mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-11-03 20:53:54 +01:00
improved the building of tc_grad_and_lapl_ao_test and #tc_grad_square_ao_test
This commit is contained in:
eginer
parent
23ec3ba18a
commit
a34653b5d1
@ -1,5 +1,5 @@
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BEGIN_PROVIDER [ double precision, int2_grad1u2_grad2u2_j1b2_test_no_v, (ao_num, ao_num, n_points_final_grid)]
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BEGIN_PROVIDER [ double precision, int2_grad1u2_grad2u2_j1b2_test, (ao_num, ao_num, n_points_final_grid)]
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BEGIN_DOC
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!
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@ -16,13 +16,14 @@ BEGIN_PROVIDER [ double precision, int2_grad1u2_grad2u2_j1b2_test_no_v, (ao_num,
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double precision, allocatable :: int_fit_v(:)
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double precision, external :: overlap_gauss_r12_ao_with1s
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double precision :: factor_ij_1s,beta_ij,center_ij_1s(3),int_j1b,int_gauss,dsqpi_3_2
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double precision :: int_gauss,dsqpi_3_2,int_j1b
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double precision :: factor_ij_1s,beta_ij,center_ij_1s(3)
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dsqpi_3_2 = (dacos(-1.d0))**(3/2)
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provide mu_erf final_grid_points_transp j1b_pen List_comb_thr_b3_coef
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call wall_time(wall0)
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int2_grad1u2_grad2u2_j1b2_test_no_v(:,:,:) = 0.d0
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int2_grad1u2_grad2u2_j1b2_test(:,:,:) = 0.d0
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!$OMP PARALLEL DEFAULT (NONE) &
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!$OMP PRIVATE (ipoint, i, j, i_1s, i_fit, r, coef, beta, B_center,&
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@ -31,7 +32,7 @@ BEGIN_PROVIDER [ double precision, int2_grad1u2_grad2u2_j1b2_test_no_v, (ao_num,
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!$OMP final_grid_points_transp, ng_fit_jast, &
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!$OMP expo_gauss_1_erf_x_2, coef_gauss_1_erf_x_2, &
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!$OMP List_comb_thr_b3_coef, List_comb_thr_b3_expo, &
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!$OMP List_comb_thr_b3_cent, int2_grad1u2_grad2u2_j1b2_test_no_v, ao_abs_comb_b3_j1b,&
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!$OMP List_comb_thr_b3_cent, int2_grad1u2_grad2u2_j1b2_test, ao_abs_comb_b3_j1b,&
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!$OMP ao_overlap_abs,dsqpi_3_2)
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!$OMP DO SCHEDULE(dynamic)
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do ipoint = 1, n_points_final_grid
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@ -49,7 +50,6 @@ BEGIN_PROVIDER [ double precision, int2_grad1u2_grad2u2_j1b2_test_no_v, (ao_num,
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coef = List_comb_thr_b3_coef (i_1s,j,i)
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beta = List_comb_thr_b3_expo (i_1s,j,i)
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int_j1b = ao_abs_comb_b3_j1b(i_1s,j,i)
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! if(dabs(coef)*dabs(int_j1b).lt.1.d-15)cycle
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B_center(1) = List_comb_thr_b3_cent(1,i_1s,j,i)
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B_center(2) = List_comb_thr_b3_cent(2,i_1s,j,i)
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B_center(3) = List_comb_thr_b3_cent(3,i_1s,j,i)
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@ -57,15 +57,16 @@ BEGIN_PROVIDER [ double precision, int2_grad1u2_grad2u2_j1b2_test_no_v, (ao_num,
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do i_fit = 1, ng_fit_jast
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expo_fit = expo_gauss_1_erf_x_2(i_fit)
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! call gaussian_product(expo_fit,r,beta,B_center,factor_ij_1s,beta_ij,center_ij_1s)
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!DIR$ FORCEINLINE
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call gaussian_product(expo_fit,r,beta,B_center,factor_ij_1s,beta_ij,center_ij_1s)
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coef_fit = -0.25d0 * coef_gauss_1_erf_x_2(i_fit) * coef
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! if(dabs(coef_fit)*factor_ij_1s*dabs(int_j1b).lt.1.d-15)cycle
