2017-12-15 16:21:04 +01:00
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BEGIN_PROVIDER [ logical, initialize_dress_E0_denominator ]
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implicit none
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BEGIN_DOC
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! If true, initialize dress_E0_denominator
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END_DOC
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initialize_dress_E0_denominator = .True.
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, dress_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 dress
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END_DOC
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2018-03-05 17:04:26 +01:00
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integer :: i
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2017-12-15 16:21:04 +01:00
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if (initialize_dress_E0_denominator) then
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2018-03-05 17:04:26 +01:00
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call u_0_H_u_0(dress_E0_denominator,psi_coef,N_det,psi_det,N_int,N_states,size(psi_coef,1))
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do i=N_det+1,N_states
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dress_E0_denominator(i) = 0.d0
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enddo
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2017-12-15 16:21:04 +01:00
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call write_double(6,dress_E0_denominator(1)+nuclear_repulsion, 'dress Energy denominator')
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else
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dress_E0_denominator = -huge(1.d0)
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endif
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END_PROVIDER
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