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27 lines
834 B
Fortran
27 lines
834 B
Fortran
BEGIN_PROVIDER [ double precision, mo_one_e_integrals,(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(mo_one_e_integrals)
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ELSE
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mo_one_e_integrals = mo_integrals_n_e + mo_kinetic_integrals
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IF (DO_PSEUDO) THEN
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mo_one_e_integrals += mo_pseudo_integrals
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ENDIF
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ENDIF
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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(mo_one_e_integrals)
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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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