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working on aos debug
This commit is contained in:
Abdallah Ammar
parent
bd8d45b99b
commit
2a8b9e544b
@ -31,12 +31,14 @@ subroutine print_aos()
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integer :: i, ipoint
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double precision :: r(3)
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double precision :: ao_val, ao_der(3), ao_lap
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double precision :: mo_val, mo_der(3), mo_lap
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PROVIDE final_grid_points aos_in_r_array aos_grad_in_r_array aos_lapl_in_r_array
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write(1000, *) n_points_final_grid
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do ipoint = 1, n_points_final_grid
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r(:) = final_grid_points(:,ipoint)
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print*, r
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write(1000, '(3(f15.7, 3X))') r
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enddo
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do ipoint = 1, n_points_final_grid
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@ -45,7 +47,17 @@ subroutine print_aos()
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ao_val = aos_in_r_array (i,ipoint)
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ao_der(:) = aos_grad_in_r_array(i,ipoint,:)
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ao_lap = aos_lapl_in_r_array(1,i,ipoint) + aos_lapl_in_r_array(2,i,ipoint) + aos_lapl_in_r_array(3,i,ipoint)
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write(*, '(5(f15.7, 3X))') ao_val, ao_der, ao_lap
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write(1010, '(5(f15.7, 3X))') ao_val, ao_der, ao_lap
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enddo
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enddo
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do ipoint = 1, n_points_final_grid
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r(:) = final_grid_points(:,ipoint)
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do i = 1, mo_num
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mo_val = mos_in_r_array (i,ipoint)
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mo_der(:) = mos_grad_in_r_array(i,ipoint,:)
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mo_lap = mos_lapl_in_r_array(i,ipoint,1) + mos_lapl_in_r_array(i,ipoint,2) + mos_lapl_in_r_array(i,ipoint,3)
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write(2010, '(5(f15.7, 3X))') mo_val, mo_der, mo_lap
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enddo
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enddo
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@ -1,29 +1,35 @@
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double precision function ao_value(i,r)
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implicit none
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BEGIN_DOC
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! Returns the value of the i-th ao at point $\textbf{r}$
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END_DOC
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double precision, intent(in) :: r(3)
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integer, intent(in) :: i
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integer :: m,num_ao
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! ---
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double precision function ao_value(i, r)
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BEGIN_DOC
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! Returns the value of the i-th ao at point $\textbf{r}$
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END_DOC
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implicit none
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integer, intent(in) :: i
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double precision, intent(in) :: r(3)
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integer :: m, num_ao
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integer :: power_ao(3)
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double precision :: center_ao(3)
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double precision :: beta
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integer :: power_ao(3)
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double precision :: accu,dx,dy,dz,r2
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double precision :: accu, dx, dy, dz, r2
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num_ao = ao_nucl(i)
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power_ao(1:3)= ao_power(i,1:3)
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power_ao(1:3) = ao_power(i,1:3)
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center_ao(1:3) = nucl_coord(num_ao,1:3)
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dx = (r(1) - center_ao(1))
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dy = (r(2) - center_ao(2))
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dz = (r(3) - center_ao(3))
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dx = r(1) - center_ao(1)
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dy = r(2) - center_ao(2)
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dz = r(3) - center_ao(3)
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r2 = dx*dx + dy*dy + dz*dz
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dx = dx**power_ao(1)
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dy = dy**power_ao(2)
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dz = dz**power_ao(3)
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accu = 0.d0
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do m=1,ao_prim_num(i)
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do m = 1, ao_prim_num(i)
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beta = ao_expo_ordered_transp(m,i)
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accu += ao_coef_normalized_ordered_transp(m,i) * dexp(-beta*r2)
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enddo
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@ -32,33 +38,36 @@ double precision function ao_value(i,r)
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end
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double precision function primitive_value(i,j,r)
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implicit none
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BEGIN_DOC
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! Returns the value of the j-th primitive of the i-th |AO| at point $\textbf{r}
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! **without the coefficient**
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END_DOC
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double precision, intent(in) :: r(3)
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integer, intent(in) :: i,j
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double precision function primitive_value(i, j, r)
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integer :: m,num_ao
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BEGIN_DOC
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! Returns the value of the j-th primitive of the i-th |AO| at point $\textbf{r}
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! **without the coefficient**
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END_DOC
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implicit none
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integer, intent(in) :: i, j
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double precision, intent(in) :: r(3)
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integer :: m, num_ao
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integer :: power_ao(3)
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double precision :: center_ao(3)
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double precision :: beta
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integer :: power_ao(3)
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double precision :: accu,dx,dy,dz,r2
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double precision :: accu, dx, dy, dz, r2
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num_ao = ao_nucl(i)
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power_ao(1:3)= ao_power(i,1:3)
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center_ao(1:3) = nucl_coord(num_ao,1:3)
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dx = (r(1) - center_ao(1))
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dy = (r(2) - center_ao(2))
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dz = (r(3) - center_ao(3))
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dx = r(1) - center_ao(1)
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dy = r(2) - center_ao(2)
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dz = r(3) - center_ao(3)
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r2 = dx*dx + dy*dy + dz*dz
