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47 lines
1.3 KiB
Fortran
47 lines
1.3 KiB
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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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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BEGIN_PROVIDER [ double precision, mo_one_e_integrals_diag,(mo_num)]
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implicit none
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integer :: i
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BEGIN_DOC
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! diagonal elements of mo_one_e_integrals or mo_one_e_integrals_complex
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END_DOC
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if (is_complex) then
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integer :: k,i_shft
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PROVIDE mo_one_e_integrals_kpts
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do k=1,kpt_num
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i_shft = (k-1)*mo_num_per_kpt
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do i=1,mo_num_per_kpt
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mo_one_e_integrals_diag(i+i_shft) = dble(mo_one_e_integrals_kpts(i,i,k))
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enddo
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enddo
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else
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PROVIDE mo_one_e_integrals
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do i=1,mo_num
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mo_one_e_integrals_diag(i) = mo_one_e_integrals(i,i)
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enddo
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endif
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END_PROVIDER
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