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\int dr2 phi_i(r2) phi_j(r2) u(r12) v_1b(r2)
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AbdAmmar
parent
bd8218a876
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727c70c0fa
@ -212,9 +212,7 @@ subroutine NAI_pol_x_mult_erf_ao(i_ao, j_ao, mu_in, C_center, ints)
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! Computes the following integral :
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!
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! $\int_{-\infty}^{infty} dr x * \chi_i(r) \chi_j(r) \frac{\erf(\mu | r - R_C | )}{ | r - R_C | }$.
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!
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! $\int_{-\infty}^{infty} dr y * \chi_i(r) \chi_j(r) \frac{\erf(\mu | r - R_C | )}{ | r - R_C | }$.
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!
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! $\int_{-\infty}^{infty} dr z * \chi_i(r) \chi_j(r) \frac{\erf(\mu | r - R_C | )}{ | r - R_C | }$.
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!
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END_DOC
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@ -279,9 +277,7 @@ subroutine NAI_pol_x_mult_erf_ao_v0(i_ao, j_ao, mu_in, C_center, LD_C, ints, LD_
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! Computes the following integral :
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!
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! $\int_{-\infty}^{infty} dr x * \chi_i(r) \chi_j(r) \frac{\erf(\mu | r - R_C | )}{ | r - R_C | }$.
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!
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! $\int_{-\infty}^{infty} dr y * \chi_i(r) \chi_j(r) \frac{\erf(\mu | r - R_C | )}{ | r - R_C | }$.
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!
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! $\int_{-\infty}^{infty} dr z * \chi_i(r) \chi_j(r) \frac{\erf(\mu | r - R_C | )}{ | r - R_C | }$.
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!
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END_DOC
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@ -1111,3 +1107,141 @@ end
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! ---
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subroutine NAI_pol_x2_mult_erf_ao_with1s(i_ao, j_ao, beta, B_center, mu_in, C_center, ints)
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BEGIN_DOC
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!
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! Computes the following integral :
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!
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! $\int_{-\infty}^{infty} dr x^2 * \chi_i(r) \chi_j(r) e^{-\beta (r - B_center)^2} \frac{\erf(\mu | r - R_C | )}{ | r - R_C | }$.
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! $\int_{-\infty}^{infty} dr y^2 * \chi_i(r) \chi_j(r) e^{-\beta (r - B_center)^2} \frac{\erf(\mu | r - R_C | )}{ | r - R_C | }$.
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! $\int_{-\infty}^{infty} dr z^2 * \chi_i(r) \chi_j(r) e^{-\beta (r - B_center)^2} \frac{\erf(\mu | r - R_C | )}{ | r - R_C | }$.
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!
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END_DOC
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include 'utils/constants.include.F'
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implicit none
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integer, intent(in) :: i_ao, j_ao
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double precision, intent(in) :: beta, B_center(3), mu_in, C_center(3)
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double precision, intent(out) :: ints(3)
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integer :: i, j, power_Ai(3), power_Aj(3), n_pt_in, m
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integer :: power_A1(3), power_A2(3)
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double precision :: Ai_center(3), Aj_center(3), alphai, alphaj, coef, coefi
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double precision :: integral0, integral1, integral2
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double precision, external :: NAI_pol_mult_erf_with1s
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ASSERT(beta .ge. 0.d0)
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if(beta .lt. 1d-10) then
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call NAI_pol_x2_mult_erf_ao(i_ao, j_ao, mu_in, C_center, ints)
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return
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endif
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ints = 0.d0
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power_Ai(1:3) = ao_power(i_ao,1:3)
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power_Aj(1:3) = ao_power(j_ao,1:3)
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Ai_center(1:3) = nucl_coord(ao_nucl(i_ao),1:3)
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Aj_center(1:3) = nucl_coord(ao_nucl(j_ao),1:3)
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n_pt_in = n_pt_max_integrals
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do i = 1, ao_prim_num(i_ao)
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alphai = ao_expo_ordered_transp (i,i_ao)
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coefi = ao_coef_normalized_ordered_transp(i,i_ao)
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do m = 1, 3
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power_A1 = power_Ai
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power_A1(m) += 1
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power_A2 = power_Ai
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power_A2(m) += 2
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do j = 1, ao_prim_num(j_ao)
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alphaj = ao_expo_ordered_transp (j,j_ao)
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coef = coefi * ao_coef_normalized_ordered_transp(j,j_ao)
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integral0 = NAI_pol_mult_erf_with1s(Ai_center, Aj_center, power_Ai, power_Aj, alphai, alphaj, beta, B_center, C_center, n_pt_in, mu_in)
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integral1 = NAI_pol_mult_erf_with1s(Ai_center, Aj_center, power_A1, power_Aj, alphai, alphaj, beta, B_center, C_center, n_pt_in, mu_in)
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integral2 = NAI_pol_mult_erf_with1s(Ai_center, Aj_center, power_A2, power_Aj, alphai, alphaj, beta, B_center, C_center, n_pt_in, mu_in)
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ints(m) += coef * (integral2 + Ai_center(m) * (2.d0*integral1 + Ai_center(m)*integral0))
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enddo
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enddo
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enddo
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end subroutine NAI_pol_x2_mult_erf_ao_with1s
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! ---
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subroutine NAI_pol_x2_mult_erf_ao(i_ao, j_ao, mu_in, C_center, ints)
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BEGIN_DOC
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!
