554 lines
17 KiB
Fortran
554 lines
17 KiB
Fortran
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! ---
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program test_non_h
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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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!call routine_grad_squared()
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!call routine_fit()
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call test_ipp()
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end
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! ---
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subroutine routine_lapl_grad
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implicit none
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integer :: i,j,k,l
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double precision :: grad_lapl, get_ao_tc_sym_two_e_pot,new,accu,contrib
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double precision :: ao_two_e_integral_erf,get_ao_two_e_integral,count_n,accu_relat
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! !!!!!!!!!!!!!!!!!!!!! WARNING
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! THIS ROUTINE MAKES SENSE ONLY IF HAND MODIFIED coef_gauss_eff_pot(1:n_max_fit_slat) = 0. to cancel (1-erf(mu*r12))^2
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accu = 0.d0
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accu_relat = 0.d0
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count_n = 0.d0
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do i = 1, ao_num
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do j = 1, ao_num
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do k = 1, ao_num
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do l = 1, ao_num
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grad_lapl = get_ao_tc_sym_two_e_pot(i,j,k,l,ao_tc_sym_two_e_pot_map) ! pure gaussian part : comes from Lapl
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grad_lapl += ao_two_e_integral_erf(i, k, j, l) ! erf(mu r12)/r12 : comes from Lapl
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grad_lapl += ao_non_hermit_term_chemist(k,i,l,j) ! \grad u(r12) . grad
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new = tc_grad_and_lapl_ao(k,i,l,j)
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new += get_ao_two_e_integral(i,j,k,l,ao_integrals_map)
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contrib = dabs(new - grad_lapl)
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if(dabs(grad_lapl).gt.1.d-12)then
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count_n += 1.d0
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accu_relat += 2.0d0 * contrib/dabs(grad_lapl+new)
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endif
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if(contrib.gt.1.d-10)then
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print*,i,j,k,l
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print*,grad_lapl,new,contrib
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print*,2.0d0*contrib/dabs(grad_lapl+new+1.d-12)
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endif
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accu += contrib
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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*,'accu = ',accu/count_n
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print*,'accu/rel = ',accu_relat/count_n
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end
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subroutine routine_grad_squared
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implicit none
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integer :: i,j,k,l
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double precision :: grad_squared, get_ao_tc_sym_two_e_pot,new,accu,contrib
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double precision :: count_n,accu_relat
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! !!!!!!!!!!!!!!!!!!!!! WARNING
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! THIS ROUTINE MAKES SENSE ONLY IF HAND MODIFIED coef_gauss_eff_pot(n_max_fit_slat:n_max_fit_slat+1) = 0. to cancel exp(-'mu*r12)^2)
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accu = 0.d0
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accu_relat = 0.d0
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count_n = 0.d0
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do i = 1, ao_num
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do j = 1, ao_num
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do k = 1, ao_num
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do l = 1, ao_num
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grad_squared = get_ao_tc_sym_two_e_pot(i,j,k,l,ao_tc_sym_two_e_pot_map) ! pure gaussian part : comes from Lapl
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new = tc_grad_square_ao(k,i,l,j)
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contrib = dabs(new - grad_squared)
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if(dabs(grad_squared).gt.1.d-12)then
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count_n += 1.d0
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accu_relat += 2.0d0 * contrib/dabs(grad_squared+new)
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endif
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if(contrib.gt.1.d-10)then
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print*,i,j,k,l
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print*,grad_squared,new,contrib
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print*,2.0d0*contrib/dabs(grad_squared+new+1.d-12)
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endif
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accu += contrib
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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*,'accu = ',accu/count_n
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print*,'accu/rel = ',accu_relat/count_n
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end
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subroutine routine_fit
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implicit none
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integer :: i,nx
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double precision :: dx,xmax,x,j_mu,j_mu_F_x_j,j_mu_fit_gauss
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nx = 500
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xmax = 5.d0
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dx = xmax/dble(nx)
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x = 0.d0
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print*,'coucou',mu_erf
