mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-12-23 21:03:49 +01:00
44 lines
859 B
Plaintext
44 lines
859 B
Plaintext
# qpsh
|
|
|
|
* Faire que le slave de Hartree-fock est le calcul des integrales AO en parallele
|
|
|
|
# Exterieur
|
|
|
|
* 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:
|
|
|
|
* Mettre le mp2 comme exercice
|
|
* Interfaces : molden/fcidump
|
|
|
|
# Programmers doc:
|
|
|
|
* Example : Simple Hartree-Fock program from scratch
|
|
* Examples : subroutine example_module
|
|
|
|
# enleverle psi_det_size for all complicated stuffs with dimension of psi_coef
|
|
|
|
# Config file for Cray
|
|
|
|
# Documentation de /etc
|
|
|
|
Ajouter les symetries dans devel
|
|
|
|
IMPORTANT:
|
|
|
|
Davidson Diagonalization
|
|
------------------------
|
|
|
|
Not enough memory: aborting in davidson_diag_hjj_sjj
|
|
|
|
|
|
qp man does not find the programs in external plugins
|