BEGIN_PROVIDER [ integer, elec_alpha_num ] BEGIN_DOC ! Number of alpha electrons END_DOC implicit none elec_alpha_num = -1 !$OMP CRITICAL (qcio_critical) PROVIDE qcio_filename call qcio_get_system_num_alpha(elec_alpha_num) !$OMP END CRITICAL (qcio_critical) ASSERT (elec_alpha_num > 0) END_PROVIDER BEGIN_PROVIDER [ integer, elec_beta_num ] BEGIN_DOC ! Number of beta electrons END_DOC implicit none elec_beta_num = -1 !$OMP CRITICAL (qcio_critical) PROVIDE qcio_filename call qcio_get_system_num_beta(elec_beta_num) !$OMP END CRITICAL (qcio_critical) ASSERT (elec_beta_num >= 0) END_PROVIDER BEGIN_PROVIDER [ integer, elec_num ] BEGIN_DOC ! Number of electrons END_DOC implicit none elec_num = elec_alpha_num + elec_beta_num ASSERT ( elec_num > 0 ) END_PROVIDER BEGIN_PROVIDER [ integer, elec_num_2, (2) ] BEGIN_DOC ! Number of alpha and beta electrons in an array END_DOC elec_num_2(1) = elec_alpha_num elec_num_2(2) = elec_beta_num END_PROVIDER