From 6476d432becdb675f3d937481290454c98beab8a Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Tue, 22 Sep 2015 09:47:07 +0200 Subject: [PATCH] Added EZFIO.cfg for CISD --- ocaml/.gitignore | 4 +- plugins/CISD_selected/.gitignore | 1 + plugins/CISD_selected/EZFIO.cfg | 10 ++++ plugins/CISD_selected/README.rst | 54 +++++++++--------- plugins/CISD_selected/cisd_selection.irp.f | 4 +- plugins/Perturbation/README.rst | 36 ++++++------ src/Determinants/README.rst | 4 +- src/Ezfio_files/README.rst | 66 +++++++--------------- src/Nuclei/README.rst | 6 +- src/Pseudo/README.rst | 6 +- 10 files changed, 89 insertions(+), 102 deletions(-) create mode 100644 plugins/CISD_selected/EZFIO.cfg diff --git a/ocaml/.gitignore b/ocaml/.gitignore index cbd77939..1b2a9841 100644 --- a/ocaml/.gitignore +++ b/ocaml/.gitignore @@ -39,11 +39,11 @@ qp_run qp_set_ddci qp_set_mo_class Input_determinants.ml -Input_hartree_fock.ml Input_integrals_bielec.ml +Input_pseudo.ml Input_perturbation.ml Input_properties.ml -Input_pseudo.ml +Input_hartree_fock.ml qp_edit.ml qp_edit qp_edit.native diff --git a/plugins/CISD_selected/.gitignore b/plugins/CISD_selected/.gitignore index 82a3a233..e9803984 100644 --- a/plugins/CISD_selected/.gitignore +++ b/plugins/CISD_selected/.gitignore @@ -23,6 +23,7 @@ Pseudo Selectors_full SingleRefMethod Utils +cisd_selection ezfio_interface.irp.f irpf90.make irpf90_entities diff --git a/plugins/CISD_selected/EZFIO.cfg b/plugins/CISD_selected/EZFIO.cfg new file mode 100644 index 00000000..e1b78dba --- /dev/null +++ b/plugins/CISD_selected/EZFIO.cfg @@ -0,0 +1,10 @@ +[energy] +type: double precision +doc: Variational Selected CISD energy +interface: ezfio + +[energy_pt2] +type: double precision +doc: Estimated CISD energy (including PT2) +interface: ezfio + diff --git a/plugins/CISD_selected/README.rst b/plugins/CISD_selected/README.rst index 12ee6318..33ad4a6f 100644 --- a/plugins/CISD_selected/README.rst +++ b/plugins/CISD_selected/README.rst @@ -221,154 +221,154 @@ Documentation Undocumented -`h_apply_cisd_selection_delta_rho_one_point `_ +`h_apply_cisd_selection_delta_rho_one_point `_ 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_cisd_selection_delta_rho_one_point_diexc `_ +`h_apply_cisd_selection_delta_rho_one_point_diexc `_ Generate all double excitations of key_in using the bit masks of holes and particles. Assume N_int is already provided. -`h_apply_cisd_selection_delta_rho_one_point_monoexc `_ +`h_apply_cisd_selection_delta_rho_one_point_monoexc `_ Generate all single excitations of key_in using the bit masks of holes and particles. Assume N_int is already provided. -`h_apply_cisd_selection_dipole_moment_z `_ +`h_apply_cisd_selection_dipole_moment_z `_ 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_cisd_selection_dipole_moment_z_diexc `_ +`h_apply_cisd_selection_dipole_moment_z_diexc `_ Generate all double excitations of key_in using the bit masks of holes and particles. Assume N_int is already provided. -`h_apply_cisd_selection_dipole_moment_z_monoexc `_ +`h_apply_cisd_selection_dipole_moment_z_monoexc `_ Generate all single excitations of key_in using the bit masks of holes and particles. Assume N_int is already provided. -`h_apply_cisd_selection_epstein_nesbet `_ +`h_apply_cisd_selection_epstein_nesbet `_ 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_cisd_selection_epstein_nesbet_2x2 `_ +`h_apply_cisd_selection_epstein_nesbet_2x2 `_ 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_cisd_selection_epstein_nesbet_2x2_diexc `_ +`h_apply_cisd_selection_epstein_nesbet_2x2_diexc `_ Generate all double excitations of key_in using the bit masks of holes and particles. Assume N_int is already provided. -`h_apply_cisd_selection_epstein_nesbet_2x2_monoexc `_ +`h_apply_cisd_selection_epstein_nesbet_2x2_monoexc `_ Generate all single excitations of key_in using the bit masks of holes and particles. Assume N_int is already provided. -`h_apply_cisd_selection_epstein_nesbet_diexc `_ +`h_apply_cisd_selection_epstein_nesbet_diexc `_ Generate all double excitations of key_in using the bit masks of holes and particles. Assume N_int is already provided. -`h_apply_cisd_selection_epstein_nesbet_monoexc `_ +`h_apply_cisd_selection_epstein_nesbet_monoexc `_ Generate all single excitations of key_in using the bit masks of holes and particles. Assume N_int is already provided. -`h_apply_cisd_selection_epstein_nesbet_sc2 `_ +`h_apply_cisd_selection_epstein_nesbet_sc2 `_ 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_cisd_selection_epstein_nesbet_sc2_diexc `_ +`h_apply_cisd_selection_epstein_nesbet_sc2_diexc `_ Generate all double excitations of key_in using the bit masks of holes and particles. Assume N_int is already provided. -`h_apply_cisd_selection_epstein_nesbet_sc2_monoexc `_ +`h_apply_cisd_selection_epstein_nesbet_sc2_monoexc `_ Generate all single excitations of key_in using the bit masks of holes and particles. Assume N_int is already provided. -`h_apply_cisd_selection_epstein_nesbet_sc2_no_projected `_ +`h_apply_cisd_selection_epstein_nesbet_sc2_no_projected `_ 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_cisd_selection_epstein_nesbet_sc2_no_projected_diexc `_ +`h_apply_cisd_selection_epstein_nesbet_sc2_no_projected_diexc `_ Generate all double excitations of key_in using the bit masks of holes and particles. Assume N_int is already provided. -`h_apply_cisd_selection_epstein_nesbet_sc2_no_projected_monoexc `_ +`h_apply_cisd_selection_epstein_nesbet_sc2_no_projected_monoexc `_ Generate all single excitations of key_in using the bit masks of holes and particles. Assume N_int is already provided. -`h_apply_cisd_selection_epstein_nesbet_sc2_projected `_ +`h_apply_cisd_selection_epstein_nesbet_sc2_projected `_ 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_cisd_selection_epstein_nesbet_sc2_projected_diexc `_ +`h_apply_cisd_selection_epstein_nesbet_sc2_projected_diexc `_ Generate all double excitations of key_in using the bit masks of holes and particles. Assume N_int is already provided. -`h_apply_cisd_selection_epstein_nesbet_sc2_projected_monoexc `_ +`h_apply_cisd_selection_epstein_nesbet_sc2_projected_monoexc `_ Generate all single excitations of key_in using the bit masks of holes and particles. Assume N_int is already provided. -`h_apply_cisd_selection_h_core `_ +`h_apply_cisd_selection_h_core `_ 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_cisd_selection_h_core_diexc `_ +`h_apply_cisd_selection_h_core_diexc `_ Generate all double excitations of key_in using the bit masks of holes and particles. Assume N_int is already provided. -`h_apply_cisd_selection_h_core_monoexc `_ +`h_apply_cisd_selection_h_core_monoexc `_ Generate all single excitations of key_in using the bit masks of holes and particles. Assume N_int is already provided. -`h_apply_cisd_selection_moller_plesset `_ +`h_apply_cisd_selection_moller_plesset `_ 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_cisd_selection_moller_plesset_diexc `_ +`h_apply_cisd_selection_moller_plesset_diexc `_ Generate all double excitations of key_in using the bit masks of holes and particles. Assume N_int is already provided. -`h_apply_cisd_selection_moller_plesset_monoexc `_ +`h_apply_cisd_selection_moller_plesset_monoexc `_ Generate all single excitations of key_in using the bit masks of holes and particles. Assume N_int is already provided. diff --git a/plugins/CISD_selected/cisd_selection.irp.f b/plugins/CISD_selected/cisd_selection.irp.f index 768e4586..b2178860 100644 --- a/plugins/CISD_selected/cisd_selection.irp.f +++ b/plugins/CISD_selected/cisd_selection.irp.f @@ -43,6 +43,6 @@ program cisd call diagonalize_CI deallocate(pt2,norm_pert,H_pert_diag) call save_wavefunction - call ezfio_set_cisd_energy(CI_energy) - call ezfio_set_cisd_energy_pt2(CI_energy+pt2) + call ezfio_set_cisd_selected_energy(CI_energy) + call ezfio_set_cisd_selected_energy_pt2(CI_energy+pt2) end