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clean renaming in ao_cart_basis
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@ -38,42 +38,6 @@ double precision function ao_value(i, r)
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end
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end
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double precision function primitive_value(i, j, r)
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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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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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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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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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end
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! ---
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! ---
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subroutine give_all_aos_at_r(r, tmp_array)
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subroutine give_all_aos_at_r(r, tmp_array)
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@ -22,39 +22,6 @@ BEGIN_PROVIDER [ integer, ao_cart_shell, (ao_cart_num) ]
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enddo
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enddo
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END_PROVIDER
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END_PROVIDER
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BEGIN_PROVIDER [ integer, ao_cart_sphe_num ]
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implicit none
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BEGIN_DOC
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! Number of spherical AOs
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END_DOC
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integer :: n, i
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if (ao_cart_cartesian) then
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ao_cart_sphe_num = ao_cart_num
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else
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ao_cart_sphe_num=0
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do i=1,shell_num
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n = shell_ang_mom(i)
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ao_cart_sphe_num += 2*n+1
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enddo
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endif
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END_PROVIDER
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BEGIN_PROVIDER [ integer, ao_cart_sphe_shell, (ao_cart_sphe_num) ]
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implicit none
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BEGIN_DOC
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! Index of the shell to which the AO corresponds
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END_DOC
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integer :: i, j, k, n
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k=0
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do i=1,shell_num
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n = shell_ang_mom(i)
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do j=-n,n
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k = k+1
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ao_cart_sphe_shell(k) = i
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enddo
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enddo
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END_PROVIDER
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BEGIN_PROVIDER [ integer, ao_cart_first_of_shell, (shell_num) ]
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BEGIN_PROVIDER [ integer, ao_cart_first_of_shell, (shell_num) ]
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implicit none
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implicit none
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BEGIN_DOC
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BEGIN_DOC
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@ -88,7 +55,7 @@ END_PROVIDER
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if (primitives_normalized) then
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if (primitives_normalized) then
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if (ezfio_convention >= 20250211) then
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if (ezfio_convention >= 20250211) then
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! Same primitive normalization factors for all AOs of the same shell, or read from trexio file
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! Same primitive normalization factors for all aos_cart of the same shell, or read from trexio file
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do i=1,ao_cart_num
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do i=1,ao_cart_num
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k=1
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k=1
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@ -165,16 +132,6 @@ END_PROVIDER
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enddo
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enddo
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enddo
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enddo
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, ao_cart_sphe_coef_normalization_factor, (ao_cart_sphe_num) ]
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implicit none
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BEGIN_DOC
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! Normalization factor in spherical AO basis
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END_DOC
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ao_cart_sphe_coef_normalization_factor(:) = 1.d0
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END_PROVIDER
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, ao_cart_coef_normalized_ordered, (ao_cart_num,ao_cart_prim_num_max) ]
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BEGIN_PROVIDER [ double precision, ao_cart_coef_normalized_ordered, (ao_cart_num,ao_cart_prim_num_max) ]
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@ -276,53 +233,53 @@ BEGIN_PROVIDER [ character*(128), l_to_character, (0:7)]
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END_PROVIDER
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END_PROVIDER
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BEGIN_PROVIDER [ integer, Nucl_N_Aos, (nucl_num)]
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BEGIN_PROVIDER [ integer, Nucl_N_aos_cart, (nucl_num)]
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&BEGIN_PROVIDER [ integer, N_AOs_max ]
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&BEGIN_PROVIDER [ integer, N_aos_cart_max ]
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implicit none
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implicit none
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BEGIN_DOC
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BEGIN_DOC
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! Number of |AOs| per atom
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! Number of |aos_cart| per atom
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END_DOC
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END_DOC
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integer :: i
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integer :: i
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Nucl_N_Aos = 0
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Nucl_N_aos_cart = 0
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do i = 1, ao_cart_num
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do i = 1, ao_cart_num
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Nucl_N_Aos(ao_cart_nucl(i)) +=1
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Nucl_N_aos_cart(ao_cart_nucl(i)) +=1
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enddo
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enddo
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N_AOs_max = maxval(Nucl_N_Aos)
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N_aos_cart_max = maxval(Nucl_N_aos_cart)
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END_PROVIDER
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END_PROVIDER
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BEGIN_PROVIDER [ integer, nucl_aos, (nucl_num,N_AOs_max)]
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BEGIN_PROVIDER [ integer, nucl_aos_cart, (nucl_num,N_aos_cart_max)]
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implicit none
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implicit none
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BEGIN_DOC
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BEGIN_DOC
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! List of |AOs| centered on each atom
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! List of |aos_cart| centered on each atom
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END_DOC
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END_DOC
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integer :: i
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integer :: i
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integer, allocatable :: nucl_tmp(:)
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integer, allocatable :: nucl_tmp(:)
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allocate(nucl_tmp(nucl_num))
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allocate(nucl_tmp(nucl_num))
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nucl_tmp = 0
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nucl_tmp = 0
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Nucl_Aos = 0
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Nucl_aos_cart = 0
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do i = 1, ao_cart_num
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do i = 1, ao_cart_num
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nucl_tmp(ao_cart_nucl(i))+=1
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nucl_tmp(ao_cart_nucl(i))+=1
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Nucl_Aos(ao_cart_nucl(i),nucl_tmp(ao_cart_nucl(i))) = i
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Nucl_aos_cart(ao_cart_nucl(i),nucl_tmp(ao_cart_nucl(i))) = i
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enddo
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enddo
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deallocate(nucl_tmp)
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deallocate(nucl_tmp)
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END_PROVIDER
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END_PROVIDER
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BEGIN_PROVIDER [ integer, Nucl_list_shell_Aos, (nucl_num,N_AOs_max)]
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BEGIN_PROVIDER [ integer, Nucl_list_shell_aos_cart, (nucl_num,N_aos_cart_max)]
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&BEGIN_PROVIDER [ integer, Nucl_num_shell_Aos, (nucl_num)]
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&BEGIN_PROVIDER [ integer, Nucl_num_shell_aos_cart, (nucl_num)]
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implicit none
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implicit none
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integer :: i,j,k
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integer :: i,j,k
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BEGIN_DOC
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BEGIN_DOC
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! Index of the shell type |AOs| and of the corresponding |AOs|
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! Index of the shell type |aos_cart| and of the corresponding |aos_cart|
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! By convention, for p,d,f and g |AOs|, we take the index
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! By convention, for p,d,f and g |aos_cart|, we take the index
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! of the |AO| with the the corresponding power in the x axis
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! of the |AO| with the the corresponding power in the x axis
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END_DOC
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END_DOC
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do i = 1, nucl_num
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do i = 1, nucl_num
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Nucl_num_shell_Aos(i) = 0
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Nucl_num_shell_aos_cart(i) = 0
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do j = 1, Nucl_N_Aos(i)
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do j = 1, Nucl_N_aos_cart(i)
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if (ao_cart_power(Nucl_Aos(i,j),1) == ao_cart_l(Nucl_Aos(i,j))) then
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if (ao_cart_power(Nucl_aos_cart(i,j),1) == ao_cart_l(Nucl_aos_cart(i,j))) then
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Nucl_num_shell_Aos(i)+=1
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Nucl_num_shell_aos_cart(i)+=1
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Nucl_list_shell_Aos(i,Nucl_num_shell_Aos(i))=Nucl_Aos(i,j)
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Nucl_list_shell_aos_cart(i,Nucl_num_shell_aos_cart(i))=Nucl_aos_cart(i,j)
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endif
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endif
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enddo
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enddo
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enddo
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enddo
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@ -76,13 +76,13 @@ end
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! ---
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! ---
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subroutine give_all_aos_at_r(r, tmp_array)
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subroutine give_all_aos_cart_at_r(r, tmp_array)
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BEGIN_dOC
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BEGIN_dOC
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!
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!
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! input : r == r(1) = x and so on
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! input : r == r(1) = x and so on
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!
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!
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! output : tmp_array(i) = aos(i) evaluated in $\textbf{r}$
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! output : tmp_array(i) = aos_cart(i) evaluated in $\textbf{r}$
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!
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!
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END_DOC
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END_DOC
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@ -104,9 +104,9 @@ subroutine give_all_aos_at_r(r, tmp_array)
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dz = r(3) - c_ao(3)
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dz = r(3) - c_ao(3)
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r2 = dx*dx + dy*dy + dz*dz
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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_cart(i)
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k = Nucl_Aos_transposed(j,i) ! index of the ao in the ordered format
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k = Nucl_aos_cart_transposed(j,i) ! index of the ao in the ordered format
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p_ao(1:3) = ao_cart_power_ordered_transp_per_nucl(1:3,j,i)
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p_ao(1:3) = ao_cart_power_ordered_transp_per_nucl(1:3,j,i)
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dx2 = dx**p_ao(1)
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dx2 = dx**p_ao(1)
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dy2 = dy**p_ao(2)
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dy2 = dy**p_ao(2)
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@ -129,7 +129,7 @@ end
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! ---
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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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subroutine give_all_aos_cart_and_grad_at_r(r, aos_cart_array, aos_cart_grad_array)
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BEGIN_DOC
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BEGIN_DOC
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!
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!
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@ -137,15 +137,15 @@ subroutine give_all_aos_and_grad_at_r(r, aos_array, aos_grad_array)
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!
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!
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! output :
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! output :
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!
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!
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! * aos_array(i) = ao(i) evaluated at ro
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! * aos_cart_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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! * aos_cart_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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END_DOC
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END_DOC
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implicit none
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implicit none
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double precision, intent(in) :: r(3)
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double precision, intent(in) :: r(3)
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double precision, intent(out) :: aos_array(ao_cart_num)
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double precision, intent(out) :: aos_cart_array(ao_cart_num)
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double precision, intent(out) :: aos_grad_array(3,ao_cart_num)
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double precision, intent(out) :: aos_cart_grad_array(3,ao_cart_num)
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integer :: power_ao(3)
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integer :: power_ao(3)
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integer :: i, j, k, l, m
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integer :: i, j, k, l, m
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@ -164,14 +164,14 @@ subroutine give_all_aos_and_grad_at_r(r, aos_array, aos_grad_array)
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dz = r(3) - center_ao(3)
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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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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_cart(i)
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k = Nucl_Aos_transposed(j,i) ! index of the ao in the ordered format
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k = Nucl_aos_cart_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_cart_array(k) = 0.d0
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aos_grad_array(1,k) = 0.d0
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aos_cart_grad_array(1,k) = 0.d0
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aos_grad_array(2,k) = 0.d0
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aos_cart_grad_array(2,k) = 0.d0
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aos_grad_array(3,k) = 0.d0
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aos_cart_grad_array(3,k) = 0.d0
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power_ao(1:3) = ao_cart_power_ordered_transp_per_nucl(1:3,j,i)
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power_ao(1:3) = ao_cart_power_ordered_transp_per_nucl(1:3,j,i)
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dx2 = dx**power_ao(1)
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dx2 = dx**power_ao(1)
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@ -203,10 +203,10 @@ subroutine give_all_aos_and_grad_at_r(r, aos_array, aos_grad_array)
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accu_2 += contrib * beta
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accu_2 += contrib * beta
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enddo
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enddo
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aos_array(k) = accu_1 * dx2 * dy2 * dz2
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aos_cart_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_cart_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_cart_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_cart_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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enddo
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enddo
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@ -214,7 +214,7 @@ end
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! ---
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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_cart_and_grad_and_lapl_at_r(r, aos_cart_array, aos_cart_grad_array, aos_cart_lapl_array)
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BEGIN_DOC
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BEGIN_DOC
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!
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!
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@ -222,16 +222,16 @@ subroutine give_all_aos_and_grad_and_lapl_at_r(r, aos_array, aos_grad_array, aos
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!
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!
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! output :
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! output :
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!
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!
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! * aos_array(i) = ao(i) evaluated at $\textbf{r}$
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! * aos_cart_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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! * aos_cart_grad_array(1,i) = $\nabla_x$ of the ao(i) evaluated at $\textbf{r}$
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!
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!
