mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-06-22 12:32:04 +02:00
Anthony Scemama
cebc19a601
* Changed native into SSE4.2 in gfortran.cfg * Fixed rm opam_installer * Fix configure * Improving scaling of pt2 with network * Router/dealer in qp_tunnel * Reduced size of qp2.png * Exclude temp files in tar * Introduce NO_CACHE in configure for daily test * Faster determinants in OCaml * We always give max 10k dets in qp_edit. Read-only if more * Fixed save_natorb * Fixing bug in qp_edit * Comments * Biblio (#61) * Biblio (#62) * Update biblio * Update paper * Journal missing in research.bib * Added paper * Fixed Pierre Francois * Checking number of electrons in MOs * Biblio (#64) * Update biblio * Update paper * Journal missing in research.bib * Added paper * Fixed Pierre Francois * 2 papers * Fixed 6-31G and quickstart (#65) * Fixed 6-31 basis sets * Bug in quickstart * Biblio (#66) * Bugfix (#67) * Fixing opam installation * Fixed 6-31 basis sets * Bug in quickstart * Use irpf90 v1.7.6 * Fix IRPF90 Path |
||
|---|---|---|
| .. | ||
| 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`