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qp2/src/dft_utils_one_e
2020-03-30 16:00:50 +02:00
..
effective_pot.irp.f more cleaning in functionals 2020-03-30 16:00:50 +02:00
garbage_func.irp.f more cleaning in functionals 2020-03-30 16:00:50 +02:00
mu_erf_dft.irp.f Initial commit 2019-01-25 11:39:31 +01:00
NEED Initial commit 2019-01-25 11:39:31 +01:00
one_e_energy_dft.irp.f fixed h_core energy for multistate 2019-03-08 16:14:43 +01:00
README.rst Develop (#10) 2019-02-22 19:19:58 +01:00
rho_ab_to_rho_tot.irp.f more cleaning in functionals 2020-03-30 16:00:50 +02:00
routines_exc_sr_lda.irp.f more cleaning in functionals 2020-03-30 16:00:50 +02:00
routines_exc_sr_pbe.irp.f more cleaning in functionals 2020-03-30 16:00:50 +02:00
sr_coulomb.irp.f added regular_range_Hartree_operator 2019-05-31 17:36:16 +02:00
utils.irp.f removed stupid bug in src/dft_utils_one_e/utils.irp.f 2020-03-27 14:34:38 +01:00

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