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https://github.com/QuantumPackage/qp2.git
synced 2024-12-22 03:23:29 +01:00
fit of j1e in AO basis looks very different
This commit is contained in:
AbdAmmar
parent
430606a617
commit
3dd43d5bba
@ -93,7 +93,7 @@ size: (jastrow.j1e_size,nuclei.nucl_num)
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type: double precision
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type: double precision
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doc: coefficients of the 1-body Jastrow in AOs
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doc: coefficients of the 1-body Jastrow in AOs
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interface: ezfio
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interface: ezfio
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size: (nuclei.nucl_num)
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size: (ao_basis.ao_num)
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[j1e_expo]
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[j1e_expo]
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type: double precision
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type: double precision
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@ -1,2 +1,3 @@
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nuclei
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nuclei
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electrons
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electrons
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ao_basis
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@ -8,7 +8,11 @@ BEGIN_PROVIDER [double precision, env_val, (n_points_final_grid)]
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double precision :: x, y, z, dx, dy, dz
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double precision :: x, y, z, dx, dy, dz
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double precision :: a, d, e, fact_r
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double precision :: a, d, e, fact_r
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if(env_type .eq. "Prod_Gauss") then
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if(env_type .eq. "None") then
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env_val = 1.d0
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elseif(env_type .eq. "Prod_Gauss") then
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! v(r) = \Pi_{a} [1 - \exp(-\alpha_a (r - r_a)^2)]
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! v(r) = \Pi_{a} [1 - \exp(-\alpha_a (r - r_a)^2)]
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@ -77,7 +81,11 @@ BEGIN_PROVIDER [double precision, env_grad, (3, n_points_final_grid)]
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double precision :: fact_x, fact_y, fact_z
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double precision :: fact_x, fact_y, fact_z
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double precision :: ax_der, ay_der, az_der, a_expo
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double precision :: ax_der, ay_der, az_der, a_expo
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if(env_type .eq. "Prod_Gauss") then
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if(env_type .eq. "None") then
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env_grad = 0.d0
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elseif(env_type .eq. "Prod_Gauss") then
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! v(r) = \Pi_{a} [1 - \exp(-\alpha_a (r - r_a)^2)]
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! v(r) = \Pi_{a} [1 - \exp(-\alpha_a (r - r_a)^2)]
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@ -176,7 +184,12 @@ END_PROVIDER
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PROVIDE List_env1s_square_coef List_env1s_square_expo List_env1s_square_cent
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PROVIDE List_env1s_square_coef List_env1s_square_expo List_env1s_square_cent
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if((env_type .eq. "Prod_Gauss") .or. (env_type .eq. "Sum_Gauss")) then
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if(env_type .eq. "None") then
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env_square_grad = 0.d0
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env_square_lapl = 0.d0
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elseif((env_type .eq. "Prod_Gauss") .or. (env_type .eq. "Sum_Gauss")) then
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do ipoint = 1, n_points_final_grid
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do ipoint = 1, n_points_final_grid
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@ -179,27 +179,22 @@ END_PROVIDER
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!$OMP PARALLEL &
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!$OMP PARALLEL &
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!$OMP DEFAULT (NONE) &
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!$OMP DEFAULT (NONE) &
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!$OMP PRIVATE (i, ipoint, tmp_x, tmp_y, tmp_z, &
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!$OMP PRIVATE (i, ipoint, c) &
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!$OMP c) &
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!$OMP SHARED (n_points_final_grid, ao_num, &
