mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-12-06 11:43:30 +01:00
49e9488f62
* fixed laplacian of aos * corrected the laplacians of aos * added dft_one_e * added new feature for new dft functionals * changed the configure to add new functionals * changed the configure * added dft_one_e/README.rst * added README.rst in new_functionals * added source/programmers_guide/new_ks.rst * Thesis Yann * Added gmp installation in configure * improved qp_e_conv_fci * Doc * Typos * Added variance_max * Fixed completion in qp_create * modif TODO * fixed DFT potential for n_states gt 1 * improved pot pbe * trying to improve sr PBE * fixed potential pbe * fixed the vxc smashed for pbe sr and normal * Comments in selection * bug fixed by peter * Fixed bug with zero beta electrons * Update README.rst * Update e_xc_new_func.irp.f * Update links.rst * Update quickstart.rst * Update quickstart.rst * updated cipsi * Fixed energies of non-expected s2 (#9) * Moved diag_algorithm in Davdison |
||
|---|---|---|
| .. | ||
| 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_lda_smashed.irp.f | ||
| pot_ao_lda.irp.f | ||
| pot_ao_pbe_smashed.irp.f | ||
| pot_ao_pbe.irp.f | ||
| README.rst | ||
| rho_ab_to_rho_tot.irp.f | ||
| sr_coulomb.irp.f | ||
| sr_exc.irp.f | ||
| sr_pot_ao_lda_smashed.irp.f | ||
| sr_pot_ao_lda.irp.f | ||
| sr_pot_ao_pbe_smashed.irp.f | ||
| sr_pot_ao_pbe.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`