2019-01-25 11:39:31 +01:00
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.. _ks_scf:
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.. program:: ks_scf
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======
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ks_scf
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======
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2019-01-25 14:54:22 +01:00
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Produce `Kohn_Sham` MO orbital
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output: mo_basis.mo_num mo_basis.mo_label mo_basis.ao_md5 mo_basis.mo_coef mo_basis.mo_occ
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output: kohn_sham.energy
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2019-01-25 11:39:31 +01:00
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optional: mo_basis.mo_coef
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Needs:
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.. hlist::
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:columns: 3
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* :c:data:`density_for_dft`
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* :c:data:`io_ao_one_e_integrals`
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2020-12-06 22:58:30 +01:00
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* :c:data:`io_mo_one_e_integrals`
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* :c:data:`mu_erf_dft`
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2019-01-25 11:39:31 +01:00
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Calls:
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.. hlist::
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:columns: 3
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* :c:func:`check_coherence_functional`
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* :c:func:`create_guess`
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* :c:func:`orthonormalize_mos`
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* :c:func:`run`
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Touches:
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.. hlist::
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:columns: 3
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* :c:data:`fock_matrix_ao_alpha`
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* :c:data:`fock_matrix_ao_alpha`
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* :c:data:`fock_matrix_ao_alpha`
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* :c:data:`fock_matrix_ao_alpha`
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* :c:data:`mo_coef`
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* :c:data:`density_for_dft`
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* :c:data:`io_ao_one_e_integrals`
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* :c:data:`io_mo_one_e_integrals`
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* :c:data:`level_shift`
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* :c:data:`mo_coef`
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* :c:data:`mo_label`
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