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u grad u with j1b added

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AbdAmmar 2022-10-13 22:02:22 +02:00
parent fce9db0fce
commit 4f0a0f68fc
3 changed files with 254 additions and 4 deletions
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218
src/ao_many_one_e_ints/grad2_jmu_modif.irp.f
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@ -303,3 +303,221 @@ END_PROVIDER
! ---
BEGIN_PROVIDER [ double precision, int2_u_grad1u_x_j1b, (3, 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] r2
!
END_DOC
implicit none
integer :: i, j, ipoint, i_1s, i_fit
double precision :: r(3), int_fit(3), expo_fit, coef_fit
double precision :: coef, beta, B_center(3)
double precision :: alpha_1s, alpha_1s_inv, centr_1s(3), expo_coef_1s, coeff_1s
double precision :: wall0, wall1
double precision, allocatable :: tmp(:,:,:,:)
provide mu_erf final_grid_points j1b_pen
call wall_time(wall0)
int2_u_grad1u_x_j1b = 0.d0
!$OMP PARALLEL DEFAULT (NONE) &
!$OMP PRIVATE (ipoint, i, j, i_1s, i_fit, r, coef, beta, B_center, &
!$OMP coef_fit, expo_fit, int_fit, tmp, alpha_1s, &
!$OMP alpha_1s_inv, centr_1s, expo_coef_1s, coeff_1s) &
!$OMP SHARED (n_points_final_grid, ao_num, List_all_comb_b3_size, &
!$OMP final_grid_points, n_max_fit_slat, &
!$OMP expo_gauss_j_mu_1_erf, coef_gauss_j_mu_1_erf, &
!$OMP List_all_comb_b3_coef, List_all_comb_b3_expo, &
!$OMP List_all_comb_b3_cent, int2_u_grad1u_x_j1b)
allocate( tmp(3,ao_num,ao_num,n_points_final_grid) )
tmp = 0.d0
!$OMP DO
do ipoint = 1, n_points_final_grid
do i = 1, ao_num
do j = i, ao_num
r(1) = final_grid_points(1,ipoint)
r(2) = final_grid_points(2,ipoint)
r(3) = final_grid_points(3,ipoint)
do i_1s = 1, List_all_comb_b3_size
coef = List_all_comb_b3_coef (i_1s)
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)
do i_fit = 1, n_max_fit_slat
expo_fit = expo_gauss_j_mu_1_erf(i_fit)
coef_fit = coef_gauss_j_mu_1_erf(i_fit)
alpha_1s = beta + expo_fit
alpha_1s_inv = 1.d0 / alpha_1s
centr_1s(1) = alpha_1s_inv * (beta * B_center(1) + expo_fit * r(1))
centr_1s(2) = alpha_1s_inv * (beta * B_center(2) + expo_fit * r(2))
centr_1s(3) = alpha_1s_inv * (beta * B_center(3) + expo_fit * r(3))
expo_coef_1s = -beta * expo_fit * alpha_1s_inv &
* ( (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)) )
if(expo_coef_1s .gt. 80.d0) cycle
coeff_1s = dexp(-expo_coef_1s)
call NAI_pol_x_mult_erf_ao_with1s(i, j, alpha_1s, centr_1s, 1.d+9, r, int_fit)
tmp(1,j,i,ipoint) += coef * coef_fit * coeff_1s * int_fit(1)
tmp(2,j,i,ipoint) += coef * coef_fit * coeff_1s * int_fit(2)
tmp(3,j,i,ipoint) += coef * coef_fit * coeff_1s * int_fit(3)
enddo
enddo
enddo
enddo
enddo
!$OMP END DO
!$OMP CRITICAL
do ipoint = 1, n_points_final_grid
do i = 1, ao_num
do j = i, ao_num
int2_u_grad1u_x_j1b(1,j,i,ipoint) += tmp(1,j,i,ipoint)
int2_u_grad1u_x_j1b(2,j,i,ipoint) += tmp(2,j,i,ipoint)
int2_u_grad1u_x_j1b(3,j,i,ipoint) += tmp(3,j,i,ipoint)
enddo
enddo
enddo
!$OMP END CRITICAL
deallocate( tmp )
!$OMP END PARALLEL
do ipoint = 1, n_points_final_grid
do i = 1, ao_num
do j = 1, i-1
int2_u_grad1u_x_j1b(1,j,i,ipoint) = int2_u_grad1u_x_j1b(1,i,j,ipoint)
int2_u_grad1u_x_j1b(2,j,i,ipoint) = int2_u_grad1u_x_j1b(2,i,j,ipoint)
int2_u_grad1u_x_j1b(3,j,i,ipoint) = int2_u_grad1u_x_j1b(3,i,j,ipoint)
enddo
enddo
enddo
call wall_time(wall1)
print*, ' wall time for int2_u_grad1u_x_j1b', wall1 - wall0
END_PROVIDER
! ---
BEGIN_PROVIDER [ double precision, int2_u_grad1u_j1b, (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]
!
