mirror of
https://gitlab.com/scemama/eplf
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55 lines
965 B
FortranFixed
55 lines
965 B
FortranFixed
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BEGIN_PROVIDER [ integer, elec_alpha_num ]
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BEGIN_DOC
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! Number of alpha electrons
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END_DOC
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implicit none
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elec_alpha_num = -1
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!$OMP CRITICAL (qcio_critical)
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call qcio_get_system_num_alpha(elec_alpha_num)
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!$OMP END CRITICAL (qcio_critical)
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ASSERT (elec_alpha_num > 0)
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END_PROVIDER
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BEGIN_PROVIDER [ integer, elec_beta_num ]
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BEGIN_DOC
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! Number of beta electrons
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END_DOC
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implicit none
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elec_beta_num = -1
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!$OMP CRITICAL (qcio_critical)
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call qcio_get_system_num_beta(elec_beta_num)
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!$OMP END CRITICAL (qcio_critical)
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ASSERT (elec_beta_num >= 0)
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END_PROVIDER
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BEGIN_PROVIDER [ integer, elec_num ]
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BEGIN_DOC
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! Number of electrons
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END_DOC
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implicit none
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elec_num = elec_alpha_num + elec_beta_num
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ASSERT ( elec_num > 0 )
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END_PROVIDER
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BEGIN_PROVIDER [ integer, elec_num_2, (2) ]
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BEGIN_DOC
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! Number of alpha and beta electrons in an array
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END_DOC
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elec_num_2(1) = elec_alpha_num
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elec_num_2(2) = elec_beta_num
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END_PROVIDER
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