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END_DOC
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END_DOC
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implicit none
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implicit none
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double precision, intent(in) :: r(3)
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double precision, intent(in) :: r(3)
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double precision, intent(out) :: aos_array(ao_cart_num)
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double precision, intent(out) :: aos_cart_array(ao_cart_num)
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double precision, intent(out) :: aos_grad_array(3,ao_cart_num)
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double precision, intent(out) :: aos_cart_grad_array(3,ao_cart_num)
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double precision, intent(out) :: aos_lapl_array(3,ao_cart_num)
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double precision, intent(out) :: aos_cart_lapl_array(3,ao_cart_num)
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integer :: power_ao(3)
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integer :: power_ao(3)
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integer :: i, j, k, l, m
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integer :: i, j, k, l, m
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@ -253,17 +253,17 @@ subroutine give_all_aos_and_grad_and_lapl_at_r(r, aos_array, aos_grad_array, aos
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dz = r(3) - center_ao(3)
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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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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_cart(i)
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k = Nucl_Aos_transposed(j,i) ! index of the ao in the ordered format
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k = Nucl_aos_cart_transposed(j,i) ! index of the ao in the ordered format
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|
||||||
aos_array(k) = 0.d0
|
aos_cart_array(k) = 0.d0
|
||||||
aos_grad_array(1,k) = 0.d0
|
aos_cart_grad_array(1,k) = 0.d0
|
||||||
aos_grad_array(2,k) = 0.d0
|
aos_cart_grad_array(2,k) = 0.d0
|
||||||
aos_grad_array(3,k) = 0.d0
|
aos_cart_grad_array(3,k) = 0.d0
|
||||||
aos_lapl_array(1,k) = 0.d0
|
aos_cart_lapl_array(1,k) = 0.d0
|
||||||
aos_lapl_array(2,k) = 0.d0
|
aos_cart_lapl_array(2,k) = 0.d0
|
||||||
aos_lapl_array(3,k) = 0.d0
|
aos_cart_lapl_array(3,k) = 0.d0
|
||||||
|
|
||||||
power_ao(1:3)= ao_cart_power_ordered_transp_per_nucl(1:3,j,i)
|
power_ao(1:3)= ao_cart_power_ordered_transp_per_nucl(1:3,j,i)
|
||||||
dx2 = dx**power_ao(1)
|
dx2 = dx**power_ao(1)
|
||||||
@ -344,13 +344,13 @@ subroutine give_all_aos_and_grad_and_lapl_at_r(r, aos_array, aos_grad_array, aos
|
|||||||
accu_3 += contrib * beta**2
|
accu_3 += contrib * beta**2
|
||||||
enddo
|
enddo
|
||||||
|
|
||||||
aos_array(k) = accu_1 * dx2 * dy2 * dz2
|
aos_cart_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_cart_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_cart_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_cart_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_cart_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_cart_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_cart_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
|
||||||
enddo
|
enddo
|
||||||
|
|
||||||
|
|||||||
@ -1,10 +1,10 @@
|
|||||||
|
|
||||||
! ---
|
! ---
|
||||||
|
|
||||||
BEGIN_PROVIDER [ integer, nucl_aos_transposed, (n_AOs_max,nucl_num)]
|
BEGIN_PROVIDER [ integer, nucl_aos_cart_transposed, (n_aos_cart_max,nucl_num)]
|
||||||
|
|
||||||
BEGIN_DOC
|
BEGIN_DOC
|
||||||
! List of AOs attached on each atom
|
! List of aos_cart attached on each atom
|
||||||
END_DOC
|
END_DOC
|
||||||
|
|
||||||
implicit none
|
implicit none
|
||||||
@ -15,7 +15,7 @@ BEGIN_PROVIDER [ integer, nucl_aos_transposed, (n_AOs_max,nucl_num)]
|
|||||||
nucl_tmp = 0
|
nucl_tmp = 0
|
||||||
do i = 1, ao_cart_num
|
do i = 1, ao_cart_num
|
||||||
nucl_tmp(ao_cart_nucl(i)) += 1
|
nucl_tmp(ao_cart_nucl(i)) += 1
|
||||||
Nucl_Aos_transposed(nucl_tmp(ao_cart_nucl(i)),ao_cart_nucl(i)) = i
|
Nucl_aos_cart_transposed(nucl_tmp(ao_cart_nucl(i)),ao_cart_nucl(i)) = i
|
||||||
enddo
|
enddo
|
||||||
deallocate(nucl_tmp)
|
deallocate(nucl_tmp)
|
||||||
|
|
||||||
@ -23,12 +23,12 @@ END_PROVIDER
|
|||||||
|
|
||||||
! ---
|
! ---
|
||||||
|
|
||||||
BEGIN_PROVIDER [double precision, ao_cart_expo_ordered_transp_per_nucl, (ao_cart_prim_num_max,N_AOs_max,nucl_num) ]
|
BEGIN_PROVIDER [double precision, ao_cart_expo_ordered_transp_per_nucl, (ao_cart_prim_num_max,N_aos_cart_max,nucl_num) ]
|
||||||
implicit none
|
implicit none
|
||||||
integer :: i,j,k,l
|
integer :: i,j,k,l
|
||||||
do i = 1, nucl_num
|
do i = 1, nucl_num
|
||||||
do j = 1,Nucl_N_Aos(i)
|
do j = 1,Nucl_N_aos_cart(i)
|
||||||
k = Nucl_Aos_transposed(j,i)
|
k = Nucl_aos_cart_transposed(j,i)
|
||||||
do l = 1, ao_cart_prim_num(k)
|
do l = 1, ao_cart_prim_num(k)
|
||||||
ao_cart_expo_ordered_transp_per_nucl(l,j,i) = ao_cart_expo_ordered_transp(l,k)
|
ao_cart_expo_ordered_transp_per_nucl(l,j,i) = ao_cart_expo_ordered_transp(l,k)
|
||||||
enddo
|
enddo
|
||||||
@ -38,12 +38,12 @@ BEGIN_PROVIDER [double precision, ao_cart_expo_ordered_transp_per_nucl, (ao_cart
|
|||||||
END_PROVIDER
|
END_PROVIDER
|
||||||
|
|
||||||
|
|
||||||
BEGIN_PROVIDER [ integer, ao_cart_power_ordered_transp_per_nucl, (3,N_AOs_max,nucl_num) ]
|
BEGIN_PROVIDER [ integer, ao_cart_power_ordered_transp_per_nucl, (3,N_aos_cart_max,nucl_num) ]
|
||||||
implicit none
|
implicit none
|
||||||
integer :: i,j,k,l
|
integer :: i,j,k,l
|
||||||
do i = 1, nucl_num
|
do i = 1, nucl_num
|
||||||
do j = 1,Nucl_N_Aos(i)
|
do j = 1,Nucl_N_aos_cart(i)
|
||||||
k = Nucl_Aos_transposed(j,i)
|
k = Nucl_aos_cart_transposed(j,i)
|
||||||
do l = 1, 3
|
do l = 1, 3
|
||||||
ao_cart_power_ordered_transp_per_nucl(l,j,i) = ao_cart_power(k,l)
|
ao_cart_power_ordered_transp_per_nucl(l,j,i) = ao_cart_power(k,l)
|
||||||
enddo
|
enddo
|
||||||
@ -52,12 +52,12 @@ BEGIN_PROVIDER [ integer, ao_cart_power_ordered_transp_per_nucl, (3,N_AOs_max,nu
|
|||||||
|
|
||||||
END_PROVIDER
|
END_PROVIDER
|
||||||
|
|
||||||
BEGIN_PROVIDER [ double precision, ao_cart_coef_normalized_ordered_transp_per_nucl, (ao_cart_prim_num_max,N_AOs_max,nucl_num) ]
|
BEGIN_PROVIDER [ double precision, ao_cart_coef_normalized_ordered_transp_per_nucl, (ao_cart_prim_num_max,N_aos_cart_max,nucl_num) ]
|
||||||
implicit none
|
implicit none
|
||||||
integer :: i,j,k,l
|
integer :: i,j,k,l
|
||||||
do i = 1, nucl_num
|
do i = 1, nucl_num
|
||||||
do j = 1,Nucl_N_Aos(i)
|
do j = 1,Nucl_N_aos_cart(i)
|
||||||
k = Nucl_Aos_transposed(j,i)
|
k = Nucl_aos_cart_transposed(j,i)
|
||||||
do l = 1, ao_cart_prim_num(k)
|
do l = 1, ao_cart_prim_num(k)
|
||||||
ao_cart_coef_normalized_ordered_transp_per_nucl(l,j,i) = ao_cart_coef_normalized_ordered_transp(l,k)
|
ao_cart_coef_normalized_ordered_transp_per_nucl(l,j,i) = ao_cart_coef_normalized_ordered_transp(l,k)
|
||||||
enddo
|
enddo
|
||||||
|
|||||||
@ -11,12 +11,12 @@ BEGIN_PROVIDER [logical, use_cgtos]
|
|||||||
PROVIDE ezfio_filename
|
PROVIDE ezfio_filename
|
||||||
use_cgtos = .False.
|
use_cgtos = .False.
|
||||||
if (mpi_master) then
|
if (mpi_master) then
|
||||||
call ezfio_has_ao_basis_use_cgtos(has)
|
call ezfio_has_ao_cart_basis_use_cgtos(has)
|
||||||
if (has) then
|
if (has) then
|
||||||
! write(6,'(A)') '.. >>>>> [ IO READ: use_cgtos ] <<<<< ..'
|
! write(6,'(A)') '.. >>>>> [ IO READ: use_cgtos ] <<<<< ..'
|
||||||
call ezfio_get_ao_basis_use_cgtos(use_cgtos)
|
call ezfio_get_ao_cart_basis_use_cgtos(use_cgtos)
|
||||||
else
|
else
|
||||||
call ezfio_set_ao_basis_use_cgtos(use_cgtos)
|
call ezfio_set_ao_cart_basis_use_cgtos(use_cgtos)
|
||||||
endif
|
endif
|
||||||
endif
|
endif
|
||||||
IRP_IF MPI_DEBUG
|
IRP_IF MPI_DEBUG
|
||||||
@ -38,22 +38,22 @@ END_PROVIDER
|
|||||||
|
|
||||||
! ---
|
! ---
|
||||||
|
|
||||||
BEGIN_PROVIDER [complex*16, ao_expo_cgtos_ord_transp, (ao_prim_num_max, ao_num)]
|
BEGIN_PROVIDER [complex*16, ao_cart_expo_cgtos_ord_transp, (ao_cart_prim_num_max, ao_cart_num)]
|
||||||
&BEGIN_PROVIDER [double precision, ao_expo_pw_ord_transp, (4, ao_prim_num_max, ao_num)]
|
&BEGIN_PROVIDER [double precision, ao_cart_expo_pw_ord_transp, (4, ao_cart_prim_num_max, ao_cart_num)]
|
||||||
&BEGIN_PROVIDER [double precision, ao_expo_phase_ord_transp, (4, ao_prim_num_max, ao_num)]
|
&BEGIN_PROVIDER [double precision, ao_cart_expo_phase_ord_transp, (4, ao_cart_prim_num_max, ao_cart_num)]
|
||||||
|
|
||||||
implicit none
|
implicit none
|
||||||
|
|
||||||
integer :: i, j, m
|
integer :: i, j, m
|
||||||
|
|
||||||
do j = 1, ao_num
|
do j = 1, ao_cart_num
|
||||||
do i = 1, ao_prim_num_max
|
do i = 1, ao_cart_prim_num_max
|
||||||
|
|
||||||
ao_expo_cgtos_ord_transp(i,j) = ao_expo_cgtos_ord(j,i)
|
ao_cart_expo_cgtos_ord_transp(i,j) = ao_cart_expo_cgtos_ord(j,i)
|
||||||
|
|
||||||
do m = 1, 4
|
do m = 1, 4
|
||||||
ao_expo_pw_ord_transp(m,i,j) = ao_expo_pw_ord(m,j,i)
|
ao_cart_expo_pw_ord_transp(m,i,j) = ao_cart_expo_pw_ord(m,j,i)
|
||||||
ao_expo_phase_ord_transp(m,i,j) = ao_expo_phase_ord(m,j,i)
|
ao_cart_expo_phase_ord_transp(m,i,j) = ao_cart_expo_phase_ord(m,j,i)
