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