mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-08-29 20:23:40 +02:00
Add TODO
This commit is contained in:
parent
1673b20d1f
commit
5f5b31ccf6
@ -28,6 +28,12 @@ and need to be installed.
|
|||||||
When all dependencies have been installed, ( the :command:`configure` will tell you)
|
When all dependencies have been installed, ( the :command:`configure` will tell you)
|
||||||
source the :file:`quantum_package.rc` in order to load all environment variables and compile the |QP|.
|
source the :file:`quantum_package.rc` in order to load all environment variables and compile the |QP|.
|
||||||
|
|
||||||
|
Now all the requirements are met, you can compile the programs using
|
||||||
|
|
||||||
|
.. code:: bash
|
||||||
|
|
||||||
|
make
|
||||||
|
|
||||||
|
|
||||||
Requirements
|
Requirements
|
||||||
============
|
============
|
||||||
@ -48,6 +54,7 @@ Requirements
|
|||||||
- `Bubblewrap <https://github.com/projectatomic/bubblewrap>`_ : Sandboxing tool required by Opam
|
- `Bubblewrap <https://github.com/projectatomic/bubblewrap>`_ : Sandboxing tool required by Opam
|
||||||
- `libcap <https://git.kernel.org/pub/scm/linux/kernel/git/morgan/libcap.git>`_ : POSIX capabilities required by Bubblewrap
|
- `libcap <https://git.kernel.org/pub/scm/linux/kernel/git/morgan/libcap.git>`_ : POSIX capabilities required by Bubblewrap
|
||||||
- |Ninja| : a parallel build system
|
- |Ninja| : a parallel build system
|
||||||
|
- |pkg-config|
|
||||||
|
|
||||||
|
|
||||||
When all the dependencies have been installed, go into the :file:`config`
|
When all the dependencies have been installed, go into the :file:`config`
|
||||||
@ -79,7 +86,7 @@ The command is to be used as follows:
|
|||||||
|
|
||||||
.. code:: bash
|
.. code:: bash
|
||||||
|
|
||||||
./configure --install <package>
|
./configure --install=<package>
|
||||||
|
|
||||||
The following packages are supported by the :command:`configure` installer:
|
The following packages are supported by the :command:`configure` installer:
|
||||||
|
|
||||||
|
43
TODO
43
TODO
@ -1,43 +0,0 @@
|
|||||||
# 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
|
|
36
TODO.org
Normal file
36
TODO.org
Normal file
@ -0,0 +1,36 @@
|
|||||||
|
det : dans la fonction d'onde vec
|
||||||
|
csf : dans la fonctions d'onde vec
|
||||||
|
conf_det : Nconf x Ndet'(conf)
|
||||||
|
conf_csf : Nconf x Ncsf'(conf)
|
||||||
|
|
||||||
|
csf'(conf) : dans une conf (N_somo(conf) + N_domo(conf))
|
||||||
|
det'(conf) : dans une conf (N_somo(conf) + N_domo(conf))
|
||||||
|
|
||||||
|
det''(conf) : probleme modele avec N_somo(conf)
|
||||||
|
csf''(conf) : probleme modele avec N_somo(conf)
|
||||||
|
|
||||||
|
* [0/2]
|
||||||
|
- [ ] Precalculer dans la base des configurations
|
||||||
|
W_pq = \sum_{K} <Psi | E_pq | K>
|
||||||
|
K> configuration \in SOMO-SOMO SOMO-DOMO DOMO-VMO SOMO-VMO
|
||||||
|
W : matrice mono x mono
|
||||||
|
- [ ] Fonction conf ->
|
||||||
|
- [ ] Compute <i|H|j> in conf basis
|
||||||
|
- [ ] Function hij_conf(i,j) -> matrix Ndet_ixM
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
(1,Ndet) (Ndet,Ndet) (Ndet,1) -> E
|
||||||
|
|
||||||
|
for i=1,Nconf
|
||||||
|
for j=1,Nconf
|
||||||
|
(i,Ndet') [(Ndet',Ndet'') (Ndet'',Ndet'') (Ndet'',Ndet')] (Ndet',j) -> E
|
||||||
|
(i,Ncsf') (Ncsf',Ncsf'') [(Ncsf'',Ndet'') (Ndet'',Ndet'') (Ndet'',Ncsf'')] (Ncsf'',Ncsf') (Ncsf',j) -> E
|
||||||
|
|
||||||
|
<psi | [\sum_K E_pq | K>< K | E_rs] | Psi>
|
||||||
|
|
||||||
|
C.D^t
|
||||||
|
|
||||||
|
K : toutes les mono
|
||||||
|
|
||||||
|
<ij|kl> = \sum_m <ij|mj><ml|kl>
|
Loading…
Reference in New Issue
Block a user