|
||||||
enddo
|
enddo
|
||||||
enddo
|
enddo
|
||||||
enddo
|
enddo
|
||||||
@ -62,50 +62,50 @@ END_PROVIDER
|
|||||||
|
|
||||||
! ---
|
! ---
|
||||||
|
|
||||||
BEGIN_PROVIDER [double precision, ao_coef_norm_cgtos_ord, (ao_num, ao_prim_num_max)]
|
BEGIN_PROVIDER [double precision, ao_cart_coef_norm_cgtos_ord, (ao_cart_num, ao_cart_prim_num_max)]
|
||||||
&BEGIN_PROVIDER [complex*16 , ao_expo_cgtos_ord, (ao_num, ao_prim_num_max)]
|
&BEGIN_PROVIDER [complex*16 , ao_cart_expo_cgtos_ord, (ao_cart_num, ao_cart_prim_num_max)]
|
||||||
&BEGIN_PROVIDER [double precision, ao_expo_pw_ord, (4, ao_num, ao_prim_num_max)]
|
&BEGIN_PROVIDER [double precision, ao_cart_expo_pw_ord, (4, ao_cart_num, ao_cart_prim_num_max)]
|
||||||
&BEGIN_PROVIDER [double precision, ao_expo_phase_ord, (4, ao_num, ao_prim_num_max)]
|
&BEGIN_PROVIDER [double precision, ao_cart_expo_phase_ord, (4, ao_cart_num, ao_cart_prim_num_max)]
|
||||||
|
|
||||||
implicit none
|
implicit none
|
||||||
|
|
||||||
integer :: i, j, m
|
integer :: i, j, m
|
||||||
integer :: iorder(ao_prim_num_max)
|
integer :: iorder(ao_cart_prim_num_max)
|
||||||
double precision :: d(ao_prim_num_max,11)
|
double precision :: d(ao_cart_prim_num_max,11)
|
||||||
|
|
||||||
d = 0.d0
|
d = 0.d0
|
||||||
|
|
||||||
do i = 1, ao_num
|
do i = 1, ao_cart_num
|
||||||
|
|
||||||
do j = 1, ao_prim_num(i)
|
do j = 1, ao_cart_prim_num(i)
|
||||||
iorder(j) = j
|
iorder(j) = j
|
||||||
d(j,1) = ao_expo(i,j)
|
d(j,1) = ao_cart_expo(i,j)
|
||||||
d(j,2) = ao_coef_norm_cgtos(i,j)
|
d(j,2) = ao_cart_coef_norm_cgtos(i,j)
|
||||||
d(j,3) = ao_expo_im(i,j)
|
d(j,3) = ao_cart_expo_im(i,j)
|
||||||
|
|
||||||
do m = 1, 3
|
do m = 1, 3
|
||||||
d(j,3+m) = ao_expo_pw(m,i,j)
|
d(j,3+m) = ao_cart_expo_pw(m,i,j)
|
||||||
enddo
|
enddo
|
||||||
d(j,7) = d(j,4) * d(j,4) + d(j,5) * d(j,5) + d(j,6) * d(j,6)
|
d(j,7) = d(j,4) * d(j,4) + d(j,5) * d(j,5) + d(j,6) * d(j,6)
|
||||||
|
|
||||||
do m = 1, 3
|
do m = 1, 3
|
||||||
d(j,7+m) = ao_expo_phase(m,i,j)
|
d(j,7+m) = ao_cart_expo_phase(m,i,j)
|
||||||
enddo
|
enddo
|
||||||
d(j,11) = d(j,8) + d(j,9) + d(j,10)
|
d(j,11) = d(j,8) + d(j,9) + d(j,10)
|
||||||
enddo
|
enddo
|
||||||
|
|
||||||
call dsort(d(1,1), iorder, ao_prim_num(i))
|
call dsort(d(1,1), iorder, ao_cart_prim_num(i))
|
||||||
do j = 2, 11
|
do j = 2, 11
|
||||||
call dset_order(d(1,j), iorder, ao_prim_num(i))
|
call dset_order(d(1,j), iorder, ao_cart_prim_num(i))
|
||||||
enddo
|
enddo
|
||||||
|
|
||||||
do j = 1, ao_prim_num(i)
|
do j = 1, ao_cart_prim_num(i)
|
||||||
ao_expo_cgtos_ord (i,j) = d(j,1) + (0.d0, 1.d0) * d(j,3)
|
ao_cart_expo_cgtos_ord (i,j) = d(j,1) + (0.d0, 1.d0) * d(j,3)
|
||||||
ao_coef_norm_cgtos_ord(i,j) = d(j,2)
|
ao_cart_coef_norm_cgtos_ord(i,j) = d(j,2)
|
||||||
|
|
||||||
do m = 1, 4
|
do m = 1, 4
|
||||||
ao_expo_pw_ord(m,i,j) = d(j,3+m)
|
ao_cart_expo_pw_ord(m,i,j) = d(j,3+m)
|
||||||
ao_expo_phase_ord(m,i,j) = d(j,7+m)
|
ao_cart_expo_phase_ord(m,i,j) = d(j,7+m)
|
||||||
enddo
|
enddo
|
||||||
enddo
|
enddo
|
||||||
enddo
|
enddo
|
||||||
@ -116,15 +116,15 @@ END_PROVIDER
|
|||||||
|
|
||||||
! ---
|
! ---
|
||||||
|
|
||||||
BEGIN_PROVIDER [double precision, ao_coef_cgtos_norm_ord_transp, (ao_prim_num_max, ao_num)]
|
BEGIN_PROVIDER [double precision, ao_cart_coef_cgtos_norm_ord_transp, (ao_cart_prim_num_max, ao_cart_num)]
|
||||||
|
|
||||||
implicit none
|
implicit none
|
||||||
|
|
||||||
integer :: i, j
|
integer :: i, j
|
||||||
|
|
||||||
do j = 1, ao_num
|
do j = 1, ao_cart_num
|
||||||
do i = 1, ao_prim_num_max
|
do i = 1, ao_cart_prim_num_max
|
||||||
ao_coef_cgtos_norm_ord_transp(i,j) = ao_coef_norm_cgtos_ord(j,i)
|
ao_cart_coef_cgtos_norm_ord_transp(i,j) = ao_cart_coef_norm_cgtos_ord(j,i)
|
||||||
enddo
|
enddo
|
||||||
enddo
|
enddo
|
||||||
|
|
||||||
@ -133,7 +133,7 @@ END_PROVIDER
|
|||||||
|
|
||||||
! ---
|
! ---
|
||||||
|
|
||||||
BEGIN_PROVIDER [double precision, ao_coef_norm_cgtos, (ao_num, ao_prim_num_max)]
|
BEGIN_PROVIDER [double precision, ao_cart_coef_norm_cgtos, (ao_cart_num, ao_cart_prim_num_max)]
|
||||||
|
|
||||||
implicit none
|
implicit none
|
||||||
|
|
||||||
@ -146,30 +146,30 @@ BEGIN_PROVIDER [double precision, ao_coef_norm_cgtos, (ao_num, ao_prim_num_max)]
|
|||||||
|
|
||||||
nz = 100
|
nz = 100
|
||||||
|
|
||||||
ao_coef_norm_cgtos = 0.d0
|
ao_cart_coef_norm_cgtos = 0.d0
|
||||||
|
|
||||||
do i = 1, ao_num
|
do i = 1, ao_cart_num
|
||||||
|
|
||||||
ii = ao_nucl(i)
|
ii = ao_cart_nucl(i)
|
||||||
powA(1) = ao_power(i,1)
|
powA(1) = ao_cart_power(i,1)
|
||||||
powA(2) = ao_power(i,2)
|
powA(2) = ao_cart_power(i,2)
|
||||||
powA(3) = ao_power(i,3)
|
powA(3) = ao_cart_power(i,3)
|
||||||
|
|
||||||
if(primitives_normalized) then
|
if(primitives_normalized) then
|
||||||
|
|
||||||
! Normalization of the primitives
|
! Normalization of the primitives
|
||||||
do j = 1, ao_prim_num(i)
|
do j = 1, ao_cart_prim_num(i)
|
||||||
|
|
||||||
expo = ao_expo(i,j) + (0.d0, 1.d0) * ao_expo_im(i,j)
|
expo = ao_cart_expo(i,j) + (0.d0, 1.d0) * ao_cart_expo_im(i,j)
|
||||||
expo_inv = (1.d0, 0.d0) / expo
|
expo_inv = (1.d0, 0.d0) / expo
|
||||||
do m = 1, 3
|
do m = 1, 3
|
||||||
C_Ap(m) = nucl_coord(ii,m)
|
C_Ap(m) = nucl_coord(ii,m)
|
||||||
C_Ae(m) = nucl_coord(ii,m) - (0.d0, 0.5d0) * expo_inv * ao_expo_pw(m,i,j)
|
C_Ae(m) = nucl_coord(ii,m) - (0.d0, 0.5d0) * expo_inv * ao_cart_expo_pw(m,i,j)
|
||||||
enddo
|
enddo
|
||||||
phiA = ao_expo_phase(1,i,j) + ao_expo_phase(2,i,j) + ao_expo_phase(3,i,j)
|
phiA = ao_cart_expo_phase(1,i,j) + ao_cart_expo_phase(2,i,j) + ao_cart_expo_phase(3,i,j)
|
||||||
KA2 = ao_expo_pw(1,i,j) * ao_expo_pw(1,i,j) &
|
KA2 = ao_cart_expo_pw(1,i,j) * ao_cart_expo_pw(1,i,j) &
|
||||||
+ ao_expo_pw(2,i,j) * ao_expo_pw(2,i,j) &
|
+ ao_cart_expo_pw(2,i,j) * ao_cart_expo_pw(2,i,j) &
|
||||||
+ ao_expo_pw(3,i,j) * ao_expo_pw(3,i,j)
|
+ ao_cart_expo_pw(3,i,j) * ao_cart_expo_pw(3,i,j)
|
||||||
|
|
||||||
C1 = zexp(-(0.d0, 2.d0) * phiA - 0.5d0 * expo_inv * KA2)
|
C1 = zexp(-(0.d0, 2.d0) * phiA - 0.5d0 * expo_inv * KA2)
|
||||||
C2 = zexp(-(0.5d0, 0.d0) * real(expo_inv) * KA2)
|
C2 = zexp(-(0.5d0, 0.d0) * real(expo_inv) * KA2)
|
||||||
@ -182,14 +182,14 @@ BEGIN_PROVIDER [double precision, ao_coef_norm_cgtos, (ao_num, ao_prim_num_max)]
|
|||||||
|
|
||||||
norm = 2.d0 * real(C1 * integ1 + C2 * integ2)
|
norm = 2.d0 * real(C1 * integ1 + C2 * integ2)
|
||||||
|
|
||||||
!ao_coef_norm_cgtos(i,j) = 1.d0 / dsqrt(norm)
|
!ao_cart_coef_norm_cgtos(i,j) = 1.d0 / dsqrt(norm)
|
||||||
ao_coef_norm_cgtos(i,j) = ao_coef(i,j) / dsqrt(norm)
|
ao_cart_coef_norm_cgtos(i,j) = ao_cart_coef(i,j) / dsqrt(norm)
|
||||||
enddo
|
enddo
|
||||||
|
|
||||||
else
|
else
|
||||||
|
|
||||||
do j = 1, ao_prim_num(i)
|
do j = 1, ao_cart_prim_num(i)
|
||||||
ao_coef_norm_cgtos(i,j) = ao_coef(i,j)
|
ao_cart_coef_norm_cgtos(i,j) = ao_cart_coef(i,j)
|
||||||
enddo
|
enddo
|
||||||
|
|
||||||
endif ! primitives_normalized
|
endif ! primitives_normalized
|
||||||
|
|||||||
@ -1,19 +0,0 @@
|
|||||||
BEGIN_PROVIDER [ integer, n_pt_max_integrals ]
|
|
||||||
&BEGIN_PROVIDER [ integer, n_pt_max_i_x]
|
|
||||||
implicit none
|
|
||||||
BEGIN_DOC
|
|
||||||
! Number of points used in the numerical integrations.
|
|
||||||
END_DOC
|
|
||||||
integer :: n_pt_sup
|
|
||||||
integer :: prim_power_l_max
|
|
||||||
include 'utils/constants.include.F'
|
|
||||||
prim_power_l_max = maxval(ao_power)
|
|
||||||
n_pt_max_integrals = 24 * prim_power_l_max + 4
|
|
||||||
n_pt_max_i_x = 8 * prim_power_l_max
|
|
||||||
ASSERT (n_pt_max_i_x-1 <= max_dim)
|
|
||||||
if (n_pt_max_i_x-1 > max_dim) then
|
|
||||||
print *, 'Increase max_dim in utils/constants.include.F to ', n_pt_max_i_x-1
|
|
||||||
stop 1
|
|
||||||
endif
|
|
||||||
END_PROVIDER
|
|
||||||
|
|
||||||
@ -1,807 +0,0 @@
|
|||||||
! Spherical to cartesian transformation matrix obtained with
|
|
||||||
! Horton (http://theochem.github.com/horton/, 2015)
|
|
||||||
|
|
||||||
! First index is the index of the cartesian AO, obtained by ao_power_index
|
|
||||||
! Second index is the index of the spherical AO
|
|
||||||
|
|
||||||
BEGIN_PROVIDER [ double precision, cart_to_sphe_0, (1,1) ]
|
|
||||||
&BEGIN_PROVIDER [ double precision, cart_to_sphe_norm_0, (1) ]
|
|
||||||
implicit none
|
|
||||||
BEGIN_DOC
|
|
||||||
! Spherical -> Cartesian Transformation matrix for l=0
|
|
||||||
END_DOC
|
|
||||||
cart_to_sphe_0 = 0.d0
|
|
||||||
|
|
||||||
cart_to_sphe_0 ( 1, 1) = 1.0d0
|
|
||||||
cart_to_sphe_norm_0 (1) = 1.d0
|
|
||||||
END_PROVIDER
|
|
||||||
|
|
||||||
|
|
||||||
BEGIN_PROVIDER [ double precision, cart_to_sphe_1, (3,3) ]
|
|
||||||
&BEGIN_PROVIDER [ double precision, cart_to_sphe_norm_1, (3) ]
|
|
||||||
implicit none
|
|
||||||
BEGIN_DOC
|
|
||||||
! Spherical -> Cartesian Transformation matrix for l=1
|
|
||||||
END_DOC
|
|
||||||
cart_to_sphe_1 = 0.d0
|
|
||||||
|
|
||||||
cart_to_sphe_1 ( 3, 1) = 1.0d0
|
|
||||||
cart_to_sphe_1 ( 1, 2) = 1.0d0
|
|
||||||
cart_to_sphe_1 ( 2, 3) = 1.0d0
|
|
||||||
cart_to_sphe_norm_1 (1) = 1.d0
|
|
||||||
cart_to_sphe_norm_1 (2) = 1.d0
|
|
||||||
cart_to_sphe_norm_1 (3) = 1.d0
|
|
||||||
END_PROVIDER
|
|
||||||
|
|
||||||
|
|
||||||
BEGIN_PROVIDER [ double precision, cart_to_sphe_2, (6,5) ]
|
|
||||||
&BEGIN_PROVIDER [ double precision, cart_to_sphe_norm_2, (6) ]
|
|
||||||
implicit none
|
|
||||||
BEGIN_DOC
|
|
||||||
! Spherical -> Cartesian Transformation matrix for l=2
|
|
||||||
END_DOC
|
|
||||||
