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qp2/plugins/local/non_h_ints_mu/deb_j_gauss.irp.f
2024-09-05 22:01:22 +02:00

63 lines
1.4 KiB
Fortran

program test_j_mu_of_r
implicit none
! call routine_test_mu_of_r
call routine_test_mu_of_r_tot
end
subroutine routine_test_mu_of_r_tot
implicit none
integer :: ipoint,k
double precision :: r2(3), weight, dr, r1(3), r1bis(3)
double precision :: accu_grad(3)
double precision :: jast,grad_jast(3),j_bump,j12_mu
double precision :: jast_p,jast_m,num_grad_jast(3)
dr = 0.00001d0
r2 = 0.d0
r2(1) = 0.5d0
r2(2) = -0.1d0
r2(3) = 1.0d0
accu_grad = 0.d0
do ipoint = 1, n_points_final_grid
r1(1:3) = final_grid_points(1:3,ipoint)
weight = final_weight_at_r_vector(ipoint)
call grad1_j12_mu(r1, r2, grad_jast)
grad_jast = - grad_jast
double precision :: norm,error
norm = 0.D0
do k = 1, 3
r1bis= r1
r1bis(k) += dr
jast_p = j12_mu(r1bis, r2)
r1bis= r1
r1bis(k) -= dr
jast_m = j12_mu(r1bis, r2)
num_grad_jast(k) = (jast_p - jast_m)/(2.d0* dr)
norm += num_grad_jast(k)*num_grad_jast(k)
enddo
error = 0.d0
do k = 1, 3
error += dabs(grad_jast(k) - num_grad_jast(k))
enddo
error *= 0.33333333d0
norm = dsqrt(norm)
if(norm.gt.1.d-05)then
if(dabs(error/norm).gt.dr)then
print*,'/////'
print*,error,norm
print*,grad_jast
print*,num_grad_jast
endif
endif
do k = 1,3
accu_grad(k) += weight * dabs(grad_jast(k) - num_grad_jast(k))
enddo
enddo
print*,'accu_grad = '
print*, accu_grad
end