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132 lines
3.6 KiB
Fortran
132 lines
3.6 KiB
Fortran
program test_j_mu_of_r
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implicit none
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call routine_deb_j_psi
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! call routine_deb_denom
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end
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subroutine routine_deb_j_psi
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implicit none
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integer :: ipoint,k
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double precision :: r2(3), weight, dr, r1(3), r1bis(3)
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double precision :: accu_grad(3)
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double precision :: jast,grad_jast(3),j_bump,jastrow_psi,grad_jast_bis(3)
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double precision :: jast_p,jast_m,num_grad_jast(3)
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dr = 0.00001d0
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r2 = 0.d0
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r2(1) = 0.5d0
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r2(2) = -0.1d0
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r2(3) = 1.0d0
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accu_grad = 0.d0
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do ipoint = 1, n_points_final_grid
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r1(1:3) = final_grid_points(1:3,ipoint)
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weight = final_weight_at_r_vector(ipoint)
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call get_grad_r1_jastrow_psi(r1,r2,grad_jast,jast)
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! grad_jast = - grad_jast
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double precision :: norm,error
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norm = 0.D0
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do k = 1, 3
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r1bis= r1
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r1bis(k) += dr
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call get_grad_r1_jastrow_psi(r1bis,r2,grad_jast_bis,jast_p)
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r1bis= r1
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r1bis(k) -= dr
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call get_grad_r1_jastrow_psi(r1bis,r2,grad_jast_bis,jast_m)
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num_grad_jast(k) = (jast_p - jast_m)/(2.d0* dr)
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norm += num_grad_jast(k)*num_grad_jast(k)
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enddo
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error = 0.d0
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do k = 1, 3
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error += dabs(grad_jast(k) - num_grad_jast(k))
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enddo
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error *= 0.33333333d0
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norm = dsqrt(norm)
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if(norm.gt.1.d-05)then
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if(dabs(error/norm).gt.dr)then
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print*,'/////'
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print*,error,norm
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print*,grad_jast
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print*,num_grad_jast
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endif
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endif
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do k = 1,3
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accu_grad(k) += weight * dabs(grad_jast(k) - num_grad_jast(k))
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enddo
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enddo
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print*,'accu_grad = '
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print*, accu_grad
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end
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subroutine routine_deb_denom
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implicit none
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integer :: ipoint,k,i,j
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double precision :: r2(3), weight, dr, r1(3), r1bis(3)
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double precision :: accu_grad(3)
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double precision :: jast,grad_jast(3),j_bump,jastrow_psi,grad_jast_bis(3)
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double precision :: jast_p,jast_m,num_grad_jast(3)
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dr = 0.00001d0
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r2 = 0.d0
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r2(1) = 0.5d0
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r2(2) = -0.1d0
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r2(3) = 1.0d0
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double precision, allocatable :: mos_array_r1(:), mos_array_r2(:)
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double precision, allocatable :: mos_grad_array_r1(:,:),mos_grad_array_r2(:,:)
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allocate(mos_array_r1(mo_num), mos_array_r2(mo_num))
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allocate(mos_grad_array_r1(3,mo_num), mos_grad_array_r2(3,mo_num))
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do i = 1, 1
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do j = 1, 1
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accu_grad = 0.d0
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call give_all_mos_and_grad_at_r(r2,mos_array_r2,mos_grad_array_r2)
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do ipoint = 1, n_points_final_grid
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r1(1:3) = final_grid_points(1:3,ipoint)
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weight = final_weight_at_r_vector(ipoint)
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call give_all_mos_and_grad_at_r(r1,mos_array_r1,mos_grad_array_r1)
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call denom_jpsi(i,j,a_boys, mos_array_r1,mos_grad_array_r1,mos_array_r2,jast, grad_jast)
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double precision :: norm,error
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norm = 0.D0
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do k = 1, 3
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r1bis= r1
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r1bis(k) += dr
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call give_all_mos_and_grad_at_r(r1bis,mos_array_r1,mos_grad_array_r1)
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call denom_jpsi(i,j,a_boys, mos_array_r1,mos_grad_array_r1,mos_array_r2,jast_p, grad_jast_bis)
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r1bis= r1
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r1bis(k) -= dr
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call give_all_mos_and_grad_at_r(r1bis,mos_array_r1,mos_grad_array_r1)
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call denom_jpsi(i,j,a_boys, mos_array_r1,mos_grad_array_r1,mos_array_r2,jast_m, grad_jast_bis)
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num_grad_jast(k) = (jast_p - jast_m)/(2.d0* dr)
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norm += num_grad_jast(k)*num_grad_jast(k)
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enddo
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error = 0.d0
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do k = 1, 3
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error += dabs(grad_jast(k) - num_grad_jast(k))
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enddo
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error *= 0.33333333d0
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norm = dsqrt(norm)
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if(norm.gt.1.d-05)then
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if(dabs(error/norm).gt.dr)then
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print*,'/////'
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print*,error,norm
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print*,grad_jast
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print*,num_grad_jast
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endif
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endif
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do k = 1,3
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accu_grad(k) += weight * dabs(grad_jast(k) - num_grad_jast(k))
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enddo
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enddo
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print*,'i,j = ',i,j
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print*,'accu_grad = '
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print*, accu_grad
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enddo
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enddo
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end
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