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https://github.com/LCPQ/quantum_package
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Merge branch 'develop'
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commit
3ef5c490ef
@ -842,8 +842,8 @@ END_PROVIDER
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endif
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f = psi_non_ref_coef(i,s) / rho_mrcc(i,s)
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! Avoid numerical instabilities
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f = min(f, 10.d0)
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f = max(f, -10.d0)
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f = min(f,10.d0)
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f = max(f,-10.d0)
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norm = norm + f*f *rho_mrcc(i,s)*rho_mrcc(i,s)
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rho_mrcc(i,s) = f
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enddo
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@ -76,16 +76,16 @@ subroutine run_pt2(N_st,energy)
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threshold_generators = 0.999d0
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N_det_generators = lambda_mrcc_pt3(0) + N_det_ref
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N_det_selectors = lambda_mrcc_pt3(0) + N_det_ref
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N_det_generators = lambda_mrcc_pt3(0)
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N_det_selectors = lambda_mrcc_pt3(0)
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psi_det_generators(:,:,:N_det_ref) = psi_ref(:,:,:N_det_ref)
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psi_selectors(:,:,:N_det_ref) = psi_ref(:,:,:N_det_ref)
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psi_coef_generators(:N_det_ref,:) = psi_ref_coef(:N_det_ref,:)
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psi_selectors_coef(:N_det_ref,:) = psi_ref_coef(:N_det_ref,:)
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! psi_det_generators(:,:,:N_det_ref) = psi_ref(:,:,:N_det_ref)
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! psi_selectors(:,:,:N_det_ref) = psi_ref(:,:,:N_det_ref)
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! psi_coef_generators(:N_det_ref,:) = psi_ref_coef(:N_det_ref,:)
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! psi_selectors_coef(:N_det_ref,:) = psi_ref_coef(:N_det_ref,:)
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do i=N_det_ref+1,N_det_generators
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j = lambda_mrcc_pt3(i-N_det_ref)
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do i=1,N_det_generators
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j = lambda_mrcc_pt3(i)
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do k=1,N_int
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psi_det_generators(k,1,i) = psi_non_ref(k,1,j)
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psi_det_generators(k,2,i) = psi_non_ref(k,2,j)
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@ -133,9 +133,9 @@ subroutine run_pt2(N_st,energy)
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print *, "2-3 :",pt2, pt3
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print *, "3-2 :",pt3, pt2
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print *, lambda_mrcc_pt3(0), N_det, N_det_ref, psi_coef(1,1), psi_ref_coef(1,1)
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pt2 = pt2 - pt3
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pt2 = pt3 - pt2
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print *, 'Final step'
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print *, 'N_det = ', N_det
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