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Merge pull request #313 from AbdAmmar/dev-stable
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Anthony Scemama 2024-01-23 13:41:58 +01:00 committed by GitHub
commit ec5b391731
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74 changed files with 6074 additions and 5250 deletions
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1
plugins/local/ao_many_one_e_ints/NEED
View File

@ -4,3 +4,4 @@ becke_numerical_grid
mo_one_e_ints
dft_utils_in_r
tc_keywords
hamiltonian

38
plugins/local/ao_many_one_e_ints/ao_erf_gauss.irp.f
View File

@ -98,7 +98,7 @@ double precision function phi_j_erf_mu_r_phi(i, j, mu_in, C_center)
enddo
enddo
end function phi_j_erf_mu_r_phi
end
! ---
@ -201,7 +201,7 @@ subroutine erf_mu_gauss_ij_ao(i, j, mu, C_center, delta, gauss_ints)
enddo
enddo
end subroutine erf_mu_gauss_ij_ao
end
! ---
@ -266,7 +266,7 @@ subroutine NAI_pol_x_mult_erf_ao(i_ao, j_ao, mu_in, C_center, ints)
enddo
enddo
end subroutine NAI_pol_x_mult_erf_ao
end
! ---
@ -340,7 +340,7 @@ subroutine NAI_pol_x_mult_erf_ao_v0(i_ao, j_ao, mu_in, C_center, LD_C, ints, LD_
deallocate(integral)
end subroutine NAI_pol_x_mult_erf_ao_v0
end
! ---
@ -420,7 +420,7 @@ subroutine NAI_pol_x_mult_erf_ao_v(i_ao, j_ao, mu_in, C_center, LD_C, ints, LD_i
deallocate(integral)
end subroutine NAI_pol_x_mult_erf_ao_v
end
! ---
@ -479,7 +479,7 @@ double precision function NAI_pol_x_mult_erf_ao_x(i_ao, j_ao, mu_in, C_center)
enddo
enddo
end function NAI_pol_x_mult_erf_ao_x
end
! ---
@ -538,7 +538,7 @@ double precision function NAI_pol_x_mult_erf_ao_y(i_ao, j_ao, mu_in, C_center)
enddo
enddo
end function NAI_pol_x_mult_erf_ao_y
end
! ---
@ -597,7 +597,7 @@ double precision function NAI_pol_x_mult_erf_ao_z(i_ao, j_ao, mu_in, C_center)
enddo
enddo
end function NAI_pol_x_mult_erf_ao_z
end
! ---
@ -667,7 +667,7 @@ double precision function NAI_pol_x_mult_erf_ao_with1s_x(i_ao, j_ao, beta, B_cen
enddo
enddo
end function NAI_pol_x_mult_erf_ao_with1s_x
end
! ---
@ -737,7 +737,7 @@ double precision function NAI_pol_x_mult_erf_ao_with1s_y(i_ao, j_ao, beta, B_cen
enddo
enddo
end function NAI_pol_x_mult_erf_ao_with1s_y
end
! ---
@ -807,7 +807,7 @@ double precision function NAI_pol_x_mult_erf_ao_with1s_z(i_ao, j_ao, beta, B_cen
enddo
enddo
end function NAI_pol_x_mult_erf_ao_with1s_z
end
! ---
@ -880,7 +880,7 @@ subroutine NAI_pol_x_mult_erf_ao_with1s(i_ao, j_ao, beta, B_center, mu_in, C_cen
enddo
enddo
end subroutine NAI_pol_x_mult_erf_ao_with1s
end
! ---
@ -967,7 +967,7 @@ subroutine NAI_pol_x_mult_erf_ao_with1s_v0(i_ao, j_ao, beta, B_center, LD_B, mu_
deallocate(integral)
end subroutine NAI_pol_x_mult_erf_ao_with1s_v0
end
! ---
@ -1057,7 +1057,7 @@ subroutine NAI_pol_x_mult_erf_ao_with1s_v(i_ao, j_ao, beta, B_center, LD_B, mu_i
deallocate(integral)
end subroutine NAI_pol_x_mult_erf_ao_with1s_v
end
! ---
@ -1175,7 +1175,7 @@ subroutine NAI_pol_x2_mult_erf_ao_with1s(i_ao, j_ao, beta, B_center, mu_in, C_ce
enddo
enddo
end subroutine NAI_pol_x2_mult_erf_ao_with1s
end
! ---
@ -1241,7 +1241,7 @@ subroutine NAI_pol_x2_mult_erf_ao(i_ao, j_ao, mu_in, C_center, ints)
enddo
enddo
end subroutine NAI_pol_x2_mult_erf_ao
end
! ---
@ -1320,7 +1320,7 @@ subroutine NAI_pol_012_mult_erf_ao_with1s(i_ao, j_ao, beta, B_center, mu_in, C_c
enddo
enddo
end subroutine NAI_pol_012_mult_erf_ao_with1s
end
! ---
@ -1328,7 +1328,7 @@ subroutine NAI_pol_012_mult_erf_ao(i_ao, j_ao, mu_in, C_center, ints)
BEGIN_DOC
!
! Computes the following integral :
! Computes the following integrals :
!
! int(1) = $\int_{-\infty}^{infty} dr x^0 * \chi_i(r) \chi_j(r) \frac{\erf(\mu | r - R_C | )}{ | r - R_C | }$.
!
@ -1395,7 +1395,7 @@ subroutine NAI_pol_012_mult_erf_ao(i_ao, j_ao, mu_in, C_center, ints)
enddo
enddo
end subroutine NAI_pol_012_mult_erf_ao
end
! ---

89
plugins/local/ao_many_one_e_ints/ao_gaus_gauss.irp.f
View File

@ -152,7 +152,7 @@ double precision function overlap_gauss_r12_ao(D_center, delta, i, j)
enddo
enddo
end function overlap_gauss_r12_ao
end
! --
@ -199,7 +199,7 @@ double precision function overlap_abs_gauss_r12_ao(D_center, delta, i, j)
enddo
enddo
end function overlap_gauss_r12_ao
end
! --
@ -257,7 +257,7 @@ subroutine overlap_gauss_r12_ao_v(D_center, LD_D, delta, i, j, resv, LD_resv, n_
deallocate(analytical_j)
end subroutine overlap_gauss_r12_ao_v
end
! ---
@ -327,7 +327,7 @@ double precision function overlap_gauss_r12_ao_with1s(B_center, beta, D_center,
enddo
enddo
end function overlap_gauss_r12_ao_with1s
end
! ---
@ -420,7 +420,86 @@ subroutine overlap_gauss_r12_ao_with1s_v(B_center, beta, D_center, LD_D, delta,
deallocate(fact_g, G_center, analytical_j)
end subroutine overlap_gauss_r12_ao_with1s_v
end
! ---
subroutine overlap_gauss_r12_ao_012(D_center, delta, i, j, ints)
BEGIN_DOC
!
! Computes the following integrals :
!
! ints(1) = $\int_{-\infty}^{infty} dr x^0 * \chi_i(r) \chi_j(r) e^{-\delta (r - D_center)^2}
!
! ints(2) = $\int_{-\infty}^{infty} dr x^1 * \chi_i(r) \chi_j(r) e^{-\delta (r - D_center)^2}
! ints(3) = $\int_{-\infty}^{infty} dr y^1 * \chi_i(r) \chi_j(r) e^{-\delta (r - D_center)^2}
! ints(4) = $\int_{-\infty}^{infty} dr z^1 * \chi_i(r) \chi_j(r) e^{-\delta (r - D_center)^2}
!