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! Computes the following integral :
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!
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! $\int_{-\infty}^{infty} dr x^2 * \chi_i(r) \chi_j(r) \frac{\erf(\mu | r - R_C | )}{ | r - R_C | }$.
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! $\int_{-\infty}^{infty} dr y^2 * \chi_i(r) \chi_j(r) \frac{\erf(\mu | r - R_C | )}{ | r - R_C | }$.
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! $\int_{-\infty}^{infty} dr z^2 * \chi_i(r) \chi_j(r) \frac{\erf(\mu | r - R_C | )}{ | r - R_C | }$.
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!
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END_DOC
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include 'utils/constants.include.F'
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implicit none
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integer, intent(in) :: i_ao, j_ao
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double precision, intent(in) :: mu_in, C_center(3)
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double precision, intent(out) :: ints(3)
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integer :: i, j, num_A, num_B, power_A(3), power_B(3), n_pt_in, m
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integer :: power_A1(3), power_A2(3)
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double precision :: A_center(3), B_center(3), alpha, beta, coef
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double precision :: integral0, integral1, integral2
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double precision :: NAI_pol_mult_erf
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ints = 0.d0
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num_A = ao_nucl(i_ao)
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power_A(1:3) = ao_power(i_ao,1:3)
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A_center(1:3) = nucl_coord(num_A,1:3)
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num_B = ao_nucl(j_ao)
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power_B(1:3) = ao_power(j_ao,1:3)
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B_center(1:3) = nucl_coord(num_B,1:3)
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n_pt_in = n_pt_max_integrals
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do i = 1, ao_prim_num(i_ao)
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alpha = ao_expo_ordered_transp(i,i_ao)
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do m = 1, 3
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power_A1 = power_A
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power_A1(m) += 1
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power_A2 = power_A
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power_A2(m) += 2
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do j = 1, ao_prim_num(j_ao)
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beta = ao_expo_ordered_transp(j,j_ao)
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coef = ao_coef_normalized_ordered_transp(j,j_ao) * ao_coef_normalized_ordered_transp(i,i_ao)
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integral0 = NAI_pol_mult_erf(A_center, B_center, power_A , power_B, alpha, beta, C_center, n_pt_in, mu_in)
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integral1 = NAI_pol_mult_erf(A_center, B_center, power_A1, power_B, alpha, beta, C_center, n_pt_in, mu_in)
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integral2 = NAI_pol_mult_erf(A_center, B_center, power_A2, power_B, alpha, beta, C_center, n_pt_in, mu_in)
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ints(m) += coef * (integral2 + A_center(m) * (2.d0*integral1 + A_center(m)*integral0))
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enddo
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enddo
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enddo
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end subroutine NAI_pol_x2_mult_erf_ao
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! ---
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@ -195,7 +195,6 @@ END_PROVIDER
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! ---
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! TODO analytically
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BEGIN_PROVIDER [ double precision, v_ij_u_cst_mu_j1b, (ao_num, ao_num, n_points_final_grid)]
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BEGIN_DOC
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@ -217,6 +216,8 @@ BEGIN_PROVIDER [ double precision, v_ij_u_cst_mu_j1b, (ao_num, ao_num, n_points_
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call wall_time(wall0)
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provide mu_erf final_grid_points j1b_pen
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PROVIDE ng_fit_jast expo_gauss_j_mu_x coef_gauss_j_mu_x
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PROVIDE List_all_comb_b2_size List_all_comb_b2_coef List_all_comb_b2_expo List_all_comb_b2_cent
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v_ij_u_cst_mu_j1b = 0.d0
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@ -229,7 +230,6 @@ BEGIN_PROVIDER [ double precision, v_ij_u_cst_mu_j1b, (ao_num, ao_num, n_points_
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!$OMP List_all_comb_b2_coef, List_all_comb_b2_expo, &
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!$OMP List_all_comb_b2_cent, v_ij_u_cst_mu_j1b)
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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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@ -240,10 +240,13 @@ BEGIN_PROVIDER [ double precision, v_ij_u_cst_mu_j1b, (ao_num, ao_num, n_points_
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tmp = 0.d0
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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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! do i_fit = ng_fit_jast, ng_fit_jast
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! expo_fit = 5.0d0
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! coef_fit = 1.0d0
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! ---
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coef = List_all_comb_b2_coef (1)
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@ -253,7 +256,6 @@ BEGIN_PROVIDER [ double precision, v_ij_u_cst_mu_j1b, (ao_num, ao_num, n_points_
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B_center(3) = List_all_comb_b2_cent(3,1)
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int_fit = overlap_gauss_r12_ao_with1s(B_center, beta, r, expo_fit, i, j)
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! if(dabs(int_fit*coef) .lt. 1d-12) cycle
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tmp += coef * coef_fit * int_fit
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@ -298,3 +300,137 @@ END_PROVIDER
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! ---
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BEGIN_PROVIDER [ double precision, v_ij_u_cst_mu_j1b_an, (ao_num, ao_num, n_points_final_grid)]
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BEGIN_DOC
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!
