2017-01-16 18:19:00 +01:00
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BEGIN_PROVIDER [ logical, initialize_pt2_E0_denominator ]
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implicit none
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BEGIN_DOC
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! If true, initialize pt2_E0_denominator
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END_DOC
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initialize_pt2_E0_denominator = .True.
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END_PROVIDER
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2016-11-11 23:42:59 +01:00
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BEGIN_PROVIDER [ double precision, pt2_E0_denominator, (N_states) ]
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implicit none
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BEGIN_DOC
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! E0 in the denominator of the PT2
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END_DOC
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2017-01-16 18:19:00 +01:00
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if (initialize_pt2_E0_denominator) then
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2017-04-12 15:05:48 +02:00
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pt2_E0_denominator(1:N_states) = psi_energy(1:N_states)
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2017-10-27 12:20:00 +02:00
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! call ezfio_get_full_ci_zmq_energy(pt2_E0_denominator(1))
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! pt2_E0_denominator(1) -= nuclear_repulsion
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2016-11-14 19:43:07 +01:00
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! pt2_E0_denominator(1:N_states) = HF_energy - nuclear_repulsion
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! pt2_E0_denominator(1:N_states) = barycentric_electronic_energy(1:N_states)
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2017-01-16 18:19:00 +01:00
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call write_double(6,pt2_E0_denominator(1)+nuclear_repulsion, 'PT2 Energy denominator')
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else
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pt2_E0_denominator = -huge(1.d0)
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endif
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2016-11-11 23:42:59 +01:00
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END_PROVIDER
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