58 lines
1.6 KiB
Fortran
58 lines
1.6 KiB
Fortran
BEGIN_PROVIDER [ double precision, ao_one_e_integrals,(ao_num,ao_num)]
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&BEGIN_PROVIDER [ double precision, ao_one_e_integrals_diag,(ao_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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! One-electron Hamiltonian in the |AO| basis.
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END_DOC
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IF (read_ao_one_e_integrals) THEN
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call ezfio_get_ao_one_e_ints_ao_one_e_integrals(ao_one_e_integrals)
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ELSE
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ao_one_e_integrals = ao_integrals_n_e + ao_kinetic_integrals
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ENDIF
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DO j = 1, ao_num
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ao_one_e_integrals_diag(j) = ao_one_e_integrals(j,j)
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ENDDO
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IF (write_ao_one_e_integrals) THEN
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call ezfio_set_ao_one_e_ints_ao_one_e_integrals(ao_one_e_integrals)
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print *, 'AO 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, ao_one_e_integrals_imag,(ao_num,ao_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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! One-electron Hamiltonian in the |AO| basis.
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END_DOC
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IF (read_ao_one_e_integrals) THEN
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call ezfio_get_ao_one_e_ints_ao_one_e_integrals(ao_one_e_integrals_imag)
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ELSE
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print *, irp_here, ': Not yet implemented'
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stop -1
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ENDIF
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IF (write_ao_one_e_integrals) THEN
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call ezfio_set_ao_one_e_ints_ao_one_e_integrals(ao_one_e_integrals_imag)
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print *, 'AO 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, ao_one_e_integrals_from_mo, (ao_num, ao_num)]
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implicit none
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BEGIN_DOC
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! Integrals of the one e hamiltonian obtained from the integrals on the MO basis
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!
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! WARNING : this is equal to ao_one_e_integrals only if the AO and MO basis have the same number of functions
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END_DOC
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call mo_to_ao(mo_one_e_integrals,mo_num,ao_one_e_integrals_from_mo,ao_num)
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END_PROVIDER
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