cart_to_sphe_2 = 0.d0
|
|
||||||
|
|
||||||
cart_to_sphe_2 ( 1, 1) = -0.5d0
|
|
||||||
cart_to_sphe_2 ( 4, 1) = -0.5d0
|
|
||||||
cart_to_sphe_2 ( 6, 1) = 1.0d0
|
|
||||||
cart_to_sphe_2 ( 3, 2) = 1.0d0
|
|
||||||
cart_to_sphe_2 ( 5, 3) = 1.0d0
|
|
||||||
cart_to_sphe_2 ( 1, 4) = 0.86602540378443864676d0
|
|
||||||
cart_to_sphe_2 ( 4, 4) = -0.86602540378443864676d0
|
|
||||||
cart_to_sphe_2 ( 2, 5) = 1.0d0
|
|
||||||
|
|
||||||
cart_to_sphe_norm_2 = (/ 1.0d0, 1.7320508075688772d0, 1.7320508075688772d0, 1.0d0, &
|
|
||||||
1.7320508075688772d0, 1.0d0 /)
|
|
||||||
END_PROVIDER
|
|
||||||
|
|
||||||
|
|
||||||
BEGIN_PROVIDER [ double precision, cart_to_sphe_3, (10,7) ]
|
|
||||||
&BEGIN_PROVIDER [ double precision, cart_to_sphe_norm_3, (10) ]
|
|
||||||
implicit none
|
|
||||||
BEGIN_DOC
|
|
||||||
! Spherical -> Cartesian Transformation matrix for l=3
|
|
||||||
END_DOC
|
|
||||||
cart_to_sphe_3 = 0.d0
|
|
||||||
|
|
||||||
cart_to_sphe_3 ( 3, 1) = -0.67082039324993690892d0
|
|
||||||
cart_to_sphe_3 ( 8, 1) = -0.67082039324993690892d0
|
|
||||||
cart_to_sphe_3 (10, 1) = 1.0d0
|
|
||||||
cart_to_sphe_3 ( 1, 2) = -0.61237243569579452455d0
|
|
||||||
cart_to_sphe_3 ( 4, 2) = -0.27386127875258305673d0
|
|
||||||
cart_to_sphe_3 ( 6, 2) = 1.0954451150103322269d0
|
|
||||||
cart_to_sphe_3 ( 2, 3) = -0.27386127875258305673d0
|
|
||||||
cart_to_sphe_3 ( 7, 3) = -0.61237243569579452455d0
|
|
||||||
cart_to_sphe_3 ( 9, 3) = 1.0954451150103322269d0
|
|
||||||
cart_to_sphe_3 ( 3, 4) = 0.86602540378443864676d0
|
|
||||||
cart_to_sphe_3 ( 8, 4) = -0.86602540378443864676d0
|
|
||||||
cart_to_sphe_3 ( 5, 5) = 1.0d0
|
|
||||||
cart_to_sphe_3 ( 1, 6) = 0.790569415042094833d0
|
|
||||||
cart_to_sphe_3 ( 4, 6) = -1.0606601717798212866d0
|
|
||||||
cart_to_sphe_3 ( 2, 7) = 1.0606601717798212866d0
|
|
||||||
cart_to_sphe_3 ( 7, 7) = -0.790569415042094833d0
|
|
||||||
|
|
||||||
cart_to_sphe_norm_3 = (/ 1.0d0, 2.23606797749979d0, 2.23606797749979d0, &
|
|
||||||
2.23606797749979d0, 3.872983346207417d0, 2.23606797749979d0, 1.0d0, 2.23606797749979d0, &
|
|
||||||
2.23606797749979d0, 1.d00 /)
|
|
||||||
END_PROVIDER
|
|
||||||
|
|
||||||
|
|
||||||
BEGIN_PROVIDER [ double precision, cart_to_sphe_4, (15,9) ]
|
|
||||||
&BEGIN_PROVIDER [ double precision, cart_to_sphe_norm_4, (15) ]
|
|
||||||
implicit none
|
|
||||||
BEGIN_DOC
|
|
||||||
! Spherical -> Cartesian Transformation matrix for l=4
|
|
||||||
END_DOC
|
|
||||||
cart_to_sphe_4 = 0.d0
|
|
||||||
|
|
||||||
cart_to_sphe_4 ( 1, 1) = 0.375d0
|
|
||||||
cart_to_sphe_4 ( 4, 1) = 0.21957751641341996535d0
|
|
||||||
cart_to_sphe_4 ( 6, 1) = -0.87831006565367986142d0
|
|
||||||
cart_to_sphe_4 (11, 1) = 0.375d0
|
|
||||||
cart_to_sphe_4 (13, 1) = -0.87831006565367986142d0
|
|
||||||
cart_to_sphe_4 (15, 1) = 1.0d0
|
|
||||||
cart_to_sphe_4 ( 3, 2) = -0.89642145700079522998d0
|
|
||||||
cart_to_sphe_4 ( 8, 2) = -0.40089186286863657703d0
|
|
||||||
cart_to_sphe_4 (10, 2) = 1.19522860933439364d0
|
|
||||||
cart_to_sphe_4 ( 5, 3) = -0.40089186286863657703d0
|
|
||||||
cart_to_sphe_4 (12, 3) = -0.89642145700079522998d0
|
|
||||||
cart_to_sphe_4 (14, 3) = 1.19522860933439364d0
|
|
||||||
cart_to_sphe_4 ( 1, 4) = -0.5590169943749474241d0
|
|
||||||
cart_to_sphe_4 ( 6, 4) = 0.9819805060619657157d0
|
|
||||||
cart_to_sphe_4 (11, 4) = 0.5590169943749474241d0
|
|
||||||
cart_to_sphe_4 (13, 4) = -0.9819805060619657157d0
|
|
||||||
cart_to_sphe_4 ( 2, 5) = -0.42257712736425828875d0
|
|
||||||
cart_to_sphe_4 ( 7, 5) = -0.42257712736425828875d0
|
|
||||||
cart_to_sphe_4 ( 9, 5) = 1.1338934190276816816d0
|
|
||||||
cart_to_sphe_4 ( 3, 6) = 0.790569415042094833d0
|
|
||||||
cart_to_sphe_4 ( 8, 6) = -1.0606601717798212866d0
|
|
||||||
cart_to_sphe_4 ( 5, 7) = 1.0606601717798212866d0
|
|
||||||
cart_to_sphe_4 (12, 7) = -0.790569415042094833d0
|
|
||||||
cart_to_sphe_4 ( 1, 8) = 0.73950997288745200532d0
|
|
||||||
cart_to_sphe_4 ( 4, 8) = -1.2990381056766579701d0
|
|
||||||
cart_to_sphe_4 (11, 8) = 0.73950997288745200532d0
|
|
||||||
cart_to_sphe_4 ( 2, 9) = 1.1180339887498948482d0
|
|
||||||
cart_to_sphe_4 ( 7, 9) = -1.1180339887498948482d0
|
|
||||||
|
|
||||||
cart_to_sphe_norm_4 = (/ 1.0d0, 2.6457513110645907d0, 2.6457513110645907d0, &
|
|
||||||
3.4156502553198664d0, 5.916079783099616d0, 3.415650255319866d0, &
|
|
||||||
2.6457513110645907d0, 5.916079783099616d0, 5.916079783099616d0, &
|
|
||||||
2.6457513110645907d0, 1.0d0, 2.6457513110645907d0, 3.415650255319866d0, &
|
|
||||||
2.6457513110645907d0, 1.d00 /)
|
|
||||||
|
|
||||||
END_PROVIDER
|
|
||||||
|
|
||||||
|
|
||||||
BEGIN_PROVIDER [ double precision, cart_to_sphe_5, (21,11) ]
|
|
||||||
&BEGIN_PROVIDER [ double precision, cart_to_sphe_norm_5, (21) ]
|
|
||||||
implicit none
|
|
||||||
BEGIN_DOC
|
|
||||||
! Spherical -> Cartesian Transformation matrix for l=5
|
|
||||||
END_DOC
|
|
||||||
cart_to_sphe_5 = 0.d0
|
|
||||||
|
|
||||||
cart_to_sphe_5 ( 3, 1) = 0.625d0
|
|
||||||
cart_to_sphe_5 ( 8, 1) = 0.36596252735569994226d0
|
|
||||||
cart_to_sphe_5 (10, 1) = -1.0910894511799619063d0
|
|
||||||
cart_to_sphe_5 (17, 1) = 0.625d0
|
|
||||||
cart_to_sphe_5 (19, 1) = -1.0910894511799619063d0
|
|
||||||
cart_to_sphe_5 (21, 1) = 1.0d0
|
|
||||||
cart_to_sphe_5 ( 1, 2) = 0.48412291827592711065d0
|
|
||||||
cart_to_sphe_5 ( 4, 2) = 0.21128856368212914438d0
|
|
||||||
cart_to_sphe_5 ( 6, 2) = -1.2677313820927748663d0
|
|
||||||
cart_to_sphe_5 (11, 2) = 0.16137430609197570355d0
|
|
||||||
cart_to_sphe_5 (13, 2) = -0.56694670951384084082d0
|
|
||||||
cart_to_sphe_5 (15, 2) = 1.2909944487358056284d0
|
|
||||||
cart_to_sphe_5 ( 2, 3) = 0.16137430609197570355d0
|
|
||||||
cart_to_sphe_5 ( 7, 3) = 0.21128856368212914438d0
|
|
||||||
cart_to_sphe_5 ( 9, 3) = -0.56694670951384084082d0
|
|
||||||
cart_to_sphe_5 (16, 3) = 0.48412291827592711065d0
|
|
||||||
cart_to_sphe_5 (18, 3) = -1.2677313820927748663d0
|
|
||||||
cart_to_sphe_5 (20, 3) = 1.2909944487358056284d0
|
|
||||||
cart_to_sphe_5 ( 3, 4) = -0.85391256382996653194d0
|
|
||||||
cart_to_sphe_5 (10, 4) = 1.1180339887498948482d0
|
|
||||||
cart_to_sphe_5 (17, 4) = 0.85391256382996653194d0
|
|
||||||
cart_to_sphe_5 (19, 4) = -1.1180339887498948482d0
|
|
||||||
cart_to_sphe_5 ( 5, 5) = -0.6454972243679028142d0
|
|
||||||
cart_to_sphe_5 (12, 5) = -0.6454972243679028142d0
|
|
||||||
cart_to_sphe_5 (14, 5) = 1.2909944487358056284d0
|
|
||||||
cart_to_sphe_5 ( 1, 6) = -0.52291251658379721749d0
|
|
||||||
cart_to_sphe_5 ( 4, 6) = 0.22821773229381921394d0
|
|
||||||
cart_to_sphe_5 ( 6, 6) = 0.91287092917527685576d0
|
|
||||||
cart_to_sphe_5 (11, 6) = 0.52291251658379721749d0
|
|
||||||
cart_to_sphe_5 (13, 6) = -1.2247448713915890491d0
|
|
||||||
cart_to_sphe_5 ( 2, 7) = -0.52291251658379721749d0
|
|
||||||
cart_to_sphe_5 ( 7, 7) = -0.22821773229381921394d0
|
|
||||||
cart_to_sphe_5 ( 9, 7) = 1.2247448713915890491d0
|
|
||||||
cart_to_sphe_5 (16, 7) = 0.52291251658379721749d0
|
|
||||||
cart_to_sphe_5 (18, 7) = -0.91287092917527685576d0
|
|
||||||
cart_to_sphe_5 ( 3, 8) = 0.73950997288745200532d0
|
|
||||||
cart_to_sphe_5 ( 8, 8) = -1.2990381056766579701d0
|
|
||||||
cart_to_sphe_5 (17, 8) = 0.73950997288745200532d0
|
|
||||||
cart_to_sphe_5 ( 5, 9) = 1.1180339887498948482d0
|
|
||||||
cart_to_sphe_5 (12, 9) = -1.1180339887498948482d0
|
|
||||||
cart_to_sphe_5 ( 1,10) = 0.7015607600201140098d0
|
|
||||||
cart_to_sphe_5 ( 4,10) = -1.5309310892394863114d0
|
|
||||||
cart_to_sphe_5 (11,10) = 1.169267933366856683d0
|
|
||||||
cart_to_sphe_5 ( 2,11) = 1.169267933366856683d0
|
|
||||||
cart_to_sphe_5 ( 7,11) = -1.5309310892394863114d0
|
|
||||||
cart_to_sphe_5 (16,11) = 0.7015607600201140098d0
|
|
||||||
|
|
||||||
cart_to_sphe_norm_5 = (/ 1.0d0, 3.0d0, 3.0d0, 4.58257569495584d0, &
|
|
||||||
7.937253933193773d0, 4.58257569495584d0, 4.58257569495584d0, &
|
|
||||||
10.246950765959598d0, 10.246950765959598d0, 4.582575694955841d0, 3.0d0, &
|
|
||||||
7.937253933193773d0, 10.246950765959598d0, 7.937253933193773d0, 3.0d0, 1.0d0, &
|
|
||||||
3.0d0, 4.58257569495584d0, 4.582575694955841d0, 3.0d0, 1.d00 /)
|
|
||||||
|
|
||||||
END_PROVIDER
|
|
||||||
|
|
||||||
|
|
||||||
BEGIN_PROVIDER [ double precision, cart_to_sphe_6, (28,13) ]
|
|
||||||
&BEGIN_PROVIDER [ double precision, cart_to_sphe_norm_6, (28) ]
|
|
||||||
implicit none
|
|
||||||
BEGIN_DOC
|
|
||||||
! Spherical -> Cartesian Transformation matrix for l=6
|
|
||||||
END_DOC
|
|
||||||
cart_to_sphe_6 = 0.d0
|
|
||||||
|
|
||||||
cart_to_sphe_6 ( 1, 1) = -0.3125d0
|
|
||||||
cart_to_sphe_6 ( 4, 1) = -0.16319780245846672329d0
|
|
||||||
cart_to_sphe_6 ( 6, 1) = 0.97918681475080033975d0
|
|
||||||
cart_to_sphe_6 (11, 1) = -0.16319780245846672329d0
|
|
||||||
cart_to_sphe_6 (13, 1) = 0.57335309036732873772d0
|
|
||||||
cart_to_sphe_6 (15, 1) = -1.3055824196677337863d0
|
|
||||||
cart_to_sphe_6 (22, 1) = -0.3125d0
|
|
||||||
cart_to_sphe_6 (24, 1) = 0.97918681475080033975d0
|
|
||||||
cart_to_sphe_6 (26, 1) = -1.3055824196677337863d0
|
|
||||||
cart_to_sphe_6 (28, 1) = 1.0d0
|
|
||||||
cart_to_sphe_6 ( 3, 2) = 0.86356159963469679725d0
|
|
||||||
cart_to_sphe_6 ( 8, 2) = 0.37688918072220452831d0
|
|
||||||
cart_to_sphe_6 (10, 2) = -1.6854996561581052156d0
|
|
||||||
cart_to_sphe_6 (17, 2) = 0.28785386654489893242d0
|
|
||||||
cart_to_sphe_6 (19, 2) = -0.75377836144440905662d0
|
|
||||||
cart_to_sphe_6 (21, 2) = 1.3816985594155148756d0
|
|
||||||
cart_to_sphe_6 ( 5, 3) = 0.28785386654489893242d0
|
|
||||||
