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Added rho in MRCC-nolambda
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@ -663,8 +663,6 @@ END_PROVIDER
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if(AtA_size > size(AtA_val)) stop "SIZA"
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if(AtA_size > size(AtA_val)) stop "SIZA"
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print *, "ATA SIZE", ata_size
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print *, "ATA SIZE", ata_size
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integer :: iproc, omp_get_thread_num
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iproc = omp_get_thread_num()
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do i=1,nex
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do i=1,nex
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x(i) = AtB(i)
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x(i) = AtB(i)
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enddo
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enddo
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@ -705,7 +703,7 @@ END_PROVIDER
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print *, "residu ", k, res
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print *, "residu ", k, res
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end if
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end if
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if(res < 1d-16) exit
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if(res < 1d-10) exit
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end do
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end do
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norm = 0.d0
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norm = 0.d0
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@ -754,6 +752,7 @@ double precision function get_dij_index(II, i, s, Nint)
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if(lambda_type == 0) then
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if(lambda_type == 0) then
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get_dij_index = get_dij(psi_ref(1,1,II), psi_non_ref(1,1,i), s, Nint)
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get_dij_index = get_dij(psi_ref(1,1,II), psi_non_ref(1,1,i), s, Nint)
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get_dij_index = get_dij_index * rho_mrcc(i,s)
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else
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else
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call i_h_j(psi_ref(1,1,II), psi_non_ref(1,1,i), Nint, HIi)
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call i_h_j(psi_ref(1,1,II), psi_non_ref(1,1,i), Nint, HIi)
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get_dij_index = HIi * lambda_mrcc(s, i)
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get_dij_index = HIi * lambda_mrcc(s, i)
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