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Anthony Scemama 2016-11-11 23:42:59 +01:00
parent b97ca19a8c
commit b51cfbcfbe
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plugins/Full_CI_ZMQ/energy.irp.f Normal file
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BEGIN_PROVIDER [ double precision, pt2_E0_denominator, (N_states) ]
implicit none
BEGIN_DOC
! E0 in the denominator of the PT2
END_DOC
pt2_E0_denominator(:) = CI_electronic_energy(:)
! pt2_E0_denominator(:) = HF_energy - nuclear_repulsion
! pt2_E0_denominator(:) = barycentric_electronic_energy(:)
call write_double(6,pt2_E0_denominator(1)+nuclear_repulsion, 'PT2 Energy denominator')
END_PROVIDER