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https://github.com/LCPQ/quantum_package
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24 lines
733 B
Fortran
24 lines
733 B
Fortran
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BEGIN_PROVIDER [ logical, initialize_mrcc_E0_denominator ]
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implicit none
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BEGIN_DOC
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! If true, initialize mrcc_E0_denominator
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END_DOC
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initialize_mrcc_E0_denominator = .True.
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, mrcc_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 mrcc
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END_DOC
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if (initialize_mrcc_E0_denominator) then
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mrcc_E0_denominator(1:N_states) = psi_energy(1:N_states)
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! mrcc_E0_denominator(1:N_states) = HF_energy - nuclear_repulsion
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! mrcc_E0_denominator(1:N_states) = barycentric_electronic_energy(1:N_states)
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call write_double(6,mrcc_E0_denominator(1)+nuclear_repulsion, 'mrcc Energy denominator')
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else
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mrcc_E0_denominator = -huge(1.d0)
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endif
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END_PROVIDER
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