END_DOC
implicit none
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)
double precision :: alpha_1s, alpha_1s_inv, centr_1s(3), expo_coef_1s, coeff_1s
double precision :: wall0, wall1
double precision, allocatable :: tmp(:,:,:)
double precision, external :: NAI_pol_mult_erf_ao_with1s
provide mu_erf final_grid_points j1b_pen
call wall_time(wall0)
int2_u_grad1u_j1b = 0.d0
!$OMP PARALLEL DEFAULT (NONE) &
!$OMP PRIVATE (ipoint, i, j, i_1s, i_fit, r, coef, beta, B_center, &
!$OMP coef_fit, expo_fit, int_fit, tmp, alpha_1s, &
!$OMP alpha_1s_inv, centr_1s, expo_coef_1s, coeff_1s) &
!$OMP SHARED (n_points_final_grid, ao_num, List_all_comb_b3_size, &
!$OMP final_grid_points, n_max_fit_slat, &
!$OMP expo_gauss_j_mu_1_erf, coef_gauss_j_mu_1_erf, &
!$OMP List_all_comb_b3_coef, List_all_comb_b3_expo, &
!$OMP List_all_comb_b3_cent, int2_u_grad1u_j1b)
allocate( tmp(ao_num,ao_num,n_points_final_grid) )
tmp = 0.d0
!$OMP DO
do ipoint = 1, n_points_final_grid
do i = 1, ao_num
do j = i, ao_num
r(1) = final_grid_points(1,ipoint)
r(2) = final_grid_points(2,ipoint)
r(3) = final_grid_points(3,ipoint)
do i_1s = 1, List_all_comb_b3_size
coef = List_all_comb_b3_coef (i_1s)
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)
do i_fit = 1, n_max_fit_slat
expo_fit = expo_gauss_j_mu_1_erf(i_fit)
coef_fit = coef_gauss_j_mu_1_erf(i_fit)
alpha_1s = beta + expo_fit
alpha_1s_inv = 1.d0 / alpha_1s
centr_1s(1) = alpha_1s_inv * (beta * B_center(1) + expo_fit * r(1))
centr_1s(2) = alpha_1s_inv * (beta * B_center(2) + expo_fit * r(2))
centr_1s(3) = alpha_1s_inv * (beta * B_center(3) + expo_fit * r(3))
expo_coef_1s = -beta * expo_fit * alpha_1s_inv &
* ( (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)) )
if(expo_coef_1s .gt. 80.d0) cycle
coeff_1s = dexp(-expo_coef_1s)
int_fit = NAI_pol_mult_erf_ao_with1s(i, j, alpha_1s, centr_1s, 1.d+9, r)
tmp(j,i,ipoint) += coef * coef_fit * coeff_1s * int_fit
enddo
enddo
enddo
enddo
enddo
!$OMP END DO
!$OMP CRITICAL
do ipoint = 1, n_points_final_grid
do i = 1, ao_num
do j = i, ao_num
int2_u_grad1u_j1b(j,i,ipoint) += tmp(j,i,ipoint)
enddo
enddo
enddo
!$OMP END CRITICAL
deallocate( tmp )
!$OMP END PARALLEL
do ipoint = 1, n_points_final_grid
do i = 1, ao_num
do j = 1, i-1
int2_u_grad1u_j1b(j,i,ipoint) = int2_u_grad1u_j1b(i,j,ipoint)
enddo
enddo
enddo
call wall_time(wall1)
print*, ' wall time for int2_u_grad1u_j1b', wall1 - wall0
END_PROVIDER
! ---

33
src/non_h_ints_mu/fit_j.irp.f
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@ -58,7 +58,7 @@ END_PROVIDER
!
