diff --git a/src/ao_two_e_ints/df_ao_ints.irp.f b/src/ao_two_e_ints/df_ao_ints.irp.f index 3c82c703..870f81be 100644 --- a/src/ao_two_e_ints/df_ao_ints.irp.f +++ b/src/ao_two_e_ints/df_ao_ints.irp.f @@ -1,52 +1,4 @@ -! BEGIN_PROVIDER [double precision, df_ao_integrals_real, (ao_num_per_kpt,ao_num_per_kpt,df_num,kpt_pair_num)] -! &BEGIN_PROVIDER [double precision, df_ao_integrals_imag, (ao_num_per_kpt,ao_num_per_kpt,df_num,kpt_pair_num)] -! &BEGIN_PROVIDER [complex*16, df_ao_integrals_complex, (ao_num_per_kpt,ao_num_per_kpt,df_num,kpt_pair_num)] -! implicit none -! BEGIN_DOC -! ! df AO integrals -! END_DOC -! integer :: i,j,k,l -! -! if (read_df_ao_integrals) then -! df_ao_integrals_real = 0.d0 -! df_ao_integrals_imag = 0.d0 -! call ezfio_get_ao_two_e_ints_df_ao_integrals_real(df_ao_integrals_real) -! call ezfio_get_ao_two_e_ints_df_ao_integrals_imag(df_ao_integrals_imag) -! print *, 'df AO integrals read from disk' -! do l=1,kpt_pair_num -! do k=1,df_num -! do j=1,ao_num_per_kpt -! do i=1,ao_num_per_kpt -! df_ao_integrals_complex(i,j,k,l) = dcmplx(df_ao_integrals_real(i,j,k,l), & -! df_ao_integrals_imag(i,j,k,l)) -! enddo -! enddo -! enddo -! enddo -! else -! print*,'df ao integrals must be provided',irp_here -! stop -1 -! endif -! -! if (write_df_ao_integrals) then -! ! this probably shouldn't happen -! do l=1,kpt_pair_num -! do k=1,df_num -! do j=1,ao_num_per_kpt -! do i=1,ao_num_per_kpt -! df_ao_integrals_real(i,j,k,l) = dble(df_ao_integrals_complex(i,j,k,l)) -! df_ao_integrals_imag(i,j,k,l) = dimag(df_ao_integrals_complex(i,j,k,l)) -! enddo -! enddo -! enddo -! enddo -! call ezfio_set_ao_two_e_ints_df_ao_integrals_real(df_ao_integrals_real) -! call ezfio_set_ao_two_e_ints_df_ao_integrals_imag(df_ao_integrals_imag) -! print *, 'df AO integrals written to disk' -! endif -! -! END_PROVIDER - BEGIN_PROVIDER [complex*16, df_ao_integrals_complex, (ao_num_per_kpt,ao_num_per_kpt,df_num,kpt_pair_num)] +BEGIN_PROVIDER [complex*16, df_ao_integrals_complex, (ao_num_per_kpt,ao_num_per_kpt,df_num,kpt_pair_num)] implicit none BEGIN_DOC ! df AO integrals