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Accelerate AOs
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org/qmckl_ao.org
128
org/qmckl_ao.org
@ -3443,7 +3443,7 @@ integer function qmckl_compute_ao_basis_shell_gaussian_vgl_f( &
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! Don't compute exponentials when the result will be almost zero.
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! TODO : Use numerical precision here
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cutoff = -dlog(1.d-15)
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cutoff = -dlog(1.d-12)
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do inucl=1,nucl_num
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@ -4094,7 +4094,7 @@ integer function qmckl_ao_polynomial_vgl_f (context, &
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lmax_array(1:3) = lmax
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if (lmax == 0) then
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VGL(1,1) = 1.d0
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vgL(2:5,1) = 0.d0
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VGL(2:5,1) = 0.d0
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l(1:3,1) = 0
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n=1
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else if (lmax > 0) then
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@ -4109,19 +4109,19 @@ integer function qmckl_ao_polynomial_vgl_f (context, &
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l (1:3,1:4) = 0
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VGL(1 ,1 ) = 1.d0
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vgl(1:5,2:4) = 0.d0
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VGL(1:5,2:4) = 0.d0
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l (1,2) = 1
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vgl(1,2) = pows(1,1)
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vgL(2,2) = 1.d0
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VGL(1,2) = pows(1,1)
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VGL(2,2) = 1.d0
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l (2,3) = 1
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vgl(1,3) = pows(1,2)
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vgL(3,3) = 1.d0
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VGL(1,3) = pows(1,2)
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VGL(3,3) = 1.d0
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l (3,4) = 1
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vgl(1,4) = pows(1,3)
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vgL(4,4) = 1.d0
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VGL(1,4) = pows(1,3)
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VGL(4,4) = 1.d0
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n=4
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endif
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@ -4145,17 +4145,17 @@ integer function qmckl_ao_polynomial_vgl_f (context, &
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yz = pows(b,2) * pows(c,3)
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xz = pows(a,1) * pows(c,3)
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vgl(1,n) = xy * pows(c,3)
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VGL(1,n) = xy * pows(c,3)
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xy = dc * xy
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xz = db * xz
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yz = da * yz
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vgl(2,n) = pows(a-1,1) * yz
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vgl(3,n) = pows(b-1,2) * xz
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vgl(4,n) = pows(c-1,3) * xy
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VGL(2,n) = pows(a-1,1) * yz
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VGL(3,n) = pows(b-1,2) * xz
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VGL(4,n) = pows(c-1,3) * xy
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vgl(5,n) = &
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VGL(5,n) = &
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(da-1.d0) * pows(a-2,1) * yz + &
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(db-1.d0) * pows(b-2,2) * xz + &
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(dc-1.d0) * pows(c-2,3) * xy
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@ -4378,7 +4378,7 @@ integer function qmckl_compute_ao_vgl_f(context, &
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double precision :: e_coord(3), n_coord(3)
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integer*8 :: n_poly
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integer :: l, il, k
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integer :: l, il, k, m, n
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integer*8 :: ipoint, inucl, ishell
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integer*8 :: ishell_start, ishell_end
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integer :: lstart(0:20)
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@ -4388,25 +4388,45 @@ integer function qmckl_compute_ao_vgl_f(context, &
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double precision, allocatable :: poly_vgl(:,:)
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integer , allocatable :: powers(:,:)
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integer , allocatable :: kil(:), knucl(:), kshell(:)
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allocate(poly_vgl(5,ao_num), powers(3,ao_num))
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allocate(poly_vgl(8,ao_num), powers(8,ao_num))
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allocate(kil(ao_num), kshell(ao_num), knucl(nucl_num+1))
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! Pre-computed data
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do l=0,20
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lstart(l) = l*(l+1)*(l+2)/6 +1
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k=1
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do inucl=1,nucl_num
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knucl(inucl) = k
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ishell_start = nucleus_index(inucl) + 1
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ishell_end = nucleus_index(inucl) + nucleus_shell_num(inucl)
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do ishell = ishell_start, ishell_end
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l = shell_ang_mom(ishell)
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m = l*(l+1)*(l+2)/6 +1
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n = (l+1)*(l+2)*(l+3)/6
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do il = m, n
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kil(k) = il
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kshell(k) = ishell
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k = k+1
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end do
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end do
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end do
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knucl(nucl_num+1) = ao_num+1
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info = QMCKL_SUCCESS
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! Don't compute polynomials when the radial part is zero.