! ints(5) = $\int_{-\infty}^{infty} dr x^2 * \chi_i(r) \chi_j(r) e^{-\delta (r - D_center)^2}
! ints(6) = $\int_{-\infty}^{infty} dr y^2 * \chi_i(r) \chi_j(r) e^{-\delta (r - D_center)^2}
! ints(7) = $\int_{-\infty}^{infty} dr z^2 * \chi_i(r) \chi_j(r) e^{-\delta (r - D_center)^2}
!
END_DOC
include 'utils/constants.include.F'
implicit none
integer, intent(in) :: i, j
double precision, intent(in) :: delta, D_center(3)
double precision, intent(out) :: ints(7)
integer :: k, l, m
integer :: power_A(3), power_B(3), power_A1(3), power_A2(3)
double precision :: A_center(3), B_center(3), alpha, beta, coef1, coef
double precision :: integral0, integral1, integral2
double precision, external :: overlap_gauss_r12
ints = 0.d0
if(ao_overlap_abs(j,i).lt.1.d-12) then
return
endif
power_A(1:3) = ao_power(i,1:3)
power_B(1:3) = ao_power(j,1:3)
A_center(1:3) = nucl_coord(ao_nucl(i),1:3)
B_center(1:3) = nucl_coord(ao_nucl(j),1:3)
do l = 1, ao_prim_num(i)
alpha = ao_expo_ordered_transp (l,i)
coef1 = ao_coef_normalized_ordered_transp(l,i)
do k = 1, ao_prim_num(j)
beta = ao_expo_ordered_transp(k,j)
coef = coef1 * ao_coef_normalized_ordered_transp(k,j)
if(dabs(coef) .lt. 1d-12) cycle
integral0 = overlap_gauss_r12(D_center, delta, A_center, B_center, power_A, power_B, alpha, beta)
ints(1) += coef * integral0
do m = 1, 3
power_A1 = power_A
power_A1(m) += 1
integral1 = overlap_gauss_r12(D_center, delta, A_center, B_center, power_A1, power_B, alpha, beta)
ints(1+m) += coef * (integral1 + A_center(m)*integral0)
power_A2 = power_A
power_A2(m) += 2
integral2 = overlap_gauss_r12(D_center, delta, A_center, B_center, power_A2, power_B, alpha, beta)
ints(4+m) += coef * (integral2 + A_center(m) * (2.d0*integral1 + A_center(m)*integral0))
enddo
enddo ! k
enddo ! l
return
end
! ---

198
plugins/local/ao_many_one_e_ints/grad2_jmu_manu.irp.f
View File

@ -1,11 +1,11 @@
! ---
BEGIN_PROVIDER [ double precision, int2_grad1u2_grad2u2_j1b2_test, (ao_num, ao_num, n_points_final_grid)]
BEGIN_PROVIDER [double precision, int2_grad1u2_grad2u2_env2_test, (ao_num, ao_num, n_points_final_grid)]
BEGIN_DOC
!
! -\frac{1}{4} x int dr2 phi_i(r2) phi_j(r2) 1s_j1b(r2)^2 [1 - erf(mu r12)]^2
! -\frac{1}{4} x int dr2 phi_i(r2) phi_j(r2) 1s_env(r2)^2 [1 - erf(mu r12)]^2
!
END_DOC
@ -15,30 +15,30 @@ BEGIN_PROVIDER [ double precision, int2_grad1u2_grad2u2_j1b2_test, (ao_num, ao_n
double precision :: coef, beta, B_center(3)
double precision :: tmp
double precision :: wall0, wall1
double precision :: int_gauss, dsqpi_3_2, int_j1b
double precision :: int_gauss, dsqpi_3_2, int_env
double precision :: factor_ij_1s, beta_ij, center_ij_1s(3), sq_pi_3_2
double precision, allocatable :: int_fit_v(:)
double precision, external :: overlap_gauss_r12_ao
double precision, external :: overlap_gauss_r12_ao_with1s
print*, ' providing int2_grad1u2_grad2u2_j1b2_test ...'
print*, ' providing int2_grad1u2_grad2u2_env2_test ...'
sq_pi_3_2 = (dacos(-1.d0))**(1.5d0)
provide mu_erf final_grid_points_transp j1b_pen List_comb_thr_b3_coef
provide mu_erf final_grid_points_transp List_comb_thr_b3_coef
call wall_time(wall0)
int2_grad1u2_grad2u2_j1b2_test(:,:,:) = 0.d0
int2_grad1u2_grad2u2_env2_test(:,:,:) = 0.d0
!$OMP PARALLEL DEFAULT (NONE) &
!$OMP PRIVATE (ipoint, i, j, i_1s, i_fit, r, coef, beta, B_center, &
!$OMP coef_fit, expo_fit, int_fit_v, tmp,int_gauss,int_j1b,factor_ij_1s,beta_ij,center_ij_1s) &
!$OMP SHARED (n_points_final_grid, ao_num, final_grid_points,List_comb_thr_b3_size, &
!$OMP final_grid_points_transp, ng_fit_jast, &
!$OMP expo_gauss_1_erf_x_2, coef_gauss_1_erf_x_2, &
!$OMP List_comb_thr_b3_coef, List_comb_thr_b3_expo, &
!$OMP List_comb_thr_b3_cent, int2_grad1u2_grad2u2_j1b2_test, ao_abs_comb_b3_j1b, &
!$OMP ao_overlap_abs,sq_pi_3_2,thrsh_cycle_tc)
!$OMP PARALLEL DEFAULT (NONE) &
!$OMP PRIVATE (ipoint, i, j, i_1s, i_fit, r, coef, beta, B_center, &
!$OMP coef_fit, expo_fit, int_fit_v, tmp,int_gauss,int_env,factor_ij_1s,beta_ij,center_ij_1s) &
!$OMP SHARED (n_points_final_grid, ao_num, final_grid_points,List_comb_thr_b3_size, &
!$OMP final_grid_points_transp, ng_fit_jast, &
!$OMP expo_gauss_1_erf_x_2, coef_gauss_1_erf_x_2, &
!$OMP List_comb_thr_b3_coef, List_comb_thr_b3_expo, &
!$OMP List_comb_thr_b3_cent, int2_grad1u2_grad2u2_env2_test, ao_abs_comb_b3_env, &
!$OMP ao_overlap_abs,sq_pi_3_2,thrsh_cycle_tc)
!$OMP DO SCHEDULE(dynamic)
do ipoint = 1, n_points_final_grid
r(1) = final_grid_points(1,ipoint)
@ -54,13 +54,13 @@ BEGIN_PROVIDER [ double precision, int2_grad1u2_grad2u2_j1b2_test, (ao_num, ao_n
! i_1s = 1
! --- --- ---
int_j1b = ao_abs_comb_b3_j1b(1,j,i)
int_env = ao_abs_comb_b3_env(1,j,i)
do i_fit = 1, ng_fit_jast
expo_fit = expo_gauss_1_erf_x_2(i_fit)
coef_fit = -0.25d0 * coef_gauss_1_erf_x_2(i_fit)
! if(dabs(coef_fit*int_j1b*sq_pi_3_2*(expo_fit)**(-1.5d0)).lt.thrsh_cycle_tc)cycle
! if(dabs(coef_fit*int_env*sq_pi_3_2*(expo_fit)**(-1.5d0)).lt.thrsh_cycle_tc)cycle
int_gauss = overlap_gauss_r12_ao(r, expo_fit, i, j)
int2_grad1u2_grad2u2_j1b2_test(j,i,ipoint) += coef_fit * int_gauss
int2_grad1u2_grad2u2_env2_test(j,i,ipoint) += coef_fit * int_gauss
enddo
! --- --- ---
@ -71,7 +71,7 @@ BEGIN_PROVIDER [ double precision, int2_grad1u2_grad2u2_j1b2_test, (ao_num, ao_n
