mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-06-02 03:15:34 +02:00
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
70 lines
1.3 KiB
Plaintext
70 lines
1.3 KiB
Plaintext
# qpsh
|
|
|
|
* Faire que le slave de Hartree-fock est le calcul des integrales AO en parallele
|
|
|
|
# Web/doc
|
|
|
|
* Creer une page web pas trop degueu et la mettre ici : http://lcpq.github.io/quantum_package
|
|
|
|
* Creer une page avec la liste de tous les exectuables
|
|
|
|
|
|
# Exterieur
|
|
|
|
* Molden format : http://cheminf.cmbi.ru.nl/molden/molden_format.html : read+write. Thomas est dessus
|
|
* Un module pour lire les integrales Moleculaires depuis un FCIDUMP
|
|
* Un module pour lire des integrales Atomiques (voir module de Mimi pour lire les AO Slater)
|
|
* Format Fchk (gaussian)
|
|
|
|
# Tests:
|
|
|
|
* Extrapolation
|
|
* DFT
|
|
|
|
|
|
# User doc:
|
|
|
|
* Videos:
|
|
+) RHF
|
|
* Renvoyer a la doc des modules : c'est pour les programmeurs au depart!
|
|
* Mettre le mp2 comme exercice
|
|
|
|
* Interfaces : molden/fcidump
|
|
* Natural orbitals
|
|
* Parameters for Hartree-Fock
|
|
* Parameters for Davidson
|
|
* Running in parallel
|
|
|
|
# Programmers doc:
|
|
|
|
* Example : Simple Hartree-Fock program from scratch
|
|
* Examples : subroutine example_module
|
|
|
|
# Config file for Cray
|
|
|
|
# EZFIO sans fork
|
|
|
|
Refaire les benchmarks
|
|
|
|
# Documentation de qpsh
|
|
|
|
# Documentation de /etc
|
|
|
|
# Toto
|
|
Re-design de qp command
|
|
|
|
Doc: plugins et qp_plugins
|
|
|
|
Ajouter les symetries dans devel
|
|
|
|
|
|
# Parallelize i_H_psi
|
|
|
|
|
|
IMPORTANT:
|
|
|
|
Davidson Diagonalization
|
|
------------------------
|
|
|
|
Not enough memory: aborting in davidson_diag_hjj_sjj
|