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Test in lambda

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This commit is contained in:
Anthony Scemama 2016-04-01 00:05:44 +02:00
parent fcd0b39077
commit 3b2735886e
1 changed files with 2 additions and 1 deletions
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3
plugins/MRCC_Utils/mrcc_utils.irp.f
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@ -21,7 +21,8 @@ BEGIN_PROVIDER [ double precision, lambda_mrcc, (N_states,psi_det_size) ]
endif endif
lambda_mrcc(k,i) = min(0.d0,psi_non_ref_coef(i,k)/ihpsi_current(k) ) lambda_mrcc(k,i) = min(0.d0,psi_non_ref_coef(i,k)/ihpsi_current(k) )
lambda_pert = 1.d0 / (psi_ref_energy_diagonalized(k)-hii) lambda_pert = 1.d0 / (psi_ref_energy_diagonalized(k)-hii)
if (lambda_pert / lambda_mrcc(k,i) < 0.5d0 ) then if ((lambda_pert < 0.5d0 * lambda_mrcc(k,i)).or. &
(lambda_pert > 2.0d0 * lambda_mrcc(k,i)) ) then
i_pert_count += 1 i_pert_count += 1
lambda_mrcc(k,i) = 0.d0 lambda_mrcc(k,i) = 0.d0
endif endif