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mirror of https://github.com/QuantumPackage/qp2.git synced 2024-07-21 10:13:26 +02:00
This commit is contained in:
Anthony Scemama 2020-12-04 14:31:05 +01:00
parent 1673b20d1f
commit 5f5b31ccf6
3 changed files with 44 additions and 44 deletions

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@ -28,6 +28,12 @@ and need to be installed.
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|.
Now all the requirements are met, you can compile the programs using
.. code:: bash
make
Requirements
============
@ -48,6 +54,7 @@ Requirements
- `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
- |Ninja| : a parallel build system
- |pkg-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
./configure --install <package>
./configure --install=<package>
The following packages are supported by the :command:`configure` installer:

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TODO
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@ -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

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TODO.org Normal file
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@ -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>