48 lines
1.7 KiB
Fortran
48 lines
1.7 KiB
Fortran
BEGIN_PROVIDER [double precision, mo_nucl_elec_integral, (mo_tot_num,mo_tot_num)]
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implicit none
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BEGIN_DOC
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! interaction nuclear electron on the MO basis
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END_DOC
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if (read_mo_one_integrals) then
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call read_one_e_integrals('mo_ne_integral', mo_nucl_elec_integral, &
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size(mo_nucl_elec_integral,1), size(mo_nucl_elec_integral,2))
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print *, 'MO N-e integrals read from disk'
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else
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call ao_to_mo( &
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ao_nucl_elec_integral, &
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size(ao_nucl_elec_integral,1), &
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mo_nucl_elec_integral, &
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size(mo_nucl_elec_integral,1) &
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)
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endif
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if (write_mo_one_integrals) then
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call write_one_e_integrals('mo_ne_integral', mo_nucl_elec_integral, &
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size(mo_nucl_elec_integral,1), size(mo_nucl_elec_integral,2))
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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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BEGIN_PROVIDER [double precision, mo_nucl_elec_integral_per_atom, (mo_tot_num,mo_tot_num,nucl_num)]
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implicit none
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BEGIN_DOC
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! mo_nucl_elec_integral_per_atom(i,j,k) = -<MO(i)|1/|r-Rk|MO(j)>
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! where Rk is the geometry of the kth atom
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END_DOC
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integer :: k
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mo_nucl_elec_integral_per_atom = 0.d0
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do k = 1, nucl_num
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call ao_to_mo( &
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ao_nucl_elec_integral_per_atom(1,1,k), &
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size(ao_nucl_elec_integral_per_atom,1), &
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mo_nucl_elec_integral_per_atom(1,1,k), &
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size(mo_nucl_elec_integral_per_atom,1) &
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)
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enddo
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END_PROVIDER
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