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https://github.com/QuantumPackage/qp2.git
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50 lines
1.7 KiB
Fortran
50 lines
1.7 KiB
Fortran
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BEGIN_PROVIDER [double precision, df_ao_integrals_real, (ao_kpt_num,ao_kpt_num,df_num,kpt_pair_num)]
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&BEGIN_PROVIDER [double precision, df_ao_integrals_imag, (ao_kpt_num,ao_kpt_num,df_num,kpt_pair_num)]
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&BEGIN_PROVIDER [complex*16, df_ao_integrals_complex, (ao_kpt_num,ao_kpt_num,df_num,kpt_pair_num)]
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implicit none
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BEGIN_DOC
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! df AO integrals
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END_DOC
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integer :: i,j,k,l
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if (read_df_ao_integrals) then
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df_ao_integrals_real = 0.d0
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df_ao_integrals_imag = 0.d0
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call ezfio_get_ao_two_e_ints_df_ao_integrals_real(df_ao_integrals_real)
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call ezfio_get_ao_two_e_ints_df_ao_integrals_imag(df_ao_integrals_imag)
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print *, 'df AO integrals read from disk'
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do l=1,kpt_pair_num
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do k=1,df_num
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do j=1,ao_kpt_num
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do i=1,ao_kpt_num
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df_ao_integrals_complex(i,j,k,l) = dcmplx(df_ao_integrals_real(i,j,k,l), &
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df_ao_integrals_imag(i,j,k,l))
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enddo
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enddo
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enddo
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enddo
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else
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print*,'df ao integrals must be provided',irp_here
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stop -1
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endif
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if (write_df_ao_integrals) then
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! this probably shouldn't happen
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do l=1,kpt_pair_num
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do k=1,df_num
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do j=1,ao_kpt_num
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do i=1,ao_kpt_num
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df_ao_integrals_real(i,j,k,l) = dble(df_ao_integrals_complex(i,j,k,l))
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df_ao_integrals_imag(i,j,k,l) = dimag(df_ao_integrals_complex(i,j,k,l))
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enddo
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enddo
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enddo
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enddo
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call ezfio_set_ao_two_e_ints_df_ao_integrals_real(df_ao_integrals_real)
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call ezfio_set_ao_two_e_ints_df_ao_integrals_imag(df_ao_integrals_imag)
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print *, 'df AO integrals written to disk'
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endif
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END_PROVIDER
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