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25 lines
1.2 KiB
ReStructuredText
25 lines
1.2 KiB
ReStructuredText
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===============
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dft_utils_one_e
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===============
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This module contains all the one-body related quantities needed to perform DFT or RS-DFT calculations.
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Therefore, it contains most of the properties which depends on the one-body density and density matrix.
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The most important files and variables are:
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* The general *providers* for the x/c energies in :file:`e_xc_general.irp.f`
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* The general *providers* for the x/c potentials in :file:`pot_general.irp.f`
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* The short-range hartree operator and all related quantities in :file:`sr_coulomb.irp.f`
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These *providers* will be used in many DFT-related programs, such as :file:`ks_scf.irp.f` or :file:`rs_ks_scf.irp.f`.
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It is also needed to compute the effective one-body operator needed in multi-determinant RS-DFT (see plugins by eginer).
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Some other interesting quantities:
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* The LDA and PBE *providers* for the x/c energies in :file:`e_xc.irp.f` and :file:`sr_exc.irp.f`
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* The LDA and PBE *providers* for the x/c potentials on the AO basis in :file:`pot_ao.irp.f` and :file:`sr_pot_ao.irp.f`
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* The :math:`h_{core}` energy computed directly with the one-body density matrix in :file:`one_e_energy_dft.irp.f`
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* LDA and PBE short-range functionals *subroutines* in :file:`exc_sr_lda.irp.f` and :file:`exc_sr_pbe.irp.f`
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