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!$OMP SHARED (n_points_final_grid, ao_num, &
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!$OMP aos_grad_in_r_array, coef_fit, &
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!$OMP aos_grad_in_r_array, coef_fit, &
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!$OMP j1e_gradx, j1e_grady, j1e_gradz)
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!$OMP j1e_gradx, j1e_grady, j1e_gradz)
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!$OMP DO SCHEDULE (static)
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!$OMP DO SCHEDULE (static)
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do ipoint = 1, n_points_final_grid
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do ipoint = 1, n_points_final_grid
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tmp_x = 0.d0
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j1e_gradx(ipoint) = 0.d0
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tmp_y = 0.d0
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j1e_grady(ipoint) = 0.d0
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tmp_z = 0.d0
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j1e_gradz(ipoint) = 0.d0
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do i = 1, ao_num
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do i = 1, ao_num
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c = coef_fit(i)
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c = coef_fit(i)
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tmp_x = tmp_x + c * aos_grad_in_r_array(i,ipoint,1)
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j1e_gradx(ipoint) = j1e_gradx(ipoint) + c * aos_grad_in_r_array(i,ipoint,1)
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tmp_y = tmp_y + c * aos_grad_in_r_array(i,ipoint,2)
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j1e_grady(ipoint) = j1e_grady(ipoint) + c * aos_grad_in_r_array(i,ipoint,2)
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tmp_z = tmp_z + c * aos_grad_in_r_array(i,ipoint,3)
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j1e_gradz(ipoint) = j1e_gradz(ipoint) + c * aos_grad_in_r_array(i,ipoint,3)
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enddo
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enddo
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j1e_gradx(ipoint) = tmp_x
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j1e_grady(ipoint) = tmp_y
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j1e_gradz(ipoint) = tmp_z
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enddo
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enddo
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!$OMP END DO
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!$OMP END DO
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!$OMP END PARALLEL
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!$OMP END PARALLEL
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@ -58,8 +58,8 @@ BEGIN_PROVIDER [double precision, int2_u2e_ao, (ao_num, ao_num, n_points_final_g
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dy = y * env_val(ipoint)
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dy = y * env_val(ipoint)
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dz = z * env_val(ipoint)
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dz = z * env_val(ipoint)
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tmp0 = 0.5d0 * env_val(ipoint) * r2
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tmp1 = 0.5d0 * env_val(ipoint)
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tmp1 = 0.5d0 * env_val(ipoint)
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tmp0 = tmp1 * r2
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tmp3 = tmp_ct * env_val(ipoint)
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tmp3 = tmp_ct * env_val(ipoint)
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do j = 1, ao_num
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do j = 1, ao_num
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@ -124,67 +124,9 @@ BEGIN_PROVIDER [double precision, int2_grad1_u2e_ao, (ao_num, ao_num, n_points_f
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if(tc_integ_type .eq. "semi-analytic") then
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if(tc_integ_type .eq. "semi-analytic") then
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if((j2e_type .eq. "Mu") .and. (env_type .eq. "None")) then
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PROVIDE v_ij_erf_rk_cst_mu x_v_ij_erf_rk_cst_mu
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if( (j2e_type .eq. "Mu") .and. &
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( (env_type .eq. "None") .or. (env_type .eq. "Prod_Gauss") .or. (env_type .eq. "Sum_Gauss") ) ) then
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int2_grad1_u2e_ao = 0.d0
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!$OMP PARALLEL &
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!$OMP DEFAULT (NONE) &
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!$OMP PRIVATE (ipoint, i, j, x, y, z, tmp1) &
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!$OMP SHARED ( ao_num, n_points_final_grid, final_grid_points &
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!$OMP , v_ij_erf_rk_cst_mu, x_v_ij_erf_rk_cst_mu, int2_grad1_u2e_ao)
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!$OMP DO SCHEDULE (static)
