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clean eigenvectors in CI lapack diag

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Anthony Scemama 2020-11-11 12:24:32 +01:00
parent 95be88c7e7
commit 1b6abd2601
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src/davidson/diagonalize_ci.irp.f
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@ -110,6 +110,7 @@ END_PROVIDER
H_prime(j,j) = H_prime(j,j) - alpha*expected_s2 H_prime(j,j) = H_prime(j,j) - alpha*expected_s2
enddo enddo
call lapack_diag(eigenvalues,eigenvectors,H_prime,size(H_prime,1),N_det) call lapack_diag(eigenvalues,eigenvectors,H_prime,size(H_prime,1),N_det)
call nullify_small_elements(N_det,N_det,eigenvectors,size(eigenvectors,1),1.d-12)
CI_electronic_energy(:) = 0.d0 CI_electronic_energy(:) = 0.d0
i_state = 0 i_state = 0
allocate (s2_eigvalues(N_det)) allocate (s2_eigvalues(N_det))