! J(mu,r12)^2 = 0.25/mu^2 F(r12*mu)^2
!
! F(x) = 1 /pi * exp(-2 * alpha * x) exp(-2 * beta * x^2)
! F(x)^2 = 1 /pi * exp(-2 * alpha * x) exp(-2 * beta * x^2)
!
! The slater function exp(-2 * alpha * x) is fitted with n_max_fit_slat gaussians
!
@ -84,6 +84,37 @@ END_PROVIDER
END_PROVIDER
! ---
BEGIN_PROVIDER [double precision, expo_gauss_j_mu_1_erf, (n_max_fit_slat)]
&BEGIN_PROVIDER [double precision, coef_gauss_j_mu_1_erf, (n_max_fit_slat)]
BEGIN_DOC
!
! J(mu,r12) x \frac{1 - erf(mu * r12)}{2} =
!
! - \frac{1}{4 \sqrt{\pi} \mu} \exp(-(alpha1 + alpha2) * mu * r12 - (beta1 + beta2) * mu^2 * r12^2)
!
END_DOC
implicit none
integer :: i
double precision :: tmp
double precision :: expos(n_max_fit_slat), alpha, beta
tmp = -0.25d0 / (mu_erf * dsqrt(dacos(-1.d0)))
alpha = (expo_j_xmu(1) + expo_gauss_1_erf_x(1)) * mu_erf
call expo_fit_slater_gam(alpha, expos)
beta = (expo_j_xmu(2) + expo_gauss_1_erf_x(2)) * mu_erf * mu_erf
do i = 1, n_max_fit_slat
expo_gauss_j_mu_1_erf(i) = expos(i) + beta
coef_gauss_j_mu_1_erf(i) = tmp * coef_fit_slat_gauss(i)
enddo
END_PROVIDER
! ---
double precision function F_x_j(x)

7
src/non_h_ints_mu/grad_squared.irp.f
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@ -17,7 +17,7 @@ BEGIN_PROVIDER [ double precision, gradu_squared_u_ij_mu, (ao_num, ao_num,n_poin
implicit none
integer :: ipoint, i, j, m, igauss
double precision :: r(3), delta, coef
double precision :: r(3), delta, coef, tmp
double precision :: time0, time1
double precision, external :: overlap_gauss_r12_ao
@ -29,9 +29,10 @@ BEGIN_PROVIDER [ double precision, gradu_squared_u_ij_mu, (ao_num, ao_num,n_poin
if(j1b_type .eq. 3) then
do ipoint = 1, n_points_final_grid
tmp = fact3_j12(ipoint)
do j = 1, ao_num
do i = 1, ao_num
gradu_squared_u_ij_mu(j,i,ipoint) += fact3_j12(ipoint) * int2_grad1u_grad2u_j1b(i,j,ipoint)
gradu_squared_u_ij_mu(j,i,ipoint) += tmp * int2_grad1u_grad2u_j1b(i,j,ipoint)
enddo
enddo
enddo
@ -47,7 +48,7 @@ BEGIN_PROVIDER [ double precision, gradu_squared_u_ij_mu, (ao_num, ao_num,n_poin
do igauss = 1, n_max_fit_slat
delta = expo_gauss_1_erf_x_2(igauss)
coef = coef_gauss_1_erf_x_2(igauss)
gradu_squared_u_ij_mu(j,i,ipoint) += -0.25d0 * coef * overlap_gauss_r12_ao(r, delta, i, j)
gradu_squared_u_ij_mu(j,i,ipoint) += -0.25d0 * coef * overlap_gauss_r12_ao(r, delta, i, j)
enddo
enddo
enddo