coef = List_comb_thr_b3_coef (i_1s,j,i)
beta = List_comb_thr_b3_expo (i_1s,j,i)
int_j1b = ao_abs_comb_b3_j1b(i_1s,j,i)
int_env = ao_abs_comb_b3_env(i_1s,j,i)
B_center(1) = List_comb_thr_b3_cent(1,i_1s,j,i)
B_center(2) = List_comb_thr_b3_cent(2,i_1s,j,i)
B_center(3) = List_comb_thr_b3_cent(3,i_1s,j,i)
@ -81,11 +81,11 @@ BEGIN_PROVIDER [ double precision, int2_grad1u2_grad2u2_j1b2_test, (ao_num, ao_n
!DIR$ FORCEINLINE
call gaussian_product(expo_fit,r,beta,B_center,factor_ij_1s,beta_ij,center_ij_1s)
coef_fit = -0.25d0 * coef_gauss_1_erf_x_2(i_fit) * coef
! if(dabs(coef_fit*factor_ij_1s*int_j1b*sq_pi_3_2*(beta_ij)**(-1.5d0)).lt.thrsh_cycle_tc)cycle
! if(dabs(coef_fit*factor_ij_1s*int_env*sq_pi_3_2*(beta_ij)**(-1.5d0)).lt.thrsh_cycle_tc)cycle
! call overlap_gauss_r12_ao_with1s_v(B_center, beta, final_grid_points_transp, &
! expo_fit, i, j, int_fit_v, n_points_final_grid)
int_gauss = overlap_gauss_r12_ao_with1s(B_center, beta, r, expo_fit, i, j)
int2_grad1u2_grad2u2_j1b2_test(j,i,ipoint) += coef_fit * int_gauss
int2_grad1u2_grad2u2_env2_test(j,i,ipoint) += coef_fit * int_gauss
enddo
enddo
@ -98,26 +98,26 @@ BEGIN_PROVIDER [ double precision, int2_grad1u2_grad2u2_j1b2_test, (ao_num, ao_n
do ipoint = 1, n_points_final_grid
do i = 1, ao_num
do j = 1, i-1
int2_grad1u2_grad2u2_j1b2_test(j,i,ipoint) = int2_grad1u2_grad2u2_j1b2_test(i,j,ipoint)
int2_grad1u2_grad2u2_env2_test(j,i,ipoint) = int2_grad1u2_grad2u2_env2_test(i,j,ipoint)
enddo
enddo
enddo
call wall_time(wall1)
print*, ' wall time for int2_grad1u2_grad2u2_j1b2_test', wall1 - wall0
print*, ' wall time for int2_grad1u2_grad2u2_env2_test (min) = ', (wall1 - wall0) / 60.d0
END_PROVIDER
! ---
BEGIN_PROVIDER [ double precision, int2_grad1u2_grad2u2_j1b2_test_v, (ao_num, ao_num, n_points_final_grid)]
!
! BEGIN_DOC
! !
! ! -\frac{1}{4} x int dr2 phi_i(r2) phi_j(r2) 1s_j1b(r2)^2 [1 - erf(mu r12)]^2
! !
! END_DOC
!
BEGIN_PROVIDER [double precision, int2_grad1u2_grad2u2_env2_test_v, (ao_num, ao_num, n_points_final_grid)]
BEGIN_DOC
!
! -\frac{1}{4} x int dr2 phi_i(r2) phi_j(r2) 1s_env(r2)^2 [1 - erf(mu r12)]^2
!
END_DOC
implicit none
integer :: i, j, ipoint, i_1s, i_fit
double precision :: r(3), expo_fit, coef_fit
@ -128,24 +128,24 @@ BEGIN_PROVIDER [ double precision, int2_grad1u2_grad2u2_j1b2_test_v, (ao_num, ao
double precision, allocatable :: int_fit_v(:),big_array(:,:,:)
double precision, external :: overlap_gauss_r12_ao_with1s
print*, ' providing int2_grad1u2_grad2u2_j1b2_test_v ...'
print*, ' providing int2_grad1u2_grad2u2_env2_test_v ...'
provide mu_erf final_grid_points_transp j1b_pen
provide mu_erf final_grid_points_transp
call wall_time(wall0)
double precision :: int_j1b
double precision :: int_env
big_array(:,:,:) = 0.d0
allocate(big_array(n_points_final_grid,ao_num, ao_num))
!$OMP PARALLEL DEFAULT (NONE) &
!$OMP PRIVATE (ipoint, i, j, i_1s, i_fit, r, coef, beta, B_center,&
!$OMP coef_fit, expo_fit, int_fit_v, tmp,int_j1b) &
!$OMP SHARED (n_points_final_grid, ao_num, List_comb_thr_b3_size,&
!$OMP final_grid_points_transp, ng_fit_jast, &
!$OMP expo_gauss_1_erf_x_2, coef_gauss_1_erf_x_2, &
!$OMP List_comb_thr_b3_coef, List_comb_thr_b3_expo, &
!$OMP List_comb_thr_b3_cent, big_array,&
!$OMP ao_abs_comb_b3_j1b,ao_overlap_abs,thrsh_cycle_tc)
!
!$OMP PRIVATE (ipoint, i, j, i_1s, i_fit, r, coef, beta, B_center,&
!$OMP coef_fit, expo_fit, int_fit_v, tmp,int_env) &
!$OMP SHARED (n_points_final_grid, ao_num, List_comb_thr_b3_size,&
!$OMP final_grid_points_transp, ng_fit_jast, &
!$OMP expo_gauss_1_erf_x_2, coef_gauss_1_erf_x_2, &
!$OMP List_comb_thr_b3_coef, List_comb_thr_b3_expo, &
!$OMP List_comb_thr_b3_cent, big_array,&
!$OMP ao_abs_comb_b3_env,ao_overlap_abs,thrsh_cycle_tc)
!
allocate(int_fit_v(n_points_final_grid))
!$OMP DO SCHEDULE(dynamic)
do i = 1, ao_num
@ -159,7 +159,7 @@ BEGIN_PROVIDER [ double precision, int2_grad1u2_grad2u2_j1b2_test_v, (ao_num, ao
coef = List_comb_thr_b3_coef (i_1s,j,i)
beta = List_comb_thr_b3_expo (i_1s,j,i)
int_j1b = ao_abs_comb_b3_j1b(i_1s,j,i)
int_env = ao_abs_comb_b3_env(i_1s,j,i)
B_center(1) = List_comb_thr_b3_cent(1,i_1s,j,i)
B_center(2) = List_comb_thr_b3_cent(2,i_1s,j,i)
B_center(3) = List_comb_thr_b3_cent(3,i_1s,j,i)
@ -187,7 +187,7 @@ BEGIN_PROVIDER [ double precision, int2_grad1u2_grad2u2_j1b2_test_v, (ao_num, ao
do i = 1, ao_num
do j = i, ao_num
do ipoint = 1, n_points_final_grid
int2_grad1u2_grad2u2_j1b2_test_v(j,i,ipoint) = big_array(ipoint,j,i)
int2_grad1u2_grad2u2_env2_test_v(j,i,ipoint) = big_array(ipoint,j,i)
enddo
enddo
enddo
@ -195,23 +195,23 @@ BEGIN_PROVIDER [ double precision, int2_grad1u2_grad2u2_j1b2_test_v, (ao_num, ao
do ipoint = 1, n_points_final_grid
do i = 2, ao_num
do j = 1, i-1
int2_grad1u2_grad2u2_j1b2_test_v(j,i,ipoint) = big_array(ipoint,i,j)
int2_grad1u2_grad2u2_env2_test_v(j,i,ipoint) = big_array(ipoint,i,j)
enddo
enddo
enddo
call wall_time(wall1)
print*, ' wall time for int2_grad1u2_grad2u2_j1b2_test_v', wall1 - wall0
print*, ' wall time for int2_grad1u2_grad2u2_env2_test_v (min) = ', (wall1 - wall0) / 60.d0
END_PROVIDER
! ---
BEGIN_PROVIDER [ double precision, int2_u2_j1b2_test, (ao_num, ao_num, n_points_final_grid)]
BEGIN_PROVIDER [double precision, int2_u2_env2_test, (ao_num, ao_num, n_points_final_grid)]
BEGIN_DOC
!
