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https://github.com/QuantumPackage/qp2.git
synced 2024-10-15 12:11:36 +02:00
remove Gauss_Prod when expo = 0
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@ -18,6 +18,7 @@ BEGIN_PROVIDER [ double precision, int2_grad1u2_grad2u2_j1b2_test, (ao_num, ao_n
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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), sq_pi_3_2
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double precision, allocatable :: int_fit_v(:)
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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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print*, ' providing int2_grad1u2_grad2u2_j1b2_test ...'
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@ -39,48 +40,61 @@ BEGIN_PROVIDER [ double precision, int2_grad1u2_grad2u2_j1b2_test, (ao_num, ao_n
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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,sq_pi_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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r(1) = final_grid_points(1,ipoint)
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r(2) = final_grid_points(2,ipoint)
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r(3) = final_grid_points(3,ipoint)
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do i = 1, ao_num
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do j = i, ao_num
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if(ao_overlap_abs(j,i) .lt. 1.d-12) then
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cycle
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endif
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do i_1s = 1, List_comb_thr_b3_size(j,i)
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do ipoint = 1, n_points_final_grid
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r(1) = final_grid_points(1,ipoint)
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r(2) = final_grid_points(2,ipoint)
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r(3) = final_grid_points(3,ipoint)
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do i = 1, ao_num
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do j = i, ao_num
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if(ao_overlap_abs(j,i) .lt. 1.d-12) then
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cycle
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endif
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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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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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! --- --- ---
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! i_1s = 1
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! --- --- ---
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int_j1b = ao_abs_comb_b3_j1b(1,j,i)
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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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coef_fit = -0.25d0 * coef_gauss_1_erf_x_2(i_fit)
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if(dabs(coef_fit*int_j1b*sq_pi_3_2*(expo_fit)**(-1.5d0)).lt.1.d-10)cycle
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int_gauss = overlap_gauss_r12_ao(r, expo_fit, i, j)
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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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! --- --- ---
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! i_1s > 1
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! --- --- ---
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do i_fit = 1, ng_fit_jast
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do i_1s = 2, List_comb_thr_b3_size(j,i)
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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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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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expo_fit = expo_gauss_1_erf_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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coef_fit = -0.25d0 * coef_gauss_1_erf_x_2(i_fit) * coef
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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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!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*int_j1b).lt.1.d-10)cycle ! old version
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if(dabs(coef_fit*factor_ij_1s*int_j1b*sq_pi_3_2*(beta_ij)**(-1.5d0)).lt.1.d-10)cycle
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if(dabs(coef_fit*factor_ij_1s*int_j1b*sq_pi_3_2*(beta_ij)**(-1.5d0)).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(j,i,ipoint) += coef_fit * int_gauss
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enddo
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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(j,i,ipoint) += coef_fit * int_gauss
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enddo
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enddo
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enddo
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enddo
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enddo
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!$OMP END DO
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!$OMP END PARALLEL
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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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do ipoint = 1, n_points_final_grid
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do i = 1, ao_num
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@ -239,9 +253,27 @@ BEGIN_PROVIDER [ double precision, int2_u2_j1b2_test, (ao_num, ao_num, n_points_
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do i = 1, ao_num
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do j = i, ao_num
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tmp = 0.d0
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do i_1s = 1, List_comb_thr_b3_size(j,i)
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! --- --- ---
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! i_1s = 1