cart_to_sphe_6 (12, 3) = 0.37688918072220452831d0
|
|
||||||
cart_to_sphe_6 (14, 3) = -0.75377836144440905662d0
|
|
||||||
cart_to_sphe_6 (23, 3) = 0.86356159963469679725d0
|
|
||||||
cart_to_sphe_6 (25, 3) = -1.6854996561581052156d0
|
|
||||||
cart_to_sphe_6 (27, 3) = 1.3816985594155148756d0
|
|
||||||
cart_to_sphe_6 ( 1, 4) = 0.45285552331841995543d0
|
|
||||||
cart_to_sphe_6 ( 4, 4) = 0.078832027985861408788d0
|
|
||||||
cart_to_sphe_6 ( 6, 4) = -1.2613124477737825406d0
|
|
||||||
cart_to_sphe_6 (11, 4) = -0.078832027985861408788d0
|
|
||||||
cart_to_sphe_6 (15, 4) = 1.2613124477737825406d0
|
|
||||||
cart_to_sphe_6 (22, 4) = -0.45285552331841995543d0
|
|
||||||
cart_to_sphe_6 (24, 4) = 1.2613124477737825406d0
|
|
||||||
cart_to_sphe_6 (26, 4) = -1.2613124477737825406d0
|
|
||||||
cart_to_sphe_6 ( 2, 5) = 0.27308215547040717681d0
|
|
||||||
cart_to_sphe_6 ( 7, 5) = 0.26650089544451304287d0
|
|
||||||
cart_to_sphe_6 ( 9, 5) = -0.95346258924559231545d0
|
|
||||||
cart_to_sphe_6 (16, 5) = 0.27308215547040717681d0
|
|
||||||
cart_to_sphe_6 (18, 5) = -0.95346258924559231545d0
|
|
||||||
cart_to_sphe_6 (20, 5) = 1.4564381625088382763d0
|
|
||||||
cart_to_sphe_6 ( 3, 6) = -0.81924646641122153043d0
|
|
||||||
cart_to_sphe_6 ( 8, 6) = 0.35754847096709711829d0
|
|
||||||
cart_to_sphe_6 (10, 6) = 1.0660035817780521715d0
|
|
||||||
cart_to_sphe_6 (17, 6) = 0.81924646641122153043d0
|
|
||||||
cart_to_sphe_6 (19, 6) = -1.4301938838683884732d0
|
|
||||||
cart_to_sphe_6 ( 5, 7) = -0.81924646641122153043d0
|
|
||||||
cart_to_sphe_6 (12, 7) = -0.35754847096709711829d0
|
|
||||||
cart_to_sphe_6 (14, 7) = 1.4301938838683884732d0
|
|
||||||
cart_to_sphe_6 (23, 7) = 0.81924646641122153043d0
|
|
||||||
cart_to_sphe_6 (25, 7) = -1.0660035817780521715d0
|
|
||||||
cart_to_sphe_6 ( 1, 8) = -0.49607837082461073572d0
|
|
||||||
cart_to_sphe_6 ( 4, 8) = 0.43178079981734839863d0
|
|
||||||
cart_to_sphe_6 ( 6, 8) = 0.86356159963469679725d0
|
|
||||||
cart_to_sphe_6 (11, 8) = 0.43178079981734839863d0
|
|
||||||
cart_to_sphe_6 (13, 8) = -1.5169496905422946941d0
|
|
||||||
cart_to_sphe_6 (22, 8) = -0.49607837082461073572d0
|
|
||||||
cart_to_sphe_6 (24, 8) = 0.86356159963469679725d0
|
|
||||||
cart_to_sphe_6 ( 2, 9) = -0.59829302641309923139d0
|
|
||||||
cart_to_sphe_6 ( 9, 9) = 1.3055824196677337863d0
|
|
||||||
cart_to_sphe_6 (16, 9) = 0.59829302641309923139d0
|
|
||||||
cart_to_sphe_6 (18, 9) = -1.3055824196677337863d0
|
|
||||||
cart_to_sphe_6 ( 3,10) = 0.7015607600201140098d0
|
|
||||||
cart_to_sphe_6 ( 8,10) = -1.5309310892394863114d0
|
|
||||||
cart_to_sphe_6 (17,10) = 1.169267933366856683d0
|
|
||||||
cart_to_sphe_6 ( 5,11) = 1.169267933366856683d0
|
|
||||||
cart_to_sphe_6 (12,11) = -1.5309310892394863114d0
|
|
||||||
cart_to_sphe_6 (23,11) = 0.7015607600201140098d0
|
|
||||||
cart_to_sphe_6 ( 1,12) = 0.67169328938139615748d0
|
|
||||||
cart_to_sphe_6 ( 4,12) = -1.7539019000502850245d0
|
|
||||||
cart_to_sphe_6 (11,12) = 1.7539019000502850245d0
|
|
||||||
cart_to_sphe_6 (22,12) = -0.67169328938139615748d0
|
|
||||||
cart_to_sphe_6 ( 2,13) = 1.2151388809514737933d0
|
|
||||||
cart_to_sphe_6 ( 7,13) = -1.9764235376052370825d0
|
|
||||||
cart_to_sphe_6 (16,13) = 1.2151388809514737933d0
|
|
||||||
|
|
||||||
cart_to_sphe_norm_6 = (/ 1.0d0, 3.3166247903554003d0, 3.3166247903554003d0, &
|
|
||||||
5.744562646538029d0, 9.949874371066201d0, 5.744562646538029d0, &
|
|
||||||
6.797058187186571d0, 15.198684153570666d0, 15.198684153570664d0, &
|
|
||||||
6.797058187186572d0, 5.744562646538029d0, 15.198684153570666d0, &
|
|
||||||
19.621416870348583d0, 15.198684153570666d0, 5.744562646538029d0, &
|
|
||||||
3.3166247903554003d0, 9.949874371066201d0, 15.198684153570664d0, &
|
|
||||||
15.198684153570666d0, 9.9498743710662d0, 3.3166247903554003d0, 1.0d0, &
|
|
||||||
3.3166247903554003d0, 5.744562646538029d0, 6.797058187186572d0, &
|
|
||||||
5.744562646538029d0, 3.3166247903554003d0, 1.d00 /)
|
|
||||||
|
|
||||||
END_PROVIDER
|
|
||||||
|
|
||||||
|
|
||||||
BEGIN_PROVIDER [ double precision, cart_to_sphe_7, (36,15) ]
|
|
||||||
&BEGIN_PROVIDER [ double precision, cart_to_sphe_norm_7, (36) ]
|
|
||||||
implicit none
|
|
||||||
BEGIN_DOC
|
|
||||||
! Spherical -> Cartesian Transformation matrix for l=7
|
|
||||||
END_DOC
|
|
||||||
cart_to_sphe_7 = 0.d0
|
|
||||||
|
|
||||||
cart_to_sphe_7 ( 3, 1) = -0.60670333962134435221d0
|
|
||||||
cart_to_sphe_7 ( 8, 1) = -0.31684048566533184861d0
|
|
||||||
cart_to_sphe_7 (10, 1) = 1.4169537279434593918d0
|
|
||||||
cart_to_sphe_7 (17, 1) = -0.31684048566533184861d0
|
|
||||||
cart_to_sphe_7 (19, 1) = 0.82968314787883083417d0
|
|
||||||
cart_to_sphe_7 (21, 1) = -1.5208343311935928733d0
|
|
||||||
cart_to_sphe_7 (30, 1) = -0.60670333962134435221d0
|
|
||||||
cart_to_sphe_7 (32, 1) = 1.4169537279434593918d0
|
|
||||||
cart_to_sphe_7 (34, 1) = -1.5208343311935928733d0
|
|
||||||
cart_to_sphe_7 (36, 1) = 1.0d0
|
|
||||||
cart_to_sphe_7 ( 1, 2) = -0.41339864235384227977d0
|
|
||||||
cart_to_sphe_7 ( 4, 2) = -0.17963167078872714852d0
|
|
||||||
cart_to_sphe_7 ( 6, 2) = 1.4370533663098171882d0
|
|
||||||
cart_to_sphe_7 (11, 2) = -0.1338895422651523892d0
|
|
||||||
cart_to_sphe_7 (13, 2) = 0.62718150750531807803d0
|
|
||||||
cart_to_sphe_7 (15, 2) = -2.1422326762424382273d0
|
|
||||||
cart_to_sphe_7 (22, 2) = -0.1146561540164598136d0
|
|
||||||
cart_to_sphe_7 (24, 2) = 0.47901778876993906273d0
|
|
||||||
cart_to_sphe_7 (26, 2) = -0.95803557753987812546d0
|
|
||||||
cart_to_sphe_7 (28, 2) = 1.4675987714106856141d0
|
|
||||||
cart_to_sphe_7 ( 2, 3) = -0.1146561540164598136d0
|
|
||||||
cart_to_sphe_7 ( 7, 3) = -0.1338895422651523892d0
|
|
||||||
cart_to_sphe_7 ( 9, 3) = 0.47901778876993906273d0
|
|
||||||
cart_to_sphe_7 (16, 3) = -0.17963167078872714852d0
|
|
||||||
cart_to_sphe_7 (18, 3) = 0.62718150750531807803d0
|
|
||||||
cart_to_sphe_7 (20, 3) = -0.95803557753987812546d0
|
|
||||||
cart_to_sphe_7 (29, 3) = -0.41339864235384227977d0
|
|
||||||
cart_to_sphe_7 (31, 3) = 1.4370533663098171882d0
|
|
||||||
cart_to_sphe_7 (33, 3) = -2.1422326762424382273d0
|
|
||||||
cart_to_sphe_7 (35, 3) = 1.4675987714106856141d0
|
|
||||||
cart_to_sphe_7 ( 3, 4) = 0.84254721963085980365d0
|
|
||||||
cart_to_sphe_7 ( 8, 4) = 0.14666864502533059662d0
|
|
||||||
cart_to_sphe_7 (10, 4) = -1.7491256557036030854d0
|
|
||||||
cart_to_sphe_7 (17, 4) = -0.14666864502533059662d0
|
|
||||||
cart_to_sphe_7 (21, 4) = 1.4080189922431737275d0
|
|
||||||
cart_to_sphe_7 (30, 4) = -0.84254721963085980365d0
|
|
||||||
cart_to_sphe_7 (32, 4) = 1.7491256557036030854d0
|
|
||||||
cart_to_sphe_7 (34, 4) = -1.4080189922431737275d0
|
|
||||||
cart_to_sphe_7 ( 5, 5) = 0.50807509012231371428d0
|
|
||||||
cart_to_sphe_7 (12, 5) = 0.49583051751369852316d0
|
|
||||||
cart_to_sphe_7 (14, 5) = -1.3222147133698627284d0
|
|
||||||
cart_to_sphe_7 (23, 5) = 0.50807509012231371428d0
|
|
||||||
cart_to_sphe_7 (25, 5) = -1.3222147133698627284d0
|
|
||||||
cart_to_sphe_7 (27, 5) = 1.6258402883914038857d0
|
|
||||||
cart_to_sphe_7 ( 1, 6) = 0.42961647140211000062d0
|
|
||||||
cart_to_sphe_7 ( 4, 6) = -0.062226236090912312563d0
|
|
||||||
cart_to_sphe_7 ( 6, 6) = -1.2445247218182462513d0
|
|
||||||
cart_to_sphe_7 (11, 6) = -0.23190348980538452414d0
|
|
||||||
cart_to_sphe_7 (13, 6) = 0.54315511828342602619d0
|
|
||||||
cart_to_sphe_7 (15, 6) = 1.2368186122953841287d0
|
|
||||||
cart_to_sphe_7 (22, 6) = -0.35746251148251142922d0
|
|
||||||
cart_to_sphe_7 (24, 6) = 1.2445247218182462513d0
|
|
||||||
cart_to_sphe_7 (26, 6) = -1.6593662957576616683d0
|
|
||||||
cart_to_sphe_7 ( 2, 7) = 0.35746251148251142922d0
|
|
||||||
cart_to_sphe_7 ( 7, 7) = 0.23190348980538452414d0
|
|
||||||
cart_to_sphe_7 ( 9, 7) = -1.2445247218182462513d0
|
|
||||||
cart_to_sphe_7 (16, 7) = 0.062226236090912312563d0
|
|
||||||
cart_to_sphe_7 (18, 7) = -0.54315511828342602619d0
|
|
||||||
cart_to_sphe_7 (20, 7) = 1.6593662957576616683d0
|
|
||||||
cart_to_sphe_7 (29, 7) = -0.42961647140211000062d0
|
|
||||||
cart_to_sphe_7 (31, 7) = 1.2445247218182462513d0
|
|
||||||
cart_to_sphe_7 (33, 7) = -1.2368186122953841287d0
|
|
||||||
cart_to_sphe_7 ( 3, 8) = -0.79037935147039945351d0
|
|
||||||
cart_to_sphe_7 ( 8, 8) = 0.6879369240987588816d0
|
|
||||||
cart_to_sphe_7 (10, 8) = 1.025515817677958738d0
|
|
||||||
cart_to_sphe_7 (17, 8) = 0.6879369240987588816d0
|
|
||||||
cart_to_sphe_7 (19, 8) = -1.8014417303072302517d0
|
|
||||||
cart_to_sphe_7 (30, 8) = -0.79037935147039945351d0
|
|
||||||
cart_to_sphe_7 (32, 8) = 1.025515817677958738d0
|
|
||||||
cart_to_sphe_7 ( 5, 9) = -0.95323336395336381126d0
|
|
||||||
cart_to_sphe_7 (14, 9) = 1.5504341823651057024d0
|
|
||||||
cart_to_sphe_7 (23, 9) = 0.95323336395336381126d0
|
|
||||||
cart_to_sphe_7 (25, 9) = -1.5504341823651057024d0
|
|
||||||
cart_to_sphe_7 ( 1,10) = -0.47495887979908323849d0
|
|
||||||
cart_to_sphe_7 ( 4,10) = 0.61914323168888299344d0
|
|
||||||
cart_to_sphe_7 ( 6,10) = 0.82552430891851065792d0
|
|
||||||
cart_to_sphe_7 (11,10) = 0.25637895441948968451d0
|
|
||||||
cart_to_sphe_7 (13,10) = -1.8014417303072302517d0
|
|
||||||
cart_to_sphe_7 (22,10) = -0.65864945955866621126d0
|
|
||||||
cart_to_sphe_7 (24,10) = 1.3758738481975177632d0
|
|
||||||
cart_to_sphe_7 ( 2,11) = -0.65864945955866621126d0
|
|
||||||
cart_to_sphe_7 ( 7,11) = 0.25637895441948968451d0
|
|
||||||
cart_to_sphe_7 ( 9,11) = 1.3758738481975177632d0
|
|
||||||
cart_to_sphe_7 (16,11) = 0.61914323168888299344d0
|
|
||||||
cart_to_sphe_7 (18,11) = -1.8014417303072302517d0
