diff --git a/src/QmcChem/README.rst b/src/QmcChem/README.rst index 7cb13542..b1f1b738 100644 --- a/src/QmcChem/README.rst +++ b/src/QmcChem/README.rst @@ -32,9 +32,6 @@ Documentation `test_pseudo_grid_ao `_ Undocumented -`test_pseudo_grid_mo `_ - Undocumented - `pseudo_matrix `_ Pseudo-potential expressed in the basis of ao products diff --git a/src/QmcChem/pot_ao_pseudo_ints.irp.f b/src/QmcChem/pot_ao_pseudo_ints.irp.f index 0b81e670..0aa2a98c 100644 --- a/src/QmcChem/pot_ao_pseudo_ints.irp.f +++ b/src/QmcChem/pot_ao_pseudo_ints.irp.f @@ -325,40 +325,17 @@ double precision function test_pseudo_grid_ao(i,j) double precision :: r, dr,u dr = pseudo_grid_rmax/dble(pseudo_grid_size) - test_pseudo_grid = 0.d0 + test_pseudo_grid_ao = 0.d0 r = 0.d0 do k=1,pseudo_grid_size do n=1,nucl_num do l = 0,pseudo_lmax u = pseudo_v_kl(n,l,1) * exp(-pseudo_dz_kl(n,l,1)*r*r)* r*r*dr do m=-l,l - test_pseudo_grid += ao_pseudo_grid(i,m,l,n,k) * ao_pseudo_grid(j,m,l,n,k) * u + test_pseudo_grid_ao += ao_pseudo_grid(i,m,l,n,k) * ao_pseudo_grid(j,m,l,n,k) * u enddo enddo enddo r = r+dr enddo end -! -double precision function test_pseudo_grid_mo(i,j) - implicit none - integer, intent(in) :: i,j - integer :: k,l,m,n - double precision :: r, dr,u - dr = pseudo_grid_rmax/dble(pseudo_grid_size) - - test_pseudo_grid = 0.d0 - r = 0.d0 - do k=1,pseudo_grid_size - do n=1,nucl_num - do l = 0,pseudo_lmax - u = pseudo_v_kl(n,l,1) * exp(-pseudo_dz_kl(n,l,1)*r*r)* r*r*dr - do m=-l,l - test_pseudo_grid += mo_pseudo_grid(i,m,l,n,k) * mo_pseudo_grid(j,m,l,n,k) * u - enddo - enddo - enddo - r = r+dr - enddo -end -!