
|
|
double precision, allocatable :: fock_3e_uhf_ao_a_mo(:,:), fock_3e_uhf_ao_b_mo(:,:)
|
|
|
|
thr_ih = 1d-7
|
|
|
|
PROVIDE fock_a_tot_3e_bi_orth fock_b_tot_3e_bi_orth
|
|
PROVIDE fock_3e_uhf_ao_a fock_3e_uhf_ao_b
|
|
|
|
! ---
|
|
|
|
allocate(fock_3e_uhf_ao_a_mo(mo_num,mo_num))
|
|
call ao_to_mo_bi_ortho( fock_3e_uhf_ao_a , size(fock_3e_uhf_ao_a , 1) &
|
|
, fock_3e_uhf_ao_a_mo, size(fock_3e_uhf_ao_a_mo, 1) )
|
|
|
|
norm = 0.d0
|
|
diff_tot = 0.d0
|
|
do i = 1, mo_num
|
|
do j = 1, mo_num
|
|
|
|
diff_ij = dabs(fock_3e_uhf_ao_a_mo(j,i) - fock_a_tot_3e_bi_orth(j,i))
|
|
if(diff_ij .gt. thr_ih) then
|
|
print *, ' difference on ', j, i
|
|
print *, ' MANU : ', fock_a_tot_3e_bi_orth(j,i)
|
|
print *, ' UHF : ', fock_3e_uhf_ao_a_mo (j,i)
|
|
!stop
|
|
endif
|
|
|
|
norm += dabs(fock_a_tot_3e_bi_orth(j,i))
|
|
diff_tot += diff_ij
|
|
enddo
|
|
enddo
|
|
print *, ' diff on F_a = ', diff_tot / norm
|
|
print *, ' '
|
|
|
|
deallocate(fock_3e_uhf_ao_a_mo)
|
|
|
|
! ---
|
|
|
|
allocate(fock_3e_uhf_ao_b_mo(mo_num,mo_num))
|
|
call ao_to_mo_bi_ortho( fock_3e_uhf_ao_b , size(fock_3e_uhf_ao_b , 1) &
|
|
, fock_3e_uhf_ao_b_mo, size(fock_3e_uhf_ao_b_mo, 1) )
|
|
|
|
norm = 0.d0
|
|
diff_tot = 0.d0
|
|
do i = 1, mo_num
|
|
do j = 1, mo_num
|
|
|
|
diff_ij = dabs(fock_3e_uhf_ao_b_mo(j,i) - fock_b_tot_3e_bi_orth(j,i))
|
|
if(diff_ij .gt. thr_ih) then
|
|
print *, ' difference on ', j, i
|
|
print *, ' MANU : ', fock_b_tot_3e_bi_orth(j,i)
|
|
print *, ' UHF : ', fock_3e_uhf_ao_b_mo (j,i)
|
|
!stop
|
|
endif
|
|
|
|
norm += dabs(fock_b_tot_3e_bi_orth(j,i))
|
|
diff_tot += diff_ij
|
|
enddo
|
|
enddo
|
|
print *, ' diff on F_b = ', diff_tot/norm
|
|
print *, ' '
|
|
|
|
deallocate(fock_3e_uhf_ao_b_mo)
|
|
|
|
! ---
|
|
|
|
end subroutine test_fock_3e_uhf_ao()
|
|
|
|
! ---
|
|
|
|
subroutine test_fock_3e_uhf_mo()
|
|
|
|
implicit none
|
|
integer :: i, j
|
|
double precision :: diff_tot, diff_ij, thr_ih, norm
|
|
|
|
thr_ih = 1d-12
|
|
|
|
PROVIDE fock_a_tot_3e_bi_orth fock_b_tot_3e_bi_orth
|
|
PROVIDE fock_3e_uhf_mo_a fock_3e_uhf_mo_b
|
|
|
|
! ---
|
|
|
|
norm = 0.d0
|
|
diff_tot = 0.d0
