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mirror of https://github.com/QuantumPackage/qp2.git synced 2024-10-05 23:55:57 +02:00
qp2/src/dft_utils_one_e
2019-02-11 21:02:02 +01:00
..
e_xc.irp.f Initial commit 2019-01-25 11:39:31 +01:00
effective_pot.irp.f Initial commit 2019-01-25 11:39:31 +01:00
exc_sr_lda.irp.f Initial commit 2019-01-25 11:39:31 +01:00
exc_sr_pbe.irp.f Initial commit 2019-01-25 11:39:31 +01:00
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 Initial commit 2019-01-25 11:39:31 +01:00
pot_ao_lda_smashed.irp.f modif TODO 2019-02-11 15:52:49 +01:00
pot_ao_lda.irp.f fixed DFT potential for n_states gt 1 2019-02-11 17:04:44 +01:00
pot_ao_pbe_smashed.irp.f fixed the vxc smashed for pbe sr and normal 2019-02-11 21:02:02 +01:00
pot_ao_pbe.irp.f fixed potential pbe 2019-02-11 20:37:45 +01:00
README.rst changed the configure 2019-01-30 18:28:52 +01:00
rho_ab_to_rho_tot.irp.f Initial commit 2019-01-25 11:39:31 +01:00
sr_coulomb.irp.f Initial commit 2019-01-25 11:39:31 +01:00
sr_exc.irp.f Initial commit 2019-01-25 11:39:31 +01:00
sr_pot_ao_lda_smashed.irp.f fixed DFT potential for n_states gt 1 2019-02-11 17:04:44 +01:00
sr_pot_ao_lda.irp.f fixed DFT potential for n_states gt 1 2019-02-11 17:04:44 +01:00
sr_pot_ao_pbe_smashed.irp.f fixed the vxc smashed for pbe sr and normal 2019-02-11 21:02:02 +01:00
sr_pot_ao_pbe.irp.f fixed the vxc smashed for pbe sr and normal 2019-02-11 21:02:02 +01:00
utils.irp.f improved pot pbe 2019-02-11 18:39:43 +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`