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do i = 1, nx
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write(33,'(100(F16.10,X))') x,j_mu(x),j_mu_F_x_j(x),j_mu_fit_gauss(x)
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x += dx
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enddo
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end
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subroutine test_ipp()
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implicit none
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integer :: i, j, k, l, ipoint
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double precision :: accu, norm, diff, old, new, eps, int_num
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double precision :: weight1, ao_i_r, ao_k_r
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double precision, allocatable :: b_mat(:,:,:), I1(:,:,:,:), I2(:,:,:,:)
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eps = 1d-7
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allocate(b_mat(n_points_final_grid,ao_num,ao_num))
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b_mat = 0.d0
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! ---
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! first way
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allocate(I1(ao_num,ao_num,ao_num,ao_num))
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I1 = 0.d0
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PROVIDE u12_grad1_u12_j1b_grad1_j1b
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!$OMP PARALLEL &
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!$OMP DEFAULT (NONE) &
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!$OMP PRIVATE (i, k, ipoint) &
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!$OMP SHARED (aos_in_r_array_transp, b_mat, ao_num, n_points_final_grid, final_weight_at_r_vector)
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!$OMP DO SCHEDULE (static)
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do i = 1, ao_num
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do k = 1, ao_num
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do ipoint = 1, n_points_final_grid
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b_mat(ipoint,k,i) = final_weight_at_r_vector(ipoint) * aos_in_r_array_transp(ipoint,i) * aos_in_r_array_transp(ipoint,k)
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enddo
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enddo
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enddo
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!$OMP END DO
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!$OMP END PARALLEL
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call dgemm( "N", "N", ao_num*ao_num, ao_num*ao_num, n_points_final_grid, 1.d0 &
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, u12_grad1_u12_j1b_grad1_j1b(1,1,1), ao_num*ao_num, b_mat(1,1,1), n_points_final_grid &
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, 0.d0, I1, ao_num*ao_num)
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! ---
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! 2nd way
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allocate(I2(ao_num,ao_num,ao_num,ao_num))
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I2 = 0.d0
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PROVIDE int2_u2_j1b2
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b_mat = 0.d0
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!$OMP PARALLEL &
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!$OMP DEFAULT (NONE) &
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!$OMP PRIVATE (i, k, ipoint, weight1, ao_i_r, ao_k_r) &
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!$OMP SHARED (aos_in_r_array_transp, b_mat, ao_num, n_points_final_grid, final_weight_at_r_vector, &
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!$OMP v_1b_square_grad, v_1b_square_lapl, aos_grad_in_r_array_transp_bis)
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!$OMP DO SCHEDULE (static)
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do i = 1, ao_num
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do k = 1, ao_num
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do ipoint = 1, n_points_final_grid
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weight1 = 0.25d0 * final_weight_at_r_vector(ipoint)
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ao_i_r = aos_in_r_array_transp(ipoint,i)
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ao_k_r = aos_in_r_array_transp(ipoint,k)
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b_mat(ipoint,k,i) = weight1 * ( ao_k_r * ao_i_r * v_1b_square_lapl(ipoint) &
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+ (ao_k_r * aos_grad_in_r_array_transp_bis(ipoint,i,1) + ao_i_r * aos_grad_in_r_array_transp_bis(ipoint,k,1)) * v_1b_square_grad(ipoint,1) &
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+ (ao_k_r * aos_grad_in_r_array_transp_bis(ipoint,i,2) + ao_i_r * aos_grad_in_r_array_transp_bis(ipoint,k,2)) * v_1b_square_grad(ipoint,2) &
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+ (ao_k_r * aos_grad_in_r_array_transp_bis(ipoint,i,3) + ao_i_r * aos_grad_in_r_array_transp_bis(ipoint,k,3)) * v_1b_square_grad(ipoint,3) )
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enddo
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enddo
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enddo
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!$OMP END DO
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!$OMP END PARALLEL
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call dgemm( "N", "N", ao_num*ao_num, ao_num*ao_num, n_points_final_grid, 1.d0 &
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, int2_u2_j1b2(1,1,1), ao_num*ao_num, b_mat(1,1,1), n_points_final_grid &
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, 0.d0, I2, ao_num*ao_num)
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! ---
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deallocate(b_mat)
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accu = 0.d0
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norm = 0.d0
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do i = 1, ao_num
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do k = 1, ao_num
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do l = 1, ao_num
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do j = 1, ao_num
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old = I1(j,l,k,i)
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new = I2(j,l,k,i)
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!print*, l, k, j, i
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!print*, old, new