! int dr2 phi_i(r2) phi_j(r2) 1s_j1b(r2)^2 [u_12^mu]^2
! int dr2 phi_i(r2) phi_j(r2) 1s_env(r2)^2 [u_12^mu]^2
!
END_DOC
@ -219,29 +219,29 @@ BEGIN_PROVIDER [ double precision, int2_u2_j1b2_test, (ao_num, ao_num, n_points_
integer :: i, j, ipoint, i_1s, i_fit
double precision :: r(3), int_fit, expo_fit, coef_fit
double precision :: coef, beta, B_center(3), tmp
double precision :: wall0, wall1,int_j1b
double precision :: wall0, wall1,int_env
double precision, external :: overlap_gauss_r12_ao
double precision, external :: overlap_gauss_r12_ao_with1s
double precision :: factor_ij_1s,beta_ij,center_ij_1s(3),sq_pi_3_2
print*, ' providing int2_u2_j1b2_test ...'
print*, ' providing int2_u2_env2_test ...'
sq_pi_3_2 = (dacos(-1.d0))**(1.5d0)
provide mu_erf final_grid_points j1b_pen
provide mu_erf final_grid_points
call wall_time(wall0)
int2_u2_j1b2_test = 0.d0
int2_u2_env2_test = 0.d0
!$OMP PARALLEL DEFAULT (NONE) &
!$OMP PRIVATE (ipoint, i, j, i_1s, i_fit, r, coef, beta, B_center, &
!$OMP coef_fit, expo_fit, int_fit, tmp, int_j1b,factor_ij_1s,beta_ij,center_ij_1s) &
!$OMP coef_fit, expo_fit, int_fit, tmp, int_env,factor_ij_1s,beta_ij,center_ij_1s) &
!$OMP SHARED (n_points_final_grid, ao_num, List_comb_thr_b3_size, &
!$OMP final_grid_points, ng_fit_jast, &
!$OMP expo_gauss_j_mu_x_2, coef_gauss_j_mu_x_2, &
!$OMP List_comb_thr_b3_coef, List_comb_thr_b3_expo,sq_pi_3_2, &
!$OMP List_comb_thr_b3_cent, int2_u2_j1b2_test,ao_abs_comb_b3_j1b,thrsh_cycle_tc)
!$OMP List_comb_thr_b3_cent, int2_u2_env2_test,ao_abs_comb_b3_env,thrsh_cycle_tc)
!$OMP DO
do ipoint = 1, n_points_final_grid
r(1) = final_grid_points(1,ipoint)
@ -257,12 +257,12 @@ BEGIN_PROVIDER [ double precision, int2_u2_j1b2_test, (ao_num, ao_num, n_points_
! i_1s = 1
! --- --- ---
int_j1b = ao_abs_comb_b3_j1b(1,j,i)
if(dabs(int_j1b).lt.thrsh_cycle_tc) cycle
int_env = ao_abs_comb_b3_env(1,j,i)
if(dabs(int_env).lt.thrsh_cycle_tc) cycle
do i_fit = 1, ng_fit_jast
expo_fit = expo_gauss_j_mu_x_2(i_fit)
coef_fit = coef_gauss_j_mu_x_2(i_fit)
! if(dabs(coef_fit*int_j1b*sq_pi_3_2*(expo_fit)**(-1.5d0)).lt.thrsh_cycle_tc)cycle
! if(dabs(coef_fit*int_env*sq_pi_3_2*(expo_fit)**(-1.5d0)).lt.thrsh_cycle_tc)cycle
int_fit = overlap_gauss_r12_ao(r, expo_fit, i, j)
tmp += coef_fit * int_fit
enddo
@ -275,8 +275,8 @@ BEGIN_PROVIDER [ double precision, int2_u2_j1b2_test, (ao_num, ao_num, n_points_
coef = List_comb_thr_b3_coef (i_1s,j,i)
beta = List_comb_thr_b3_expo (i_1s,j,i)
int_j1b = ao_abs_comb_b3_j1b(i_1s,j,i)
! if(dabs(coef)*dabs(int_j1b).lt.thrsh_cycle_tc)cycle
int_env = ao_abs_comb_b3_env(i_1s,j,i)
! if(dabs(coef)*dabs(int_env).lt.thrsh_cycle_tc)cycle
B_center(1) = List_comb_thr_b3_cent(1,i_1s,j,i)
B_center(2) = List_comb_thr_b3_cent(2,i_1s,j,i)
B_center(3) = List_comb_thr_b3_cent(3,i_1s,j,i)
@ -286,13 +286,13 @@ BEGIN_PROVIDER [ double precision, int2_u2_j1b2_test, (ao_num, ao_num, n_points_
coef_fit = coef_gauss_j_mu_x_2(i_fit)
!DIR$ FORCEINLINE
call gaussian_product(expo_fit,r,beta,B_center,factor_ij_1s,beta_ij,center_ij_1s)
! if(dabs(coef_fit*coef*factor_ij_1s*int_j1b*sq_pi_3_2*(beta_ij)**(-1.5d0)).lt.thrsh_cycle_tc)cycle
! if(dabs(coef_fit*coef*factor_ij_1s*int_env*sq_pi_3_2*(beta_ij)**(-1.5d0)).lt.thrsh_cycle_tc)cycle
int_fit = overlap_gauss_r12_ao_with1s(B_center, beta, r, expo_fit, i, j)
tmp += coef * coef_fit * int_fit
enddo
enddo
int2_u2_j1b2_test(j,i,ipoint) = tmp
int2_u2_env2_test(j,i,ipoint) = tmp
enddo
enddo
enddo
@ -302,23 +302,23 @@ BEGIN_PROVIDER [ double precision, int2_u2_j1b2_test, (ao_num, ao_num, n_points_
do ipoint = 1, n_points_final_grid
do i = 2, ao_num
do j = 1, i-1
int2_u2_j1b2_test(j,i,ipoint) = int2_u2_j1b2_test(i,j,ipoint)
int2_u2_env2_test(j,i,ipoint) = int2_u2_env2_test(i,j,ipoint)
enddo
enddo
enddo
call wall_time(wall1)
print*, ' wall time for int2_u2_j1b2_test', wall1 - wall0
print*, ' wall time for int2_u2_env2_test (min) = ', (wall1 - wall0) / 60.d0
END_PROVIDER
! ---
BEGIN_PROVIDER [ double precision, int2_u_grad1u_x_j1b2_test, (ao_num, ao_num, n_points_final_grid, 3)]
BEGIN_PROVIDER [double precision, int2_u_grad1u_x_env2_test, (ao_num,ao_num,n_points_final_grid,3)]
BEGIN_DOC
!
! int dr2 phi_i(r2) phi_j(r2) 1s_j1b(r2)^2 u_12^mu [\grad_1 u_12^mu] r2
! int dr2 phi_i(r2) phi_j(r2) 1s_env(r2)^2 u_12^mu [\grad_1 u_12^mu] r2
!