|
|
||||||
cart_to_sphe_7 (29,11) = -0.47495887979908323849d0
|
|
||||||
cart_to_sphe_7 (31,11) = 0.82552430891851065792d0
|
|
||||||
cart_to_sphe_7 ( 3,12) = 0.67169328938139615748d0
|
|
||||||
cart_to_sphe_7 ( 8,12) = -1.7539019000502850245d0
|
|
||||||
cart_to_sphe_7 (17,12) = 1.7539019000502850245d0
|
|
||||||
cart_to_sphe_7 (30,12) = -0.67169328938139615748d0
|
|
||||||
cart_to_sphe_7 ( 5,13) = 1.2151388809514737933d0
|
|
||||||
cart_to_sphe_7 (12,13) = -1.9764235376052370825d0
|
|
||||||
cart_to_sphe_7 (23,13) = 1.2151388809514737933d0
|
|
||||||
cart_to_sphe_7 ( 1,14) = 0.64725984928774934788d0
|
|
||||||
cart_to_sphe_7 ( 4,14) = -1.96875d0
|
|
||||||
cart_to_sphe_7 (11,14) = 2.4456993503903949804d0
|
|
||||||
cart_to_sphe_7 (22,14) = -1.2566230789301937693d0
|
|
||||||
cart_to_sphe_7 ( 2,15) = 1.2566230789301937693d0
|
|
||||||
cart_to_sphe_7 ( 7,15) = -2.4456993503903949804d0
|
|
||||||
cart_to_sphe_7 (16,15) = 1.96875d0
|
|
||||||
cart_to_sphe_7 (29,15) = -0.64725984928774934788d0
|
|
||||||
|
|
||||||
cart_to_sphe_norm_7 = (/ 1.0d0, 3.6055512754639896d0, 3.605551275463989d0, &
|
|
||||||
6.904105059069327d0, 11.958260743101398d0, 6.904105059069326d0, &
|
|
||||||
9.26282894152753d0, 20.712315177207984d0, 20.71231517720798d0, &
|
|
||||||
9.26282894152753d0, 9.26282894152753d0, 24.507141816213494d0, &
|
|
||||||
31.63858403911275d0, 24.507141816213494d0, 9.262828941527529d0, &
|
|
||||||
6.904105059069327d0, 20.712315177207984d0, 31.63858403911275d0, &
|
|
||||||
31.63858403911275d0, 20.71231517720798d0, 6.904105059069327d0, &
|
|
||||||
3.6055512754639896d0, 11.958260743101398d0, 20.71231517720798d0, &
|
|
||||||
24.507141816213494d0, 20.71231517720798d0, 11.958260743101398d0, &
|
|
||||||
3.6055512754639896d0, 1.0d0, 3.605551275463989d0, 6.904105059069326d0, &
|
|
||||||
9.26282894152753d0, 9.262828941527529d0, 6.904105059069327d0, &
|
|
||||||
3.6055512754639896d0, 1.d00 /)
|
|
||||||
|
|
||||||
END_PROVIDER
|
|
||||||
|
|
||||||
|
|
||||||
BEGIN_PROVIDER [ double precision, cart_to_sphe_8, (45,17) ]
|
|
||||||
&BEGIN_PROVIDER [ double precision, cart_to_sphe_norm_8, (45) ]
|
|
||||||
implicit none
|
|
||||||
BEGIN_DOC
|
|
||||||
! Spherical -> Cartesian Transformation matrix for l=8
|
|
||||||
END_DOC
|
|
||||||
cart_to_sphe_8 = 0.d0
|
|
||||||
|
|
||||||
cart_to_sphe_8 ( 1, 1) = 0.2734375d0
|
|
||||||
cart_to_sphe_8 ( 4, 1) = 0.13566299095694674896d0
|
|
||||||
cart_to_sphe_8 ( 6, 1) = -1.0853039276555739917d0
|
|
||||||
cart_to_sphe_8 (11, 1) = 0.12099545906566282998d0
|
|
||||||
cart_to_sphe_8 (13, 1) = -0.56678149117738375672d0
|
|
||||||
cart_to_sphe_8 (15, 1) = 1.9359273450506052797d0
|
|
||||||
cart_to_sphe_8 (22, 1) = 0.13566299095694674896d0
|
|
||||||
cart_to_sphe_8 (24, 1) = -0.56678149117738375672d0
|
|
||||||
cart_to_sphe_8 (26, 1) = 1.1335629823547675134d0
|
|
||||||
cart_to_sphe_8 (28, 1) = -1.7364862842489183867d0
|
|
||||||
cart_to_sphe_8 (37, 1) = 0.2734375d0
|
|
||||||
cart_to_sphe_8 (39, 1) = -1.0853039276555739917d0
|
|
||||||
cart_to_sphe_8 (41, 1) = 1.9359273450506052797d0
|
|
||||||
cart_to_sphe_8 (43, 1) = -1.7364862842489183867d0
|
|
||||||
cart_to_sphe_8 (45, 1) = 1.0d0
|
|
||||||
cart_to_sphe_8 ( 3, 2) = -0.84721510698287244363d0
|
|
||||||
cart_to_sphe_8 ( 8, 2) = -0.36813537731583001376d0
|
|
||||||
cart_to_sphe_8 (10, 2) = 2.1951352762686132731d0
|
|
||||||
cart_to_sphe_8 (17, 2) = -0.27439190953357665914d0
|
|
||||||
cart_to_sphe_8 (19, 2) = 0.95803557753987812546d0
|
|
||||||
cart_to_sphe_8 (21, 2) = -2.6341623315223359277d0
|
|
||||||
cart_to_sphe_8 (30, 2) = -0.23497519304418891392d0
|
|
||||||
cart_to_sphe_8 (32, 2) = 0.73171175875620442437d0
|
|
||||||
cart_to_sphe_8 (34, 2) = -1.178033207410656044d0
|
|
||||||
cart_to_sphe_8 (36, 2) = 1.5491933384829667541d0
|
|
||||||
cart_to_sphe_8 ( 5, 3) = -0.23497519304418891392d0
|
|
||||||
cart_to_sphe_8 (12, 3) = -0.27439190953357665914d0
|
|
||||||
cart_to_sphe_8 (14, 3) = 0.73171175875620442437d0
|
|
||||||
cart_to_sphe_8 (23, 3) = -0.36813537731583001376d0
|
|
||||||
cart_to_sphe_8 (25, 3) = 0.95803557753987812546d0
|
|
||||||
cart_to_sphe_8 (27, 3) = -1.178033207410656044d0
|
|
||||||
cart_to_sphe_8 (38, 3) = -0.84721510698287244363d0
|
|
||||||
cart_to_sphe_8 (40, 3) = 2.1951352762686132731d0
|
|
||||||
cart_to_sphe_8 (42, 3) = -2.6341623315223359277d0
|
|
||||||
cart_to_sphe_8 (44, 3) = 1.5491933384829667541d0
|
|
||||||
cart_to_sphe_8 ( 1, 4) = -0.39218438743784791311d0
|
|
||||||
cart_to_sphe_8 ( 4, 4) = -0.0972889728117695298d0
|
|
||||||
cart_to_sphe_8 ( 6, 4) = 1.459334592176542947d0
|
|
||||||
cart_to_sphe_8 (13, 4) = 0.25403754506115685714d0
|
|
||||||
cart_to_sphe_8 (15, 4) = -2.3138757483972597747d0
|
|
||||||
cart_to_sphe_8 (22, 4) = 0.0972889728117695298d0
|
|
||||||
cart_to_sphe_8 (24, 4) = -0.25403754506115685714d0
|
|
||||||
cart_to_sphe_8 (28, 4) = 1.5566235649883124768d0
|
|
||||||
cart_to_sphe_8 (37, 4) = 0.39218438743784791311d0
|
|
||||||
cart_to_sphe_8 (39, 4) = -1.459334592176542947d0
|
|
||||||
cart_to_sphe_8 (41, 4) = 2.3138757483972597747d0
|
|
||||||
cart_to_sphe_8 (43, 4) = -1.5566235649883124768d0
|
|
||||||
cart_to_sphe_8 ( 2, 5) = -0.20252314682524563222d0
|
|
||||||
cart_to_sphe_8 ( 7, 5) = -0.1967766362666553471d0
|
|
||||||
cart_to_sphe_8 ( 9, 5) = 0.8800118701519835797d0
|
|
||||||
cart_to_sphe_8 (16, 5) = -0.1967766362666553471d0
|
|
||||||
cart_to_sphe_8 (18, 5) = 0.85880364827689588344d0
|
|
||||||
cart_to_sphe_8 (20, 5) = -1.7491256557036030854d0
|
|
||||||
cart_to_sphe_8 (29, 5) = -0.20252314682524563222d0
|
|
||||||
cart_to_sphe_8 (31, 5) = 0.8800118701519835797d0
|
|
||||||
cart_to_sphe_8 (33, 5) = -1.7491256557036030854d0
|
|
||||||
cart_to_sphe_8 (35, 5) = 1.7974340685458342478d0
|
|
||||||
cart_to_sphe_8 ( 3, 6) = 0.82265291131801144316d0
|
|
||||||
cart_to_sphe_8 ( 8, 6) = -0.11915417049417047641d0
|
|
||||||
cart_to_sphe_8 (10, 6) = -1.7762455001837659611d0
|
|
||||||
cart_to_sphe_8 (17, 6) = -0.44406137504594149028d0
|
|
||||||
cart_to_sphe_8 (19, 6) = 0.77521709118255285119d0
|
|
||||||
cart_to_sphe_8 (21, 6) = 1.4209964001470127689d0
|
|
||||||
cart_to_sphe_8 (30, 6) = -0.68448859700003543819d0
|
|
||||||
cart_to_sphe_8 (32, 6) = 1.7762455001837659611d0
|
|
||||||
cart_to_sphe_8 (34, 6) = -1.9064667279067276225d0
|
|
||||||
cart_to_sphe_8 ( 5, 7) = 0.68448859700003543819d0
|
|
||||||
cart_to_sphe_8 (12, 7) = 0.44406137504594149028d0
|
|
||||||
cart_to_sphe_8 (14, 7) = -1.7762455001837659611d0
|
|
||||||
cart_to_sphe_8 (23, 7) = 0.11915417049417047641d0
|
|
||||||
cart_to_sphe_8 (25, 7) = -0.77521709118255285119d0
|
|
||||||
cart_to_sphe_8 (27, 7) = 1.9064667279067276225d0
|
|
||||||
cart_to_sphe_8 (38, 7) = -0.82265291131801144316d0
|
|
||||||
cart_to_sphe_8 (40, 7) = 1.7762455001837659611d0
|
|
||||||
cart_to_sphe_8 (42, 7) = -1.4209964001470127689d0
|
|
||||||
cart_to_sphe_8 ( 1, 8) = 0.41132645565900572158d0
|
|
||||||
cart_to_sphe_8 ( 4, 8) = -0.20407507102873838124d0
|
|
||||||
cart_to_sphe_8 ( 6, 8) = -1.2244504261724302874d0
|
|
||||||
cart_to_sphe_8 (11, 8) = -0.3033516698106721761d0
|
|
||||||
cart_to_sphe_8 (13, 8) = 1.0657473001102595767d0
|
|
||||||
cart_to_sphe_8 (15, 8) = 1.2134066792426887044d0
|
|
||||||
cart_to_sphe_8 (22, 8) = -0.20407507102873838124d0
|
|
||||||
cart_to_sphe_8 (24, 8) = 1.0657473001102595767d0
|
|
||||||
cart_to_sphe_8 (26, 8) = -2.1314946002205191534d0
|
|
||||||
cart_to_sphe_8 (37, 8) = 0.41132645565900572158d0
|
|
||||||
cart_to_sphe_8 (39, 8) = -1.2244504261724302874d0
|
|
||||||
cart_to_sphe_8 (41, 8) = 1.2134066792426887044d0
|
|
||||||
cart_to_sphe_8 ( 2, 9) = 0.42481613669916071115d0
|
|
||||||
cart_to_sphe_8 ( 7, 9) = 0.13758738481975177632d0
|
|
||||||
cart_to_sphe_8 ( 9, 9) = -1.4767427774562605828d0
|
|
||||||
cart_to_sphe_8 (16, 9) = -0.13758738481975177632d0
|
|
||||||
cart_to_sphe_8 (20, 9) = 1.8344984642633570176d0
|
|
||||||
cart_to_sphe_8 (29, 9) = -0.42481613669916071115d0
|
|
||||||
cart_to_sphe_8 (31, 9) = 1.4767427774562605828d0
|
|
||||||
cart_to_sphe_8 (33, 9) = -1.8344984642633570176d0
|
|
||||||
cart_to_sphe_8 ( 3,10) = -0.76584818175667166625d0
|
|
||||||
cart_to_sphe_8 ( 8,10) = 0.99833846339806020718d0
|
|
||||||
cart_to_sphe_8 (10,10) = 0.99215674164922147144d0
|
|
||||||
cart_to_sphe_8 (17,10) = 0.41339864235384227977d0
|
|
||||||
cart_to_sphe_8 (19,10) = -2.1650635094610966169d0
|
|
||||||
cart_to_sphe_8 (30,10) = -1.0620403417479017779d0
|
|
||||||
cart_to_sphe_8 (32,10) = 1.6535945694153691191d0
|
|
||||||
cart_to_sphe_8 ( 5,11) = -1.0620403417479017779d0
|
|
||||||
cart_to_sphe_8 (12,11) = 0.41339864235384227977d0
|
|
||||||
cart_to_sphe_8 (14,11) = 1.6535945694153691191d0
|
|
||||||
cart_to_sphe_8 (23,11) = 0.99833846339806020718d0
|
|
||||||
cart_to_sphe_8 (25,11) = -2.1650635094610966169d0
|
|
||||||
cart_to_sphe_8 (38,11) = -0.76584818175667166625d0
|
|
||||||
cart_to_sphe_8 (40,11) = 0.99215674164922147144d0
|
|
||||||
cart_to_sphe_8 ( 1,12) = -0.45768182862115030664d0
|
|
||||||
cart_to_sphe_8 ( 4,12) = 0.79475821795059156217d0
|
|
||||||
cart_to_sphe_8 ( 6,12) = 0.79475821795059156217d0
|
|
||||||
cart_to_sphe_8 (13,12) = -2.0752447144854989366d0
|
|
||||||
cart_to_sphe_8 (22,12) = -0.79475821795059156217d0
|
|
||||||
cart_to_sphe_8 (24,12) = 2.0752447144854989366d0
|
|
||||||
cart_to_sphe_8 (37,12) = 0.45768182862115030664d0
|
|
||||||
cart_to_sphe_8 (39,12) = -0.79475821795059156217d0
|
|
||||||
cart_to_sphe_8 ( 2,13) = -0.70903764004458888811d0
