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corrected the laplacians of aos
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@ -193,8 +193,8 @@ subroutine give_all_aos_and_grad_and_lapl_at_r(r,aos_array,aos_grad_array,aos_la
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END_DOC
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double precision, intent(in) :: r(3)
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double precision, intent(out) :: aos_array(ao_num)
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double precision, intent(out) :: aos_grad_array(ao_num,3)
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double precision, intent(out) :: aos_lapl_array(ao_num,3)
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double precision, intent(out) :: aos_grad_array(3,ao_num)
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double precision, intent(out) :: aos_lapl_array(3,ao_num)
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integer :: power_ao(3)
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integer :: i,j,k,l,m
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@ -215,13 +215,13 @@ subroutine give_all_aos_and_grad_and_lapl_at_r(r,aos_array,aos_grad_array,aos_la
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do j = 1,Nucl_N_Aos(i)
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k = Nucl_Aos_transposed(j,i) ! index of the ao in the ordered format
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aos_array(k) = 0.d0
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aos_grad_array(k,1) = 0.d0
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aos_grad_array(k,2) = 0.d0
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aos_grad_array(k,3) = 0.d0
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aos_grad_array(1,k) = 0.d0
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aos_grad_array(2,k) = 0.d0
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aos_grad_array(3,k) = 0.d0
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aos_lapl_array(k,1) = 0.d0
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aos_lapl_array(k,2) = 0.d0
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aos_lapl_array(k,3) = 0.d0
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aos_lapl_array(1,k) = 0.d0
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aos_lapl_array(2,k) = 0.d0
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aos_lapl_array(3,k) = 0.d0
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power_ao(1:3)= ao_power_ordered_transp_per_nucl(1:3,j,i)
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dx2 = dx**power_ao(1)
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@ -238,7 +238,12 @@ subroutine give_all_aos_and_grad_and_lapl_at_r(r,aos_array,aos_grad_array,aos_la
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else
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dx3 = 0.d0
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endif
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dx4 = dble((2 * power_ao(1) + 1)) * dx**(power_ao(1))
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if(power_ao(1) .ge. 1)then
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dx4 = dble((2 * power_ao(1) + 1)) * dx**(power_ao(1))
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else
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dx4 = dble((power_ao(1) + 1)) * dx**(power_ao(1))
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endif
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dx5 = dx**(power_ao(1)+2)
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if(power_ao(2) .ne. 0)then
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@ -252,7 +257,13 @@ subroutine give_all_aos_and_grad_and_lapl_at_r(r,aos_array,aos_grad_array,aos_la
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else
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dy3 = 0.d0
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endif
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dy4 = dble((2 * power_ao(2) + 1)) * dy**(power_ao(2))
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if(power_ao(2) .ge. 1)then
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dy4 = dble((2 * power_ao(2) + 1)) * dy**(power_ao(2))
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else
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dy4 = dble((power_ao(2) + 1)) * dy**(power_ao(2))
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endif
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dy5 = dy**(power_ao(2)+2)
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@ -267,7 +278,13 @@ subroutine give_all_aos_and_grad_and_lapl_at_r(r,aos_array,aos_grad_array,aos_la
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else
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dz3 = 0.d0
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endif
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dz4 = dble((2 * power_ao(3) + 1)) * dz**(power_ao(3))
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if(power_ao(3) .ge. 1)then
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dz4 = dble((2 * power_ao(3) + 1)) * dz**(power_ao(3))
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else
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dz4 = dble((power_ao(3) + 1)) * dz**(power_ao(3))
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endif
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dz5 = dz**(power_ao(3)+2)
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@ -283,13 +300,13 @@ subroutine give_all_aos_and_grad_and_lapl_at_r(r,aos_array,aos_grad_array,aos_la
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enddo
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aos_array(k) = accu_1 * dx2 * dy2 * dz2
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aos_grad_array(k,1) = accu_1 * dx1 * dy2 * dz2- 2.d0 * dx2 * dx * dy2 * dz2 * accu_2
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aos_grad_array(k,2) = accu_1 * dx2 * dy1 * dz2- 2.d0 * dx2 * dy2 * dy * dz2 * accu_2
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aos_grad_array(k,3) = accu_1 * dx2 * dy2 * dz1- 2.d0 * dx2 * dy2 * dz2 * dz * accu_2
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aos_grad_array(1,k) = accu_1 * dx1 * dy2 * dz2- 2.d0 * dx2 * dx * dy2 * dz2 * accu_2
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aos_grad_array(2,k) = accu_1 * dx2 * dy1 * dz2- 2.d0 * dx2 * dy2 * dy * dz2 * accu_2
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aos_grad_array(3,k) = accu_1 * dx2 * dy2 * dz1- 2.d0 * dx2 * dy2 * dz2 * dz * accu_2
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aos_lapl_array(k,1) = accu_1 * dx3 * dy2 * dz2- 2.d0 * dx4 * dy2 * dz2* accu_2 +4.d0 * dx5 *dy2 * dz2* accu_3
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aos_lapl_array(k,2) = accu_1 * dx2 * dy3 * dz2- 2.d0 * dx2 * dy4 * dz2* accu_2 +4.d0 * dx2 *dy5 * dz2* accu_3
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aos_lapl_array(k,3) = accu_1 * dx2 * dy2 * dz3- 2.d0 * dx2 * dy2 * dz4* accu_2 +4.d0 * dx2 *dy2 * dz5* accu_3
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aos_lapl_array(1,k) = accu_1 * dx3 * dy2 * dz2- 2.d0 * dx4 * dy2 * dz2* accu_2 +4.d0 * dx5 *dy2 * dz2* accu_3
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aos_lapl_array(2,k) = accu_1 * dx2 * dy3 * dz2- 2.d0 * dx2 * dy4 * dz2* accu_2 +4.d0 * dx2 *dy5 * dz2* accu_3
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aos_lapl_array(3,k) = accu_1 * dx2 * dy2 * dz3- 2.d0 * dx2 * dy2 * dz4* accu_2 +4.d0 * dx2 *dy2 * dz5* accu_3
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enddo
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enddo
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