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dx = dx**power_ao(1)
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dy = dy**power_ao(2)
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dz = dz**power_ao(3)
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accu = 0.d0
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m=j
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m = j
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beta = ao_expo_ordered_transp(m,i)
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accu += dexp(-beta*r2)
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primitive_value = accu * dx * dy * dz
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@ -104,9 +113,9 @@ subroutine give_all_aos_at_r(r, tmp_array)
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dz2 = dz**p_ao(3)
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tmp_array(k) = 0.d0
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do l = 1,ao_prim_num(k)
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do l = 1, ao_prim_num(k)
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beta = ao_expo_ordered_transp_per_nucl(l,j,i)
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if(dabs(beta*r2).gt.40.d0) cycle
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if(beta*r2.gt.50.d0) cycle
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tmp_array(k) += ao_coef_normalized_ordered_transp_per_nucl(l,j,i) * dexp(-beta*r2)
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enddo
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@ -120,116 +129,138 @@ end
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! ---
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subroutine give_all_aos_and_grad_at_r(r,aos_array,aos_grad_array)
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implicit none
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subroutine give_all_aos_and_grad_at_r(r, aos_array, aos_grad_array)
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BEGIN_DOC
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! input : r(1) ==> r(1) = x, r(2) = y, r(3) = z
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!
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! output :
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!
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! * aos_array(i) = ao(i) evaluated at ro
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! * aos_grad_array(1,i) = gradient X of the ao(i) evaluated at $\textbf{r}$
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!
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!
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! input : r(1) ==> r(1) = x, r(2) = y, r(3) = z
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!
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! output :
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!
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! * aos_array(i) = ao(i) evaluated at ro
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! * aos_grad_array(1,i) = gradient X of the ao(i) evaluated at $\textbf{r}$
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!
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END_DOC
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implicit none
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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(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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double precision :: dx,dy,dz,r2
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double precision :: dx2,dy2,dz2
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double precision :: dx1,dy1,dz1
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integer :: i, j, k, l, m
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double precision :: dx, dy, dz, r2
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double precision :: dx1, dy1, dz1
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double precision :: dx2, dy2, dz2
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double precision :: center_ao(3)
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double precision :: beta,accu_1,accu_2,contrib
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double precision :: beta, accu_1, accu_2, contrib
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do i = 1, nucl_num
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center_ao(1:3) = nucl_coord(i,1:3)
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dx = (r(1) - center_ao(1))
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dy = (r(2) - center_ao(2))
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dz = (r(3) - center_ao(3))
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dx = r(1) - center_ao(1)
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dy = r(2) - center_ao(2)
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dz = r(3) - center_ao(3)
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r2 = dx*dx + dy*dy + dz*dz
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do j = 1,Nucl_N_Aos(i)
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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(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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power_ao(1:3)= ao_power_ordered_transp_per_nucl(1:3,j,i)
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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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dy2 = dy**power_ao(2)
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dz2 = dz**power_ao(3)
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if(power_ao(1) .ne. 0)then
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dx1 = dble(power_ao(1)) * dx**(power_ao(1)-1)
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else
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dx1 = 0.d0
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if(power_ao(1) .ne. 0) then
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dx1 = dble(power_ao(1)) * dx**(power_ao(1)-1)
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endif
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if(power_ao(2) .ne. 0)then
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dy1 = dble(power_ao(2)) * dy**(power_ao(2)-1)
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else
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dy1 = 0.d0
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if(power_ao(2) .ne. 0) then
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dy1 = dble(power_ao(2)) * dy**(power_ao(2)-1)
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endif
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if(power_ao(3) .ne. 0)then
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dz1 = dble(power_ao(3)) * dz**(power_ao(3)-1)
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else
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dz1 = 0.d0
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if(power_ao(3) .ne. 0) then
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dz1 = dble(power_ao(3)) * dz**(power_ao(3)-1)
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endif
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accu_1 = 0.d0
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accu_2 = 0.d0
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do l = 1,ao_prim_num(k)
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do l = 1, ao_prim_num(k)
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beta = ao_expo_ordered_transp_per_nucl(l,j,i)
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contrib = 0.d0
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if(beta*r2.gt.50.d0)cycle
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if(beta*r2.gt.50.d0) cycle
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contrib = ao_coef_normalized_ordered_transp_per_nucl(l,j,i) * dexp(-beta*r2)
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accu_1 += contrib
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accu_2 += contrib * beta
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enddo
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aos_array(k) = accu_1 * dx2 * dy2 * dz2
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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_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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enddo
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enddo
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end
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! ---
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subroutine give_all_aos_and_grad_and_lapl_at_r(r, aos_array, aos_grad_array, aos_lapl_array)
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subroutine give_all_aos_and_grad_and_lapl_at_r(r,aos_array,aos_grad_array,aos_lapl_array)
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implicit none
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BEGIN_DOC
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! input : r(1) ==> r(1) = x, r(2) = y, r(3) = z
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!