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! int dr2 phi_i(r2) phi_j(r2) 1s_j1b(r2) u(mu, r12)
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!
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END_DOC
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include 'constants.include.F'
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implicit none
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integer :: i, j, ipoint, i_1s
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double precision :: r(3), r1_2
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double precision :: int_c1, int_e1, int_o
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double precision :: int_c2(3), int_e2(3)
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double precision :: int_c3(3), int_e3(3)
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double precision :: coef, beta, B_center(3)
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double precision :: tmp, ct
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double precision :: wall0, wall1
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double precision, external :: overlap_gauss_r12_ao_with1s
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double precision, external :: NAI_pol_mult_erf_ao_with1s
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print*, ' providing v_ij_u_cst_mu_j1b_an ...'
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call wall_time(wall0)
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provide mu_erf final_grid_points j1b_pen
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PROVIDE ng_fit_jast expo_gauss_j_mu_x coef_gauss_j_mu_x
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PROVIDE List_all_comb_b2_size List_all_comb_b2_coef List_all_comb_b2_expo List_all_comb_b2_cent
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ct = inv_sq_pi_2 / mu_erf
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v_ij_u_cst_mu_j1b_an = 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 r1_2, tmp, int_c1, int_e1, int_o, int_c2, &
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!$OMP int_e2, int_c3, int_e3) &
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!$OMP SHARED (n_points_final_grid, ao_num, List_all_comb_b2_size, &
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!$OMP final_grid_points, mu_erf, ct, &
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!$OMP expo_gauss_j_mu_x, coef_gauss_j_mu_x, &
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!$OMP List_all_comb_b2_coef, List_all_comb_b2_expo, &
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!$OMP List_all_comb_b2_cent, v_ij_u_cst_mu_j1b_an)
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!$OMP DO
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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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r1_2 = 0.5d0 * (r(1)*r(1) + r(2)*r(2) + r(3)*r(3))
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do i = 1, ao_num
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do j = i, ao_num
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! ---
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coef = List_all_comb_b2_coef (1)
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beta = List_all_comb_b2_expo (1)
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B_center(1) = List_all_comb_b2_cent(1,1)
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B_center(2) = List_all_comb_b2_cent(2,1)
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B_center(3) = List_all_comb_b2_cent(3,1)
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int_c1 = NAI_pol_mult_erf_ao_with1s(i, j, beta, B_center, 1.d+9, r)
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int_e1 = NAI_pol_mult_erf_ao_with1s(i, j, beta, B_center, mu_erf, r)
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call NAI_pol_x_mult_erf_ao_with1s(i, j, beta, B_center, 1.d+9, r, int_c2)
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call NAI_pol_x_mult_erf_ao_with1s(i, j, beta, B_center, mu_erf, r, int_e2)
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call NAI_pol_x2_mult_erf_ao_with1s(i, j, beta, B_center, 1.d+9, r, int_c3)
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call NAI_pol_x2_mult_erf_ao_with1s(i, j, beta, B_center, mu_erf, r, int_e3)