|
|
do i = 1, mo_num
|
|
do j = 1, mo_num
|
|
|
|
diff_ij = dabs(fock_3e_uhf_mo_a(j,i) - fock_a_tot_3e_bi_orth(j,i))
|
|
if(diff_ij .gt. thr_ih) then
|
|
print *, ' difference on ', j, i
|
|
print *, ' MANU : ', fock_a_tot_3e_bi_orth(j,i)
|
|
print *, ' UHF : ', fock_3e_uhf_mo_a (j,i)
|
|
!stop
|
|
endif
|
|
|
|
norm += dabs(fock_a_tot_3e_bi_orth(j,i))
|
|
diff_tot += diff_ij
|
|
enddo
|
|
enddo
|
|
print *, ' diff on F_a = ', diff_tot / norm
|
|
print *, ' norm_a = ', norm
|
|
print *, ' '
|
|
|
|
! ---
|
|
|
|
norm = 0.d0
|
|
diff_tot = 0.d0
|
|
do i = 1, mo_num
|
|
do j = 1, mo_num
|
|
|
|
diff_ij = dabs(fock_3e_uhf_mo_b(j,i) - fock_b_tot_3e_bi_orth(j,i))
|
|
if(diff_ij .gt. thr_ih) then
|
|
print *, ' difference on ', j, i
|
|
print *, ' MANU : ', fock_b_tot_3e_bi_orth(j,i)
|
|
print *, ' UHF : ', fock_3e_uhf_mo_b (j,i)
|
|
!stop
|
|
endif
|
|
|
|
norm += dabs(fock_b_tot_3e_bi_orth(j,i))
|
|
diff_tot += diff_ij
|
|
enddo
|
|
enddo
|
|
print *, ' diff on F_b = ', diff_tot/norm
|
|
print *, ' norm_b = ', norm
|
|
print *, ' '
|
|
|
|
! ---
|
|
|
|
end subroutine test_fock_3e_uhf_mo
|
|
|
|
! ---
|
|
|
|
subroutine test_total_grad_lapl
|
|
implicit none
|
|
integer :: i,j,ipoint,k,l
|
|
double precision :: weight,accu_relat, accu_abs, contrib
|
|
accu_relat = 0.d0
|
|
accu_abs = 0.d0
|
|
do k = 1, ao_num
|
|
do l = 1, ao_num
|
|
do i = 1, ao_num
|
|
do j = 1, ao_num
|
|
contrib = dabs(tc_grad_and_lapl_ao_test(j,i,l,k) - tc_grad_and_lapl_ao(j,i,l,k))
|
|
accu_abs += contrib
|
|
if(dabs(tc_grad_and_lapl_ao(j,i,l,k)).gt.1.d-10)then
|
|
accu_relat += contrib/dabs(tc_grad_and_lapl_ao(j,i,l,k))
|
|
endif
|
|
enddo
|
|
enddo
|
|
enddo
|
|
enddo
|
|
print*,'******'
|
|
print*,'******'
|
|
print*,' test_total_grad_lapl'
|
|
print*,'accu_abs = ',accu_abs/dble(ao_num)**4
|
|
print*,'accu_relat = ',accu_relat/dble(ao_num)**4
|
|
|
|
|
|
end
|
|
|
|
subroutine test_total_grad_square
|
|
implicit none
|
|
integer :: i,j,ipoint,k,l
|
|
double precision :: weight,accu_relat, accu_abs, contrib
|
|
accu_relat = 0.d0
|
|
accu_abs = 0.d0
|
|
do k = 1, ao_num
|
|
do l = 1, ao_num
|
|