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! output :
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!
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! * aos_array(i) = ao(i) evaluated at $\textbf{r}$
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! * aos_grad_array(1,i) = $\nabla_x$ of the ao(i) evaluated at $\textbf{r}$
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!
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! input : r(1) ==> r(1) = x, r(2) = y, r(3) = z
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!
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! output :
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!
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! * aos_array(i) = ao(i) evaluated at $\textbf{r}$
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! * aos_grad_array(1,i) = $\nabla_x$ of the ao(i) evaluated at $\textbf{r}$
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!
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END_DOC
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implicit none
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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(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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double precision :: dx,dy,dz,r2
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double precision :: dx2,dy2,dz2
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double precision :: dx1,dy1,dz1
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double precision :: dx3,dy3,dz3
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double precision :: dx4,dy4,dz4
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double precision :: dx5,dy5,dz5
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integer :: i, j, k, l, m
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double precision :: dx, dy, dz, r2
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double precision :: dx1, dy1, dz1
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double precision :: dx2, dy2, dz2
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double precision :: dx3, dy3, dz3
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double precision :: dx4, dy4, dz4
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double precision :: dx5, dy5, dz5
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double precision :: center_ao(3)
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double precision :: beta,accu_1,accu_2,accu_3,contrib
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double precision :: beta, accu_1, accu_2, accu_3, contrib
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do i = 1, nucl_num
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center_ao(1:3) = nucl_coord(i,1:3)
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dx = (r(1) - center_ao(1))
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dy = (r(2) - center_ao(2))
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dz = (r(3) - center_ao(3))
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dx = r(1) - center_ao(1)
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dy = r(2) - center_ao(2)
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dz = r(3) - center_ao(3)
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r2 = dx*dx + dy*dy + dz*dz
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do j = 1,Nucl_N_Aos(i)
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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(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(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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@ -238,18 +269,20 @@ subroutine give_all_aos_and_grad_and_lapl_at_r(r,aos_array,aos_grad_array,aos_la
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dx2 = dx**power_ao(1)
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dy2 = dy**power_ao(2)
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dz2 = dz**power_ao(3)
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if(power_ao(1) .ne. 0)then
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dx1 = dble(power_ao(1)) * dx**(power_ao(1)-1)
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else
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! ---
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dx1 = 0.d0
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if(power_ao(1) .ne. 0) then
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dx1 = dble(power_ao(1)) * dx**(power_ao(1)-1)
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endif
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! For the Laplacian
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if(power_ao(1) .ge. 2)then
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dx3 = dble(power_ao(1)) * dble((power_ao(1)-1)) * dx**(power_ao(1)-2)
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else
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dx3 = 0.d0
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if(power_ao(1) .ge. 2) then
