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Updated pseudo_grid
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@ -29,10 +29,13 @@ Documentation
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<img src="http://latex.codecogs.com/gif.latex?f(|r-r_A|)&space;=&space;\int&space;Y_{lm}^{C}&space;(|r-r_C|,&space;\Omega_C)&space;\chi_i^{A}&space;(r-r_A)&space;d\Omega_C"
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title="f(|r-r_A|) = \int Y_{lm}^{C} (|r-r_C|, \Omega_C) \chi_i^{A} (r-r_A) d\Omega_C" />
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`test_pseudo_grid <http://github.com/LCPQ/quantum_package/tree/master/src/QmcChem/pot_ao_pseudo_ints.irp.f#L321>`_
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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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`pseudo_matrix <http://github.com/LCPQ/quantum_package/tree/master/src/QmcChem/pseudo.irp.f#L11>`_
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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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`write_pseudopotential <http://github.com/LCPQ/quantum_package/tree/master/src/QmcChem/pseudo.irp.f#L1>`_
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@ -273,7 +273,7 @@ BEGIN_PROVIDER [ double precision, ao_pseudo_grid, (ao_num,-pseudo_lmax:pseudo_l
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, mo_pseudo_grid, (mo_tot_num,-pseudo_lmax:pseudo_lmax,0:pseudo_lmax,nucl_num,pseudo_grid_size) ]
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BEGIN_PROVIDER [ double precision, mo_pseudo_grid, (ao_num,-pseudo_lmax:pseudo_lmax,0:pseudo_lmax,nucl_num,pseudo_grid_size) ]
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implicit none
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BEGIN_DOC
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! Grid points for f(|r-r_A|) = \int Y_{lm}^{C} (|r-r_C|, \Omega_C) \phi_i^{A} (r-r_A) d\Omega_C
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@ -307,8 +307,8 @@ BEGIN_PROVIDER [ double precision, mo_pseudo_grid, (mo_tot_num,-pseudo_lmax:pseu
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do m=-l,l
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do j=1,mo_tot_num
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do i=1,ao_num
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! mo_pseudo_grid(
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! ao_pseudo_grid(j,i,m,l,k) = ao_pseudo_grid(j,i,m,l,k) + &
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mo_pseudo_grid(j,m,l,k,n) = mo_pseudo_grid(j,m,l,k,n) + &
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ao_pseudo_grid(i,m,l,k,n) * mo_coef(i,j)
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enddo
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enddo
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enddo
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@ -318,7 +318,7 @@ BEGIN_PROVIDER [ double precision, mo_pseudo_grid, (mo_tot_num,-pseudo_lmax:pseu
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END_PROVIDER
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double precision function test_pseudo_grid(i,j)
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double precision function test_pseudo_grid_ao(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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@ -340,3 +340,25 @@ double precision function test_pseudo_grid(i,j)
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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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@ -4,7 +4,8 @@ subroutine write_pseudopotential
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! Write the pseudo_potential into the EZFIO file
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END_DOC
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! call ezfio_set_pseudo_pseudo_matrix(pseudo_matrix)
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call ezfio_set_pseudo_ao_pseudo_grid(ao_pseudo_grid)
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! call ezfio_set_pseudo_ao_pseudo_grid(ao_pseudo_grid)
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call ezfio_set_pseudo_mo_pseudo_grid(mo_pseudo_grid)
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end
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