Merge branch 'csf' of github.com:QuantumPackage/qp2 into csf

.gitignore

@@ -9,3 +9,4 @@ config/qp_create_ninja.pickle
 src/*/.gitignore
 ezfio_interface.irp.f
 share
+venv

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:
 

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

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>

bin/qp_name

@@ -30,7 +30,7 @@ try:
     from docopt import docopt
     from qp_path import QP_SRC, QP_ROOT
 except ImportError:
-    print("source .quantum_package.rc")
+    print("source quantum_package.rc")
     raise
 
 

bin/qp_set_frozen_core

@@ -49,7 +49,7 @@ import os.path
 try:
     import qp_path
 except ImportError:
-    print("source .quantum_package.rc")
+    print("source quantum_package.rc")
     raise
 
 from docopt import docopt

bin/qp_set_frozen_large_core

@@ -23,7 +23,7 @@ import os.path
 try:
     import qp_path
 except ImportError:
-    print("source .quantum_package.rc")
+    print("source quantum_package.rc")
     raise
 
 from docopt import docopt

configure

@@ -410,6 +410,9 @@ EOF
               rm --recursive --force -- bats-core-1.1.0 \  "\${QP_ROOT}"/external/bats.tar.gz
 EOF
 
+    else
+        error "${PACKAGE} unknown."
+        fail
     fi
 
 

etc/ninja.rc

@@ -1,13 +0,0 @@
-# Configuration for the Ninja package
-
-export NINJA=${QP_ROOT}/bin/ninja
-
-function ninja () {
-  if [[ -f ${QP_ROOT}/build.ninja ]] ; then
-	${QP_ROOT}/bin/ninja "$@"
-  else
-	>&2 echo "Error: build.ninja does not exists.
-You need to run ./configure  first."
-  fi
-
-}

etc/paths.rc

@@ -3,7 +3,7 @@
 QP_PYTHON=
 
 # Load dependencies
-for i in ezfio.rc irpf90.rc ninja.rc ocaml.rc 
+for i in ezfio.rc irpf90.rc ocaml.rc 
 do
   source $i
 done

scripts/compilation/qp_create_ninja

@@ -38,7 +38,7 @@ def comp_path(path):
 
 from qp_path import QP_ROOT, QP_SRC, QP_EZFIO
 
-LIB = " -lz" 
+LIB = " -lz"
 EZFIO_LIB = join("$QP_ROOT", "lib", "libezfio_irp.a")
 ZMQ_LIB = join("$QP_ROOT", "lib", "libf77zmq.a") + " "  + join("$QP_ROOT", "lib", "libzmq.a") + " -lstdc++ -lrt -ldl"
 ROOT_BUILD_NINJA = join("$QP_ROOT", "config", "build.ninja")
@@ -57,7 +57,7 @@ header = r"""#
 #               /_/     \__,_/ \___/ /_/|_| \__,_/ _\__, / \___/
 #                                                  /____/
 #
-# https://github.com/LCPQ/quantum_package,
+# https://github.com/QuantumPackage/qp2,
 #
 # Generated automatically by {0}
 #
@@ -416,7 +416,7 @@ def get_l_file_for_module(path_module):
 
 def get_file_dependency(d_info_module):
     """
-    For a module return all the irp.f90 needed files 
+    For a module return all the irp.f90 needed files
     """
     d_irp = defaultdict(dict)
 
@@ -711,7 +711,7 @@ def save_subninja_file(path_module):
                  ""]
 
     path_ninja_cur = join(path_module.abs, "build.ninja")
-    
+
     with open(path_ninja_cur, "w") as f:
         f.write(header)
         f.write("\n".join(l_string))
@@ -851,7 +851,7 @@ if __name__ == "__main__":
     # ~#~#~#~#~#~#~#~#~#~#~#~ #
 
     for module_to_compile in l_module:
-    
+
         if module_to_compile.rel == "dummy":
                 continue