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Initialize ao_vgl to zero
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@ -3349,15 +3349,15 @@ qmckl_ao_gaussian_vgl(const qmckl_context context,
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integer function qmckl_ao_gaussian_vgl_f(context, X, R, n, A, VGL, ldv) result(info)
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use qmckl
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implicit none
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integer*8 , intent(in) :: context
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real*8 , intent(in) :: X(3), R(3)
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integer*8 , intent(in) :: n
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real*8 , intent(in) :: A(n)
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real*8 , intent(out) :: VGL(ldv,5)
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integer*8 , intent(in) :: ldv
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integer*8 , intent(in) :: context
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double precision , intent(in) :: X(3), R(3)
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integer*8 , intent(in) :: n
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double precision , intent(in) :: A(n)
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double precision , intent(out) :: VGL(ldv,5)
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integer*8 , intent(in) :: ldv
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integer*8 :: i,j
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real*8 :: Y(3), r2, t, u, v
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double precision :: Y(3), r2, t, u, v
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info = QMCKL_SUCCESS
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@ -4626,19 +4626,19 @@ integer function qmckl_ao_polynomial_vgl_doc_f (context, &
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X, R, lmax, n, L, ldl, VGL, ldv) result(info)
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use qmckl
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implicit none
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integer*8 , intent(in) :: context
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real*8 , intent(in) :: X(3), R(3)
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integer , intent(in) :: lmax
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integer*8 , intent(out) :: n
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integer , intent(out) :: L(ldl,(lmax+1)*(lmax+2)*(lmax+3)/6)
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integer*8 , intent(in) :: ldl
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real*8 , intent(out) :: VGL(ldv,(lmax+1)*(lmax+2)*(lmax+3)/6)
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integer*8 , intent(in) :: ldv
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integer*8, intent(in) :: context
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double precision, intent(in) :: X(3), R(3)
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integer, intent(in) :: lmax
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integer*8, intent(out) :: n
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integer, intent(out) :: L(ldl,(lmax+1)*(lmax+2)*(lmax+3)/6)
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integer*8, intent(in) :: ldl
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double precision, intent(out) :: VGL(ldv,(lmax+1)*(lmax+2)*(lmax+3)/6)
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integer*8, intent(in) :: ldv
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integer*8 :: i,j
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integer :: a,b,c,d
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real*8 :: Y(3)
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real*8 :: pows(-2:lmax,3)
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double precision :: Y(3)
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double precision :: pows(-2:lmax,3)
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double precision :: xy, yz, xz
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double precision :: da, db, dc, dd
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@ -4671,8 +4671,13 @@ integer function qmckl_ao_polynomial_vgl_doc_f (context, &
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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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l(1:3,1) = 0
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VGL(2,1) = 0.d0
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VGL(3,1) = 0.d0
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VGL(4,1) = 0.d0
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VGL(5,1) = 0.d0
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l(1,1) = 0
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l(2,1) = 0
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l(3,1) = 0
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n=1
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else if (lmax > 0) then
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pows(-2:0,1:3) = 1.d0
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@ -4683,23 +4688,19 @@ integer function qmckl_ao_polynomial_vgl_doc_f (context, &
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end do
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VGL(1:5,1:4) = 0.d0
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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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l (1,2) = 1
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VGL(1,1) = 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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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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l (1:3,1:4) = 0
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l (1,2) = 1
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l (2,3) = 1
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l (3,4) = 1
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n=4
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endif
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@ -6422,6 +6423,7 @@ integer function qmckl_compute_ao_vgl_doc_f(context, &
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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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ao_vgl(:,:,ipoint) = 0.d0
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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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