diff --git a/plugins/MRCC_CASSD/.gitignore b/plugins/MRCC_CASSD/.gitignore index 48b27784..7f33cb9d 100644 --- a/plugins/MRCC_CASSD/.gitignore +++ b/plugins/MRCC_CASSD/.gitignore @@ -14,12 +14,15 @@ Integrals_Bielec Integrals_Monoelec MOGuess MO_Basis +MRCC_Utils Makefile Makefile.depend Nuclei Perturbation Properties Pseudo +Psiref_CAS +Psiref_Utils Selectors_full Utils ezfio_interface.irp.f diff --git a/plugins/MRCC_CASSD/README.rst b/plugins/MRCC_CASSD/README.rst index 6755acae..a0367d40 100644 --- a/plugins/MRCC_CASSD/README.rst +++ b/plugins/MRCC_CASSD/README.rst @@ -15,6 +15,8 @@ Needed Modules * `Perturbation `_ * `Selectors_full `_ * `Generators_full `_ +* `Psiref_CAS `_ +* `MRCC_Utils `_ Documentation ============= @@ -22,140 +24,10 @@ Documentation .. Do not edit this section. It was auto-generated from the .. by the `update_README.py` script. -`ci_eigenvectors_dressed `_ - Eigenvectors/values of the CI matrix - - -`ci_eigenvectors_s2_dressed `_ - Eigenvectors/values of the CI matrix - - -`ci_electronic_energy_dressed `_ - Eigenvectors/values of the CI matrix - - -`ci_energy_dressed `_ - N_states lowest eigenvalues of the dressed CI matrix - - -`davidson_diag_hjj_mrcc `_ - Davidson diagonalization with specific diagonal elements of the H matrix - .br - H_jj : specific diagonal H matrix elements to diagonalize de Davidson - .br - dets_in : bitmasks corresponding to determinants - .br - u_in : guess coefficients on the various states. Overwritten - on exit - .br - dim_in : leftmost dimension of u_in - .br - sze : Number of determinants - .br - N_st : Number of eigenstates - .br - iunit : Unit for the I/O - .br - Initial guess vectors are not necessarily orthonormal - - -`davidson_diag_mrcc `_ - Davidson diagonalization. - .br - dets_in : bitmasks corresponding to determinants - .br - u_in : guess coefficients on the various states. Overwritten - on exit - .br - dim_in : leftmost dimension of u_in - .br - sze : Number of determinants - .br - N_st : Number of eigenstates - .br - iunit : Unit number for the I/O - .br - Initial guess vectors are not necessarily orthonormal - - -`delta_ii `_ - Dressing matrix in N_det basis - - -`delta_ij `_ - Dressing matrix in N_det basis - - -`diagonalize_ci_dressed `_ - Replace the coefficients of the CI states by the coefficients of the - eigenstates of the CI matrix - - -`find_triples_and_quadruples `_ +`mrcc `_ Undocumented -`h_apply_mrcc `_ - Calls H_apply on the HF determinant and selects all connected single and double - excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script. - - -`h_apply_mrcc_diexc `_ - Generate all double excitations of key_in using the bit masks of holes and - particles. - Assume N_int is already provided. - - -`h_apply_mrcc_monoexc `_ - Generate all single excitations of key_in using the bit masks of holes and - particles. - Assume N_int is already provided. - - -`h_matrix_dressed `_ - Dressed H with Delta_ij - - -`h_u_0_mrcc `_ - Computes v_0 = H|u_0> - .br - n : number of determinants - .br - H_jj : array of - - -`lambda_mrcc `_ - cm/ or perturbative 1/Delta_E(m) - - -`lambda_pert `_ - cm/ or perturbative 