From 5f5b31ccf66912f2af2e80717b1f97d253333ef6 Mon Sep 17 00:00:00 2001
From: Anthony Scemama <scemama@irsamc.ups-tlse.fr>
Date: Fri, 4 Dec 2020 14:31:05 +0100
Subject: [PATCH] Add TODO

---
 INSTALL.rst |  9 ++++++++-
 TODO        | 43 -------------------------------------------
 TODO.org    | 36 ++++++++++++++++++++++++++++++++++++
 3 files changed, 44 insertions(+), 44 deletions(-)
 delete mode 100644 TODO
 create mode 100644 TODO.org

diff --git a/INSTALL.rst b/INSTALL.rst
index dd961950..09bd4842 100644
--- a/INSTALL.rst
+++ b/INSTALL.rst
@@ -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:
 
diff --git a/TODO b/TODO
deleted file mode 100644
index abdb618f..00000000
--- a/TODO
+++ /dev/null
@@ -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
diff --git a/TODO.org b/TODO.org
new file mode 100644
index 00000000..870855d2
--- /dev/null
+++ b/TODO.org
@@ -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>