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! --- --- ---
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int_j1b = ao_abs_comb_b3_j1b(1,j,i)
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if(dabs(int_j1b).lt.1.d-10) cycle
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do i_fit = 1, ng_fit_jast
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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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if(dabs(coef_fit*int_j1b*sq_pi_3_2*(expo_fit)**(-1.5d0)).lt.1.d-10)cycle
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int_fit = overlap_gauss_r12_ao(r, expo_fit, i, j)
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tmp += coef_fit * int_fit
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enddo
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! --- --- ---
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! i_1s > 1
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! --- --- ---
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do i_1s = 2, List_comb_thr_b3_size(j,i)
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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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@ -252,23 +284,15 @@ BEGIN_PROVIDER [ double precision, int2_u2_j1b2_test, (ao_num, ao_num, n_points_
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B_center(3) = List_comb_thr_b3_cent(3,i_1s,j,i)
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do i_fit = 1, ng_fit_jast
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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 ! old version
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if(dabs(coef_fit*coef*factor_ij_1s*int_j1b*sq_pi_3_2*(beta_ij)**(-1.5d0)).lt.1.d-10)cycle
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! ---
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int_fit = overlap_gauss_r12_ao_with1s(B_center, beta, r, expo_fit, i, j)
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tmp += coef * coef_fit * int_fit
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int_fit = overlap_gauss_r12_ao_with1s(B_center, beta, r, expo_fit, i, j)
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tmp += coef * coef_fit * int_fit
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enddo
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! ---
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enddo
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int2_u2_j1b2_test(j,i,ipoint) = tmp
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@ -451,13 +475,34 @@ BEGIN_PROVIDER [ double precision, int2_u_grad1u_j1b2_test, (ao_num, ao_num, n_p
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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 = i, ao_num
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if(dabs(ao_overlap_abs_grid(j,i)).lt.1.d-10)cycle
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if(dabs(ao_overlap_abs_grid(j,i)).lt.1.d-10) cycle
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r(1) = final_grid_points(1,ipoint)
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r(2) = final_grid_points(2,ipoint)
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r(3) = final_grid_points(3,ipoint)
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tmp = 0.d0
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do i_1s = 1, List_comb_thr_b3_size(j,i)
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! --- --- ---
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! i_1s = 1
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! --- --- ---
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int_j1b = ao_abs_comb_b3_j1b(1,j,i)
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if(dabs(int_j1b).lt.1.d-10) cycle
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do i_fit = 1, ng_fit_jast
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expo_fit = expo_gauss_j_mu_1_erf(i_fit)
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if(dabs(int_j1b)*dsqpi_3_2*expo_fit**(-1.5d0).lt.1.d-15) cycle
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coef_fit = coef_gauss_j_mu_1_erf(i_fit)
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int_fit = NAI_pol_mult_erf_ao_with1s(i, j, expo_fit, r, 1.d+9, r)
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tmp += coef_fit * int_fit
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enddo
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! --- --- ---
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! i_1s > 1
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! --- --- ---
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do i_1s = 2, List_comb_thr_b3_size(j,i)
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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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@ -469,9 +514,7 @@ BEGIN_PROVIDER [ double precision, int2_u_grad1u_j1b2_test, (ao_num, ao_num, n_p
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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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do i_fit = 1, ng_fit_jast
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expo_fit = expo_gauss_j_mu_1_erf(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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if(factor_ij_1s*dabs(coef*int_j1b)*dsqpi_3_2*beta_ij**(-1.5d0).lt.1.d-15)cycle
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@ -192,9 +192,11 @@ BEGIN_PROVIDER [ double precision, v_ij_u_cst_mu_j1b_test, (ao_num, ao_num, n_po
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double precision :: coef, beta, B_center(3)
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double precision :: tmp
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double precision :: wall0, wall1
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double precision :: beta_ij_u, factor_ij_1s_u, center_ij_1s_u(3), coeftot
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double precision :: sigma_ij, dist_ij_ipoint, dsqpi_3_2, int_j1b
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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 :: sigma_ij,dist_ij_ipoint,dsqpi_3_2,int_j1b
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print*, ' providing v_ij_u_cst_mu_j1b_test ...'
