mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-11-05 13:03:39 +01:00
61 lines
1.4 KiB
Fortran
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
|
|
|