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qp2/src/ao_basis/aos_transp.irp.f
2019-01-25 11:39:31 +01:00

61 lines
1.4 KiB
Fortran

BEGIN_PROVIDER [ integer, Nucl_Aos_transposed, (N_AOs_max,nucl_num)]
implicit none
BEGIN_DOC
! List of AOs attached on each atom
END_DOC
integer :: i
integer, allocatable :: nucl_tmp(:)
allocate(nucl_tmp(nucl_num))
nucl_tmp = 0
Nucl_Aos = 0
do i = 1, ao_num
nucl_tmp(ao_nucl(i))+=1
Nucl_Aos_transposed(nucl_tmp(ao_nucl(i)),ao_nucl(i)) = i
enddo
deallocate(nucl_tmp)
END_PROVIDER
BEGIN_PROVIDER [double precision, ao_expo_ordered_transp_per_nucl, (ao_prim_num_max,N_AOs_max,nucl_num) ]
implicit none
integer :: i,j,k,l
do i = 1, nucl_num
do j = 1,Nucl_N_Aos(i)
k = Nucl_Aos_transposed(j,i)
do l = 1, ao_prim_num(k)
ao_expo_ordered_transp_per_nucl(l,j,i) = ao_expo_ordered_transp(l,k)
enddo
enddo
enddo
END_PROVIDER
BEGIN_PROVIDER [ integer, ao_power_ordered_transp_per_nucl, (3,N_AOs_max,nucl_num) ]
implicit none
integer :: i,j,k,l
do i = 1, nucl_num
do j = 1,Nucl_N_Aos(i)
k = Nucl_Aos_transposed(j,i)
do l = 1, 3
ao_power_ordered_transp_per_nucl(l,j,i) = ao_power(k,l)
enddo
enddo
enddo
END_PROVIDER
BEGIN_PROVIDER [ double precision, ao_coef_normalized_ordered_transp_per_nucl, (ao_prim_num_max,N_AOs_max,nucl_num) ]
implicit none
integer :: i,j,k,l
do i = 1, nucl_num
do j = 1,Nucl_N_Aos(i)
k = Nucl_Aos_transposed(j,i)
do l = 1, ao_prim_num(k)
ao_coef_normalized_ordered_transp_per_nucl(l,j,i) = ao_coef_normalized_ordered_transp(l,k)
enddo
enddo
enddo
END_PROVIDER