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if(dabs(coef_fit*factor_ij_1s*int_j1b).lt.1.d-10)cycle
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! call overlap_gauss_r12_ao_with1s_v(B_center, beta, final_grid_points_transp, &
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! expo_fit, i, j, int_fit_v, n_points_final_grid)
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int_gauss = overlap_gauss_r12_ao_with1s(B_center, beta, r, expo_fit, i, j)
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int2_grad1u2_grad2u2_j1b2_test_no_v(j,i,ipoint) += coef_fit * int_gauss
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int2_grad1u2_grad2u2_j1b2_test(j,i,ipoint) += coef_fit * int_gauss
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enddo
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enddo
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@ -79,17 +80,17 @@ BEGIN_PROVIDER [ double precision, int2_grad1u2_grad2u2_j1b2_test_no_v, (ao_num,
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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, i-1
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int2_grad1u2_grad2u2_j1b2_test_no_v(j,i,ipoint) = int2_grad1u2_grad2u2_j1b2_test_no_v(i,j,ipoint)
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int2_grad1u2_grad2u2_j1b2_test(j,i,ipoint) = int2_grad1u2_grad2u2_j1b2_test(i,j,ipoint)
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enddo
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enddo
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enddo
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call wall_time(wall1)
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print*, ' wall time for int2_grad1u2_grad2u2_j1b2_test_no_v', wall1 - wall0
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print*, ' wall time for int2_grad1u2_grad2u2_j1b2_test', wall1 - wall0
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, int2_grad1u2_grad2u2_j1b2_test, (ao_num, ao_num, n_points_final_grid)]
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BEGIN_PROVIDER [ double precision, int2_grad1u2_grad2u2_j1b2_test_v, (ao_num, ao_num, n_points_final_grid)]
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!
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! BEGIN_DOC
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! !
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@ -104,15 +105,15 @@ BEGIN_PROVIDER [ double precision, int2_grad1u2_grad2u2_j1b2_test, (ao_num, ao_n
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double precision :: tmp
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double precision :: wall0, wall1
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double precision, allocatable :: int_fit_v(:)
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double precision, allocatable :: int_fit_v(:),big_array(:,:,:)
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double precision, external :: overlap_gauss_r12_ao_with1s
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provide mu_erf final_grid_points_transp j1b_pen
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call wall_time(wall0)
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double precision :: int_j1b
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int2_grad1u2_grad2u2_j1b2_test(:,:,:) = 0.d0
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!
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big_array(:,:,:) = 0.d0
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allocate(big_array(n_points_final_grid,ao_num, ao_num))
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!$OMP PARALLEL DEFAULT (NONE) &
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!$OMP PRIVATE (ipoint, i, j, i_1s, i_fit, r, coef, beta, B_center,&
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!$OMP coef_fit, expo_fit, int_fit_v, tmp,int_j1b) &
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@ -120,7 +121,7 @@ BEGIN_PROVIDER [ double precision, int2_grad1u2_grad2u2_j1b2_test, (ao_num, ao_n
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!$OMP final_grid_points_transp, ng_fit_jast, &
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!$OMP expo_gauss_1_erf_x_2, coef_gauss_1_erf_x_2, &
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!$OMP List_comb_thr_b3_coef, List_comb_thr_b3_expo, &
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!$OMP List_comb_thr_b3_cent, int2_grad1u2_grad2u2_j1b2_test,&
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!$OMP List_comb_thr_b3_cent, big_array,&
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!$OMP ao_abs_comb_b3_j1b,ao_overlap_abs)
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!