END_DOC
@ -327,27 +327,27 @@ BEGIN_PROVIDER [ double precision, int2_u_grad1u_x_j1b2_test, (ao_num, ao_num, n
double precision :: r(3), int_fit(3), expo_fit, coef_fit
double precision :: coef, beta, B_center(3), dist
double precision :: alpha_1s, alpha_1s_inv, centr_1s(3), expo_coef_1s, coef_tmp
double precision :: tmp_x, tmp_y, tmp_z, int_j1b
double precision :: tmp_x, tmp_y, tmp_z, int_env
double precision :: wall0, wall1, sq_pi_3_2,sq_alpha
print*, ' providing int2_u_grad1u_x_j1b2_test ...'
print*, ' providing int2_u_grad1u_x_env2_test ...'
sq_pi_3_2 = dacos(-1.D0)**(1.d0)
provide mu_erf final_grid_points j1b_pen
provide mu_erf final_grid_points
call wall_time(wall0)
int2_u_grad1u_x_j1b2_test = 0.d0
int2_u_grad1u_x_env2_test = 0.d0
!$OMP PARALLEL DEFAULT (NONE) &
!$OMP PRIVATE (ipoint, i, j, i_1s, i_fit, r, coef, beta, B_center, &
!$OMP coef_fit, expo_fit, int_fit, alpha_1s, dist, &
!$OMP alpha_1s_inv, centr_1s, expo_coef_1s, coef_tmp, &
!$OMP tmp_x, tmp_y, tmp_z,int_j1b,sq_alpha) &
!$OMP tmp_x, tmp_y, tmp_z,int_env,sq_alpha) &
!$OMP SHARED (n_points_final_grid, ao_num, List_comb_thr_b3_size, &
!$OMP final_grid_points, ng_fit_jast, &
!$OMP expo_gauss_j_mu_1_erf, coef_gauss_j_mu_1_erf, &
!$OMP List_comb_thr_b3_coef, List_comb_thr_b3_expo, &
!$OMP List_comb_thr_b3_cent, int2_u_grad1u_x_j1b2_test,ao_abs_comb_b3_j1b,sq_pi_3_2,thrsh_cycle_tc)
!$OMP List_comb_thr_b3_cent, int2_u_grad1u_x_env2_test,ao_abs_comb_b3_env,sq_pi_3_2,thrsh_cycle_tc)
!$OMP DO
do ipoint = 1, n_points_final_grid
@ -365,8 +365,8 @@ BEGIN_PROVIDER [ double precision, int2_u_grad1u_x_j1b2_test, (ao_num, ao_num, n
coef = List_comb_thr_b3_coef (i_1s,j,i)
beta = List_comb_thr_b3_expo (i_1s,j,i)
int_j1b = ao_abs_comb_b3_j1b(i_1s,j,i)
if(dabs(coef)*dabs(int_j1b).lt.thrsh_cycle_tc)cycle
int_env = ao_abs_comb_b3_env(i_1s,j,i)
if(dabs(coef)*dabs(int_env).lt.thrsh_cycle_tc)cycle
B_center(1) = List_comb_thr_b3_cent(1,i_1s,j,i)
B_center(2) = List_comb_thr_b3_cent(2,i_1s,j,i)
B_center(3) = List_comb_thr_b3_cent(3,i_1s,j,i)
@ -389,7 +389,7 @@ BEGIN_PROVIDER [ double precision, int2_u_grad1u_x_j1b2_test, (ao_num, ao_num, n
expo_coef_1s = beta * expo_fit * alpha_1s_inv * dist
coef_tmp = coef * coef_fit * dexp(-expo_coef_1s)
sq_alpha = alpha_1s_inv * dsqrt(alpha_1s_inv)
! if(dabs(coef_tmp*int_j1b*sq_pi_3_2*sq_alpha) .lt. thrsh_cycle_tc) cycle
! if(dabs(coef_tmp*int_env*sq_pi_3_2*sq_alpha) .lt. thrsh_cycle_tc) cycle
call NAI_pol_x_mult_erf_ao_with1s(i, j, alpha_1s, centr_1s, 1.d+9, r, int_fit)
@ -402,9 +402,9 @@ BEGIN_PROVIDER [ double precision, int2_u_grad1u_x_j1b2_test, (ao_num, ao_num, n
enddo
int2_u_grad1u_x_j1b2_test(j,i,ipoint,1) = tmp_x
int2_u_grad1u_x_j1b2_test(j,i,ipoint,2) = tmp_y
int2_u_grad1u_x_j1b2_test(j,i,ipoint,3) = tmp_z
int2_u_grad1u_x_env2_test(j,i,ipoint,1) = tmp_x
int2_u_grad1u_x_env2_test(j,i,ipoint,2) = tmp_y
int2_u_grad1u_x_env2_test(j,i,ipoint,3) = tmp_z
enddo
enddo
enddo
@ -414,24 +414,25 @@ BEGIN_PROVIDER [ double precision, int2_u_grad1u_x_j1b2_test, (ao_num, ao_num, n
do ipoint = 1, n_points_final_grid
do i = 2, ao_num
do j = 1, i-1
int2_u_grad1u_x_j1b2_test(j,i,ipoint,1) = int2_u_grad1u_x_j1b2_test(i,j,ipoint,1)
int2_u_grad1u_x_j1b2_test(j,i,ipoint,2) = int2_u_grad1u_x_j1b2_test(i,j,ipoint,2)
int2_u_grad1u_x_j1b2_test(j,i,ipoint,3) = int2_u_grad1u_x_j1b2_test(i,j,ipoint,3)
int2_u_grad1u_x_env2_test(j,i,ipoint,1) = int2_u_grad1u_x_env2_test(i,j,ipoint,1)
int2_u_grad1u_x_env2_test(j,i,ipoint,2) = int2_u_grad1u_x_env2_test(i,j,ipoint,2)
int2_u_grad1u_x_env2_test(j,i,ipoint,3) = int2_u_grad1u_x_env2_test(i,j,ipoint,3)
enddo
enddo
enddo
call wall_time(wall1)
print*, ' wall time for int2_u_grad1u_x_j1b2_test', wall1 - wall0
print*, ' wall time for int2_u_grad1u_x_env2_test (min) = ', (wall1 - wall0) / 60.d0
END_PROVIDER
! ---
BEGIN_PROVIDER [ double precision, int2_u_grad1u_j1b2_test, (ao_num, ao_num, n_points_final_grid)]
BEGIN_PROVIDER [double precision, int2_u_grad1u_env2_test, (ao_num, ao_num, n_points_final_grid)]
BEGIN_DOC
!
! int dr2 phi_i(r2) phi_j(r2) 1s_j1b(r2)^2 u_12^mu [\grad_1 u_12^mu]
! int dr2 phi_i(r2) phi_j(r2) 1s_env(r2)^2 u_12^mu [\grad_1 u_12^mu]
!
