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@ -32,9 +32,6 @@ Documentation
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`test_pseudo_grid_ao <http://github.com/LCPQ/quantum_package/tree/master/src/QmcChem/pot_ao_pseudo_ints.irp.f#L321>`_
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Undocumented
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`test_pseudo_grid_mo <http://github.com/LCPQ/quantum_package/tree/master/src/QmcChem/pot_ao_pseudo_ints.irp.f#L343>`_
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Undocumented
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`pseudo_matrix <http://github.com/LCPQ/quantum_package/tree/master/src/QmcChem/pseudo.irp.f#L12>`_
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Pseudo-potential expressed in the basis of ao products
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@ -325,40 +325,17 @@ double precision function test_pseudo_grid_ao(i,j)
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double precision :: r, dr,u
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dr = pseudo_grid_rmax/dble(pseudo_grid_size)
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test_pseudo_grid = 0.d0
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test_pseudo_grid_ao = 0.d0
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r = 0.d0
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do k=1,pseudo_grid_size
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do n=1,nucl_num
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do l = 0,pseudo_lmax
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u = pseudo_v_kl(n,l,1) * exp(-pseudo_dz_kl(n,l,1)*r*r)* r*r*dr
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do m=-l,l
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test_pseudo_grid += ao_pseudo_grid(i,m,l,n,k) * ao_pseudo_grid(j,m,l,n,k) * u
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test_pseudo_grid_ao += ao_pseudo_grid(i,m,l,n,k) * ao_pseudo_grid(j,m,l,n,k) * u
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enddo
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enddo
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enddo
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r = r+dr
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enddo
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end
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!
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double precision function test_pseudo_grid_mo(i,j)
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implicit none
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integer, intent(in) :: i,j
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integer :: k,l,m,n
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double precision :: r, dr,u
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dr = pseudo_grid_rmax/dble(pseudo_grid_size)
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test_pseudo_grid = 0.d0
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r = 0.d0
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do k=1,pseudo_grid_size
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do n=1,nucl_num
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do l = 0,pseudo_lmax
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u = pseudo_v_kl(n,l,1) * exp(-pseudo_dz_kl(n,l,1)*r*r)* r*r*dr
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do m=-l,l
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test_pseudo_grid += mo_pseudo_grid(i,m,l,n,k) * mo_pseudo_grid(j,m,l,n,k) * u
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enddo
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enddo
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enddo
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r = r+dr
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enddo
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end
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!
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