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47 lines
1.7 KiB
Fortran
47 lines
1.7 KiB
Fortran
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BEGIN_PROVIDER [double precision, mo_integrals_n_e_real, (mo_num,mo_num)]
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&BEGIN_PROVIDER [double precision, mo_integrals_n_e_imag, (mo_num,mo_num)]
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&BEGIN_PROVIDER [complex*16, mo_integrals_n_e_complex, (mo_num,mo_num)]
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implicit none
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BEGIN_DOC
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! Kinetic energy integrals in the MO basis
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END_DOC
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integer :: i,j
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if (read_mo_integrals_e_n) then
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mo_integrals_n_e_real = 0.d0
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mo_integrals_n_e_imag = 0.d0
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call ezfio_get_mo_one_e_ints_mo_integrals_e_n_real(mo_integrals_n_e_real)
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call ezfio_get_mo_one_e_ints_mo_integrals_e_n_imag(mo_integrals_n_e_imag)
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print *, 'MO N-e integrals read from disk'
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do i=1,mo_num
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do j=1,mo_num
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mo_integrals_n_e_complex(j,i) = dcmplx(mo_integrals_n_e_real(j,i), &
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mo_integrals_n_e_imag(j,i))
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enddo
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enddo
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else
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call ao_to_mo_complex( &
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ao_integrals_n_e_complex, &
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size(ao_integrals_n_e_complex,1), &
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mo_integrals_n_e_complex, &
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size(mo_integrals_n_e_complex,1) &
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)
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endif
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if (write_mo_integrals_e_n) then
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!mo_integrals_n_e_real = 0.d0
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!mo_integrals_n_e_imag = 0.d0
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do i=1,mo_num
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do j=1,mo_num
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mo_integrals_n_e_real(j,i)=dble(mo_integrals_n_e_complex(j,i))
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mo_integrals_n_e_imag(j,i)=dimag(mo_integrals_n_e_complex(j,i))
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enddo
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enddo
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call ezfio_set_mo_one_e_ints_mo_integrals_e_n_real(mo_integrals_n_e_real)
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call ezfio_set_mo_one_e_ints_mo_integrals_e_n_imag(mo_integrals_n_e_imag)
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print *, 'MO N-e integrals written to disk'
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endif
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END_PROVIDER
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