1/Delta_E(m) - - -`mrcc `_ - Undocumented - - -`mrcc_dress `_ - Undocumented - - -`mrcc_dress_simple `_ - Undocumented - - -`psi_cas_lock `_ - Locks on CAS determinants to fill delta_ij - - -`run `_ - Undocumented - - -`run_mrcc `_ - Undocumented - - -`run_mrcc_test `_ +`print_cas_coefs `_ Undocumented diff --git a/plugins/MRCC_CASSD/mrcc.irp.f b/plugins/MRCC_CASSD/mrcc_cassd.irp.f similarity index 100% rename from plugins/MRCC_CASSD/mrcc.irp.f rename to plugins/MRCC_CASSD/mrcc_cassd.irp.f diff --git a/plugins/MRCC_Utils/README.rst b/plugins/MRCC_Utils/README.rst index 8117d83b..71392798 100644 --- a/plugins/MRCC_Utils/README.rst +++ b/plugins/MRCC_Utils/README.rst @@ -13,7 +13,6 @@ Needed Modules * `Perturbation `_ * `Selectors_full `_ * `Generators_full `_ -* `Psiref_CAS `_ * `Psiref_Utils `_ Documentation @@ -22,23 +21,23 @@ 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 -`davidson_diag_hjj_mrcc `_ +`davidson_diag_hjj_mrcc `_ Davidson diagonalization with specific diagonal elements of the H matrix .br H_jj : specific diagonal H matrix elements to diagonalize de Davidson @@ -59,7 +58,7 @@ Documentation Initial guess vectors are not necessarily orthonormal -`davidson_diag_mrcc `_ +`davidson_diag_mrcc `_ Davidson diagonalization. .br dets_in : bitmasks corresponding to determinants @@ -78,45 +77,45 @@ Documentation Initial guess vectors are not necessarily orthonormal -`delta_ii `_ +`delta_ii `_ Dressing matrix in N_det basis -`delta_ij `_ +`delta_ij `_ Dressing matrix in N_det basis -`diagonalize_ci_dressed `_ +`diagonalize_ci_dressed `_ Replace the coefficients of the CI states by the coefficients of the eigenstates of the CI matrix -`find_triples_and_quadruples `_ +`find_triples_and_quadruples `_ Undocumented -`h_apply_mrcc `_ +`h_apply_mrcc `_ Calls H_apply on the HF determinant and selects all connected single and double excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script. -`h_apply_mrcc_diexc `_ +`h_apply_mrcc_diexc `_ Generate all double excitations of key_in using the bit masks of holes and particles. Assume N_int is already provided. -`h_apply_mrcc_monoexc `_ +`h_apply_mrcc_monoexc `_ Generate all single excitations of key_in using the bit masks of holes and particles. Assume N_int is already provided. -`h_matrix_dressed `_ +`h_matrix_dressed `_ Dressed H with Delta_ij -`h_u_0_mrcc `_ +`h_u_0_mrcc `_ Computes v_0 = H|u_0> .br n : number of determinants @@ -124,38 +123,26 @@ Documentation H_jj : array of -`lambda_mrcc `_ +`lambda_mrcc `_ cm/ or perturbative 1/Delta_E(m) -`lambda_pert `_ +`lambda_pert `_ cm/ or perturbative 1/Delta_E(m) -`mrcc `_ +`mrcc_dress `_ Undocumented -`mrcc_dress `_ +`mrcc_dress_simple `_ Undocumented -`mrcc_dress_simple `_ - Undocumented - - -`psi_ref_lock `_ +`psi_ref_lock `_ Locks on ref determinants to fill delta_ij -`run `_ - Undocumented - - -`run_mrcc `_ - Undocumented - - -`run_mrcc_test `_ +`run_mrcc `_ Undocumented diff --git a/plugins/MRCC_Utils/tree_dependency.png b/plugins/MRCC_Utils/tree_dependency.png index 3efe28f1..500e5d43 100644 Binary files a/plugins/MRCC_Utils/tree_dependency.png and b/plugins/MRCC_Utils/tree_dependency.png differ