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@ -208,15 +210,14 @@ BEGIN_PROVIDER [ double precision, v_ij_u_cst_mu_j1b_test, (ao_num, ao_num, n_po
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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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!$OMP beta_ij_u, factor_ij_1s_u, center_ij_1s_u, &
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!$OMP coef_fit, expo_fit, int_fit, tmp,coeftot,int_j1b) &
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!$OMP SHARED (n_points_final_grid, ao_num, &
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!$OMP final_grid_points, ng_fit_jast, &
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!$OMP coef_fit, expo_fit, int_fit, tmp,coeftot,int_j1b) &
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!$OMP SHARED (n_points_final_grid, ao_num, &
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!$OMP final_grid_points, ng_fit_jast, &
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!$OMP expo_gauss_j_mu_x, coef_gauss_j_mu_x, &
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!$OMP List_comb_thr_b2_coef, List_comb_thr_b2_expo,List_comb_thr_b2_size, &
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!$OMP List_comb_thr_b2_cent, v_ij_u_cst_mu_j1b_test,ao_abs_comb_b2_j1b, &
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!$OMP List_comb_thr_b2_coef, List_comb_thr_b2_expo,List_comb_thr_b2_size, &
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!$OMP List_comb_thr_b2_cent, v_ij_u_cst_mu_j1b_test,ao_abs_comb_b2_j1b, &
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!$OMP ao_overlap_abs_grid,ao_prod_center,ao_prod_sigma,dsqpi_3_2)
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!$OMP DO
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!do ipoint = 1, 10
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do ipoint = 1, n_points_final_grid
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r(1) = final_grid_points(1,ipoint)
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r(2) = final_grid_points(2,ipoint)
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@ -227,8 +228,26 @@ BEGIN_PROVIDER [ double precision, v_ij_u_cst_mu_j1b_test, (ao_num, ao_num, n_po
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if(dabs(ao_overlap_abs_grid(j,i)).lt.1.d-20)cycle
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tmp = 0.d0
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do i_1s = 1, List_comb_thr_b2_size(j,i)
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! --- --- ---
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! i_1s = 1
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! --- --- ---
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int_j1b = ao_abs_comb_b2_j1b(1,j,i)
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if(dabs(int_j1b).lt.1.d-10) cycle
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do i_fit = 1, ng_fit_jast
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expo_fit = expo_gauss_j_mu_x(i_fit)
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coef_fit = coef_gauss_j_mu_x(i_fit)
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if(ao_overlap_abs_grid(j,i).lt.1.d-15) cycle
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int_fit = overlap_gauss_r12_ao(r, expo_fit, i, j)
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tmp += coef_fit * int_fit
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enddo
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! --- --- ---
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! i_1s > 1
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! --- --- ---
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do i_1s = 2, List_comb_thr_b2_size(j,i)
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coef = List_comb_thr_b2_coef (i_1s,j,i)
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beta = List_comb_thr_b2_expo (i_1s,j,i)
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int_j1b = ao_abs_comb_b2_j1b(i_1s,j,i)
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@ -236,18 +255,14 @@ BEGIN_PROVIDER [ double precision, v_ij_u_cst_mu_j1b_test, (ao_num, ao_num, n_po
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B_center(1) = List_comb_thr_b2_cent(1,i_1s,j,i)