END_DOC
@ -442,31 +443,31 @@ BEGIN_PROVIDER [ double precision, int2_u_grad1u_j1b2_test, (ao_num, ao_num, n_p
double precision :: alpha_1s, alpha_1s_inv, centr_1s(3), expo_coef_1s, tmp
double precision :: wall0, wall1
double precision, external :: NAI_pol_mult_erf_ao_with1s
double precision :: j12_mu_r12,int_j1b
double precision :: j12_mu_r12,int_env
double precision :: sigma_ij,dist_ij_ipoint,dsqpi_3_2
double precision :: beta_ij,center_ij_1s(3),factor_ij_1s
print*, ' providing int2_u_grad1u_j1b2_test ...'
print*, ' providing int2_u_grad1u_env2_test ...'
dsqpi_3_2 = (dacos(-1.d0))**(1.5d0)
provide mu_erf final_grid_points j1b_pen ao_overlap_abs List_comb_thr_b3_cent
provide mu_erf final_grid_points ao_overlap_abs List_comb_thr_b3_cent
call wall_time(wall0)
int2_u_grad1u_j1b2_test = 0.d0
int2_u_grad1u_env2_test = 0.d0
!$OMP PARALLEL DEFAULT (NONE) &
!$OMP PRIVATE (ipoint, i, j, i_1s, i_fit, r, coef, beta, B_center, &
!$OMP coef_fit, expo_fit, int_fit, tmp, alpha_1s, dist, &
!$OMP beta_ij,center_ij_1s,factor_ij_1s, &
!$OMP int_j1b,alpha_1s_inv, centr_1s, expo_coef_1s, coef_tmp) &
!$OMP int_env,alpha_1s_inv, centr_1s, expo_coef_1s, coef_tmp) &
!$OMP SHARED (n_points_final_grid, ao_num, List_comb_thr_b3_size, &
!$OMP final_grid_points, ng_fit_jast, &
!$OMP expo_gauss_j_mu_1_erf, coef_gauss_j_mu_1_erf, &
!$OMP ao_prod_dist_grid, ao_prod_sigma, ao_overlap_abs_grid,ao_prod_center,dsqpi_3_2, &
!$OMP List_comb_thr_b3_coef, List_comb_thr_b3_expo, ao_abs_comb_b3_j1b, &
!$OMP List_comb_thr_b3_cent, int2_u_grad1u_j1b2_test,thrsh_cycle_tc)
!$OMP List_comb_thr_b3_coef, List_comb_thr_b3_expo, ao_abs_comb_b3_env, &
!$OMP List_comb_thr_b3_cent, int2_u_grad1u_env2_test,thrsh_cycle_tc)
!$OMP DO
do ipoint = 1, n_points_final_grid
do i = 1, ao_num
@ -484,11 +485,9 @@ BEGIN_PROVIDER [ double precision, int2_u_grad1u_j1b2_test, (ao_num, ao_num, n_p
! i_1s = 1
! --- --- ---
int_j1b = ao_abs_comb_b3_j1b(1,j,i)
! if(dabs(int_j1b).lt.thrsh_cycle_tc) cycle
int_env = ao_abs_comb_b3_env(1,j,i)
do i_fit = 1, ng_fit_jast
expo_fit = expo_gauss_j_mu_1_erf(i_fit)
! if(dabs(int_j1b)*dsqpi_3_2*expo_fit**(-1.5d0).lt.thrsh_cycle_tc) cycle
coef_fit = coef_gauss_j_mu_1_erf(i_fit)
int_fit = NAI_pol_mult_erf_ao_with1s(i, j, expo_fit, r, 1.d+9, r)
tmp += coef_fit * int_fit
@ -502,8 +501,7 @@ BEGIN_PROVIDER [ double precision, int2_u_grad1u_j1b2_test, (ao_num, ao_num, n_p
coef = List_comb_thr_b3_coef (i_1s,j,i)
beta = List_comb_thr_b3_expo (i_1s,j,i)
int_j1b = ao_abs_comb_b3_j1b(i_1s,j,i)
! if(dabs(coef)*dabs(int_j1b).lt.thrsh_cycle_tc)cycle
int_env = ao_abs_comb_b3_env(i_1s,j,i)
B_center(1) = List_comb_thr_b3_cent(1,i_1s,j,i)
B_center(2) = List_comb_thr_b3_cent(2,i_1s,j,i)
B_center(3) = List_comb_thr_b3_cent(3,i_1s,j,i)
@ -513,7 +511,6 @@ BEGIN_PROVIDER [ double precision, int2_u_grad1u_j1b2_test, (ao_num, ao_num, n_p
do i_fit = 1, ng_fit_jast
expo_fit = expo_gauss_j_mu_1_erf(i_fit)
call gaussian_product(expo_fit,r,beta,B_center,factor_ij_1s,beta_ij,center_ij_1s)
! if(factor_ij_1s*dabs(coef*int_j1b)*dsqpi_3_2*beta_ij**(-1.5d0).lt.thrsh_cycle_tc)cycle
coef_fit = coef_gauss_j_mu_1_erf(i_fit)
alpha_1s = beta + expo_fit
@ -533,7 +530,7 @@ BEGIN_PROVIDER [ double precision, int2_u_grad1u_j1b2_test, (ao_num, ao_num, n_p
enddo
enddo
int2_u_grad1u_j1b2_test(j,i,ipoint) = tmp
int2_u_grad1u_env2_test(j,i,ipoint) = tmp
enddo
enddo
enddo
@ -543,14 +540,15 @@ BEGIN_PROVIDER [ double precision, int2_u_grad1u_j1b2_test, (ao_num, ao_num, n_p
do ipoint = 1, n_points_final_grid
do i = 2, ao_num
do j = 1, i-1
int2_u_grad1u_j1b2_test(j,i,ipoint) = int2_u_grad1u_j1b2_test(i,j,ipoint)
int2_u_grad1u_env2_test(j,i,ipoint) = int2_u_grad1u_env2_test(i,j,ipoint)
enddo
enddo
enddo
call wall_time(wall1)
print*, ' wall time for int2_u_grad1u_j1b2_test', wall1 - wall0
print*, ' wall time for int2_u_grad1u_env2_test (min) = ', (wall1 - wall0) / 60.d0
END_PROVIDER
! ---

203
plugins/local/ao_many_one_e_ints/grad2_jmu_modif.irp.f
View File

@ -6,7 +6,7 @@ BEGIN_PROVIDER [ double precision, int2_grad1u2_grad2u2, (ao_num, ao_num, n_poin
BEGIN_DOC
!
! -\frac{1}{4} x int dr2 phi_i(r2) phi_j(r2) [1 - erf(mu r12)]^2
! \frac{1}{4} x int dr2 phi_i(r2) phi_j(r2) [1 - erf(mu r12)]^2
!
END_DOC
@ -21,7 +21,8 @@ BEGIN_PROVIDER [ double precision, int2_grad1u2_grad2u2, (ao_num, ao_num, n_poin
print*, ' providing int2_grad1u2_grad2u2 ...'
call wall_time(wall0)
provide mu_erf final_grid_points j1b_pen
provide mu_erf
provide final_grid_points
int2_grad1u2_grad2u2 = 0.d0
@ -44,7 +45,7 @@ BEGIN_PROVIDER [ double precision, int2_grad1u2_grad2u2, (ao_num, ao_num, n_poin
expo_fit = expo_gauss_1_erf_x_2(i_fit)
coef_fit = coef_gauss_1_erf_x_2(i_fit)
tmp += -0.25d0 * coef_fit * overlap_gauss_r12_ao(r, expo_fit, i, j)
tmp += 0.25d0 * coef_fit * overlap_gauss_r12_ao(r, expo_fit, i, j)
enddo
int2_grad1u2_grad2u2(j,i,ipoint) = tmp
@ -63,17 +64,17 @@ BEGIN_PROVIDER [ double precision, int2_grad1u2_grad2u2, (ao_num, ao_num, n_poin
enddo
call wall_time(wall1)
print*, ' wall time for int2_grad1u2_grad2u2 =', wall1 - wall0
print*, ' wall time for int2_grad1u2_grad2u2 (min) = ', (wall1 - wall0) / 60.d0
END_PROVIDER
! ---
BEGIN_PROVIDER [ double precision, int2_grad1u2_grad2u2_j1b2, (ao_num, ao_num, n_points_final_grid)]
BEGIN_PROVIDER [double precision, int2_grad1u2_grad2u2_env2, (ao_num, ao_num, n_points_final_grid)]
BEGIN_DOC
!