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int_o = overlap_gauss_r12_ao_with1s(B_center, beta, r, mu_erf*mu_erf, i, j)
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tmp = coef &
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* ( r1_2 * (int_c1 - int_e1) &
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- r(1) * (int_c2(1) - int_e2(1)) - r(2) * (int_c2(2) - int_e2(2)) - r(3) * (int_c2(3) - int_e2(3)) &
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+ 0.5d0 * (int_c3(1) + int_c3(2) + int_c3(3) - int_e3(1) - int_e3(2) - int_e3(3)) &
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- ct * int_o &
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)
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! ---
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do i_1s = 2, List_all_comb_b2_size
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coef = List_all_comb_b2_coef (i_1s)
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beta = List_all_comb_b2_expo (i_1s)
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B_center(1) = List_all_comb_b2_cent(1,i_1s)
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B_center(2) = List_all_comb_b2_cent(2,i_1s)
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B_center(3) = List_all_comb_b2_cent(3,i_1s)
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int_c1 = NAI_pol_mult_erf_ao_with1s(i, j, beta, B_center, 1.d+9, r)
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int_e1 = NAI_pol_mult_erf_ao_with1s(i, j, beta, B_center, mu_erf, r)
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call NAI_pol_x_mult_erf_ao_with1s(i, j, beta, B_center, 1.d+9, r, int_c2)
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call NAI_pol_x_mult_erf_ao_with1s(i, j, beta, B_center, mu_erf, r, int_e2)
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call NAI_pol_x2_mult_erf_ao_with1s(i, j, beta, B_center, 1.d+9, r, int_c3)
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call NAI_pol_x2_mult_erf_ao_with1s(i, j, beta, B_center, mu_erf, r, int_e3)
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int_o = overlap_gauss_r12_ao_with1s(B_center, beta, r, mu_erf*mu_erf, i, j)
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tmp = tmp + coef &
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* ( r1_2 * (int_c1 - int_e1) &
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- r(1) * (int_c2(1) - int_e2(1)) - r(2) * (int_c2(2) - int_e2(2)) - r(3) * (int_c2(3) - int_e2(3)) &
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+ 0.5d0 * (int_c3(1) + int_c3(2) + int_c3(3) - int_e3(1) - int_e3(2) - int_e3(3)) &
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- ct * int_o &
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)
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enddo
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! ---
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v_ij_u_cst_mu_j1b_an(j,i,ipoint) = tmp
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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 = 2, ao_num
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do j = 1, i-1
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v_ij_u_cst_mu_j1b_an(j,i,ipoint) = v_ij_u_cst_mu_j1b_an(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 v_ij_u_cst_mu_j1b_an', wall1 - wall0
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END_PROVIDER
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! ---
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@ -36,16 +36,25 @@ END_PROVIDER
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END_PROVIDER
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||||
BEGIN_PROVIDER [ double precision, expo_j_xmu, (n_fit_1_erf_x) ]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! F(x) = x * (1 - erf(x)) - 1/sqrt(pi) * exp(-x**2) is fitted with a gaussian and a Slater
|
||||
!
|
||||
! \approx - 1/sqrt(pi) * exp(-alpha * x ) exp(-beta * x**2)
|
||||
!
|
||||
! where alpha = expo_j_xmu(1) and beta = expo_j_xmu(2)
|
||||
END_DOC
|
||||
expo_j_xmu(1) = 1.7477d0
|
||||
expo_j_xmu(2) = 0.668662d0
|
||||
|
||||
BEGIN_DOC
|
||||
! F(x) = x * (1 - erf(x)) - 1/sqrt(pi) * exp(-x**2) is fitted with a gaussian and a Slater
|
||||
!
|
||||
! \approx - 1/sqrt(pi) * exp(-alpha * x ) exp(-beta * x**2)
|
||||
!