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do ipoint = 1, n_points_final_grid
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x = final_grid_points(1,ipoint)
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y = final_grid_points(2,ipoint)
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z = final_grid_points(3,ipoint)
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do j = 1, ao_num
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do i = 1, ao_num
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tmp1 = v_ij_erf_rk_cst_mu(i,j,ipoint)
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int2_grad1_u2e_ao(i,j,ipoint,1) = 0.5d0 * (tmp1 * x - x_v_ij_erf_rk_cst_mu(i,j,ipoint,1))
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int2_grad1_u2e_ao(i,j,ipoint,2) = 0.5d0 * (tmp1 * y - x_v_ij_erf_rk_cst_mu(i,j,ipoint,2))
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int2_grad1_u2e_ao(i,j,ipoint,3) = 0.5d0 * (tmp1 * z - x_v_ij_erf_rk_cst_mu(i,j,ipoint,3))
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enddo
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enddo
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enddo
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!$OMP END DO
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!$OMP END PARALLEL
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elseif((j2e_type .eq. "Mu") .and. (env_type .eq. "Prod_Gauss")) then
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PROVIDE env_type env_val env_grad
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PROVIDE v_ij_erf_rk_cst_mu_env v_ij_u_cst_mu_env_an x_v_ij_erf_rk_cst_mu_env
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int2_grad1_u2e_ao = 0.d0
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!$OMP PARALLEL &
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!$OMP DEFAULT (NONE) &
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!$OMP PRIVATE (ipoint, i, j, x, y, z, tmp0, tmp1, tmp2, tmp0_x, tmp0_y, tmp0_z) &
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!$OMP SHARED (ao_num, n_points_final_grid, final_grid_points, env_val, env_grad, &
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!$OMP v_ij_erf_rk_cst_mu_env, v_ij_u_cst_mu_env_an, x_v_ij_erf_rk_cst_mu_env, int2_grad1_u2e_ao)
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!$OMP DO SCHEDULE (static)
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do ipoint = 1, n_points_final_grid
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x = final_grid_points(1,ipoint)
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y = final_grid_points(2,ipoint)
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z = final_grid_points(3,ipoint)
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tmp0 = 0.5d0 * env_val(ipoint)
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tmp0_x = env_grad(1,ipoint)
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tmp0_y = env_grad(2,ipoint)
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tmp0_z = env_grad(3,ipoint)
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do j = 1, ao_num
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do i = 1, ao_num
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tmp1 = tmp0 * v_ij_erf_rk_cst_mu_env(i,j,ipoint)
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tmp2 = v_ij_u_cst_mu_env_an(i,j,ipoint)
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int2_grad1_u2e_ao(i,j,ipoint,1) = tmp1 * x - tmp0 * x_v_ij_erf_rk_cst_mu_env(i,j,ipoint,1) - tmp2 * tmp0_x
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int2_grad1_u2e_ao(i,j,ipoint,2) = tmp1 * y - tmp0 * x_v_ij_erf_rk_cst_mu_env(i,j,ipoint,2) - tmp2 * tmp0_y
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int2_grad1_u2e_ao(i,j,ipoint,3) = tmp1 * z - tmp0 * x_v_ij_erf_rk_cst_mu_env(i,j,ipoint,3) - tmp2 * tmp0_z
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enddo
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enddo
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enddo
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!$OMP END DO
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!$OMP END PARALLEL
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elseif((j2e_type .eq. "Mu") .and. (env_type .eq. "Sum_Gauss")) then
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PROVIDE mu_erf
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PROVIDE mu_erf
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PROVIDE env_type env_val env_grad
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PROVIDE env_type env_val env_grad
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@ -193,8 +135,6 @@ BEGIN_PROVIDER [double precision, int2_grad1_u2e_ao, (ao_num, ao_num, n_points_f
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tmp_ct = 0.5d0 / (dsqrt(dacos(-1.d0)) * mu_erf)
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tmp_ct = 0.5d0 / (dsqrt(dacos(-1.d0)) * mu_erf)
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int2_grad1_u2e_ao = 0.d0
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!$OMP PARALLEL &
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!$OMP PARALLEL &
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!$OMP DEFAULT (NONE) &
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!$OMP DEFAULT (NONE) &
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!$OMP PRIVATE (ipoint, i, j, x, y, z, r2, dx, dy, dz, tmp1, tmp2, &
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!$OMP PRIVATE (ipoint, i, j, x, y, z, r2, dx, dy, dz, tmp1, tmp2, &
