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Better convergence of MRCC
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@ -884,28 +884,26 @@ END_PROVIDER
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!$OMP END PARALLEL
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res = 0.d0
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if (res < resold) then
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do a_coll=1,nactive ! nex
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a_col = active_pp_idx(a_coll)
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do j=1,N_det_non_ref
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i = A_ind(j,a_coll)
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if (i==0) exit
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rho_mrcc(i,s) = rho_mrcc(i,s) + A_val(j,a_coll) * X_new(a_col)
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enddo
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res = res + (X_new(a_col) - X(a_col))*(X_new(a_col) - X(a_col))
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X(a_col) = X_new(a_col)
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end do
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factor = 1.d0
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else
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do a_coll=1,nactive ! nex
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a_col = active_pp_idx(a_coll)
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do j=1,N_det_non_ref
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i = A_ind(j,a_coll)
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if (i==0) exit
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rho_mrcc(i,s) = rho_mrcc(i,s) + A_val(j,a_coll) * X_new(a_col)
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enddo
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res = res + (X_new(a_col) - X(a_col))*(X_new(a_col) - X(a_col))
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X(a_col) = X_new(a_col)
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end do
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if (res > resold) then
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factor = -factor * 0.5d0
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endif
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resold = res
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if(mod(k, 100) == 0) then
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print *, "res ", k, res
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print *, "res ", k, res, factor
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end if
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if(res < 1d-9) exit
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