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allocate(int_fit_v(n_points_final_grid))
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@ -151,7 +152,7 @@ BEGIN_PROVIDER [ double precision, int2_grad1u2_grad2u2_j1b2_test, (ao_num, ao_n
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expo_fit, i, j, int_fit_v, size(int_fit_v,1),n_points_final_grid)
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do ipoint = 1, n_points_final_grid
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int2_grad1u2_grad2u2_j1b2_test(j,i,ipoint) += coef_fit * int_fit_v(ipoint)
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big_array(ipoint,j,i) += coef_fit * int_fit_v(ipoint)
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enddo
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enddo
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@ -162,17 +163,24 @@ BEGIN_PROVIDER [ double precision, int2_grad1u2_grad2u2_j1b2_test, (ao_num, ao_n
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!$OMP END DO
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deallocate(int_fit_v)
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!$OMP END PARALLEL
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do i = 1, ao_num
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do j = i, ao_num
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do ipoint = 1, n_points_final_grid
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int2_grad1u2_grad2u2_j1b2_test_v(j,i,ipoint) = big_array(ipoint,j,i)
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enddo
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enddo
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enddo
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do ipoint = 1, n_points_final_grid
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do i = 2, ao_num
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do j = 1, i-1
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int2_grad1u2_grad2u2_j1b2_test(j,i,ipoint) = int2_grad1u2_grad2u2_j1b2_test(i,j,ipoint)
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int2_grad1u2_grad2u2_j1b2_test_v(j,i,ipoint) = big_array(ipoint,i,j)
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enddo
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enddo
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enddo
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call wall_time(wall1)
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print*, ' wall time for int2_grad1u2_grad2u2_j1b2_test', wall1 - wall0
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print*, ' wall time for int2_grad1u2_grad2u2_j1b2_test_v', wall1 - wall0
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END_PROVIDER
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@ -192,6 +200,7 @@ BEGIN_PROVIDER [ double precision, int2_u2_j1b2_test, (ao_num, ao_num, n_points_
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double precision, external :: overlap_gauss_r12_ao
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double precision, external :: overlap_gauss_r12_ao_with1s
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double precision :: factor_ij_1s,beta_ij,center_ij_1s(3)
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provide mu_erf final_grid_points j1b_pen
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call wall_time(wall0)
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@ -200,7 +209,7 @@ BEGIN_PROVIDER [ double precision, int2_u2_j1b2_test, (ao_num, ao_num, n_points_
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!$OMP PARALLEL DEFAULT (NONE) &
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!$OMP PRIVATE (ipoint, i, j, i_1s, i_fit, r, coef, beta, B_center, &
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!$OMP coef_fit, expo_fit, int_fit, tmp, int_j1b) &
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!$OMP coef_fit, expo_fit, int_fit, tmp, int_j1b,factor_ij_1s,beta_ij,center_ij_1s) &