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diff = new - old
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if(dabs(diff) .gt. eps) then
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print*, ' problem on :', j, l, k, i
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print*, ' diff = ', diff
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print*, ' old value = ', old
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print*, ' new value = ', new
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call I_grade_gradu_naive1(i, j, k, l, int_num)
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print*, ' full num1 = ', int_num
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call I_grade_gradu_naive2(i, j, k, l, int_num)
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print*, ' full num2 = ', int_num
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call I_grade_gradu_naive3(i, j, k, l, int_num)
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print*, ' full num3 = ', int_num
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call I_grade_gradu_naive4(i, j, k, l, int_num)
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print*, ' full num4 = ', int_num
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call I_grade_gradu_seminaive(i, j, k, l, int_num)
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print*, ' semi num = ', int_num
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endif
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accu += dabs(diff)
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norm += dabs(old)
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enddo
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enddo
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enddo
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enddo
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deallocate(I1, I2)
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print*, ' accu = ', accu
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print*, ' norm = ', norm
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return
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end subroutine test_ipp
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! ---
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subroutine I_grade_gradu_naive1(i, j, k, l, int)
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implicit none
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integer, intent(in) :: i, j, k, l
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double precision, intent(out) :: int
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integer :: ipoint, jpoint
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double precision :: r1(3), r2(3)
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double precision :: weight1_x, weight1_y, weight1_z
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double precision :: weight2_x, weight2_y, weight2_z
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double precision :: aor_i, aor_j, aor_k, aor_l
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double precision :: e1_val, e2_val, e1_der(3), u12_val, u12_der(3)
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double precision, external :: j1b_nucl, j12_mu
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int = 0.d0
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do ipoint = 1, n_points_final_grid ! r1
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r1(1) = final_grid_points(1,ipoint)
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r1(2) = final_grid_points(2,ipoint)
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r1(3) = final_grid_points(3,ipoint)
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aor_i = aos_in_r_array_transp(ipoint,i)
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aor_k = aos_in_r_array_transp(ipoint,k)
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e1_val = j1b_nucl(r1)
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call grad1_j1b_nucl(r1, e1_der)
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weight1_x = aor_i * aor_k * e1_val * final_weight_at_r_vector(ipoint) * e1_der(1)
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weight1_y = aor_i * aor_k * e1_val * final_weight_at_r_vector(ipoint) * e1_der(2)
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weight1_z = aor_i * aor_k * e1_val * final_weight_at_r_vector(ipoint) * e1_der(3)
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do jpoint = 1, n_points_extra_final_grid ! r2
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r2(1) = final_grid_points_extra(1,jpoint)
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r2(2) = final_grid_points_extra(2,jpoint)
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r2(3) = final_grid_points_extra(3,jpoint)
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aor_j = aos_in_r_array_extra_transp(jpoint,j)
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aor_l = aos_in_r_array_extra_transp(jpoint,l)
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e2_val = j1b_nucl(r2)
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u12_val = j12_mu(r1, r2)
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call grad1_j12_mu(r1, r2, u12_der)
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weight2_x = aor_j * aor_l * e2_val * e2_val * u12_val * final_weight_at_r_vector_extra(jpoint) * u12_der(1)
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weight2_y = aor_j * aor_l * e2_val * e2_val * u12_val * final_weight_at_r_vector_extra(jpoint) * u12_der(2)
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weight2_z = aor_j * aor_l * e2_val * e2_val * u12_val * final_weight_at_r_vector_extra(jpoint) * u12_der(3)
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int = int - (weight1_x * weight2_x + weight1_y * weight2_y + weight1_z * weight2_z)
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enddo
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enddo
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return
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end subroutine I_grade_gradu_naive1
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! ---
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subroutine I_grade_gradu_naive2(i, j, k, l, int)
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implicit none
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integer, intent(in) :: i, j, k, l
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double precision, intent(out) :: int
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integer :: ipoint, jpoint
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double precision :: r1(3), r2(3)
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double precision :: weight1_x, weight1_y, weight1_z
