diff --git a/configure b/configure index d99c3811..5047052c 100755 --- a/configure +++ b/configure @@ -470,8 +470,10 @@ def create_ninja_and_rc(l_installed): "qp_create_ninja.py") l = [qp_create_ninja, "create"] + sys.argv[1:] + try: - subprocess.check_call(" ".join(l), shell=True,stderr="/dev/null") + with open('/dev/null', 'w') as dnull: + subprocess.check_call(" ".join(l), shell=True,stderr=dnull) except: print "[ FAIL ]" print "Check the valididy of the config file provided ({0})".format(sys.argv[1]) diff --git a/plugins/loc_cele/NEEDED_CHILDREN_MODULES b/plugins/loc_cele/NEEDED_CHILDREN_MODULES index a23aa5ae..6731bb70 100644 --- a/plugins/loc_cele/NEEDED_CHILDREN_MODULES +++ b/plugins/loc_cele/NEEDED_CHILDREN_MODULES @@ -1 +1 @@ -AO_Basis Electrons Ezfio_files MO_Basis Nuclei Utils +MO_Basis \ No newline at end of file diff --git a/plugins/loc_cele/README.rst b/plugins/loc_cele/README.rst index 431dae8a..b9a97efe 100644 --- a/plugins/loc_cele/README.rst +++ b/plugins/loc_cele/README.rst @@ -19,10 +19,5 @@ Needed Modules .. image:: tree_dependency.png -* `AO_Basis `_ -* `Electrons `_ -* `Ezfio_files `_ * `MO_Basis `_ -* `Nuclei `_ -* `Utils `_ diff --git a/plugins/loc_cele/tree_dependency.png b/plugins/loc_cele/tree_dependency.png index 244d9db0..9ab804fd 100644 Binary files a/plugins/loc_cele/tree_dependency.png and b/plugins/loc_cele/tree_dependency.png differ diff --git a/src/Determinants/README.rst b/src/Determinants/README.rst index e081f0ed..966dd14b 100644 --- a/src/Determinants/README.rst +++ b/src/Determinants/README.rst @@ -401,6 +401,10 @@ Documentation H matrix on the basis of the slater determinants defined by psi_det +`h_matrix_cas `_ + Undocumented + + `h_u_0 `_ Computes v_0 = H|u_0> .br @@ -458,7 +462,7 @@ Documentation determinants. idx_cas gives the indice of the CAS determinant in psi_det. -`idx_non_cas `_ +`idx_non_cas `_ Set of determinants which are not part of the CAS, defined from the application of the CAS bitmask on the determinants. idx_non_cas gives the indice of the determinant in psi_det. @@ -529,7 +533,7 @@ Documentation Max number of determinants in the wave function when you select for a given property -`n_det_non_cas `_ +`n_det_non_cas `_ Set of determinants which are not part of the CAS, defined from the application of the CAS bitmask on the determinants. idx_non_cas gives the indice of the determinant in psi_det. @@ -623,12 +627,20 @@ Documentation determinants. idx_cas gives the indice of the CAS determinant in psi_det. -`psi_cas_coef_sorted_bit `_ +`psi_cas_coef_sorted_bit `_ CAS determinants sorted to accelerate the search of a random determinant in the wave function. -`psi_cas_sorted_bit `_ +`psi_cas_energy `_ + Undocumented + + +`psi_cas_energy_diagonalized `_ + Undocumented + + +`psi_cas_sorted_bit `_ CAS determinants sorted to accelerate the search of a random determinant in the wave function. @@ -638,6 +650,10 @@ Documentation is empty +`psi_coef_cas_diagonalized `_ + Undocumented + + `psi_coef_sorted `_ Wave function sorted by determinants contribution to the norm (state-averaged) @@ -706,24 +722,24 @@ Documentation the research of connected determinants. -`psi_non_cas `_ +`psi_non_cas `_ Set of determinants which are not part of the CAS, defined from the application of the CAS bitmask on the determinants. idx_non_cas gives the indice of the determinant in psi_det. -`psi_non_cas_coef `_ +`psi_non_cas_coef `_ Set of determinants which are not part of the CAS, defined from the application of the CAS bitmask on the determinants. idx_non_cas gives the indice of the determinant in psi_det. -`psi_non_cas_coef_sorted_bit `_ +`psi_non_cas_coef_sorted_bit `_ CAS determinants sorted to accelerate the search of a random determinant in the wave function. -`psi_non_cas_sorted_bit `_ +`psi_non_cas_sorted_bit `_ CAS determinants sorted to accelerate the search of a random determinant in the wave function. diff --git a/src/Ezfio_files/README.rst b/src/Ezfio_files/README.rst index 2b3fd735..b0570428 100644 --- a/src/Ezfio_files/README.rst +++ b/src/Ezfio_files/README.rst @@ -78,35 +78,43 @@ Documentation Output file for Integrals_Monoelec -`output_mo_basis `_ +`output_loc_cele `_ + Output file for loc_cele + + +`output_mo_basis `_ Output file for MO_Basis -`output_moguess `_ +`output_moguess `_ Output file for MOGuess -`output_nuclei `_ +`output_molden `_ + Output file for Molden + + +`output_nuclei `_ Output file for Nuclei -`output_perturbation `_ +`output_perturbation `_ Output file for Perturbation -`output_properties `_ +`output_properties `_ Output file for Properties -`output_pseudo `_ +`output_pseudo `_ Output file for Pseudo -`output_selectors_full `_ +`output_selectors_full `_ Output file for Selectors_full -`output_utils `_ +`output_utils `_ Output file for Utils