do i = 1, ao_num
|
|
do j = 1, ao_num
|
|
contrib = dabs(tc_grad_square_ao_test(j,i,l,k) - tc_grad_square_ao(j,i,l,k))
|
|
accu_abs += contrib
|
|
if(dabs(tc_grad_square_ao(j,i,l,k)).gt.1.d-10)then
|
|
accu_relat += contrib/dabs(tc_grad_square_ao(j,i,l,k))
|
|
endif
|
|
enddo
|
|
enddo
|
|
enddo
|
|
enddo
|
|
print*,'******'
|
|
print*,'******'
|
|
print*,'test_total_grad_square'
|
|
print*,'accu_abs = ',accu_abs/dble(ao_num)**4
|
|
print*,'accu_relat = ',accu_relat/dble(ao_num)**4
|
|
|
|
|
|
end
|
|
|
|
subroutine test_grid_points_ao
|
|
implicit none
|
|
integer :: i,j,ipoint,icount,icount_good, icount_bad,icount_full
|
|
double precision :: thr
|
|
thr = 1.d-10
|
|
! print*,'max_n_pts_grid_ao_prod = ',max_n_pts_grid_ao_prod
|
|
! print*,'n_pts_grid_ao_prod'
|
|
do i = 1, ao_num
|
|
do j = i, ao_num
|
|
icount = 0
|
|
icount_good = 0
|
|
icount_bad = 0
|
|
icount_full = 0
|
|
do ipoint = 1, n_points_final_grid
|
|
! if(dabs(int2_u_grad1u_x_j1b2_test(j,i,ipoint,1)) &
|
|
! + dabs(int2_u_grad1u_x_j1b2_test(j,i,ipoint,2)) &
|
|
! + dabs(int2_u_grad1u_x_j1b2_test(j,i,ipoint,3)) )
|
|
! if(dabs(int2_u2_j1b2_test(j,i,ipoint)).gt.thr)then
|
|
! icount += 1
|
|
! endif
|
|
if(dabs(v_ij_u_cst_mu_j1b_ng_1_test(j,i,ipoint)).gt.thr*0.1d0)then
|
|
icount_full += 1
|
|
endif
|
|
if(dabs(v_ij_u_cst_mu_j1b_test(j,i,ipoint)).gt.thr)then
|
|
icount += 1
|
|
if(dabs(v_ij_u_cst_mu_j1b_ng_1_test(j,i,ipoint)).gt.thr*0.1d0)then
|
|
icount_good += 1
|
|
else
|
|
print*,j,i,ipoint
|
|
print*,dabs(v_ij_u_cst_mu_j1b_test(j,i,ipoint)),dabs(v_ij_u_cst_mu_j1b_ng_1_test(j,i,ipoint)),dabs(v_ij_u_cst_mu_j1b_ng_1_test(j,i,ipoint))/dabs(v_ij_u_cst_mu_j1b_test(j,i,ipoint))
|
|
icount_bad += 1
|
|
endif
|
|
endif
|
|
! if(dabs(v_ij_u_cst_mu_j1b_ng_1_test(j,i,ipoint)).gt.thr)then
|
|
! endif
|
|
enddo
|
|
print*,''
|
|
print*,j,i
|
|
print*,icount,icount_full, icount_bad!,n_pts_grid_ao_prod(j,i)
|
|
print*,dble(icount)/dble(n_points_final_grid),dble(icount_full)/dble(n_points_final_grid)
|
|
! dble(n_pts_grid_ao_prod(j,i))/dble(n_points_final_grid)
|
|
! if(icount.gt.n_pts_grid_ao_prod(j,i))then
|
|
! print*,'pb !!'
