diff --git a/pyqchem/tools/gtensor.py b/pyqchem/tools/gtensor.py index f090d98..d00e644 100644 --- a/pyqchem/tools/gtensor.py +++ b/pyqchem/tools/gtensor.py @@ -11,6 +11,7 @@ def take_selected_states_values(input_list, selected_states): """ From "input_list", take only the elements in "selected_states" positions and put them in "output_list" + :param: input_list, selected_states :return: output_list """ @@ -23,6 +24,7 @@ def take_selected_states_values(input_list, selected_states): def get_eigenenergies(selected_states, data): """ Get energies of RAS-CI states selected in Q-Chem output. Energies in a.u., excitation energies in eV. + :param: file, totalstates, selected_states :return: eigenenergies, excitation_energies """ @@ -41,8 +43,8 @@ def get_eigenenergies(selected_states, data): def get_states_sz(qchem_file, states_selected): """ - Get a list of: i) s2 of all the states ii) [-sz,..,+sz] of the highest s2 state iii) [-sz,..,+sz] of ground - state. + Get a list of: i) s2 of all the states ii) [-sz,..,+sz] of the highest s2 state iii) [-sz,..,+sz] of ground state. + :param: qchem_file, states_selected :return: all_multip, all_sz, ground_sz """ @@ -83,6 +85,7 @@ def from_s2_to_sz_list(s2): def hermitian_test(matrix, sz_list): """ Check if matrix is Hermitian. If not, "ValueError". + :param: matrix, sz_list """ for i in range(0, len(matrix)): @@ -103,6 +106,7 @@ def hermitian_test(matrix, sz_list): def reordering_eigenvectors(eigenval, eigenvect): """ Reorder eigenvectors and eigenenergies by eigenvectors weight coefficients. + :param: eigenvalues, eigenvectors :return: eigenvalues, eigenvectors """ @@ -124,6 +128,7 @@ def reordering_eigenvectors(eigenval, eigenvect): def diagonalization(matrix): """ Diagonalize Hamiltonian. Eigenvectors-eigenvalues are ordered by weight coefficients. Construct the diagonal matrix. + :param: matrix :return: eigenvalues, eigenvectors, diagonal_matrix """ @@ -139,6 +144,7 @@ def angular_matrices_obtention(hamiltonian, input_angular_matrix, sz_list): """ Angular matrix from non-relativistic states (states from Q-Chem) is expanded in the relativistic states. In < B(S,Sz) | Sx | A(S',Sz') >, < B(S,Sz)| corresponds to rows and | A(S',Sz') > to columns. + :param: eigenvectors, input_angular_matrix, sz_list :return: angular_matrix """ @@ -487,6 +493,7 @@ def j_matrix_formation(spin, orbital, list_sz, sz_ground): """ Get the total angular momentum matrix from the orbital and spin angular momentums. Then, expand it to the multiplicity of the ground state multiplicity "sz_ground". + :param: spin, orbital, list_sz, sz_ground :return: j_matr """