|
||||
! where alpha = expo_j_xmu(1) and beta = expo_j_xmu(2)
|
||||
END_DOC
|
||||
|
||||
implicit none
|
||||
|
||||
!expo_j_xmu(1) = 1.7477d0
|
||||
!expo_j_xmu(2) = 0.668662d0
|
||||
|
||||
!expo_j_xmu(1) = 1.74766377595541d0
|
||||
!expo_j_xmu(2) = 0.668719925486403d0
|
||||
|
||||
expo_j_xmu(1) = 1.74770446934522d0
|
||||
expo_j_xmu(2) = 0.668659706559979d0
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
|
||||
@ -70,14 +70,14 @@ BEGIN_PROVIDER [double precision, int2_grad1_u12_ao, (ao_num, ao_num, n_points_f
|
||||
|
||||
elseif((j1b_type .eq. 3) .or. (j1b_type .eq. 4)) then
|
||||
|
||||
PROVIDE v_1b_grad v_ij_erf_rk_cst_mu_j1b v_ij_u_cst_mu_j1b x_v_ij_erf_rk_cst_mu_j1b
|
||||
PROVIDE v_1b_grad v_ij_erf_rk_cst_mu_j1b v_ij_u_cst_mu_j1b_an x_v_ij_erf_rk_cst_mu_j1b
|
||||
|
||||
int2_grad1_u12_ao = 0.d0
|
||||
!$OMP PARALLEL &
|
||||
!$OMP DEFAULT (NONE) &
|
||||
!$OMP PRIVATE (ipoint, i, j, x, y, z, tmp0, tmp1, tmp2, tmp_x, tmp_y, tmp_z) &
|
||||
!$OMP SHARED ( ao_num, n_points_final_grid, final_grid_points, v_1b, v_1b_grad &
|
||||
!$OMP , v_ij_erf_rk_cst_mu_j1b, v_ij_u_cst_mu_j1b, x_v_ij_erf_rk_cst_mu_j1b, int2_grad1_u12_ao)
|
||||
!$OMP , v_ij_erf_rk_cst_mu_j1b, v_ij_u_cst_mu_j1b_an, x_v_ij_erf_rk_cst_mu_j1b, int2_grad1_u12_ao)
|
||||
!$OMP DO SCHEDULE (static)
|
||||
do ipoint = 1, n_points_final_grid
|
||||
x = final_grid_points(1,ipoint)
|
||||
@ -90,7 +90,7 @@ BEGIN_PROVIDER [double precision, int2_grad1_u12_ao, (ao_num, ao_num, n_points_f
|
||||
do j = 1, ao_num
|
||||
do i = 1, ao_num
|
||||
tmp1 = tmp0 * v_ij_erf_rk_cst_mu_j1b(i,j,ipoint)
|
||||
tmp2 = v_ij_u_cst_mu_j1b(i,j,ipoint)
|
||||
tmp2 = v_ij_u_cst_mu_j1b_an(i,j,ipoint)
|
||||
int2_grad1_u12_ao(i,j,ipoint,1) = tmp1 * x - tmp0 * x_v_ij_erf_rk_cst_mu_j1b(i,j,ipoint,1) - tmp2 * tmp_x
|
||||
int2_grad1_u12_ao(i,j,ipoint,2) = tmp1 * y - tmp0 * x_v_ij_erf_rk_cst_mu_j1b(i,j,ipoint,2) - tmp2 * tmp_y
|
||||
int2_grad1_u12_ao(i,j,ipoint,3) = tmp1 * z - tmp0 * x_v_ij_erf_rk_cst_mu_j1b(i,j,ipoint,3) - tmp2 * tmp_z
|
||||
@ -100,7 +100,7 @@ BEGIN_PROVIDER [double precision, int2_grad1_u12_ao, (ao_num, ao_num, n_points_f
|
||||
!$OMP END DO
|
||||
!$OMP END PARALLEL
|
||||
|
||||
FREE v_ij_erf_rk_cst_mu_j1b v_ij_u_cst_mu_j1b x_v_ij_erf_rk_cst_mu_j1b
|
||||
FREE v_ij_erf_rk_cst_mu_j1b v_ij_u_cst_mu_j1b_an x_v_ij_erf_rk_cst_mu_j1b
|
||||
|
||||
elseif(j1b_type .ge. 100) then
|
||||
|
||||
|
||||
@ -9,11 +9,11 @@ program print_tc_energy
|
||||
print *, 'Hello world'
|
||||
my_grid_becke = .True.
|
||||
|
||||
my_n_pt_r_grid = 30
|
||||
my_n_pt_a_grid = 50
|
||||
!my_n_pt_r_grid = 30
|
||||
!my_n_pt_a_grid = 50
|
||||
|
||||
!my_n_pt_r_grid = 100
|
||||
!my_n_pt_a_grid = 170
|
||||
my_n_pt_r_grid = 100
|
||||
my_n_pt_a_grid = 170
|
||||
|
||||
!my_n_pt_r_grid = 100
|
||||
!my_n_pt_a_grid = 266
|
||||
|
||||
@ -418,7 +418,7 @@ subroutine gaussian_product_x(a,xa,b,xb,k,p,xp)
|
||||
xab = xa-xb
|
||||
ab = ab*p_inv
|
||||
k = ab*xab*xab
|
||||
if (k > 40.d0) then
|
||||
if (k > 400.d0) then
|
||||
k=0.d0
|
||||
return
|
||||
endif
|
||||
|
||||
Loading…
Reference in New Issue
Block a user