|
|
! endif
|
|
enddo
|
|
enddo
|
|
end
|
|
|
|
subroutine test_int_gauss
|
|
implicit none
|
|
integer :: i,j
|
|
print*,'center'
|
|
do i = 1, ao_num
|
|
do j = i, ao_num
|
|
print*,j,i
|
|
print*,ao_prod_sigma(j,i),ao_overlap_abs_grid(j,i)
|
|
print*,ao_prod_center(1:3,j,i)
|
|
enddo
|
|
enddo
|
|
print*,''
|
|
double precision :: weight, r(3),integral_1,pi,center(3),f_r,alpha,distance,integral_2
|
|
center = 0.d0
|
|
pi = dacos(-1.d0)
|
|
integral_1 = 0.d0
|
|
integral_2 = 0.d0
|
|
alpha = 0.75d0
|
|
do i = 1, n_points_final_grid
|
|
! you get x, y and z of the ith grid point
|
|
r(1) = final_grid_points(1,i)
|
|
r(2) = final_grid_points(2,i)
|
|
r(3) = final_grid_points(3,i)
|
|
weight = final_weight_at_r_vector(i)
|
|
distance = dsqrt( (r(1) - center(1))**2 + (r(2) - center(2))**2 + (r(3) - center(3))**2 )
|
|
f_r = dexp(-alpha * distance*distance)
|
|
! you add the contribution of the grid point to the integral
|
|
integral_1 += f_r * weight
|
|
integral_2 += f_r * distance * weight
|
|
enddo
|
|
print*,'integral_1 =',integral_1
|
|
print*,'(pi/alpha)**1.5 =',(pi / alpha)**1.5
|
|
print*,'integral_2 =',integral_2
|
|
print*,'(pi/alpha)**1.5 =',2.d0*pi / (alpha)**2
|
|
|
|
|
|
end
|
|
|
|
! ---
|
|
|
|
subroutine test_tc_grad_and_lapl_ao()
|
|
|
|
implicit none
|
|
integer :: i, j, k, l
|
|
double precision :: diff_tot, diff, thr_ih, norm
|
|
|
|
thr_ih = 1d-10
|
|
|
|
PROVIDE tc_grad_and_lapl_ao tc_grad_and_lapl_ao_loop
|
|
|
|
norm = 0.d0
|
|
diff_tot = 0.d0
|
|
do i = 1, ao_num
|
|
do j = 1, ao_num
|
|
do k = 1, ao_num
|
|
do l = 1, ao_num
|
|
|
|
diff = dabs(tc_grad_and_lapl_ao_loop(l,k,j,i) - tc_grad_and_lapl_ao(l,k,j,i))
|
|
if(diff .gt. thr_ih) then
|
|
print *, ' difference on ', l, k, j, i
|
|
print *, ' loops : ', tc_grad_and_lapl_ao_loop(l,k,j,i)
|
|
print *, ' lapack: ', tc_grad_and_lapl_ao (l,k,j,i)
|
|
!stop
|
|
endif
|
|
|
|
norm += dabs(tc_grad_and_lapl_ao_loop(l,k,j,i))
|
|
diff_tot += diff
|
|
enddo
|
|
enddo
|
|
enddo
|
|
enddo
|
|
|
|
print *, ' diff tot = ', diff_tot / norm
|
|
print *, ' norm = ', norm
|
|
print *, ' '
|
|
|
|
return
|
|
|
|
end
|
|
|
|
! ---
|
|
|
|
subroutine test_tc_grad_square_ao()
|
|
|
|
implicit none
|
|
integer :: i, j, k, l
|
|
double precision :: diff_tot, diff, thr_ih, norm
|
|
|
|
thr_ih = 1d-10
|
|
|
|
PROVIDE tc_grad_square_ao tc_grad_square_ao_loop
|
|
|
|
norm = 0.d0
|
|
diff_tot = 0.d0
|
|
do i = 1, ao_num
|
|
do j = 1, ao_num
|
|
do k = 1, ao_num
|
|
do l = 1, ao_num
|
|
|
|
diff = dabs(tc_grad_square_ao_loop(l,k,j,i) - tc_grad_square_ao(l,k,j,i))
|
|
if(diff .gt. thr_ih) then
|
|
print *, ' difference on ', l, k, j, i
|
|
print *, ' loops : ', tc_grad_square_ao_loop(l,k,j,i)
|
|
print *, ' lapack: ', tc_grad_square_ao (l,k,j,i)