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dx3 = dble(power_ao(1)) * dble((power_ao(1)-1)) * dx**(power_ao(1)-2)
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endif
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if(power_ao(1) .ge. 1)then
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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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@ -257,19 +290,19 @@ subroutine give_all_aos_and_grad_and_lapl_at_r(r,aos_array,aos_grad_array,aos_la
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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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dy1 = dble(power_ao(2)) * dy**(power_ao(2)-1)
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else
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! ---
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dy1 = 0.d0
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endif
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! For the Laplacian
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if(power_ao(2) .ge. 2)then
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dy3 = dble(power_ao(2)) * dble((power_ao(2)-1)) * dy**(power_ao(2)-2)
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else
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dy3 = 0.d0
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if(power_ao(2) .ne. 0) then
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dy1 = dble(power_ao(2)) * dy**(power_ao(2)-1)
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endif
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if(power_ao(2) .ge. 1)then
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dy3 = 0.d0
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if(power_ao(2) .ge. 2) then
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dy3 = dble(power_ao(2)) * dble((power_ao(2)-1)) * dy**(power_ao(2)-2)
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endif
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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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@ -277,20 +310,19 @@ subroutine give_all_aos_and_grad_and_lapl_at_r(r,aos_array,aos_grad_array,aos_la
|
||||
|
||||
dy5 = dy**(power_ao(2)+2)
|
||||
|
||||
! ---
|
||||
|
||||
if(power_ao(3) .ne. 0)then
|
||||
dz1 = dble(power_ao(3)) * dz**(power_ao(3)-1)
|
||||
else
|
||||
dz1 = 0.d0
|
||||
endif
|
||||
! For the Laplacian
|
||||
if(power_ao(3) .ge. 2)then
|
||||
dz3 = dble(power_ao(3)) * dble((power_ao(3)-1)) * dz**(power_ao(3)-2)
|
||||
else
|
||||
dz3 = 0.d0
|
||||
if(power_ao(3) .ne. 0) then
|
||||
dz1 = dble(power_ao(3)) * dz**(power_ao(3)-1)
|
||||
endif
|
||||
|
||||
if(power_ao(3) .ge. 1)then
|
||||
dz3 = 0.d0
|
||||
if(power_ao(3) .ge. 2) then
|
||||
dz3 = dble(power_ao(3)) * dble((power_ao(3)-1)) * dz**(power_ao(3)-2)
|
||||
endif
|
||||
|
||||
if(power_ao(3) .ge. 1) then
|
||||
dz4 = dble((2 * power_ao(3) + 1)) * dz**(power_ao(3))
|
||||
else
|
||||
dz4 = dble((power_ao(3) + 1)) * dz**(power_ao(3))
|
||||
@ -298,29 +330,31 @@ subroutine give_all_aos_and_grad_and_lapl_at_r(r,aos_array,aos_grad_array,aos_la
|
||||
|
||||
dz5 = dz**(power_ao(3)+2)
|
||||
|
||||
! ---
|
||||
|
||||
accu_1 = 0.d0
|
||||
accu_2 = 0.d0
|
||||
accu_3 = 0.d0
|
||||
do l = 1,ao_prim_num(k)
|
||||
beta = ao_expo_ordered_transp_per_nucl(l,j,i)
|
||||
if(beta*r2.gt.50.d0) cycle
|
||||
contrib = ao_coef_normalized_ordered_transp_per_nucl(l,j,i) * dexp(-beta*r2)
|
||||
accu_1 += contrib
|
||||
accu_2 += contrib * beta
|
||||
accu_3 += contrib * beta**2
|
||||
enddo
|
||||
|
||||
aos_array(k) = accu_1 * dx2 * dy2 * dz2
|
||||
|
||||
aos_grad_array(1,k) = accu_1 * dx1 * dy2 * dz2- 2.d0 * dx2 * dx * dy2 * dz2 * accu_2
|
||||
aos_grad_array(2,k) = accu_1 * dx2 * dy1 * dz2- 2.d0 * dx2 * dy2 * dy * dz2 * accu_2
|
||||
aos_grad_array(3,k) = accu_1 * dx2 * dy2 * dz1- 2.d0 * dx2 * dy2 * dz2 * dz * accu_2
|
||||
|
||||
aos_lapl_array(1,k) = accu_1 * dx3 * dy2 * dz2- 2.d0 * dx4 * dy2 * dz2* accu_2 +4.d0 * dx5 *dy2 * dz2* accu_3
|
||||
aos_lapl_array(2,k) = accu_1 * dx2 * dy3 * dz2- 2.d0 * dx2 * dy4 * dz2* accu_2 +4.d0 * dx2 *dy5 * dz2* accu_3
|
||||
aos_lapl_array(3,k) = accu_1 * dx2 * dy2 * dz3- 2.d0 * dx2 * dy2 * dz4* accu_2 +4.d0 * dx2 *dy2 * dz5* accu_3
|
||||
|
||||
aos_grad_array(1,k) = accu_1 * dx1 * dy2 * dz2 - 2.d0 * dx2 * dx * dy2 * dz2 * accu_2
|
||||
aos_grad_array(2,k) = accu_1 * dx2 * dy1 * dz2 - 2.d0 * dx2 * dy2 * dy * dz2 * accu_2
|
||||
aos_grad_array(3,k) = accu_1 * dx2 * dy2 * dz1 - 2.d0 * dx2 * dy2 * dz2 * dz * accu_2
|
||||
aos_lapl_array(1,k) = accu_1 * dx3 * dy2 * dz2 - 2.d0 * dx4 * dy2 * dz2 * accu_2 + 4.d0 * dx5 * dy2 * dz2 * accu_3
|
||||
aos_lapl_array(2,k) = accu_1 * dx2 * dy3 * dz2 - 2.d0 * dx2 * dy4 * dz2 * accu_2 + 4.d0 * dx2 * dy5 * dz2 * accu_3
|
||||
aos_lapl_array(3,k) = accu_1 * dx2 * dy2 * dz3 - 2.d0 * dx2 * dy2 * dz4 * accu_2 + 4.d0 * dx2 * dy2 * dz5 * accu_3
|
||||
enddo
|
||||
enddo
|
||||
|
||||
end
|
||||
|
||||
! ---
|
||||
|
||||
|
||||
Loading…
Reference in New Issue
Block a user