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double precision :: weight2_x, weight2_y, weight2_z
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double precision :: aor_i, aor_j, aor_k, aor_l
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double precision :: e1_square_der(3), e2_val, u12_square_der(3)
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double precision, external :: j1b_nucl
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int = 0.d0
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do ipoint = 1, n_points_final_grid ! r1
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r1(1) = final_grid_points(1,ipoint)
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r1(2) = final_grid_points(2,ipoint)
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r1(3) = final_grid_points(3,ipoint)
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aor_i = aos_in_r_array_transp(ipoint,i)
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aor_k = aos_in_r_array_transp(ipoint,k)
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call grad1_j1b_nucl_square_num(r1, e1_square_der)
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weight1_x = aor_i * aor_k * final_weight_at_r_vector(ipoint) * e1_square_der(1)
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weight1_y = aor_i * aor_k * final_weight_at_r_vector(ipoint) * e1_square_der(2)
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weight1_z = aor_i * aor_k * final_weight_at_r_vector(ipoint) * e1_square_der(3)
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do jpoint = 1, n_points_extra_final_grid ! r2
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r2(1) = final_grid_points_extra(1,jpoint)
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r2(2) = final_grid_points_extra(2,jpoint)
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r2(3) = final_grid_points_extra(3,jpoint)
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aor_j = aos_in_r_array_extra_transp(jpoint,j)
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aor_l = aos_in_r_array_extra_transp(jpoint,l)
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e2_val = j1b_nucl(r2)
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call grad1_j12_mu_square_num(r1, r2, u12_square_der)
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weight2_x = aor_j * aor_l * e2_val * e2_val * final_weight_at_r_vector_extra(jpoint) * u12_square_der(1)
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weight2_y = aor_j * aor_l * e2_val * e2_val * final_weight_at_r_vector_extra(jpoint) * u12_square_der(2)
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weight2_z = aor_j * aor_l * e2_val * e2_val * final_weight_at_r_vector_extra(jpoint) * u12_square_der(3)
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int = int - 0.25d0 * (weight1_x * weight2_x + weight1_y * weight2_y + weight1_z * weight2_z)
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enddo
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enddo
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return
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end subroutine I_grade_gradu_naive2
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! ---
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subroutine I_grade_gradu_naive3(i, j, k, l, int)
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implicit none
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integer, intent(in) :: i, j, k, l
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double precision, intent(out) :: int
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integer :: ipoint, jpoint
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double precision :: r1(3), r2(3)
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double precision :: weight1, weight2
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double precision :: aor_j, aor_l
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double precision :: grad(3), e2_val, u12_val
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double precision, external :: j1b_nucl, j12_mu
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int = 0.d0
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do ipoint = 1, n_points_final_grid ! r1
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r1(1) = final_grid_points(1,ipoint)
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r1(2) = final_grid_points(2,ipoint)
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r1(3) = final_grid_points(3,ipoint)
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call grad1_aos_ik_grad1_esquare(i, k, r1, grad)
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weight1 = final_weight_at_r_vector(ipoint) * (grad(1) + grad(2) + grad(3))
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do jpoint = 1, n_points_extra_final_grid ! r2
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r2(1) = final_grid_points_extra(1,jpoint)
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r2(2) = final_grid_points_extra(2,jpoint)
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r2(3) = final_grid_points_extra(3,jpoint)
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aor_j = aos_in_r_array_extra_transp(jpoint,j)
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aor_l = aos_in_r_array_extra_transp(jpoint,l)
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e2_val = j1b_nucl(r2)
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u12_val = j12_mu(r1, r2)
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weight2 = aor_j * aor_l * e2_val * e2_val * u12_val * u12_val * final_weight_at_r_vector_extra(jpoint)
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int = int + 0.25d0 * weight1 * weight2
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enddo
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enddo
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return
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end subroutine I_grade_gradu_naive3
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! ---
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subroutine I_grade_gradu_naive4(i, j, k, l, int)
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implicit none
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integer, intent(in) :: i, j, k, l
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double precision, intent(out) :: int
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integer :: ipoint, jpoint
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double precision :: r1(3), r2(3)
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double precision :: weight1, weight2
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double precision :: aor_j, aor_l, aor_k, aor_i