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!$OMP SHARED (n_points_final_grid, ao_num, List_comb_thr_b3_size, &
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!$OMP final_grid_points, ng_fit_jast, &
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!$OMP expo_gauss_j_mu_x_2, coef_gauss_j_mu_x_2, &
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@ -231,6 +240,9 @@ BEGIN_PROVIDER [ double precision, int2_u2_j1b2_test, (ao_num, ao_num, n_points_
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expo_fit = expo_gauss_j_mu_x_2(i_fit)
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coef_fit = coef_gauss_j_mu_x_2(i_fit)
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!DIR$ FORCEINLINE
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call gaussian_product(expo_fit,r,beta,B_center,factor_ij_1s,beta_ij,center_ij_1s)
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if(dabs(coef_fit*coef*factor_ij_1s*int_j1b).lt.1.d-10)cycle
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! ---
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@ -323,17 +335,6 @@ BEGIN_PROVIDER [ double precision, int2_u_grad1u_x_j1b2_test, (3, ao_num, ao_num
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expo_fit = expo_gauss_j_mu_1_erf(i_fit)
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coef_fit = coef_gauss_j_mu_1_erf(i_fit)
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! ---
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! call NAI_pol_x_mult_erf_ao_with1s(i, j, expo_fit, r, 1.d+9, r, int_fit)
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! tmp_x += coef_fit * int_fit(1)
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! tmp_y += coef_fit * int_fit(2)
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! tmp_z += coef_fit * int_fit(3)
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! if( (dabs(int_fit(1)) + dabs(int_fit(2)) + dabs(int_fit(3))) .lt. 3d-10 ) cycle
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! ---
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dist = (B_center(1) - r(1)) * (B_center(1) - r(1)) &
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+ (B_center(2) - r(2)) * (B_center(2) - r(2)) &
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+ (B_center(3) - r(3)) * (B_center(3) - r(3))
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@ -347,7 +348,7 @@ BEGIN_PROVIDER [ double precision, int2_u_grad1u_x_j1b2_test, (3, ao_num, ao_num
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expo_coef_1s = beta * expo_fit * alpha_1s_inv * dist
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coef_tmp = coef * coef_fit * dexp(-expo_coef_1s)
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if(dabs(coef_tmp) .lt. 1d-10) cycle
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if(dabs(coef_tmp*int_j1b) .lt. 1d-10) cycle
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call NAI_pol_x_mult_erf_ao_with1s(i, j, alpha_1s, centr_1s, 1.d+9, r, int_fit)
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@ -119,7 +119,7 @@ BEGIN_PROVIDER [ double precision, x_v_ij_erf_rk_cst_mu_tmp_j1b_test, (3, ao_num
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double precision :: coef, beta, B_center(3), r(3), ints(3), ints_coulomb(3)
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double precision :: tmp_x, tmp_y, tmp_z
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double precision :: wall0, wall1
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double precision :: sigma_ij,dist_ij_ipoint,dsqpi_3_2,int_j1b
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double precision :: sigma_ij,dist_ij_ipoint,dsqpi_3_2,int_j1b,factor_ij_1s,beta_ij,center_ij_1s
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dsqpi_3_2 = (dacos(-1.d0))**(3/2)
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call wall_time(wall0)
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@ -128,7 +128,7 @@ BEGIN_PROVIDER [ double precision, x_v_ij_erf_rk_cst_mu_tmp_j1b_test, (3, ao_num
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!$OMP PARALLEL DEFAULT (NONE) &