|
|
||||||
cart_to_sphe_8 ( 7,13) = 0.53582588123382020898d0
|
|
||||||
cart_to_sphe_8 ( 9,13) = 1.4377717134510610478d0
|
|
||||||
cart_to_sphe_8 (16,13) = 0.53582588123382020898d0
|
|
||||||
cart_to_sphe_8 (18,13) = -2.338535866733713366d0
|
|
||||||
cart_to_sphe_8 (29,13) = -0.70903764004458888811d0
|
|
||||||
cart_to_sphe_8 (31,13) = 1.4377717134510610478d0
|
|
||||||
cart_to_sphe_8 ( 3,14) = 0.64725984928774934788d0
|
|
||||||
cart_to_sphe_8 ( 8,14) = -1.96875d0
|
|
||||||
cart_to_sphe_8 (17,14) = 2.4456993503903949804d0
|
|
||||||
cart_to_sphe_8 (30,14) = -1.2566230789301937693d0
|
|
||||||
cart_to_sphe_8 ( 5,15) = 1.2566230789301937693d0
|
|
||||||
cart_to_sphe_8 (12,15) = -2.4456993503903949804d0
|
|
||||||
cart_to_sphe_8 (23,15) = 1.96875d0
|
|
||||||
cart_to_sphe_8 (38,15) = -0.64725984928774934788d0
|
|
||||||
cart_to_sphe_8 ( 1,16) = 0.626706654240043952d0
|
|
||||||
cart_to_sphe_8 ( 4,16) = -2.176535018670731151d0
|
|
||||||
cart_to_sphe_8 (11,16) = 3.2353561313826025233d0
|
|
||||||
cart_to_sphe_8 (22,16) = -2.176535018670731151d0
|
|
||||||
cart_to_sphe_8 (37,16) = 0.626706654240043952d0
|
|
||||||
cart_to_sphe_8 ( 2,17) = 1.2945196985754986958d0
|
|
||||||
cart_to_sphe_8 ( 7,17) = -2.9348392204684739765d0
|
|
||||||
cart_to_sphe_8 (16,17) = 2.9348392204684739765d0
|
|
||||||
cart_to_sphe_8 (29,17) = -1.2945196985754986958d0
|
|
||||||
|
|
||||||
cart_to_sphe_norm_8 = (/ 1.0d0, 3.872983346207417d0, 3.872983346207417d0, &
|
|
||||||
8.062257748298551d0, 13.964240043768942d0, 8.06225774829855d0, &
|
|
||||||
11.958260743101398d0, 26.739483914241877d0, 26.739483914241877d0, &
|
|
||||||
11.958260743101398d0, 13.55939315961975d0, 35.874782229304195d0, &
|
|
||||||
46.31414470763765d0, 35.874782229304195d0, 13.55939315961975d0, &
|
|
||||||
11.958260743101398d0, 35.874782229304195d0, 54.79963503528103d0, &
|
|
||||||
54.79963503528103d0, 35.874782229304195d0, 11.958260743101398d0, &
|
|
||||||
8.062257748298551d0, 26.739483914241877d0, 46.31414470763765d0, &
|
|
||||||
54.79963503528103d0, 46.314144707637645d0, 26.739483914241877d0, &
|
|
||||||
8.06225774829855d0, 3.872983346207417d0, 13.964240043768942d0, &
|
|
||||||
26.739483914241877d0, 35.874782229304195d0, 35.874782229304195d0, &
|
|
||||||
26.739483914241877d0, 13.96424004376894d0, 3.8729833462074166d0, 1.0d0, &
|
|
||||||
3.872983346207417d0, 8.06225774829855d0, 11.958260743101398d0, &
|
|
||||||
13.55939315961975d0, 11.958260743101398d0, 8.06225774829855d0, &
|
|
||||||
3.8729833462074166d0, 1.d0 /)
|
|
||||||
|
|
||||||
END_PROVIDER
|
|
||||||
|
|
||||||
|
|
||||||
BEGIN_PROVIDER [ double precision, cart_to_sphe_9, (55,19) ]
|
|
||||||
&BEGIN_PROVIDER [ double precision, cart_to_sphe_norm_9, (55) ]
|
|
||||||
implicit none
|
|
||||||
BEGIN_DOC
|
|
||||||
! Spherical -> Cartesian Transformation matrix for l=9
|
|
||||||
END_DOC
|
|
||||||
cart_to_sphe_9 = 0.d0
|
|
||||||
|
|
||||||
cart_to_sphe_9 ( 3, 1) = 0.59686501473785067702d0
|
|
||||||
cart_to_sphe_9 ( 8, 1) = 0.29612797475437320937d0
|
|
||||||
cart_to_sphe_9 (10, 1) = -1.7657660842403202261d0
|
|
||||||
cart_to_sphe_9 (17, 1) = 0.26411138361943717788d0
|
|
||||||
cart_to_sphe_9 (19, 1) = -0.92214126273187869253d0
|
|
||||||
cart_to_sphe_9 (21, 1) = 2.5354692827465969076d0
|
|
||||||
cart_to_sphe_9 (30, 1) = 0.29612797475437320937d0
|
|
||||||
cart_to_sphe_9 (32, 1) = -0.92214126273187869253d0
|
|
||||||
cart_to_sphe_9 (34, 1) = 1.4846187947947014119d0
|
|
||||||
cart_to_sphe_9 (36, 1) = -1.952374120367905548d0
|
|
||||||
cart_to_sphe_9 (47, 1) = 0.59686501473785067702d0
|
|
||||||
cart_to_sphe_9 (49, 1) = -1.7657660842403202261d0
|
|
||||||
cart_to_sphe_9 (51, 1) = 2.5354692827465969076d0
|
|
||||||
cart_to_sphe_9 (53, 1) = -1.952374120367905548d0
|
|
||||||
cart_to_sphe_9 (55, 1) = 1.0d0
|
|
||||||
cart_to_sphe_9 ( 1, 2) = 0.36685490255855924707d0
|
|
||||||
cart_to_sphe_9 ( 4, 2) = 0.15916400393009351387d0
|
|
||||||
cart_to_sphe_9 ( 6, 2) = -1.5916400393009351387d0
|
|
||||||
cart_to_sphe_9 (11, 2) = 0.11811420148091719529d0
|
|
||||||
cart_to_sphe_9 (13, 2) = -0.6916059470489090194d0
|
|
||||||
cart_to_sphe_9 (15, 2) = 3.1497120394911252077d0
|
|
||||||
cart_to_sphe_9 (22, 2) = 0.098709324918124403125d0
|
|
||||||
cart_to_sphe_9 (24, 2) = -0.51549263708149354579d0
|
|
||||||
cart_to_sphe_9 (26, 2) = 1.3746470322173161221d0
|
|
||||||
cart_to_sphe_9 (28, 2) = -3.1586983973799809d0
|
|
||||||
cart_to_sphe_9 (37, 2) = 0.088975383089683195547d0
|
|
||||||
cart_to_sphe_9 (39, 2) = -0.44144152106008005653d0
|
|
||||||
cart_to_sphe_9 (41, 2) = 1.0499040131637084026d0
|
|
||||||
cart_to_sphe_9 (43, 2) = -1.4126128673922561809d0
|
|
||||||
cart_to_sphe_9 (45, 2) = 1.62697843363992129d0
|
|
||||||
cart_to_sphe_9 ( 2, 3) = 0.088975383089683195547d0
|
|
||||||
cart_to_sphe_9 ( 7, 3) = 0.098709324918124403125d0
|
|
||||||
cart_to_sphe_9 ( 9, 3) = -0.44144152106008005653d0
|
|
||||||
cart_to_sphe_9 (16, 3) = 0.11811420148091719529d0
|
|
||||||
cart_to_sphe_9 (18, 3) = -0.51549263708149354579d0
|
|
||||||
cart_to_sphe_9 (20, 3) = 1.0499040131637084026d0
|
|
||||||
cart_to_sphe_9 (29, 3) = 0.15916400393009351387d0
|
|
||||||
cart_to_sphe_9 (31, 3) = -0.6916059470489090194d0
|
|
||||||
cart_to_sphe_9 (33, 3) = 1.3746470322173161221d0
|
|
||||||
cart_to_sphe_9 (35, 3) = -1.4126128673922561809d0
|
|
||||||
cart_to_sphe_9 (46, 3) = 0.36685490255855924707d0
|
|
||||||
cart_to_sphe_9 (48, 3) = -1.5916400393009351387d0
|
|
||||||
cart_to_sphe_9 (50, 3) = 3.1497120394911252077d0
|
|
||||||
cart_to_sphe_9 (52, 3) = -3.1586983973799809d0
|
|
||||||
cart_to_sphe_9 (54, 3) = 1.62697843363992129d0
|
|
||||||
cart_to_sphe_9 ( 3, 4) = -0.83466307816035426155d0
|
|
||||||
cart_to_sphe_9 ( 8, 4) = -0.2070544267420625878d0
|
|
||||||
cart_to_sphe_9 (10, 4) = 2.3149388661875113029d0
|
|
||||||
cart_to_sphe_9 (19, 4) = 0.40297913150666282783d0
|
|
||||||
cart_to_sphe_9 (21, 4) = -2.9546917977869539993d0
|
|
||||||
cart_to_sphe_9 (30, 4) = 0.2070544267420625878d0
|
|
||||||
cart_to_sphe_9 (32, 4) = -0.40297913150666282783d0
|
|
||||||
cart_to_sphe_9 (36, 4) = 1.7063893769835631924d0
|
|
||||||
cart_to_sphe_9 (47, 4) = 0.83466307816035426155d0
|
|
||||||
cart_to_sphe_9 (49, 4) = -2.3149388661875113029d0
|
|
||||||
cart_to_sphe_9 (51, 4) = 2.9546917977869539993d0
|
|
||||||
cart_to_sphe_9 (53, 4) = -1.7063893769835631924d0
|
|
||||||
cart_to_sphe_9 ( 5, 5) = -0.43101816018790287844d0
|
|
||||||
cart_to_sphe_9 (12, 5) = -0.4187881980957120927d0
|
|
||||||
cart_to_sphe_9 (14, 5) = 1.395960660319040309d0
|
|
||||||
cart_to_sphe_9 (23, 5) = -0.4187881980957120927d0
|
|
||||||
cart_to_sphe_9 (25, 5) = 1.3623181102386339839d0
|
|
||||||
cart_to_sphe_9 (27, 5) = -2.2335370565104644944d0
|
|
||||||
cart_to_sphe_9 (38, 5) = -0.43101816018790287844d0
|
|
||||||
cart_to_sphe_9 (40, 5) = 1.395960660319040309d0
|
|
||||||
cart_to_sphe_9 (42, 5) = -2.2335370565104644944d0
|
|
||||||
cart_to_sphe_9 (44, 5) = 1.9703687322875560157d0
|
|
||||||
cart_to_sphe_9 ( 1, 6) = -0.37548796377180986812d0
|
|
||||||
cart_to_sphe_9 ( 6, 6) = 1.4661859659554465543d0
|
|
||||||
cart_to_sphe_9 (11, 6) = 0.12089373945199884835d0
|
|
||||||
cart_to_sphe_9 (13, 6) = -0.21236437647040795145d0
|
|
||||||
cart_to_sphe_9 (15, 6) = -2.417874789039976967d0
|
|
||||||
cart_to_sphe_9 (22, 6) = 0.20206443016189559856d0
|
|
||||||
cart_to_sphe_9 (24, 6) = -0.79143530297864839268d0
|
|
||||||
cart_to_sphe_9 (26, 6) = 1.0552470706381978569d0
|
|
||||||
cart_to_sphe_9 (28, 6) = 1.6165154412951647885d0
|
|
||||||
cart_to_sphe_9 (37, 6) = 0.27320762396104757397d0
|
|
||||||
cart_to_sphe_9 (39, 6) = -1.2199404645272449631d0
|
|
||||||
cart_to_sphe_9 (41, 6) = 2.417874789039976967d0
|
|
||||||
cart_to_sphe_9 (43, 6) = -2.16878304804843549d0
|
|
||||||
cart_to_sphe_9 ( 2, 7) = -0.27320762396104757397d0
|
|
||||||
cart_to_sphe_9 ( 7, 7) = -0.20206443016189559856d0
|
|
||||||
cart_to_sphe_9 ( 9, 7) = 1.2199404645272449631d0
|
|
||||||
cart_to_sphe_9 (16, 7) = -0.12089373945199884835d0
|
|
||||||
cart_to_sphe_9 (18, 7) = 0.79143530297864839268d0
|
|
||||||
cart_to_sphe_9 (20, 7) = -2.417874789039976967d0
|
|
||||||
cart_to_sphe_9 (31, 7) = 0.21236437647040795145d0
|
|
||||||
cart_to_sphe_9 (33, 7) = -1.0552470706381978569d0
|
|
||||||
cart_to_sphe_9 (35, 7) = 2.16878304804843549d0
|
|
||||||
cart_to_sphe_9 (46, 7) = 0.37548796377180986812d0
|
|
||||||
cart_to_sphe_9 (48, 7) = -1.4661859659554465543d0
|
|
||||||
cart_to_sphe_9 (50, 7) = 2.417874789039976967d0
|
|
||||||
cart_to_sphe_9 (52, 7) = -1.6165154412951647885d0
|
|
||||||
cart_to_sphe_9 ( 3, 8) = 0.80430146722719804411d0
|
|
||||||
cart_to_sphe_9 ( 8, 8) = -0.39904527606894581113d0
|
|
||||||
cart_to_sphe_9 (10, 8) = -1.7845847267806657796d0
|
|
||||||
cart_to_sphe_9 (17, 8) = -0.59316922059788797031d0
|
|
||||||
cart_to_sphe_9 (19, 8) = 1.5532816304615888184d0
|
|
||||||
cart_to_sphe_9 (21, 8) = 1.4236061294349311288d0
|
|
||||||
cart_to_sphe_9 (30, 8) = -0.39904527606894581113d0
|
|
||||||
cart_to_sphe_9 (32, 8) = 1.5532816304615888184d0
|
|
||||||
cart_to_sphe_9 (34, 8) = -2.5007351860179508607d0
|
|
||||||
cart_to_sphe_9 (47, 8) = 0.80430146722719804411d0
|
|
||||||
cart_to_sphe_9 (49, 8) = -1.7845847267806657796d0
|
|
||||||
cart_to_sphe_9 (51, 8) = 1.4236061294349311288d0
|
|
||||||
cart_to_sphe_9 ( 5, 9) = 0.83067898344030094085d0
|
|
||||||
cart_to_sphe_9 (12, 9) = 0.26903627024228973454d0
|
|
||||||
cart_to_sphe_9 (14, 9) = -2.1522901619383178764d0
