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https://github.com/LCPQ/quantum_package
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Fixed multi-state efficiency
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fa7144ece6
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@ -49,7 +49,7 @@ logical function testTeethBuilding(minF, N)
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allocate(tilde_w(N_det_generators), tilde_cW(0:N_det_generators))
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allocate(tilde_w(N_det_generators), tilde_cW(0:N_det_generators))
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do i=1,N_det_generators
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do i=1,N_det_generators
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tilde_w(i) = psi_coef_sorted_gen(i,pt2_stoch_istate)**2 + 1.d-20
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tilde_w(i) = psi_coef_sorted_gen(i,pt2_stoch_istate)**2 !+ 1.d-20
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enddo
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enddo
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double precision :: norm
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double precision :: norm
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@ -479,7 +479,7 @@ END_PROVIDER
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tilde_cW(0) = 0d0
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tilde_cW(0) = 0d0
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do i=1,N_det_generators
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do i=1,N_det_generators
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tilde_w(i) = psi_coef_sorted_gen(i,pt2_stoch_istate)**2 + 1.d-20
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tilde_w(i) = psi_coef_sorted_gen(i,pt2_stoch_istate)**2 !+ 1.d-20
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enddo
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enddo
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double precision :: norm
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double precision :: norm
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@ -13,8 +13,7 @@ BEGIN_PROVIDER [ integer, N_det_generators ]
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N_det_generators = N_det
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N_det_generators = N_det
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do i=1,N_det
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do i=1,N_det
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norm = norm - psi_average_norm_contrib_sorted(i)
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norm = norm - psi_average_norm_contrib_sorted(i)
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if (psi_average_norm_contrib_sorted(i) == 0.d0) exit
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if (norm - 1.d-12 < 1.d0 - threshold_generators) then
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if (norm < 1.d0 - threshold_generators) then
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N_det_generators = i
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N_det_generators = i
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exit
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exit
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endif
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endif
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@ -13,8 +13,7 @@ BEGIN_PROVIDER [ integer, N_det_selectors]
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norm = 1.d0
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norm = 1.d0
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do i=1,N_det
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do i=1,N_det
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norm = norm - psi_average_norm_contrib_sorted(i)
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norm = norm - psi_average_norm_contrib_sorted(i)
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if (psi_average_norm_contrib_sorted(i) == 0.d0) exit
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if (norm - 1.d-12 < 1.d0 - threshold_selectors) then
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if (norm < 1.d0 - threshold_selectors) then
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N_det_selectors = i
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N_det_selectors = i
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exit
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exit
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endif
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endif
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