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cleanup

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This commit is contained in:
Kevin Gasperich 2020-02-18 14:20:49 -06:00
parent 02c6539daa
commit b3390f2fa3
1 changed files with 1 additions and 49 deletions
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50
src/ao_two_e_ints/df_ao_ints.irp.f
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! 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