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!$OMP PRIVATE (ipoint, i, j, i_1s, r, coef, beta, B_center, ints, ints_coulomb, &
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!$OMP int_j1b, tmp_x, tmp_y, tmp_z) &
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!$OMP int_j1b, tmp_x, tmp_y, tmp_z,factor_ij_1s,beta_ij,center_ij_1s) &
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!$OMP SHARED (n_points_final_grid, ao_num, List_comb_thr_b2_size, final_grid_points,&
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!$OMP List_comb_thr_b2_coef, List_comb_thr_b2_expo, List_comb_thr_b2_cent, &
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!$OMP x_v_ij_erf_rk_cst_mu_tmp_j1b_test, mu_erf,ao_abs_comb_b2_j1b, &
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@ -157,6 +157,10 @@ BEGIN_PROVIDER [ double precision, x_v_ij_erf_rk_cst_mu_tmp_j1b_test, (3, ao_num
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B_center(2) = List_comb_thr_b2_cent(2,i_1s,j,i)
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B_center(3) = List_comb_thr_b2_cent(3,i_1s,j,i)
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! approximate 1 - erf(mu r12) = exp(-2 mu r12^2)
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! !DIR$ FORCEINLINE
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! call gaussian_product(expo_good_j_mu_1gauss,r,beta,B_center,factor_ij_1s,beta_ij,center_ij_1s)
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! if(dabs(coef * factor_ij_1s*int_j1b).lt.1.d-10)cycle
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call NAI_pol_x_mult_erf_ao_with1s(i, j, beta, B_center, mu_erf, r, ints )
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call NAI_pol_x_mult_erf_ao_with1s(i, j, beta, B_center, 1.d+9, r, ints_coulomb)
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@ -5,13 +5,13 @@
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integer :: i_1s,i,j,ipoint
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double precision :: coef,beta,center(3),int_j1b,thr
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double precision :: r(3),weight,dist
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thr = 1.d-12
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thr = 1.d-15
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List_comb_thr_b2_size = 0
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do i = 1, ao_num
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do j = i, ao_num
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do i_1s = 1, List_all_comb_b2_size
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coef = List_all_comb_b2_coef (i_1s)
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if(dabs(coef).lt.1.d-12)cycle
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if(dabs(coef).lt.1.d-15)cycle
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beta = List_all_comb_b2_expo (i_1s)
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beta = max(beta,1.d-12)
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center(1:3) = List_all_comb_b2_cent(1:3,i_1s)
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@ -51,7 +51,7 @@ END_PROVIDER
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integer :: i_1s,i,j,ipoint,icount
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double precision :: coef,beta,center(3),int_j1b,thr
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double precision :: r(3),weight,dist
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thr = 1.d-12
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thr = 1.d-15
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ao_abs_comb_b2_j1b = 10000000.d0
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do i = 1, ao_num
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do j = i, ao_num
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@ -100,7 +100,7 @@ END_PROVIDER
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integer :: i_1s,i,j,ipoint
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double precision :: coef,beta,center(3),int_j1b,thr