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@ -300,8 +240,8 @@ subroutine get_j1e_coef_fit_ao(dim_fit, coef_fit)
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allocate(u1e_tmp(n_points_final_grid))
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allocate(u1e_tmp(n_points_final_grid))
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g = 0.5d0 * (dble(elec_num) - 1.d0) / dble(elec_num)
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g = -0.5d0 * (dble(elec_num) - 1.d0) / dble(elec_num)
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call dgemv("T", ao_num*ao_num, n_points_final_grid, g, int2_u2e_ao(1,1,1), ao_num*ao_num, Pt, 1, 0.d0, u1e_tmp, 1)
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call dgemv("T", ao_num*ao_num, n_points_final_grid, g, int2_u2e_ao, ao_num*ao_num, Pt, 1, 0.d0, u1e_tmp, 1)
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FREE int2_u2e_ao
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FREE int2_u2e_ao
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@ -340,6 +280,19 @@ subroutine get_j1e_coef_fit_ao(dim_fit, coef_fit)
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! coef_fit = A_inv x b
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! coef_fit = A_inv x b
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call dgemv("N", ao_num, ao_num, 1.d0, A_inv, ao_num, b, 1, 0.d0, coef_fit, 1)
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call dgemv("N", ao_num, ao_num, 1.d0, A_inv, ao_num, b, 1, 0.d0, coef_fit, 1)
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!integer :: j, k
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!double precision :: tmp
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!print *, ' check A_inv'
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!do i = 1, ao_num
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! tmp = 0.d0
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! do j = 1, ao_num
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! tmp += ao_overlap(i,j) * coef_fit(j)
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! enddo
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! tmp = tmp - b(i)
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! print*, i, tmp
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!enddo
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deallocate(A_inv, b)
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deallocate(A_inv, b)
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return
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return
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@ -19,6 +19,12 @@ program test_non_h
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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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touch my_extra_grid_becke my_n_pt_r_extra_grid my_n_pt_a_extra_grid
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endif
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endif
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PROVIDE j2e_type
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PROVIDE j1e_type
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PROVIDE env_type
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print *, ' j2e_type = ', j2e_type
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print *, ' j1e_type = ', j1e_type
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print *, ' env_type = ', env_type
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!call routine_fit()
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!call routine_fit()
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@ -29,7 +35,9 @@ program test_non_h
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!call test_int2_grad1_u12_square_ao()
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!call test_int2_grad1_u12_square_ao()
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!call test_int2_grad1_u12_ao()
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!call test_int2_grad1_u12_ao()
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call test_j1e_grad()
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!call test_j1e_grad()
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call test_j1e_fit_ao()
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end
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end
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! ---
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! ---
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@ -715,3 +723,129 @@ end
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! ---
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! ---
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subroutine test_j1e_fit_ao()
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implicit none
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integer :: i, j, ipoint
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double precision :: g, c
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double precision :: x_loops, x_dgemm, diff, thr, accu, norm
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double precision, allocatable :: pa(:,:), Pb(:,:), Pt(:,:)
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double precision, allocatable :: x(:), y(:), z(:)
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double precision, allocatable :: x_fit(:), y_fit(:), z_fit(:), coef_fit(:)
