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40 lines
1.5 KiB
FortranFixed
40 lines
1.5 KiB
FortranFixed
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BEGIN_PROVIDER [ double precision, mo_one_e_integrals_real,(mo_num,mo_num)]
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&BEGIN_PROVIDER [ double precision, mo_one_e_integrals_imag,(mo_num,mo_num)]
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&BEGIN_PROVIDER [ complex*16, mo_one_e_integrals_complex,(mo_num,mo_num)]
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implicit none
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integer :: i,j,n,l
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BEGIN_DOC
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! array of the one-electron Hamiltonian on the |MO| basis :
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! sum of the kinetic and nuclear electronic potentials (and pseudo potential if needed)
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END_DOC
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print*,'Providing the one-electron integrals'
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IF (read_mo_one_e_integrals) THEN
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call ezfio_get_mo_one_e_ints_mo_one_e_integrals_real(mo_one_e_integrals_real)
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call ezfio_get_mo_one_e_ints_mo_one_e_integrals_imag(mo_one_e_integrals_imag)
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ELSE
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mo_one_e_integrals_real = mo_integrals_n_e_real + mo_kinetic_integrals_real
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mo_one_e_integrals_imag = mo_integrals_n_e_imag + mo_kinetic_integrals_imag
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IF (DO_PSEUDO) THEN
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mo_one_e_integrals_real += mo_pseudo_integrals_real
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mo_one_e_integrals_imag += mo_pseudo_integrals_imag
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ENDIF
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ENDIF
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do i=1,mo_num
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do j=1,mo_num
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mo_one_e_integrals_complex(j,i)=dcmplx(mo_one_e_integrals_real(j,i), &
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mo_one_e_integrals_imag(j,i))
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enddo
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enddo
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IF (write_mo_one_e_integrals) THEN
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call ezfio_set_mo_one_e_ints_mo_one_e_integrals_real(mo_one_e_integrals_real)
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call ezfio_set_mo_one_e_ints_mo_one_e_integrals_imag(mo_one_e_integrals_imag)
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print *, 'MO one-e integrals written to disk'
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ENDIF
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END_PROVIDER
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