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! TODO : Use numerical precision here
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cutoff = -dlog(1.d-15)
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cutoff = -dlog(1.d-12)
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do ipoint = 1, point_num
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e_coord(1) = coord(ipoint,1)
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e_coord(2) = coord(ipoint,2)
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e_coord(3) = coord(ipoint,3)
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k=1
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! Express the radial part in the AO basis
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do inucl=1,nucl_num
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n_coord(1) = nucl_coord(inucl,1)
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n_coord(2) = nucl_coord(inucl,2)
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@ -4417,62 +4437,50 @@ integer function qmckl_compute_ao_vgl_f(context, &
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y = e_coord(2) - n_coord(2)
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z = e_coord(3) - n_coord(3)
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r2 = x*x + z*z + z*z
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r2 = x*x + y*y + z*z
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if (r2 > cutoff*nucleus_range(inucl)) then
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do k = knucl(inucl), knucl(inucl+1)-1
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ao_vgl(k,ipoint,1) = 0.d0
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ao_vgl(k,ipoint,2) = 0.d0
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ao_vgl(k,ipoint,3) = 0.d0
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ao_vgl(k,ipoint,4) = 0.d0
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ao_vgl(k,ipoint,5) = 0.d0
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end do
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cycle
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end if
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! Compute polynomials
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info = qmckl_ao_polynomial_vgl_f(context, e_coord, n_coord, &
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nucleus_max_ang_mom(inucl), n_poly, powers, 3_8, &
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poly_vgl, 5_8)
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nucleus_max_ang_mom(inucl), n_poly, powers, 8_8, poly_vgl, 8_8)
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! Loop over shells
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ishell_start = nucleus_index(inucl) + 1
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ishell_end = nucleus_index(inucl) + nucleus_shell_num(inucl)
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do ishell = ishell_start, ishell_end
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l = shell_ang_mom(ishell)
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do il = lstart(l), lstart(l+1)-1
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! Value
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ao_vgl(k,ipoint,1) = &
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poly_vgl(1,il) * shell_vgl(ishell,ipoint,1) * ao_factor(k)
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do k = knucl(inucl), knucl(inucl+1)-1
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y = shell_vgl(kshell(k),ipoint,1) * ao_factor(k)
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! Grad_x
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ao_vgl(k,ipoint,2) = ( &
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poly_vgl(2,il) * shell_vgl(ishell,ipoint,1) + &
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poly_vgl(1,il) * shell_vgl(ishell,ipoint,2) &
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) * ao_factor(k)
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ao_vgl(k,ipoint,1) = y * poly_vgl(1,kil(k))
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ao_vgl(k,ipoint,2) = y * poly_vgl(2,kil(k))
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ao_vgl(k,ipoint,3) = y * poly_vgl(3,kil(k))
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ao_vgl(k,ipoint,4) = y * poly_vgl(4,kil(k))
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ao_vgl(k,ipoint,5) = y * poly_vgl(5,kil(k))
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! Grad_y
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ao_vgl(k,ipoint,3) = ( &
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poly_vgl(3,il) * shell_vgl(ishell,ipoint,1) + &
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poly_vgl(1,il) * shell_vgl(ishell,ipoint,3) &
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) * ao_factor(k)
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x = poly_vgl(1,kil(k)) * ao_factor(k)
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! Grad_z
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ao_vgl(k,ipoint,4) = ( &
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poly_vgl(4,il) * shell_vgl(ishell,ipoint,1) + &
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poly_vgl(1,il) * shell_vgl(ishell,ipoint,4) &
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) * ao_factor(k)
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ao_vgl(k,ipoint,2) = ao_vgl(k,ipoint,2) + x * shell_vgl(kshell(k),ipoint,2)
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ao_vgl(k,ipoint,3) = ao_vgl(k,ipoint,3) + x * shell_vgl(kshell(k),ipoint,3)
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ao_vgl(k,ipoint,4) = ao_vgl(k,ipoint,4) + x * shell_vgl(kshell(k),ipoint,4)
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ao_vgl(k,ipoint,5) = ao_vgl(k,ipoint,5) + x * shell_vgl(kshell(k),ipoint,5)
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! Lapl_z
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ao_vgl(k,ipoint,5) = ( &
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poly_vgl(5,il) * shell_vgl(ishell,ipoint,1) + &
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poly_vgl(1,il) * shell_vgl(ishell,ipoint,5) + &
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2.d0 * ( &
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poly_vgl(2,il) * shell_vgl(ishell,ipoint,2) + &
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poly_vgl(3,il) * shell_vgl(ishell,ipoint,3) + &
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poly_vgl(4,il) * shell_vgl(ishell,ipoint,4) ) &
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) * ao_factor(k)
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k = k+1
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end do
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ao_vgl(k,ipoint,5) = ao_vgl(k,ipoint,5) + &
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(ao_factor(k) + ao_factor(k)) * (&
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poly_vgl(2,kil(k)) * shell_vgl(kshell(k),ipoint,2) + &
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poly_vgl(3,kil(k)) * shell_vgl(kshell(k),ipoint,3) + &
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poly_vgl(4,kil(k)) * shell_vgl(kshell(k),ipoint,4) )
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end do
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end do
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end do
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deallocate(poly_vgl, powers)
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deallocate(poly_vgl, powers, kshell, kil, knucl)
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end function qmckl_compute_ao_vgl_f
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#+end_src
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