! -\frac{1}{4} x int dr2 phi_i(r2) phi_j(r2) 1s_j1b(r2)^2 [1 - erf(mu r12)]^2
! -\frac{1}{4} x int dr2 phi_i(r2) phi_j(r2) 1s_env(r2)^2 [1 - erf(mu r12)]^2
!
END_DOC
@ -87,21 +88,22 @@ BEGIN_PROVIDER [ double precision, int2_grad1u2_grad2u2_j1b2, (ao_num, ao_num, n
double precision, external :: overlap_gauss_r12_ao
double precision, external :: overlap_gauss_r12_ao_with1s
print*, ' providing int2_grad1u2_grad2u2_j1b2 ...'
print*, ' providing int2_grad1u2_grad2u2_env2 ...'
call wall_time(wall0)
provide mu_erf final_grid_points j1b_pen
provide mu_erf
provide final_grid_points
int2_grad1u2_grad2u2_j1b2 = 0.d0
int2_grad1u2_grad2u2_env2 = 0.d0
!$OMP PARALLEL DEFAULT (NONE) &
!$OMP PRIVATE (ipoint, i, j, i_1s, i_fit, r, coef, beta, B_center, &
!$OMP coef_fit, expo_fit, int_fit, tmp) &
!$OMP SHARED (n_points_final_grid, ao_num, List_all_comb_b3_size, &
!$OMP final_grid_points, ng_fit_jast, &
!$OMP expo_gauss_1_erf_x_2, coef_gauss_1_erf_x_2, &
!$OMP List_all_comb_b3_coef, List_all_comb_b3_expo, &
!$OMP List_all_comb_b3_cent, int2_grad1u2_grad2u2_j1b2)
!$OMP PARALLEL DEFAULT (NONE) &
!$OMP PRIVATE (ipoint, i, j, i_1s, i_fit, r, coef, beta, B_center, &
!$OMP coef_fit, expo_fit, int_fit, tmp) &
!$OMP SHARED (n_points_final_grid, ao_num, List_env1s_square_size, &
!$OMP final_grid_points, ng_fit_jast, &
!$OMP expo_gauss_1_erf_x_2, coef_gauss_1_erf_x_2, &
!$OMP List_env1s_square_coef, List_env1s_square_expo, &
!$OMP List_env1s_square_cent, int2_grad1u2_grad2u2_env2)
!$OMP DO
do ipoint = 1, n_points_final_grid
r(1) = final_grid_points(1,ipoint)
@ -125,14 +127,14 @@ BEGIN_PROVIDER [ double precision, int2_grad1u2_grad2u2_j1b2, (ao_num, ao_num, n
! ---
do i_1s = 2, List_all_comb_b3_size
do i_1s = 2, List_env1s_square_size
coef = List_all_comb_b3_coef (i_1s)
coef = List_env1s_square_coef (i_1s)
if(dabs(coef) .lt. 1d-15) cycle ! beta = 0.0
beta = List_all_comb_b3_expo (i_1s)
B_center(1) = List_all_comb_b3_cent(1,i_1s)
B_center(2) = List_all_comb_b3_cent(2,i_1s)
B_center(3) = List_all_comb_b3_cent(3,i_1s)
beta = List_env1s_square_expo (i_1s)
B_center(1) = List_env1s_square_cent(1,i_1s)
B_center(2) = List_env1s_square_cent(2,i_1s)
B_center(3) = List_env1s_square_cent(3,i_1s)
int_fit = overlap_gauss_r12_ao_with1s(B_center, beta, r, expo_fit, i, j)
@ -143,7 +145,7 @@ BEGIN_PROVIDER [ double precision, int2_grad1u2_grad2u2_j1b2, (ao_num, ao_num, n
enddo
int2_grad1u2_grad2u2_j1b2(j,i,ipoint) = tmp
int2_grad1u2_grad2u2_env2(j,i,ipoint) = tmp
enddo
enddo
enddo
@ -153,23 +155,23 @@ BEGIN_PROVIDER [ double precision, int2_grad1u2_grad2u2_j1b2, (ao_num, ao_num, n
do ipoint = 1, n_points_final_grid
do i = 2, ao_num
do j = 1, i-1
int2_grad1u2_grad2u2_j1b2(j,i,ipoint) = int2_grad1u2_grad2u2_j1b2(i,j,ipoint)
int2_grad1u2_grad2u2_env2(j,i,ipoint) = int2_grad1u2_grad2u2_env2(i,j,ipoint)
enddo
enddo
enddo
call wall_time(wall1)
print*, ' wall time for int2_grad1u2_grad2u2_j1b2 =', wall1 - wall0
print*, ' wall time for int2_grad1u2_grad2u2_env2 (min) =', (wall1 - wall0) / 60.d0
END_PROVIDER
! ---
BEGIN_PROVIDER [double precision, int2_u2_j1b2, (ao_num, ao_num, n_points_final_grid)]
BEGIN_PROVIDER [double precision, int2_u2_env2, (ao_num, ao_num, n_points_final_grid)]
BEGIN_DOC
!
! int dr2 phi_i(r2) phi_j(r2) 1s_j1b(r2)^2 [u_12^mu]^2
! int dr2 phi_i(r2) phi_j(r2) 1s_env(r2)^2 [u_12^mu]^2
!
END_DOC
@ -182,21 +184,22 @@ BEGIN_PROVIDER [double precision, int2_u2_j1b2, (ao_num, ao_num, n_points_final_
double precision, external :: overlap_gauss_r12_ao
double precision, external :: overlap_gauss_r12_ao_with1s
print*, ' providing int2_u2_j1b2 ...'
print*, ' providing int2_u2_env2 ...'
