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Bug in diagonalize CI

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This commit is contained in:
Anthony Scemama 2016-06-16 00:14:02 +02:00
parent 5502f94503
commit 149c69b161
1 changed files with 208 additions and 210 deletions
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8
src/Determinants/diagonalize_CI.irp.f
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@ -125,8 +125,6 @@ END_PROVIDER
CI_eigenvectors_s2(i_state+i_other_state) = s2 CI_eigenvectors_s2(i_state+i_other_state) = s2
enddo enddo
deallocate(index_good_state_array,good_state_array)
else else
print*,'' print*,''
print*,'!!!!!!!! WARNING !!!!!!!!!' print*,'!!!!!!!! WARNING !!!!!!!!!'
@ -145,6 +143,7 @@ END_PROVIDER
CI_eigenvectors_s2(j) = s2_eigvalues(j) CI_eigenvectors_s2(j) = s2_eigvalues(j)
enddo enddo
endif endif
deallocate(index_good_state_array,good_state_array)
deallocate(s2_eigvalues) deallocate(s2_eigvalues)
else else
! Select the "N_states_diag" states of lowest energy ! Select the "N_states_diag" states of lowest energy
@ -226,8 +225,6 @@ END_PROVIDER
call u0_H_u_0(e_0,CI_eigenvectors(1,i_state + i_other_state),n_det,psi_det,N_int) call u0_H_u_0(e_0,CI_eigenvectors(1,i_state + i_other_state),n_det,psi_det,N_int)
CI_electronic_energy(i_state + i_other_state) = e_0 CI_electronic_energy(i_state + i_other_state) = e_0
enddo enddo
deallocate(index_good_state_array,good_state_array)
else else
@ -250,8 +247,9 @@ END_PROVIDER
deallocate(e_array,iorder) deallocate(e_array,iorder)
endif endif
deallocate(s2_eigvalues) deallocate(s2_eigvalues)
endif deallocate(index_good_state_array,good_state_array)
endif
END_PROVIDER END_PROVIDER