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https://github.com/LCPQ/quantum_package
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Introduced provider for psi_ref_coef_normalized
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@ -1,7 +1,8 @@
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program mrcc_noiter
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implicit none
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read_wf = .True.
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SOFT_TOUCH read_wf
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threshold_generators = .9999d0
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SOFT_TOUCH read_wf threshold_generators
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call print_cas_coefs
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call set_generators_bitmasks_as_holes_and_particles
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call run
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@ -12,7 +12,7 @@ BEGIN_PROVIDER [ double precision, lambda_mrcc, (N_states,psi_det_size) ]
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lambda_mrcc = 0.d0
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do i=1,N_det_non_ref
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call i_h_psi(psi_non_ref(1,1,i), psi_ref, psi_ref_coef, N_int, N_det_ref,&
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call i_h_psi(psi_non_ref(1,1,i), psi_ref, psi_ref_coef_normalized, N_int, N_det_ref,&
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size(psi_ref_coef,1), N_states,ihpsi_current)
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call i_H_j(psi_non_ref(1,1,i),psi_non_ref(1,1,i),N_int,hii)
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do k=1,N_states
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@ -21,8 +21,7 @@ BEGIN_PROVIDER [ double precision, lambda_mrcc, (N_states,psi_det_size) ]
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endif
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lambda_mrcc(k,i) = min(0.d0,psi_non_ref_coef(i,k)/ihpsi_current(k) )
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lambda_pert = 1.d0 / (psi_ref_energy_diagonalized(k)-hii)
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if ((lambda_pert < 0.5d0 * lambda_mrcc(k,i)).or. &
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(lambda_pert > 2.0d0 * lambda_mrcc(k,i)) ) then
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if (lambda_pert / lambda_mrcc(k,i) < 0.5d0) then
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i_pert_count += 1
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lambda_mrcc(k,i) = 0.d0
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endif
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@ -23,7 +23,21 @@ use bitmasks
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psi_ref_coef(i,k) = psi_cas_coef(i,k)
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enddo
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enddo
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call normalize(psi_ref_coef, N_det_ref)
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, psi_ref_coef_normalized, (psi_det_size,n_states) ]
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implicit none
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BEGIN_DOC
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! Normalized coefficients of the reference
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END_DOC
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integer :: i,j,k
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do k=1,N_states
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do j=1,N_det_ref
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psi_ref_coef_normalized(j,k) = psi_ref_coef(j,k)
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enddo
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call normalize(psi_ref_coef_normalized(1,k), N_det_ref)
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enddo
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END_PROVIDER
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