diff --git a/ocaml/.gitignore b/ocaml/.gitignore index 20613b5f..cbd77939 100644 --- a/ocaml/.gitignore +++ b/ocaml/.gitignore @@ -38,12 +38,12 @@ qp_print qp_run qp_set_ddci qp_set_mo_class -Input_pseudo.ml -Input_integrals_bielec.ml -Input_hartree_fock.ml -Input_perturbation.ml Input_determinants.ml +Input_hartree_fock.ml +Input_integrals_bielec.ml +Input_perturbation.ml Input_properties.ml +Input_pseudo.ml qp_edit.ml qp_edit qp_edit.native diff --git a/plugins/CAS_SD/.gitignore b/plugins/CAS_SD/.gitignore index 81eda54a..83395aa2 100644 --- a/plugins/CAS_SD/.gitignore +++ b/plugins/CAS_SD/.gitignore @@ -26,5 +26,5 @@ MOGuess Nuclei Hartree_Fock Properties -cas_sd_selected -cas_sd \ No newline at end of file +cas_sd +cas_sd_selected \ No newline at end of file diff --git a/plugins/Full_CI/.gitignore b/plugins/Full_CI/.gitignore index 6829d8a4..e03b6c51 100644 --- a/plugins/Full_CI/.gitignore +++ b/plugins/Full_CI/.gitignore @@ -26,7 +26,7 @@ MOGuess Nuclei Hartree_Fock Properties -var_pt2_ratio target_pt2 full_ci_no_skip -full_ci \ No newline at end of file +full_ci +var_pt2_ratio \ No newline at end of file diff --git a/plugins/MRCC/README.rst b/plugins/MRCC/README.rst index db220340..2ba913ee 100644 --- a/plugins/MRCC/README.rst +++ b/plugins/MRCC/README.rst @@ -20,19 +20,19 @@ Documentation .. Do not edit this section. It was auto-generated from the .. by the `update_README.py` script. -`ci_eigenvectors_dressed `_ +`ci_eigenvectors_dressed `_ Eigenvectors/values of the CI matrix -`ci_eigenvectors_s2_dressed `_ +`ci_eigenvectors_s2_dressed `_ Eigenvectors/values of the CI matrix -`ci_electronic_energy_dressed `_ +`ci_electronic_energy_dressed `_ Eigenvectors/values of the CI matrix -`ci_energy_dressed `_ +`ci_energy_dressed `_ N_states lowest eigenvalues of the dressed CI matrix @@ -76,20 +76,20 @@ Documentation Initial guess vectors are not necessarily orthonormal -`delta_ij `_ +`delta_ij `_ Dressing matrix in N_det basis -`delta_ij_non_cas `_ +`delta_ij_non_cas `_ Dressing matrix in SD basis -`diagonalize_ci_dressed `_ +`diagonalize_ci_dressed `_ Replace the coefficients of the CI states by the coefficients of the eigenstates of the CI matrix -`dressing_type `_ +`dressing_type `_ [ Simple | MRCC ] @@ -131,7 +131,7 @@ Documentation Assume N_int is already provided. -`h_matrix_dressed `_ +`h_matrix_dressed `_ Dressed H with Delta_ij