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double precision :: grad(3), e2_val, u12_val
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double precision, external :: j1b_nucl, j12_mu
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int = 0.d0
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do ipoint = 1, n_points_final_grid ! r1
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r1(1) = final_grid_points(1,ipoint)
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r1(2) = final_grid_points(2,ipoint)
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r1(3) = final_grid_points(3,ipoint)
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aor_i = aos_in_r_array_transp(ipoint,i)
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aor_k = aos_in_r_array_transp(ipoint,k)
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weight1 = final_weight_at_r_vector(ipoint) * ( aor_k * aor_i * v_1b_square_lapl(ipoint) &
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+ (aor_k * aos_grad_in_r_array_transp_bis(ipoint,i,1) + aor_i * aos_grad_in_r_array_transp_bis(ipoint,k,1)) * v_1b_square_grad(ipoint,1) &
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+ (aor_k * aos_grad_in_r_array_transp_bis(ipoint,i,2) + aor_i * aos_grad_in_r_array_transp_bis(ipoint,k,2)) * v_1b_square_grad(ipoint,2) &
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+ (aor_k * aos_grad_in_r_array_transp_bis(ipoint,i,3) + aor_i * aos_grad_in_r_array_transp_bis(ipoint,k,3)) * v_1b_square_grad(ipoint,3) )
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do jpoint = 1, n_points_extra_final_grid ! r2
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r2(1) = final_grid_points_extra(1,jpoint)
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r2(2) = final_grid_points_extra(2,jpoint)
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r2(3) = final_grid_points_extra(3,jpoint)
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aor_j = aos_in_r_array_extra_transp(jpoint,j)
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aor_l = aos_in_r_array_extra_transp(jpoint,l)
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e2_val = j1b_nucl(r2)
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u12_val = j12_mu(r1, r2)
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weight2 = aor_j * aor_l * e2_val * e2_val * u12_val * u12_val * final_weight_at_r_vector_extra(jpoint)
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int = int + 0.25d0 * weight1 * weight2
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enddo
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enddo
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return
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end subroutine I_grade_gradu_naive4
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! ---
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subroutine I_grade_gradu_seminaive(i, j, k, l, int)
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implicit none
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integer, intent(in) :: i, j, k, l
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double precision, intent(out) :: int
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integer :: ipoint
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double precision :: r1(3)
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double precision :: weight1
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double precision :: aor_i, aor_k
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int = 0.d0
|
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do ipoint = 1, n_points_final_grid ! r1
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aor_i = aos_in_r_array_transp(ipoint,i)
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|
aor_k = aos_in_r_array_transp(ipoint,k)
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|
|
|
weight1 = 0.25d0 * final_weight_at_r_vector(ipoint) * ( aor_k * aor_i * v_1b_square_lapl(ipoint) &
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|
+ (aor_k * aos_grad_in_r_array_transp_bis(ipoint,i,1) + aor_i * aos_grad_in_r_array_transp_bis(ipoint,k,1)) * v_1b_square_grad(ipoint,1) &
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+ (aor_k * aos_grad_in_r_array_transp_bis(ipoint,i,2) + aor_i * aos_grad_in_r_array_transp_bis(ipoint,k,2)) * v_1b_square_grad(ipoint,2) &
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+ (aor_k * aos_grad_in_r_array_transp_bis(ipoint,i,3) + aor_i * aos_grad_in_r_array_transp_bis(ipoint,k,3)) * v_1b_square_grad(ipoint,3) )
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|
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|
int = int + weight1 * int2_u2_j1b2(j,l,ipoint)
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|
enddo
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|
|
|
return
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|
end subroutine I_grade_gradu_seminaive
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|
|
|
! ---
|
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|
subroutine aos_ik_grad1_esquare(i, k, r1, val)
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|
|
|
implicit none
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|
integer, intent(in) :: i, k
|
|
double precision, intent(in) :: r1(3)
|
|
double precision, intent(out) :: val(3)
|
|
double precision :: tmp
|
|
double precision :: der(3), aos_array(ao_num), aos_grad_array(3,ao_num)
|
|
|
|
call give_all_aos_and_grad_at_r(r1, aos_array, aos_grad_array)
|
|
call grad1_j1b_nucl_square_num(r1, der)
|
|
|
|
tmp = aos_array(i) * aos_array(k)
|
|
val(1) = tmp * der(1)
|
|
val(2) = tmp * der(2)
|
|
val(3) = tmp * der(3)
|
|
|
|
return
|
|
end subroutine phi_ik_grad1_esquare
|
|
|
|
! ---
|
|
|
|
subroutine grad1_aos_ik_grad1_esquare(i, k, r1, grad)
|
|
|
|
implicit none
|
|
integer, intent(in) :: i, k
|
|
double precision, intent(in) :: r1(3)
|
|
double precision, intent(out) :: grad(3)
|
|
double precision :: r(3), eps, tmp_eps, val_p(3), val_m(3)
|
|
|
|
eps = 1d-5
|
|
tmp_eps = 0.5d0 / eps
|
|
|
|
r(1:3) = r1(1:3)
|
|
|
|
r(1) = r(1) + eps
|
|
call aos_ik_grad1_esquare(i, k, r, val_p)
|
|
r(1) = r(1) - 2.d0 * eps
|
|
call aos_ik_grad1_esquare(i, k, r, val_m)
|
|
r(1) = r(1) + eps
|
|
grad(1) = tmp_eps * (val_p(1) - val_m(1))
|
|
|
|
r(2) = r(2) + eps
|
|
call aos_ik_grad1_esquare(i, k, r, val_p)
|
|
r(2) = r(2) - 2.d0 * eps
|
|
call aos_ik_grad1_esquare(i, k, r, val_m)
|
|
r(2) = r(2) + eps
|
|
grad(2) = tmp_eps * (val_p(2) - val_m(2))
|
|
|
|
r(3) = r(3) + eps
|
|
call aos_ik_grad1_esquare(i, k, r, val_p)
|
|
r(3) = r(3) - 2.d0 * eps
|
|
call aos_ik_grad1_esquare(i, k, r, val_m)
|
|
r(3) = r(3) + eps
|
|
grad(3) = tmp_eps * (val_p(3) - val_m(3))
|
|
|
|
return
|
|
end subroutine grad1_aos_ik_grad1_esquare
|
|
|
|
! ---
|
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