mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-06-01 10:15:18 +02:00
| .. | ||
| ec_lyp_2.irp.f | ||
| ec_lyp.irp.f | ||
| ec_scan_2.irp.f | ||
| ec_scan.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 | ||
| README.rst | ||
| rho_ab_to_rho_tot.irp.f | ||
| sr_coulomb.irp.f | ||
| sr_exc.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 with the LDA and PBE functionals.
Therefore, it contains most of the properties which depends on the one-body density and density matrix.
Some interesting quantities you might take a look at:
* 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`