|
|
||||||
cart_to_sphe_9 (23, 9) = -0.26903627024228973454d0
|
|
||||||
cart_to_sphe_9 (27, 9) = 2.1522901619383178764d0
|
|
||||||
cart_to_sphe_9 (38, 9) = -0.83067898344030094085d0
|
|
||||||
cart_to_sphe_9 (40, 9) = 2.1522901619383178764d0
|
|
||||||
cart_to_sphe_9 (42, 9) = -2.1522901619383178764d0
|
|
||||||
cart_to_sphe_9 ( 1,10) = 0.39636409043643194293d0
|
|
||||||
cart_to_sphe_9 ( 4,10) = -0.34393377440500167929d0
|
|
||||||
cart_to_sphe_9 ( 6,10) = -1.2037682104175058775d0
|
|
||||||
cart_to_sphe_9 (11,10) = -0.29776858550677551679d0
|
|
||||||
cart_to_sphe_9 (13,10) = 1.5691988753163563388d0
|
|
||||||
cart_to_sphe_9 (15,10) = 1.1910743420271020672d0
|
|
||||||
cart_to_sphe_9 (24,10) = 0.64978432507844251538d0
|
|
||||||
cart_to_sphe_9 (26,10) = -2.5991373003137700615d0
|
|
||||||
cart_to_sphe_9 (37,10) = 0.48066206207978815025d0
|
|
||||||
cart_to_sphe_9 (39,10) = -1.6693261563207085231d0
|
|
||||||
cart_to_sphe_9 (41,10) = 1.9851239033785034453d0
|
|
||||||
cart_to_sphe_9 ( 2,11) = 0.48066206207978815025d0
|
|
||||||
cart_to_sphe_9 ( 9,11) = -1.6693261563207085231d0
|
|
||||||
cart_to_sphe_9 (16,11) = -0.29776858550677551679d0
|
|
||||||
cart_to_sphe_9 (18,11) = 0.64978432507844251538d0
|
|
||||||
cart_to_sphe_9 (20,11) = 1.9851239033785034453d0
|
|
||||||
cart_to_sphe_9 (29,11) = -0.34393377440500167929d0
|
|
||||||
cart_to_sphe_9 (31,11) = 1.5691988753163563388d0
|
|
||||||
cart_to_sphe_9 (33,11) = -2.5991373003137700615d0
|
|
||||||
cart_to_sphe_9 (46,11) = 0.39636409043643194293d0
|
|
||||||
cart_to_sphe_9 (48,11) = -1.2037682104175058775d0
|
|
||||||
cart_to_sphe_9 (50,11) = 1.1910743420271020672d0
|
|
||||||
cart_to_sphe_9 ( 3,12) = -0.74463846463549402274d0
|
|
||||||
cart_to_sphe_9 ( 8,12) = 1.2930544805637086353d0
|
|
||||||
cart_to_sphe_9 (10,12) = 0.96378590571704436469d0
|
|
||||||
cart_to_sphe_9 (19,12) = -2.5166038696554342464d0
|
|
||||||
cart_to_sphe_9 (30,12) = -1.2930544805637086353d0
|
|
||||||
cart_to_sphe_9 (32,12) = 2.5166038696554342464d0
|
|
||||||
cart_to_sphe_9 (47,12) = 0.74463846463549402274d0
|
|
||||||
cart_to_sphe_9 (49,12) = -0.96378590571704436469d0
|
|
||||||
cart_to_sphe_9 ( 5,13) = -1.1535889489914915606d0
|
|
||||||
cart_to_sphe_9 (12,13) = 0.87177715295353129935d0
|
|
||||||
cart_to_sphe_9 (14,13) = 1.7435543059070625987d0
|
|
||||||
cart_to_sphe_9 (23,13) = 0.87177715295353129935d0
|
|
||||||
cart_to_sphe_9 (25,13) = -2.8358912905407192076d0
|
|
||||||
cart_to_sphe_9 (38,13) = -1.1535889489914915606d0
|
|
||||||
cart_to_sphe_9 (40,13) = 1.7435543059070625987d0
|
|
||||||
cart_to_sphe_9 ( 1,14) = -0.44314852502786805507d0
|
|
||||||
cart_to_sphe_9 ( 4,14) = 0.96132412415957630049d0
|
|
||||||
cart_to_sphe_9 ( 6,14) = 0.76905929932766104039d0
|
|
||||||
cart_to_sphe_9 (11,14) = -0.33291539937855436029d0
|
|
||||||
cart_to_sphe_9 (13,14) = -2.3392235702823930554d0
|
|
||||||
cart_to_sphe_9 (22,14) = -0.83466307816035426155d0
|
|
||||||
cart_to_sphe_9 (24,14) = 2.9059238431784376645d0
|
|
||||||
cart_to_sphe_9 (37,14) = 0.75235513151094117345d0
|
|
||||||
cart_to_sphe_9 (39,14) = -1.4930907048606177933d0
|
|
||||||
cart_to_sphe_9 ( 2,15) = -0.75235513151094117345d0
|
|
||||||
cart_to_sphe_9 ( 7,15) = 0.83466307816035426155d0
|
|
||||||
cart_to_sphe_9 ( 9,15) = 1.4930907048606177933d0
|
|
||||||
cart_to_sphe_9 (16,15) = 0.33291539937855436029d0
|
|
||||||
cart_to_sphe_9 (18,15) = -2.9059238431784376645d0
|
|
||||||
cart_to_sphe_9 (29,15) = -0.96132412415957630049d0
|
|
||||||
cart_to_sphe_9 (31,15) = 2.3392235702823930554d0
|
|
||||||
cart_to_sphe_9 (46,15) = 0.44314852502786805507d0
|
|
||||||
cart_to_sphe_9 (48,15) = -0.76905929932766104039d0
|
|
||||||
cart_to_sphe_9 ( 3,16) = 0.626706654240043952d0
|
|
||||||
cart_to_sphe_9 ( 8,16) = -2.176535018670731151d0
|
|
||||||
cart_to_sphe_9 (17,16) = 3.2353561313826025233d0
|
|
||||||
cart_to_sphe_9 (30,16) = -2.176535018670731151d0
|
|
||||||
cart_to_sphe_9 (47,16) = 0.626706654240043952d0
|
|
||||||
cart_to_sphe_9 ( 5,17) = 1.2945196985754986958d0
|
|
||||||
cart_to_sphe_9 (12,17) = -2.9348392204684739765d0
|
|
||||||
cart_to_sphe_9 (23,17) = 2.9348392204684739765d0
|
|
||||||
cart_to_sphe_9 (38,17) = -1.2945196985754986958d0
|
|
||||||
cart_to_sphe_9 ( 1,18) = 0.60904939217552380708d0
|
|
||||||
cart_to_sphe_9 ( 4,18) = -2.3781845426185916576d0
|
|
||||||
cart_to_sphe_9 (11,18) = 4.1179360680974030877d0
|
|
||||||
cart_to_sphe_9 (22,18) = -3.4414040330583097636d0
|
|
||||||
cart_to_sphe_9 (37,18) = 1.3294455750836041652d0
|
|
||||||
cart_to_sphe_9 ( 2,19) = 1.3294455750836041652d0
|
|
||||||
cart_to_sphe_9 ( 7,19) = -3.4414040330583097636d0
|
|
||||||
cart_to_sphe_9 (16,19) = 4.1179360680974030877d0
|
|
||||||
cart_to_sphe_9 (29,19) = -2.3781845426185916576d0
|
|
||||||
cart_to_sphe_9 (46,19) = 0.60904939217552380708d0
|
|
||||||
|
|
||||||
cart_to_sphe_norm_9 = (/ 1.0d0, 4.1231056256176615d0, 4.1231056256176615d0, &
|
|
||||||
9.219544457292889d0, 15.968719422671313d0, 9.219544457292889d0, &
|
|
||||||
14.86606874731851d0, 33.24154027718933d0, 33.24154027718933d0, &
|
|
||||||
14.866068747318508d0, 18.635603405463275d0, 49.30517214248421d0, &
|
|
||||||
63.652703529910404d0, 49.30517214248421d0, 18.635603405463275d0, &
|
|
||||||
18.635603405463275d0, 55.90681021638982d0, 85.39906322671229d0, &
|
|
||||||
85.39906322671229d0, 55.90681021638983d0, 18.635603405463275d0, &
|
|
||||||
14.86606874731851d0, 49.30517214248421d0, 85.39906322671229d0, &
|
|
||||||
101.04553429023969d0, 85.3990632267123d0, 49.30517214248421d0, &
|
|
||||||
14.866068747318508d0, 9.219544457292889d0, 33.24154027718933d0, &
|
|
||||||
63.652703529910404d0, 85.39906322671229d0, 85.3990632267123d0, &
|
|
||||||
63.65270352991039d0, 33.24154027718933d0, 9.219544457292887d0, &
|
|
||||||
4.1231056256176615d0, 15.968719422671313d0, 33.24154027718933d0, &
|
|
||||||
49.30517214248421d0, 55.90681021638983d0, 49.30517214248421d0, &
|
|
||||||
33.24154027718933d0, 15.968719422671313d0, 4.1231056256176615d0, 1.0d0, &
|
|
||||||
4.1231056256176615d0, 9.219544457292889d0, 14.866068747318508d0, &
|
|
||||||
18.635603405463275d0, 18.635603405463275d0, 14.866068747318508d0, &
|
|
||||||
9.219544457292887d0, 4.1231056256176615d0, 1.d0 /)
|
|
||||||
|
|
||||||
END_PROVIDER
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
@ -138,7 +138,7 @@ END_PROVIDER
|
|||||||
enddo
|
enddo
|
||||||
k = nucl_num
|
k = nucl_num
|
||||||
do i = 1, nucl_num
|
do i = 1, nucl_num
|
||||||
do ii = 1, Nucl_N_Aos(i)
|
do ii = 1, nucl_n_aos_cart(i)
|
||||||
i_ao = nucl_aos_transposed(ii,i)
|
i_ao = nucl_aos_transposed(ii,i)
|
||||||
if(ao_l(i_ao)==1)then
|
if(ao_l(i_ao)==1)then
|
||||||
! split the function into 2 s functions
|
! split the function into 2 s functions
|
||||||
@ -175,7 +175,7 @@ END_PROVIDER
|
|||||||
END_PROVIDER
|
END_PROVIDER
|
||||||
|
|
||||||
|
|
||||||
BEGIN_PROVIDER [ integer, new_Nucl_N_Aos, (new_nucl_num)]
|
BEGIN_PROVIDER [ integer, new_nucl_n_aos_cart, (new_nucl_num)]
|
||||||
&BEGIN_PROVIDER [ integer, new_nucl_aos_transposed, (new_n_AOs_max,new_nucl_num) ]
|
&BEGIN_PROVIDER [ integer, new_nucl_aos_transposed, (new_n_AOs_max,new_nucl_num) ]
|
||||||
&BEGIN_PROVIDER [ double precision, new_ao_expo_1s , (n_func_tot) ]
|
&BEGIN_PROVIDER [ double precision, new_ao_expo_1s , (n_func_tot) ]
|
||||||
&BEGIN_PROVIDER [ integer, new_ao_nucl_1s, (n_func_tot)]
|
&BEGIN_PROVIDER [ integer, new_ao_nucl_1s, (n_func_tot)]
|
||||||
@ -185,7 +185,7 @@ END_PROVIDER
|
|||||||
n_func_total = 0
|
n_func_total = 0
|
||||||
do i = 1, nucl_num
|
do i = 1, nucl_num
|
||||||
n_func = 0
|
n_func = 0
|
||||||
do ii = 1, Nucl_N_Aos(i)
|
do ii = 1, nucl_n_aos_cart(i)
|
||||||
i_ao = nucl_aos_transposed(ii,i)
|
i_ao = nucl_aos_transposed(ii,i)
|
||||||
if(ao_l(i_ao)==0)then
|
if(ao_l(i_ao)==0)then
|
||||||
do j = 1, ao_prim_num(i_ao)
|
do j = 1, ao_prim_num(i_ao)
|
||||||
@ -198,11 +198,11 @@ END_PROVIDER
|
|||||||
enddo
|
enddo
|
||||||
endif
|
endif
|
||||||
enddo
|
enddo
|
||||||
new_Nucl_N_Aos(i) = n_func
|
new_nucl_n_aos_cart(i) = n_func
|
||||||
enddo
|
enddo
|
||||||
n_nucl=nucl_num
|
n_nucl=nucl_num
|
||||||
do i = 1, nucl_num
|
do i = 1, nucl_num
|
||||||
do ii = 1, Nucl_N_Aos(i)
|
do ii = 1, nucl_n_aos_cart(i)
|
||||||
i_ao = nucl_aos_transposed(ii,i)
|
i_ao = nucl_aos_transposed(ii,i)
|
||||||
if(ao_l(i_ao)==1)then
|
if(ao_l(i_ao)==1)then
|
||||||
do j = 1, ao_prim_num(i_ao)
|
do j = 1, ao_prim_num(i_ao)
|
||||||
@ -211,14 +211,14 @@ END_PROVIDER
|
|||||||
n_nucl +=1
|
n_nucl +=1
|
||||||
new_nucl_aos_transposed(1,n_nucl) = n_func_total
|
new_nucl_aos_transposed(1,n_nucl) = n_func_total
|
||||||
new_ao_expo_1s(n_func_total) = coef
|
new_ao_expo_1s(n_func_total) = coef
|
||||||
new_Nucl_N_Aos(n_nucl)=1
|
new_nucl_n_aos_cart(n_nucl)=1
|
||||||
new_ao_nucl_1s(n_func_total) = n_nucl
|
new_ao_nucl_1s(n_func_total) = n_nucl
|
||||||
|
|
||||||
n_func_total+=1
|
n_func_total+=1
|
||||||
n_nucl +=1
|
n_nucl +=1
|
||||||
new_nucl_aos_transposed(1,n_nucl) = n_func_total
|
new_nucl_aos_transposed(1,n_nucl) = n_func_total
|
||||||
new_ao_expo_1s(n_func_total) = coef
|
new_ao_expo_1s(n_func_total) = coef
|
||||||
new_Nucl_N_Aos(n_nucl)=1
|
new_nucl_n_aos_cart(n_nucl)=1
|
||||||
new_ao_nucl_1s(n_func_total) = n_nucl
|
new_ao_nucl_1s(n_func_total) = n_nucl
|
||||||
enddo
|
enddo
|
||||||
endif
|
endif
|
||||||
|
|||||||
Loading…
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Reference in New Issue
Block a user