|
|
!stop
|
|
endif
|
|
|
|
norm += dabs(tc_grad_square_ao_loop(l,k,j,i))
|
|
diff_tot += diff
|
|
enddo
|
|
enddo
|
|
enddo
|
|
enddo
|
|
|
|
print *, ' diff tot = ', diff_tot / norm
|
|
print *, ' norm = ', norm
|
|
print *, ' '
|
|
|
|
return
|
|
|
|
end
|
|
|
|
! ---
|
|
|
|
subroutine test_two_e_tc_non_hermit_integral()
|
|
|
|
implicit none
|
|
integer :: i, j
|
|
double precision :: diff_tot, diff, thr_ih, norm
|
|
|
|
thr_ih = 1d-10
|
|
|
|
PROVIDE two_e_tc_non_hermit_integral_beta two_e_tc_non_hermit_integral_alpha
|
|
PROVIDE two_e_tc_non_hermit_integral_seq_beta two_e_tc_non_hermit_integral_seq_alpha
|
|
|
|
! ---
|
|
|
|
norm = 0.d0
|
|
diff_tot = 0.d0
|
|
do i = 1, ao_num
|
|
do j = 1, ao_num
|
|
|
|
diff = dabs(two_e_tc_non_hermit_integral_seq_alpha(j,i) - two_e_tc_non_hermit_integral_alpha(j,i))
|
|
if(diff .gt. thr_ih) then
|
|
print *, ' difference on ', j, i
|
|
print *, ' seq : ', two_e_tc_non_hermit_integral_seq_alpha(j,i)
|
|
print *, ' // : ', two_e_tc_non_hermit_integral_alpha (j,i)
|
|
!stop
|
|
endif
|
|
|
|
norm += dabs(two_e_tc_non_hermit_integral_seq_alpha(j,i))
|
|
diff_tot += diff
|
|
enddo
|
|
enddo
|
|
|
|
print *, ' diff tot a = ', diff_tot / norm
|
|
print *, ' norm a = ', norm
|
|
print *, ' '
|
|
|
|
! ---
|
|
|
|
norm = 0.d0
|
|
diff_tot = 0.d0
|
|
do i = 1, ao_num
|
|
do j = 1, ao_num
|
|
|
|
diff = dabs(two_e_tc_non_hermit_integral_seq_beta(j,i) - two_e_tc_non_hermit_integral_beta(j,i))
|
|
if(diff .gt. thr_ih) then
|
|
print *, ' difference on ', j, i
|
|
print *, ' seq : ', two_e_tc_non_hermit_integral_seq_beta(j,i)
|
|
print *, ' // : ', two_e_tc_non_hermit_integral_beta (j,i)
|
|
!stop
|
|
endif
|
|
|
|
norm += dabs(two_e_tc_non_hermit_integral_seq_beta(j,i))
|
|
diff_tot += diff
|
|
enddo
|
|
enddo
|
|
|
|
print *, ' diff tot b = ', diff_tot / norm
|
|
print *, ' norm b = ', norm
|
|
print *, ' '
|
|
|
|
! ---
|
|
|
|
return
|
|
|
|
end
|
|
|
|
! ---
|
|
|
|
subroutine test_tc_grad_square_ao_test()
|
|
|
|
implicit none
|
|
integer :: i, j, k, l
|
|
double precision :: diff_tot, diff, thr_ih, norm
|
|
|
|
print*, ' test_tc_grad_square_ao_test '
|
|
|
|
thr_ih = 1d-7
|
|
|
|
PROVIDE tc_grad_square_ao_test tc_grad_square_ao_test_ref
|
|
|
|
norm = 0.d0
|
|
diff_tot = 0.d0
|
|
do i = 1, ao_num
|
|
do j = 1, ao_num
|
|
do k = 1, ao_num
|
|
do l = 1, ao_num
|
|
|
|
|
|
diff = dabs(tc_grad_square_ao_test(l,k,j,i) - tc_grad_square_ao_test_ref(l,k,j,i))
|
|
if(diff .gt. thr_ih) then
|
|
print *, ' difference on ', l, k, j, i
|
|
print *, ' new : ', tc_grad_square_ao_test (l,k,j,i)
|
|
print *, ' ref : ', tc_grad_square_ao_test_ref(l,k,j,i)
|
|
!stop
|
|
endif
|
|
|
|
norm += dabs(tc_grad_square_ao_test_ref(l,k,j,i))
|
|
diff_tot += diff
|
|
enddo
|
|