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double precision :: r(3),weight,dist
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thr = 1.d-12
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thr = 1.d-15
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List_comb_thr_b3_size = 0
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do i = 1, ao_num
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do j = 1, ao_num
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@ -146,7 +146,7 @@ END_PROVIDER
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integer :: i_1s,i,j,ipoint,icount
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double precision :: coef,beta,center(3),int_j1b,thr
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double precision :: r(3),weight,dist
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thr = 1.d-12
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thr = 1.d-15
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ao_abs_comb_b3_j1b = 10000000.d0
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do i = 1, ao_num
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do j = 1, ao_num
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@ -164,7 +164,7 @@ END_PROVIDER
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dist = ( center(1) - r(1) )*( center(1) - r(1) )
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dist += ( center(2) - r(2) )*( center(2) - r(2) )
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dist += ( center(3) - r(3) )*( center(3) - r(3) )
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int_j1b += dabs(aos_in_r_array_transp(ipoint,i) * aos_in_r_array_transp(ipoint,j))*dexp(-beta*dist) * weight
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int_j1b += dabs(aos_in_r_array_extra_transp(ipoint,i) * aos_in_r_array_extra_transp(ipoint,j))*dexp(-beta*dist) * weight
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enddo
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if(dabs(coef)*dabs(int_j1b).gt.thr)then
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icount += 1
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@ -9,8 +9,11 @@ BEGIN_PROVIDER [double precision, tc_grad_square_ao_test, (ao_num, ao_num, ao_nu
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implicit none
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integer :: ipoint, i, j, k, l
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double precision :: weight1, ao_ik_r, ao_i_r
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double precision :: weight1, ao_ik_r, ao_i_r,contrib,contrib2
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double precision, allocatable :: ac_mat(:,:,:,:), bc_mat(:,:,:,:)
|
||||
double precision :: wall1, wall0
|
||||
provide u12sq_j1bsq_test u12_grad1_u12_j1b_grad1_j1b_test grad12_j12_test
|
||||
call wall_time(wall0)
|
||||
|
||||
allocate(ac_mat(ao_num,ao_num,ao_num,ao_num))
|
||||
ac_mat = 0.d0
|
||||
@ -20,16 +23,18 @@ BEGIN_PROVIDER [double precision, tc_grad_square_ao_test, (ao_num, ao_num, ao_nu
|
||||
do ipoint = 1, n_points_final_grid
|
||||
weight1 = final_weight_at_r_vector(ipoint)
|
||||
|
||||
do i = 1, ao_num
|
||||
ao_i_r = weight1 * aos_in_r_array_transp(ipoint,i)
|
||||
|
||||
do k = 1, ao_num
|
||||
ao_ik_r = ao_i_r * aos_in_r_array_transp(ipoint,k)
|
||||
|
||||
do j = 1, ao_num
|
||||
do l = 1, ao_num
|
||||
ac_mat(k,i,l,j) += ao_ik_r * ( u12sq_j1bsq_test(l,j,ipoint) + u12_grad1_u12_j1b_grad1_j1b_test(l,j,ipoint) )
|
||||
bc_mat(k,i,l,j) += ao_ik_r * grad12_j12_test(l,j,ipoint)
|
||||
contrib = u12sq_j1bsq_test(l,j,ipoint) + u12_grad1_u12_j1b_grad1_j1b_test(l,j,ipoint)
|
||||
contrib2=grad12_j12_test(l,j,ipoint)
|
||||
do i = 1, ao_num
|
||||
ao_i_r = weight1 * aos_in_r_array(i,ipoint)
|
||||
|
||||
do k = 1, ao_num
|
||||
ao_ik_r = ao_i_r * aos_in_r_array(k,ipoint)
|
||||
|
||||
ac_mat(k,i,l,j) += ao_ik_r * contrib
|
||||
bc_mat(k,i,l,j) += ao_ik_r * contrib2
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