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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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do i_fit = 1, ng_fit_jast
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expo_fit = expo_gauss_j_mu_x(i_fit)
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coef_fit = coef_gauss_j_mu_x(i_fit)
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coeftot = coef * coef_fit
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if(dabs(coeftot).lt.1.d-15)cycle
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double precision :: beta_ij_u, factor_ij_1s_u, center_ij_1s_u(3),coeftot
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call gaussian_product(beta,B_center,expo_fit,r,factor_ij_1s_u,beta_ij_u,center_ij_1s_u)
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if(factor_ij_1s_u*ao_overlap_abs_grid(j,i).lt.1.d-15)cycle
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int_fit = overlap_gauss_r12_ao_with1s(B_center, beta, r, expo_fit, i, j)
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tmp += coef * coef_fit * int_fit
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enddo
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enddo
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@ -288,9 +303,12 @@ BEGIN_PROVIDER [ double precision, v_ij_u_cst_mu_j1b_ng_1_test, (ao_num, ao_num,
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double precision :: coef, beta, B_center(3)
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double precision :: tmp
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double precision :: wall0, wall1
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double precision :: beta_ij_u, factor_ij_1s_u, center_ij_1s_u(3), coeftot
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double precision :: sigma_ij, dist_ij_ipoint, dsqpi_3_2, int_j1b
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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 :: sigma_ij,dist_ij_ipoint,dsqpi_3_2,int_j1b
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dsqpi_3_2 = (dacos(-1.d0))**(1.5d0)
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provide mu_erf final_grid_points j1b_pen
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@ -299,17 +317,16 @@ BEGIN_PROVIDER [ double precision, v_ij_u_cst_mu_j1b_ng_1_test, (ao_num, ao_num,
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v_ij_u_cst_mu_j1b_ng_1_test = 0.d0
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!$OMP PARALLEL DEFAULT (NONE) &
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!$OMP PRIVATE (ipoint, i, j, i_1s, r, coef, beta, B_center, &
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!$OMP PRIVATE (ipoint, i, j, i_1s, r, coef, beta, B_center, &
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!$OMP beta_ij_u, factor_ij_1s_u, center_ij_1s_u, &
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!$OMP coef_fit, expo_fit, int_fit, tmp,coeftot,int_j1b) &
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!$OMP SHARED (n_points_final_grid, ao_num, &
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!$OMP final_grid_points, expo_good_j_mu_1gauss,coef_good_j_mu_1gauss, &
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!$OMP expo_gauss_j_mu_x, coef_gauss_j_mu_x, &
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!$OMP List_comb_thr_b2_coef, List_comb_thr_b2_expo,List_comb_thr_b2_size, &
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!$OMP List_comb_thr_b2_cent, v_ij_u_cst_mu_j1b_ng_1_test,ao_abs_comb_b2_j1b, &
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!$OMP coef_fit, expo_fit, int_fit, tmp,coeftot,int_j1b) &
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!$OMP SHARED (n_points_final_grid, ao_num, &
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!$OMP final_grid_points, expo_good_j_mu_1gauss,coef_good_j_mu_1gauss, &
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!$OMP expo_gauss_j_mu_x, coef_gauss_j_mu_x, &
|
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!$OMP List_comb_thr_b2_coef, List_comb_thr_b2_expo,List_comb_thr_b2_size, &
|
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!$OMP List_comb_thr_b2_cent, v_ij_u_cst_mu_j1b_ng_1_test,ao_abs_comb_b2_j1b, &
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!$OMP ao_overlap_abs_grid,ao_prod_center,ao_prod_sigma,dsqpi_3_2)