call wall_time(wall0)
provide mu_erf final_grid_points j1b_pen
provide mu_erf
provide final_grid_points
int2_u2_j1b2 = 0.d0
int2_u2_env2 = 0.d0
!$OMP PARALLEL DEFAULT (NONE) &
!$OMP PRIVATE (ipoint, i, j, i_1s, i_fit, r, coef, beta, B_center, &
!$OMP coef_fit, expo_fit, int_fit, tmp) &
!$OMP SHARED (n_points_final_grid, ao_num, List_all_comb_b3_size, &
!$OMP final_grid_points, ng_fit_jast, &
!$OMP expo_gauss_j_mu_x_2, coef_gauss_j_mu_x_2, &
!$OMP List_all_comb_b3_coef, List_all_comb_b3_expo, &
!$OMP List_all_comb_b3_cent, int2_u2_j1b2)
!$OMP PARALLEL DEFAULT (NONE) &
!$OMP PRIVATE (ipoint, i, j, i_1s, i_fit, r, coef, beta, B_center, &
!$OMP coef_fit, expo_fit, int_fit, tmp) &
!$OMP SHARED (n_points_final_grid, ao_num, List_env1s_square_size, &
!$OMP final_grid_points, ng_fit_jast, &
!$OMP expo_gauss_j_mu_x_2, coef_gauss_j_mu_x_2, &
!$OMP List_env1s_square_coef, List_env1s_square_expo, &
!$OMP List_env1s_square_cent, int2_u2_env2)
!$OMP DO
do ipoint = 1, n_points_final_grid
r(1) = final_grid_points(1,ipoint)
@ -220,14 +223,14 @@ BEGIN_PROVIDER [double precision, int2_u2_j1b2, (ao_num, ao_num, n_points_final_
! ---
do i_1s = 2, List_all_comb_b3_size
do i_1s = 2, List_env1s_square_size
coef = List_all_comb_b3_coef (i_1s)
coef = List_env1s_square_coef (i_1s)
if(dabs(coef) .lt. 1d-15) cycle ! beta = 0.0
beta = List_all_comb_b3_expo (i_1s)
B_center(1) = List_all_comb_b3_cent(1,i_1s)
B_center(2) = List_all_comb_b3_cent(2,i_1s)
B_center(3) = List_all_comb_b3_cent(3,i_1s)
beta = List_env1s_square_expo (i_1s)
B_center(1) = List_env1s_square_cent(1,i_1s)
B_center(2) = List_env1s_square_cent(2,i_1s)
B_center(3) = List_env1s_square_cent(3,i_1s)
int_fit = overlap_gauss_r12_ao_with1s(B_center, beta, r, expo_fit, i, j)
@ -238,7 +241,7 @@ BEGIN_PROVIDER [double precision, int2_u2_j1b2, (ao_num, ao_num, n_points_final_
enddo
int2_u2_j1b2(j,i,ipoint) = tmp
int2_u2_env2(j,i,ipoint) = tmp
enddo
enddo
enddo
@ -248,23 +251,23 @@ BEGIN_PROVIDER [double precision, int2_u2_j1b2, (ao_num, ao_num, n_points_final_
do ipoint = 1, n_points_final_grid
do i = 2, ao_num
do j = 1, i-1
int2_u2_j1b2(j,i,ipoint) = int2_u2_j1b2(i,j,ipoint)
int2_u2_env2(j,i,ipoint) = int2_u2_env2(i,j,ipoint)
enddo
enddo
enddo
call wall_time(wall1)
print*, ' wall time for int2_u2_j1b2', wall1 - wall0
print*, ' wall time for int2_u2_env2 (min) = ', (wall1 - wall0) / 60.d0
END_PROVIDER
! ---
BEGIN_PROVIDER [ double precision, int2_u_grad1u_x_j1b2, (ao_num, ao_num, n_points_final_grid, 3)]
BEGIN_PROVIDER [double precision, int2_u_grad1u_x_env2, (ao_num, ao_num, n_points_final_grid, 3)]
BEGIN_DOC
!
! int dr2 phi_i(r2) phi_j(r2) 1s_j1b(r2)^2 u_12^mu [\grad_1 u_12^mu] r2
! int dr2 phi_i(r2) phi_j(r2) 1s_env(r2)^2 u_12^mu [\grad_1 u_12^mu] r2
!
END_DOC
@ -276,23 +279,24 @@ BEGIN_PROVIDER [ double precision, int2_u_grad1u_x_j1b2, (ao_num, ao_num, n_poin
double precision :: tmp_x, tmp_y, tmp_z
double precision :: wall0, wall1
print*, ' providing int2_u_grad1u_x_j1b2 ...'
print*, ' providing int2_u_grad1u_x_env2 ...'
call wall_time(wall0)
provide mu_erf final_grid_points j1b_pen
provide mu_erf
provide final_grid_points
int2_u_grad1u_x_j1b2 = 0.d0
int2_u_grad1u_x_env2 = 0.d0
!$OMP PARALLEL DEFAULT (NONE) &
!$OMP PRIVATE (ipoint, i, j, i_1s, i_fit, r, coef, beta, B_center, &
!$OMP coef_fit, expo_fit, int_fit, alpha_1s, dist, &
!$OMP alpha_1s_inv, centr_1s, expo_coef_1s, coef_tmp, &
!$OMP tmp_x, tmp_y, tmp_z) &
!$OMP SHARED (n_points_final_grid, ao_num, List_all_comb_b3_size, &
!$OMP final_grid_points, ng_fit_jast, &
!$OMP expo_gauss_j_mu_1_erf, coef_gauss_j_mu_1_erf, &
!$OMP List_all_comb_b3_coef, List_all_comb_b3_expo, &
!$OMP List_all_comb_b3_cent, int2_u_grad1u_x_j1b2)
!$OMP PARALLEL DEFAULT (NONE) &
!$OMP PRIVATE (ipoint, i, j, i_1s, i_fit, r, coef, beta, B_center, &
!$OMP coef_fit, expo_fit, int_fit, alpha_1s, dist, &
!$OMP alpha_1s_inv, centr_1s, expo_coef_1s, coef_tmp, &
!$OMP tmp_x, tmp_y, tmp_z) &
!$OMP SHARED (n_points_final_grid, ao_num, List_env1s_square_size, &
!$OMP final_grid_points, ng_fit_jast, &
!$OMP expo_gauss_j_mu_1_erf, coef_gauss_j_mu_1_erf, &
!$OMP List_env1s_square_coef, List_env1s_square_expo, &
!$OMP List_env1s_square_cent, int2_u_grad1u_x_env2)
!$OMP DO
do ipoint = 1, n_points_final_grid
@ -321,14 +325,14 @@ BEGIN_PROVIDER [ double precision, int2_u_grad1u_x_j1b2, (ao_num, ao_num, n_poin
! ---
do i_1s = 2, List_all_comb_b3_size
do i_1s = 2, List_env1s_square_size
coef = List_all_comb_b3_coef (i_1s)
coef = List_env1s_square_coef (i_1s)
if(dabs(coef) .lt. 1d-15) cycle ! beta = 0.0
beta = List_all_comb_b3_expo (i_1s)
B_center(1) = List_all_comb_b3_cent(1,i_1s)
B_center(2) = List_all_comb_b3_cent(2,i_1s)
B_center(3) = List_all_comb_b3_cent(3,i_1s)
beta = List_env1s_square_expo (i_1s)
B_center(1) = List_env1s_square_cent(1,i_1s)
B_center(2) = List_env1s_square_cent(2,i_1s)
B_center(3) = List_env1s_square_cent(3,i_1s)
dist = (B_center(1) - r(1)) * (B_center(1) - r(1)) &
+ (B_center(2) - r(2)) * (B_center(2) - r(2)) &
+ (B_center(3) - r(3)) * (B_center(3) - r(3))
@ -355,9 +359,9 @@ BEGIN_PROVIDER [ double precision, int2_u_grad1u_x_j1b2, (ao_num, ao_num, n_poin
enddo
int2_u_grad1u_x_j1b2(j,i,ipoint,1) = tmp_x
int2_u_grad1u_x_j1b2(j,i,ipoint,2) = tmp_y
int2_u_grad1u_x_j1b2(j,i,ipoint,3) = tmp_z
int2_u_grad1u_x_env2(j,i,ipoint,1) = tmp_x
int2_u_grad1u_x_env2(j,i,ipoint,2) = tmp_y
int2_u_grad1u_x_env2(j,i,ipoint,3) = tmp_z
enddo
enddo
enddo
@ -367,25 +371,25 @@ BEGIN_PROVIDER [ double precision, int2_u_grad1u_x_j1b2, (ao_num, ao_num, n_poin
do ipoint = 1, n_points_final_grid
do i = 2, ao_num
do j = 1, i-1
int2_u_grad1u_x_j1b2(j,i,ipoint,1) = int2_u_grad1u_x_j1b2(i,j,ipoint,1)
int2_u_grad1u_x_j1b2(j,i,ipoint,2) = int2_u_grad1u_x_j1b2(i,j,ipoint,2)
int2_u_grad1u_x_j1b2(j,i,ipoint,3) = int2_u_grad1u_x_j1b2(i,j,ipoint,3)
int2_u_grad1u_x_env2(j,i,ipoint,1) = int2_u_grad1u_x_env2(i,j,ipoint,1