@ -45,6 +50,8 @@ BEGIN_PROVIDER [double precision, tc_grad_square_ao_test, (ao_num, ao_num, ao_nu
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
call wall_time(wall1)
|
||||
print*,'wall time for tc_grad_square_ao_test',wall1 - wall0
|
||||
|
||||
deallocate(ac_mat)
|
||||
deallocate(bc_mat)
|
||||
|
||||
@ -95,34 +95,38 @@ BEGIN_PROVIDER [double precision, tc_grad_and_lapl_ao_test, (ao_num, ao_num, ao_
|
||||
double precision :: weight1, contrib_x, contrib_y, contrib_z, tmp_x, tmp_y, tmp_z
|
||||
double precision :: ao_k_r, ao_i_r, ao_i_dx, ao_i_dy, ao_i_dz
|
||||
double precision, allocatable :: ac_mat(:,:,:,:)
|
||||
double precision :: wall0, wall1
|
||||
|
||||
provide int2_grad1_u12_ao_test
|
||||
call wall_time(wall0)
|
||||
allocate(ac_mat(ao_num,ao_num,ao_num,ao_num))
|
||||
ac_mat = 0.d0
|
||||
|
||||
do ipoint = 1, n_points_final_grid
|
||||
weight1 = 0.5d0 * final_weight_at_r_vector(ipoint)
|
||||
|
||||
do i = 1, ao_num
|
||||
ao_i_r = weight1 * aos_in_r_array_transp (ipoint,i)
|
||||
ao_i_dx = weight1 * aos_grad_in_r_array_transp_bis(ipoint,i,1)
|
||||
ao_i_dy = weight1 * aos_grad_in_r_array_transp_bis(ipoint,i,2)
|
||||
ao_i_dz = weight1 * aos_grad_in_r_array_transp_bis(ipoint,i,3)
|
||||
|
||||
do k = 1, ao_num
|
||||
ao_k_r = aos_in_r_array_transp(ipoint,k)
|
||||
|
||||
tmp_x = ao_k_r * ao_i_dx - ao_i_r * aos_grad_in_r_array_transp_bis(ipoint,k,1)
|
||||
tmp_y = ao_k_r * ao_i_dy - ao_i_r * aos_grad_in_r_array_transp_bis(ipoint,k,2)
|
||||
tmp_z = ao_k_r * ao_i_dz - ao_i_r * aos_grad_in_r_array_transp_bis(ipoint,k,3)
|
||||
|
||||
do j = 1, ao_num
|
||||
do l = 1, ao_num
|
||||
contrib_x = int2_grad1_u12_ao_test(1,l,j,ipoint)
|
||||
contrib_y = int2_grad1_u12_ao_test(2,l,j,ipoint)
|
||||
contrib_z = int2_grad1_u12_ao_test(3,l,j,ipoint)
|
||||
do i = 1, ao_num
|
||||
ao_i_r = weight1 * aos_in_r_array (i,ipoint)
|
||||
ao_i_dx = weight1 * aos_grad_in_r_array_transp(1,i,ipoint)
|
||||
ao_i_dy = weight1 * aos_grad_in_r_array_transp(2,i,ipoint)
|
||||
ao_i_dz = weight1 * aos_grad_in_r_array_transp(3,i,ipoint)
|
||||
|
||||
contrib_x = int2_grad1_u12_ao_test(1,l,j,ipoint) * tmp_x
|
||||
contrib_y = int2_grad1_u12_ao_test(2,l,j,ipoint) * tmp_y
|
||||
contrib_z = int2_grad1_u12_ao_test(3,l,j,ipoint) * tmp_z
|
||||
do k = 1, ao_num
|
||||
ao_k_r = aos_in_r_array(k,ipoint)
|
||||
|
||||
ac_mat(k,i,l,j) += contrib_x + contrib_y + contrib_z
|
||||
tmp_x = ao_k_r * ao_i_dx - ao_i_r * aos_grad_in_r_array_transp(1,k,ipoint)
|
||||
tmp_y = ao_k_r * ao_i_dy - ao_i_r * aos_grad_in_r_array_transp(2,k,ipoint)
|
||||
tmp_z = ao_k_r * ao_i_dz - ao_i_r * aos_grad_in_r_array_transp(3,k,ipoint)
|
||||
|
||||
tmp_x *= contrib_x
|
||||
tmp_y *= contrib_y
|
||||
tmp_z *= contrib_z
|
||||
|
||||
ac_mat(k,i,l,j) += tmp_x + tmp_y + tmp_z
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
@ -139,6 +143,8 @@ BEGIN_PROVIDER [double precision, tc_grad_and_lapl_ao_test, (ao_num, ao_num, ao_
|
||||
enddo
|
||||
enddo
|
||||
|
||||
call wall_time(wall1)
|
||||
print*,'wall time for tc_grad_and_lapl_ao_test',wall1 - wall0
|
||||
deallocate(ac_mat)
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
@ -11,8 +11,8 @@ program test_ints
|
||||
my_grid_becke = .True.
|
||||
my_n_pt_r_grid = 30
|
||||
my_n_pt_a_grid = 50
|
||||
! my_n_pt_r_grid = 10 ! small grid for quick debug
|
||||
! my_n_pt_a_grid = 14 ! small grid for quick debug
|
||||
! my_n_pt_r_grid = 15 ! small grid for quick debug
|
||||
! my_n_pt_a_grid = 26 ! small grid for quick debug
|
||||
touch my_grid_becke my_n_pt_r_grid my_n_pt_a_grid
|
||||
my_extra_grid_becke = .True.
|
||||
my_n_pt_r_extra_grid = 30
|
||||
@ -40,10 +40,21 @@ program test_ints
|
||||
! call test_total_grad_lapl
|
||||
! call test_total_grad_square
|
||||
! call test_ao_tc_int_chemist
|
||||
call test_grid_points_ao
|
||||
! call test_grid_points_ao
|
||||
call test_tc_scf
|
||||
|
||||
end
|
||||
|
||||
subroutine test_tc_scf
|
||||
implicit none
|
||||
! provide tc_grad_square_ao_test
|
||||
provide tc_grad_and_lapl_ao_test
|
||||
! provide int2_u_grad1u_x_j1b2_test
|
||||
