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qp2/src/dft_utils_func
2023-09-21 15:24:51 +02:00
..
ecmd_lda.irp.f renaming done for dft 2020-04-07 12:25:00 +02:00
ecmd_pbe_general.irp.f minor modifs for small ot 2020-04-23 12:42:06 +02:00
ecmd_pbe_on_top.irp.f renaming done for dft 2020-04-07 12:25:00 +02:00
ecmd_pbe_ueg.irp.f renaming done for dft 2020-04-07 12:25:00 +02:00
garbage_func.irp.f beginning to reorganise stuffs 2020-04-07 12:19:17 +02:00
mu_of_r_dft.irp.f Added grad_rho 2021-11-09 15:48:49 +01:00
NEED renaming done for dft 2020-04-07 12:25:00 +02:00
on_top_from_ueg.irp.f updated dft_utils_func/on_top_from_ueg.irp.f 2023-09-21 15:24:51 +02:00
README.rst beginning to reorganise stuffs 2020-04-07 12:19:17 +02:00
rho_ab_to_rho_tot.irp.f minor modifs 2023-02-13 20:12:33 +01:00
routines_exc_sr_lda.irp.f removed a floating point exception in routines_exc_sr_lda.irp.f 2020-06-08 12:24:35 +02:00
routines_exc_sr_pbe.irp.f beginning to reorganise stuffs 2020-04-07 12:19:17 +02:00
utils.irp.f beginning to reorganise stuffs 2020-04-07 12:19:17 +02:00

===============
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`