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PROVIDE mo_coef
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PROVIDE int2_grad1_u2e_ao
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! ---
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allocate(Pa(ao_num,ao_num), Pb(ao_num,ao_num), Pt(ao_num,ao_num))
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call dgemm( 'N', 'T', ao_num, ao_num, elec_alpha_num, 1.d0 &
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, mo_coef, size(mo_coef, 1), mo_coef, size(mo_coef, 1) &
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, 0.d0, Pa, size(Pa, 1))
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if(elec_alpha_num .eq. elec_beta_num) then
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Pb = Pa
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else
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call dgemm( 'N', 'T', ao_num, ao_num, elec_beta_num, 1.d0 &
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, mo_coef, size(mo_coef, 1), mo_coef, size(mo_coef, 1) &
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, 0.d0, Pb, size(Pb, 1))
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endif
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Pt = Pa + Pa
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allocate(x(n_points_final_grid), y(n_points_final_grid), z(n_points_final_grid))
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g = 0.5d0 * (dble(elec_num) - 1.d0) / dble(elec_num)
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call dgemv("T", ao_num*ao_num, n_points_final_grid, g, int2_grad1_u2e_ao(1,1,1,1), ao_num*ao_num, Pt, 1, 0.d0, x, 1)
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call dgemv("T", ao_num*ao_num, n_points_final_grid, g, int2_grad1_u2e_ao(1,1,1,2), ao_num*ao_num, Pt, 1, 0.d0, y, 1)
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call dgemv("T", ao_num*ao_num, n_points_final_grid, g, int2_grad1_u2e_ao(1,1,1,3), ao_num*ao_num, Pt, 1, 0.d0, z, 1)
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FREE int2_grad1_u2e_ao
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deallocate(Pa, Pb, Pt)
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|
! ---
|
||||||
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allocate(x_fit(n_points_final_grid), y_fit(n_points_final_grid), z_fit(n_points_final_grid))
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allocate(coef_fit(ao_num))
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call get_j1e_coef_fit_ao(ao_num, coef_fit)
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!print *, ' coef fit in AO:'
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!print*, coef_fit
|
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||||||
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! !$OMP PARALLEL &
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! !$OMP DEFAULT (NONE) &
|
||||||
|
! !$OMP PRIVATE (i, ipoint, c) &
|
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! !$OMP SHARED (n_points_final_grid, ao_num, &
|
||||||
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! !$OMP aos_grad_in_r_array, coef_fit, x_fit, y_fit, z_fit)
|
||||||
|
! !$OMP DO SCHEDULE (static)
|
||||||
|
do ipoint = 1, n_points_final_grid
|
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|
x_fit(ipoint) = 0.d0
|
||||||
|
y_fit(ipoint) = 0.d0
|
||||||
|
z_fit(ipoint) = 0.d0
|
||||||
|
do i = 1, ao_num
|
||||||
|
c = coef_fit(i)
|
||||||
|
x_fit(ipoint) = x_fit(ipoint) + c * aos_grad_in_r_array(i,ipoint,1)
|
||||||
|
y_fit(ipoint) = y_fit(ipoint) + c * aos_grad_in_r_array(i,ipoint,2)
|
||||||
|
z_fit(ipoint) = z_fit(ipoint) + c * aos_grad_in_r_array(i,ipoint,3)
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
! !$OMP END DO
|
||||||
|
! !$OMP END PARALLEL
|
||||||
|
|
||||||
|
deallocate(coef_fit)
|
||||||
|
|
||||||
|
! ---
|
||||||
|
|
||||||
|
thr = 1d-10
|
||||||
|
norm = 0.d0
|
||||||
|
accu = 0.d0
|
||||||
|
do ipoint = 1, n_points_final_grid
|
||||||
|
|
||||||
|
x_loops = x (ipoint)
|
||||||
|
x_dgemm = x_fit(ipoint)
|
||||||
|
diff = dabs(x_loops - x_dgemm)
|
||||||
|
!if(diff .gt. thr) then
|
||||||
|
! print *, ' problem in j1e_gradx on:', ipoint
|
||||||
|
! print *, ' loops :', x_loops
|
||||||
|
! print *, ' dgemm :', x_dgemm
|
||||||
|
! stop
|
||||||
|
!endif
|
||||||
|
accu += diff
|
||||||
|
norm += dabs(x_loops)
|
||||||
|
|
||||||
|
x_loops = y (ipoint)
|
||||||
|
x_dgemm = y_fit(ipoint)
|
||||||
|
diff = dabs(x_loops - x_dgemm)
|
||||||
|
!if(diff .gt. thr) then
|
||||||
|
! print *, ' problem in j1e_grady on:', ipoint
|
||||||
|
! print *, ' loops :', x_loops
|
||||||
|
! print *, ' dgemm :', x_dgemm
|
||||||
|
! stop
|
||||||
|
!endif
|
||||||
|
accu += diff
|
||||||
|
norm += dabs(x_loops)
|
||||||
|
|
||||||
|
x_loops = z (ipoint)
|
||||||
|
x_dgemm = z_fit(ipoint)
|
||||||
|
diff = dabs(x_loops - x_dgemm)
|
||||||
|
!if(diff .gt. thr) then
|
||||||
|
! print *, ' problem in j1e_gradz on:', ipoint
|
||||||
|
! print *, ' loops :', x_loops
|
||||||
|
! print *, ' dgemm :', x_dgemm
|
||||||
|
! stop
|
||||||
|
!endif
|
||||||
|
accu += diff
|
||||||
|
norm += dabs(x_loops)
|
||||||
|
enddo
|
||||||
|
|
||||||
|
deallocate(x, y, z)
|
||||||
|
deallocate(x_fit, y_fit, z_fit)
|
||||||
|
|
||||||
|
print*, ' fit accuracy (%) = ', 100.d0 * accu / norm
|
||||||
|
|
||||||
|
end
|
||||||
|
|
||||||
|
! ---
|
||||||
|
|
||||||
|
|||||||
Loading…
Reference in New Issue
Block a user