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!$OMP DO
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!do ipoint = 1, 10
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do ipoint = 1, n_points_final_grid
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r(1) = final_grid_points(1,ipoint)
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r(2) = final_grid_points(2,ipoint)
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@ -320,8 +337,22 @@ BEGIN_PROVIDER [ double precision, v_ij_u_cst_mu_j1b_ng_1_test, (ao_num, ao_num,
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if(dabs(ao_overlap_abs_grid(j,i)).lt.1.d-20)cycle
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tmp = 0.d0
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do i_1s = 1, List_comb_thr_b2_size(j,i)
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||||
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! --- --- ---
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||||
! i_1s = 1
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! --- --- ---
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||||
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||||
int_j1b = ao_abs_comb_b2_j1b(1,j,i)
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if(dabs(int_j1b).lt.1.d-10) cycle
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||||
expo_fit = expo_good_j_mu_1gauss
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int_fit = overlap_gauss_r12_ao(r, expo_fit, i, j)
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||||
tmp += int_fit
|
||||
|
||||
! --- --- ---
|
||||
! i_1s > 1
|
||||
! --- --- ---
|
||||
|
||||
do i_1s = 2, List_comb_thr_b2_size(j,i)
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||||
coef = List_comb_thr_b2_coef (i_1s,j,i)
|
||||
beta = List_comb_thr_b2_expo (i_1s,j,i)
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||||
int_j1b = ao_abs_comb_b2_j1b(i_1s,j,i)
|
||||
@ -329,18 +360,14 @@ BEGIN_PROVIDER [ double precision, v_ij_u_cst_mu_j1b_ng_1_test, (ao_num, ao_num,
|
||||
B_center(1) = List_comb_thr_b2_cent(1,i_1s,j,i)
|
||||
B_center(2) = List_comb_thr_b2_cent(2,i_1s,j,i)
|
||||
B_center(3) = List_comb_thr_b2_cent(3,i_1s,j,i)
|
||||
|
||||
! do i_fit = 1, ng_fit_jast
|
||||
|
||||
expo_fit = expo_good_j_mu_1gauss
|
||||
coef_fit = 1.d0
|
||||
coeftot = coef * coef_fit
|
||||
if(dabs(coeftot).lt.1.d-15)cycle
|
||||
double precision :: beta_ij_u, factor_ij_1s_u, center_ij_1s_u(3),coeftot
|
||||
call gaussian_product(beta,B_center,expo_fit,r,factor_ij_1s_u,beta_ij_u,center_ij_1s_u)
|
||||
if(factor_ij_1s_u*ao_overlap_abs_grid(j,i).lt.1.d-15)cycle
|
||||
int_fit = overlap_gauss_r12_ao_with1s(B_center, beta, r, expo_fit, i, j)
|
||||
|
||||
tmp += coef * coef_fit * int_fit
|
||||
! enddo
|
||||
enddo
|
||||
|
@ -102,11 +102,11 @@ END_PROVIDER
|
||||
List_all_comb_b2_coef(i) = (-1.d0)**dble(phase) * dexp(-List_all_comb_b2_coef(i))
|
||||
enddo
|
||||
|
||||
print *, ' coeff, expo & cent of list b2'
|
||||
do i = 1, List_all_comb_b2_size
|
||||
print*, i, List_all_comb_b2_coef(i), List_all_comb_b2_expo(i)
|
||||
print*, List_all_comb_b2_cent(1,i), List_all_comb_b2_cent(2,i), List_all_comb_b2_cent(3,i)
|
||||
enddo
|
||||
!print *, ' coeff, expo & cent of list b2'
|
||||
!do i = 1, List_all_comb_b2_size
|
||||
! print*, i, List_all_comb_b2_coef(i), List_all_comb_b2_expo(i)
|
||||
! print*, List_all_comb_b2_cent(1,i), List_all_comb_b2_cent(2,i), List_all_comb_b2_cent(3,i)
|
||||
!enddo
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
@ -225,11 +225,11 @@ END_PROVIDER
|
||||
List_all_comb_b3_coef(i) = (-1.d0)**dble(phase) * facto * dexp(-List_all_comb_b3_coef(i))
|
||||
enddo
|
||||
|
||||
print *, ' coeff, expo & cent of list b3'
|
||||
do i = 1, List_all_comb_b3_size
|
||||
print*, i, List_all_comb_b3_coef(i), List_all_comb_b3_expo(i)
|
||||
print*, List_all_comb_b3_cent(1,i), List_all_comb_b3_cent(2,i), List_all_comb_b3_cent(3,i)
|
||||
enddo
|
||||
!print *, ' coeff, expo & cent of list b3'
|
||||
!do i = 1, List_all_comb_b3_size
|
||||
! print*, i, List_all_comb_b3_coef(i), List_all_comb_b3_expo(i)
|
||||
! print*, List_all_comb_b3_cent(1,i), List_all_comb_b3_cent(2,i), List_all_comb_b3_cent(3,i)
|
||||
!enddo
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
|
Loading…
Reference in New Issue
Block a user