enddo
|
|
enddo
|
|
enddo
|
|
|
|
print *, ' diff tot = ', diff_tot / norm
|
|
print *, ' norm = ', norm
|
|
print *, ' '
|
|
|
|
return
|
|
end
|
|
|
|
! ---
|
|
|
|
|
|
|
|
subroutine test_old_ints
|
|
implicit none
|
|
integer :: i,j,k,l
|
|
double precision :: old, new, contrib, get_ao_tc_sym_two_e_pot
|
|
double precision :: integral_sym , integral_nsym,accu
|
|
PROVIDE ao_tc_sym_two_e_pot_in_map
|
|
accu = 0.d0
|
|
do j = 1, ao_num
|
|
do l= 1, ao_num
|
|
do i = 1, ao_num
|
|
do k = 1, ao_num
|
|
! integral_sym = get_ao_tc_sym_two_e_pot(i, j, k, l, ao_tc_sym_two_e_pot_map)
|
|
! ao_non_hermit_term_chemist(k,i,l,j) = < k l | [erf( mu r12) - 1] d/d_r12 | i j > on the AO basis
|
|
! integral_nsym = ao_non_hermit_term_chemist(k,i,l,j)
|
|
! old = integral_sym + integral_nsym
|
|
! old = tc_grad_square_ao(k,i,l,j) + tc_grad_and_lapl_ao(k,i,l,j) + ao_two_e_coul(k,i,l,j)
|
|
new = ao_tc_int_chemist_test(k,i,l,j)
|
|
old = ao_tc_int_chemist_no_cycle(k,i,l,j)
|
|
contrib = dabs(old - new)
|
|
if(contrib.gt.1.d-6)then
|
|
print*,'problem !!'
|
|
print*,i,j,k,l
|
|
print*,old, new, contrib
|
|
endif
|
|
accu += contrib
|
|
enddo
|
|
enddo
|
|
enddo
|
|
enddo
|
|
print*,'******'
|
|
print*,'******'
|
|
print*,'in test_old_ints'
|
|
print*,'accu = ',accu/dble(ao_num**4)
|
|
|
|
end
|
|
|
|
subroutine test_int2_grad1_u12_ao_test
|
|
implicit none
|
|
integer :: i,j,ipoint,m,k,l
|
|
double precision :: weight,accu_relat, accu_abs, contrib
|
|
double precision, allocatable :: array(:,:,:,:), array_ref(:,:,:,:)
|
|
allocate(array(ao_num, ao_num, ao_num, ao_num))
|
|
array = 0.d0
|
|
allocate(array_ref(ao_num, ao_num, ao_num, ao_num))
|
|
array_ref = 0.d0
|
|
do m = 1, 3
|
|
do ipoint = 1, n_points_final_grid
|
|
weight = final_weight_at_r_vector(ipoint)
|
|
do k = 1, ao_num
|
|
do l = 1, ao_num
|
|
do i = 1, ao_num
|
|
do j = 1, ao_num
|
|
array(j,i,l,k) += int2_grad1_u12_ao_test(j,i,ipoint,m) * aos_grad_in_r_array_transp(m,k,ipoint) * aos_in_r_array(l,ipoint) * weight
|
|
array_ref(j,i,l,k) += int2_grad1_u12_ao(j,i,ipoint,m) * aos_grad_in_r_array_transp(m,k,ipoint) * aos_in_r_array(l,ipoint) * weight
|
|
enddo
|
|
enddo
|
|
enddo
|
|
enddo
|
|
enddo
|
|
enddo
|
|
|
|
accu_relat = 0.d0
|
|
accu_abs = 0.d0
|
|
do k = 1, ao_num
|
|
do l = 1, ao_num
|
|
do i = 1, ao_num
|
|
do j = 1, ao_num
|
|
contrib = dabs(array(j,i,l,k) - array_ref(j,i,l,k))
|
|
accu_abs += contrib
|
|
if(dabs(array_ref(j,i,l,k)).gt.1.d-10)then
|
|
accu_relat += contrib/dabs(array_ref(j,i,l,k))
|
|
endif
|
|
enddo
|
|
enddo
|
|
enddo
|
|
enddo
|
|
print*,'******'
|
|
print*,'******'
|
|
print*,'test_int2_grad1_u12_ao_test'
|
|
print*,'accu_abs = ',accu_abs/dble(ao_num)**4
|
|
print*,'accu_relat = ',accu_relat/dble(ao_num)**4
|
|
end
|