! provide x_v_ij_erf_rk_cst_mu_tmp_j1b_test
|
||||
! print*,'TC_HF_energy = ',TC_HF_energy
|
||||
! print*,'grad_non_hermit = ',grad_non_hermit
|
||||
end
|
||||
|
||||
subroutine test_ao_tc_int_chemist
|
||||
implicit none
|
||||
provide ao_tc_int_chemist
|
||||
@ -309,17 +320,18 @@ end
|
||||
subroutine routine_int2_grad1u2_grad2u2_j1b2
|
||||
implicit none
|
||||
integer :: i,j,ipoint,k,l
|
||||
integer :: ii , jj
|
||||
double precision :: weight,accu_relat, accu_abs, contrib
|
||||
double precision, allocatable :: array(:,:,:,:), array_ref(:,:,:,:)
|
||||
double precision, allocatable :: ints(:,:,:)
|
||||
allocate(ints(ao_num, ao_num, n_points_final_grid))
|
||||
! do ipoint = 1, n_points_final_grid
|
||||
! do i = 1, ao_num
|
||||
! do j = 1, ao_num
|
||||
! read(33,*)ints(j,i,ipoint)
|
||||
! enddo
|
||||
! enddo
|
||||
! enddo
|
||||
do ipoint = 1, n_points_final_grid
|
||||
do i = 1, ao_num
|
||||
do j = 1, ao_num
|
||||
read(33,*)ints(j,i,ipoint)
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
|
||||
allocate(array(ao_num, ao_num, ao_num, ao_num))
|
||||
array = 0.d0
|
||||
@ -331,17 +343,17 @@ subroutine routine_int2_grad1u2_grad2u2_j1b2
|
||||
do l = 1, ao_num
|
||||
do i = 1, ao_num
|
||||
do j = 1, ao_num
|
||||
array(j,i,l,k) += int2_grad1u2_grad2u2_j1b2_test_no_v(j,i,ipoint) * aos_in_r_array(k,ipoint) * aos_in_r_array(l,ipoint) * weight
|
||||
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
|
||||
! !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
|
||||
! 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
|
||||
! !array(j,i,l,k) += ints(j,i,ipoint) * aos_in_r_array(k,ipoint) * aos_in_r_array(l,ipoint) * weight
|
||||
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
|
||||
! !array_ref(j,i,l,k) += ints(j,i,ipoint) * aos_in_r_array(k,ipoint) * aos_in_r_array(l,ipoint) * weight
|
||||
! 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
|
||||
array_ref(j,i,l,k) += ints(j,i,ipoint) * aos_in_r_array(k,ipoint) * aos_in_r_array(l,ipoint) * weight
|
||||
! if(dabs(int2_grad1u2_grad2u2_j1b2_test(j,i,ipoint)).gt.1.d-6)then
|
||||
! if(dabs(int2_grad1u2_grad2u2_j1b2_test(j,i,ipoint) - int2_grad1u2_grad2u2_j1b2_test_no_v(j,i,ipoint)).gt.1.d-6)then
|
||||
! if(dabs(int2_grad1u2_grad2u2_j1b2_test(j,i,ipoint) - int2_grad1u2_grad2u2_j1b2_test(j,i,ipoint)).gt.1.d-6)then
|
||||
! print*,j,i,ipoint
|
||||
! print*,int2_grad1u2_grad2u2_j1b2_test(j,i,ipoint) , int2_grad1u2_grad2u2_j1b2_test_no_v(j,i,ipoint), dabs(int2_grad1u2_grad2u2_j1b2_test(j,i,ipoint) - int2_grad1u2_grad2u2_j1b2_test_no_v(j,i,ipoint))
|
||||
! print*,int2_grad1u2_grad2u2_j1b2_test(i,j,ipoint) , int2_grad1u2_grad2u2_j1b2_test_no_v(i,j,ipoint), dabs(int2_grad1u2_grad2u2_j1b2_test(i,j,ipoint) - int2_grad1u2_grad2u2_j1b2_test_no_v(i,j,ipoint))
|
||||
! 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))
|
||||
! 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))
|
||||
! stop
|
||||
! endif
|
||||
! endif
|
||||
@ -350,23 +362,35 @@ subroutine routine_int2_grad1u2_grad2u2_j1b2
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
double precision :: e_ref, e_new
|
||||
accu_relat = 0.d0
|
||||
accu_abs = 0.d0
|
||||
e_ref = 0.d0
|
||||
e_new = 0.d0
|
||||
do ii = 1, elec_alpha_num
|
||||
do jj = ii, elec_alpha_num
|
||||
do k = 1, ao_num
|
||||
do l = 1, ao_num
|
||||
do i = 1, ao_num
|
||||
do j = 1, ao_num
|
||||
e_ref += mo_coef(j,ii) * mo_coef(i,ii) * array_ref(j,i,l,k) * mo_coef(l,jj) * mo_coef(k,jj)
|
||||
e_new += mo_coef(j,ii) * mo_coef(i,ii) * array(j,i,l,k) * mo_coef(l,jj) * mo_coef(k,jj)
|
||||
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
|
||||
! 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*,'accu_abs = ',accu_abs/dble(ao_num)**4
|
||||
print*,'accu_relat = ',accu_relat/dble(ao_num)**4
|
||||
|
||||
enddo
|
||||
enddo
|
||||
print*,'e_ref = ',e_ref
|
||||
print*,'e_new = ',e_new
|
||||
! print*,'accu_abs = ',accu_abs/dble(ao_num)**4
|
||||
! print*,'accu_relat = ',accu_relat/dble(ao_num)**4
|
||||
|
||||
|
||||
|
||||
|
||||
Loading…
Reference in New Issue
Block a user