Fixed PATH error

scripts/install/install_resultsFile.sh

@@ -16,6 +16,7 @@ fi
 cd ${QPACKAGE_ROOT}
 
 
+rm -rf resultsFile-master
 ${QPACKAGE_ROOT}/scripts/fetch_from_web.py ${URL} ${QPACKAGE_ROOT}/resultsFile.tar.gz
 tar -zxf resultsFile.tar.gz && rm resultsFile.tar.gz ||exit 1
 mv resultsFile-master resultsFile

setup_environment.sh

@@ -12,15 +12,15 @@ QPACKAGE_ROOT="$( cd "$(dirname "$BASH_SOURCE")"  ; pwd -P )"
 
 
 cat << EOF > quantum_package.rc
-export IRPF90="${IRPF90}"
 export QPACKAGE_ROOT=\$( cd \$(dirname "\${BASH_SOURCE}")  ; pwd -P )
+export IRPF90="\${QPACKAGE_ROOT}/bin/irpf90"
 export LD_LIBRARY_PATH="\${QPACKAGE_ROOT}"/lib:\${LD_LIBRARY_PATH}
 export LIBRARY_PATH="\${QPACKAGE_ROOT}"/lib:\${LIBRARY_PATH}
 export C_INCLUDE_PATH="\${QPACKAGE_ROOT}"/include:\${C_INCLUDE_PATH}
 
-export PYTHONPATH=\${PYTHONPATH}\$(find "${QPACKAGE_ROOT}"/scripts -type d -printf ":%p")
+export PYTHONPATH=\${PYTHONPATH}\$(find "\${QPACKAGE_ROOT}"/scripts -type d -printf ":%p")
 
-export PATH=\${PATH}\$(find "${QPACKAGE_ROOT}"/scripts -type d -printf ":%p")
+export PATH=\${PATH}\$(find "\${QPACKAGE_ROOT}"/scripts -type d -printf ":%p")
 export PATH=\${PATH}:"\${QPACKAGE_ROOT}"/bin
 export PATH=\${PATH}:"\${QPACKAGE_ROOT}"/ocaml
 source "\${QPACKAGE_ROOT}"/bin/irpman &> /dev/null

src/AOs/README.rst

@@ -30,6 +30,8 @@ Assumptions
 .. Do not edit this section. It was auto-generated from the
 .. NEEDED_MODULES file.
 
+* The AO coefficients in the EZFIO files are not necessarily normalized and are normalized after reading
+
 
 Needed Modules
 ==============

src/Determinants/README.rst

@@ -45,10 +45,10 @@ Documentation
   after calling this function.
   After calling this subroutine, N_det, psi_det and psi_coef need to be touched
 
-`debug_unicity_of_determinants <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/H_apply.irp.f#L187>`_
+`debug_unicity_of_determinants <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/H_apply.irp.f#L187>`_
   This subroutine checks that there are no repetitions in the wave function
 
-`fill_h_apply_buffer_no_selection <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/H_apply.irp.f#L222>`_
+`fill_h_apply_buffer_no_selection <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/H_apply.irp.f#L222>`_
   Fill the H_apply buffer with determiants for CISD
 
 `h_apply_buffer_allocated <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/H_apply.irp.f#L15>`_
@@ -329,7 +329,7 @@ Documentation
 `ci_sc2_energy <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/diagonalize_CI_SC2.irp.f#L1>`_
   N_states_diag lowest eigenvalues of the CI matrix
 
-`diagonalize_ci_sc2 <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/diagonalize_CI_SC2.irp.f#L46>`_
+`diagonalize_ci_sc2 <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/diagonalize_CI_SC2.irp.f#L45>`_
   Replace the coefficients of the CI states_diag by the coefficients of the
   eigenstates of the CI matrix
 

src/FCIdump/README.rst

@@ -10,9 +10,6 @@ Documentation
 .. Do not edit this section. It was auto-generated from the
 .. NEEDED_MODULES file.
 
-`fcidump <http://github.com/LCPQ/quantum_package/tree/master/src/FCIdump/fcidump.irp.f#L1>`_
-  Undocumented
-
 
 
 Needed Modules

src/MOs/README.rst

@@ -18,6 +18,18 @@ When saving the MOs, the ``mo_basis`` directory of the EZFIO file is copied
 in the ``save`` directory, named by the current ``mo_label``. All this is
 done with the script named ``save_current_mos.sh`` in the ``scripts`` directory.
 
+Assumptions
+===========
+
+.. Do not edit this section. It was auto-generated from the
+.. NEEDED_MODULES file.
+
+ASSUMPTONS
+==========
+
+* The AO basis functions are normalized.
+
+
 Needed Modules
 ==============
 

tests/unit_test/unit_test.py

@@ -17,7 +17,7 @@ from collections import defaultdict
 # O p t #
 # ~#~#~ #
 
-precision = 5.e-8
+precision = 1.e-7
 
 # A test get a geo file and a basis file.
 # A global dict containt the result for this test