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https://github.com/QuantumPackage/qp2.git
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69 lines
1.5 KiB
Fortran
69 lines
1.5 KiB
Fortran
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! ---
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BEGIN_PROVIDER [ integer, nucl_aos_transposed, (n_AOs_max,nucl_num)]
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BEGIN_DOC
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! List of AOs attached on each atom
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END_DOC
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implicit none
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integer :: i
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integer, allocatable :: nucl_tmp(:)
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allocate(nucl_tmp(nucl_num))
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nucl_tmp = 0
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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_Aos_transposed(nucl_tmp(ao_cart_nucl(i)),ao_cart_nucl(i)) = i
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enddo
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deallocate(nucl_tmp)
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END_PROVIDER
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! ---
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BEGIN_PROVIDER [double precision, ao_cart_expo_ordered_transp_per_nucl, (ao_cart_prim_num_max,N_AOs_max,nucl_num) ]
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implicit none
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integer :: i,j,k,l
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do i = 1, nucl_num
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do j = 1,Nucl_N_Aos(i)
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k = Nucl_Aos_transposed(j,i)
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do l = 1, ao_cart_prim_num(k)
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ao_cart_expo_ordered_transp_per_nucl(l,j,i) = ao_cart_expo_ordered_transp(l,k)
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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 [ integer, ao_cart_power_ordered_transp_per_nucl, (3,N_AOs_max,nucl_num) ]
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implicit none
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integer :: i,j,k,l
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do i = 1, nucl_num
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do j = 1,Nucl_N_Aos(i)
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k = Nucl_Aos_transposed(j,i)
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do l = 1, 3
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ao_cart_power_ordered_transp_per_nucl(l,j,i) = ao_cart_power(k,l)
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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_coef_normalized_ordered_transp_per_nucl, (ao_cart_prim_num_max,N_AOs_max,nucl_num) ]
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implicit none
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integer :: i,j,k,l
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do i = 1, nucl_num
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do j = 1,Nucl_N_Aos(i)
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k = Nucl_Aos_transposed(j,i)
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do l = 1, ao_cart_prim_num(k)
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ao_cart_coef_normalized_ordered_transp_per_nucl(l,j,i) = ao_cart_coef_normalized_ordered_transp(l,k)
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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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