diff --git a/plugins/Perturbation/README.rst b/plugins/Perturbation/README.rst index 088bf2de..aa6ebf54 100644 --- a/plugins/Perturbation/README.rst +++ b/plugins/Perturbation/README.rst @@ -107,92 +107,92 @@ Documentation Undocumented -`perturb_buffer_by_mono_delta_rho_one_point `_ +`perturb_buffer_by_mono_delta_rho_one_point `_ Applly pertubration ``delta_rho_one_point`` to the buffer of determinants generated in the H_apply routine. -`perturb_buffer_by_mono_dipole_moment_z `_ +`perturb_buffer_by_mono_dipole_moment_z `_ Applly pertubration ``dipole_moment_z`` to the buffer of determinants generated in the H_apply routine. -`perturb_buffer_by_mono_epstein_nesbet `_ +`perturb_buffer_by_mono_epstein_nesbet `_ Applly pertubration ``epstein_nesbet`` to the buffer of determinants generated in the H_apply routine. -`perturb_buffer_by_mono_epstein_nesbet_2x2 `_ +`perturb_buffer_by_mono_epstein_nesbet_2x2 `_ Applly pertubration ``epstein_nesbet_2x2`` to the buffer of determinants generated in the H_apply routine. -`perturb_buffer_by_mono_epstein_nesbet_sc2 `_ +`perturb_buffer_by_mono_epstein_nesbet_sc2 `_ Applly pertubration ``epstein_nesbet_sc2`` to the buffer of determinants generated in the H_apply routine. -`perturb_buffer_by_mono_epstein_nesbet_sc2_no_projected `_ +`perturb_buffer_by_mono_epstein_nesbet_sc2_no_projected `_ Applly pertubration ``epstein_nesbet_sc2_no_projected`` to the buffer of determinants generated in the H_apply routine. -`perturb_buffer_by_mono_epstein_nesbet_sc2_projected `_ +`perturb_buffer_by_mono_epstein_nesbet_sc2_projected `_ Applly pertubration ``epstein_nesbet_sc2_projected`` to the buffer of determinants generated in the H_apply routine. -`perturb_buffer_by_mono_h_core `_ +`perturb_buffer_by_mono_h_core `_ Applly pertubration ``h_core`` to the buffer of determinants generated in the H_apply routine. -`perturb_buffer_by_mono_moller_plesset `_ +`perturb_buffer_by_mono_moller_plesset `_ Applly pertubration ``moller_plesset`` to the buffer of determinants generated in the H_apply routine. -`perturb_buffer_delta_rho_one_point `_ +`perturb_buffer_delta_rho_one_point `_ Applly pertubration ``delta_rho_one_point`` to the buffer of determinants generated in the H_apply routine. -`perturb_buffer_dipole_moment_z `_ +`perturb_buffer_dipole_moment_z `_ Applly pertubration ``dipole_moment_z`` to the buffer of determinants generated in the H_apply routine. -`perturb_buffer_epstein_nesbet `_ +`perturb_buffer_epstein_nesbet `_ Applly pertubration ``epstein_nesbet`` to the buffer of determinants generated in the H_apply routine. -`perturb_buffer_epstein_nesbet_2x2 `_ +`perturb_buffer_epstein_nesbet_2x2 `_ Applly pertubration ``epstein_nesbet_2x2`` to the buffer of determinants generated in the H_apply routine. -`perturb_buffer_epstein_nesbet_sc2 `_ +`perturb_buffer_epstein_nesbet_sc2 `_ Applly pertubration ``epstein_nesbet_sc2`` to the buffer of determinants generated in the H_apply routine. -`perturb_buffer_epstein_nesbet_sc2_no_projected `_ +`perturb_buffer_epstein_nesbet_sc2_no_projected `_ Applly pertubration ``epstein_nesbet_sc2_no_projected`` to the buffer of determinants generated in the H_apply routine. -`perturb_buffer_epstein_nesbet_sc2_projected `_ +`perturb_buffer_epstein_nesbet_sc2_projected `_ Applly pertubration ``epstein_nesbet_sc2_projected`` to the buffer of determinants generated in the H_apply routine. -`perturb_buffer_h_core `_ +`perturb_buffer_h_core `_ Applly pertubration ``h_core`` to the buffer of determinants generated in the H_apply routine. -`perturb_buffer_moller_plesset `_ +`perturb_buffer_moller_plesset `_ Applly pertubration ``moller_plesset`` to the buffer of determinants generated in the H_apply routine. diff --git a/src/Determinants/README.rst b/src/Determinants/README.rst index 62b035fc..95c8f4b5 100644 --- a/src/Determinants/README.rst +++ b/src/Determinants/README.rst @@ -233,7 +233,7 @@ Documentation Build connection proxy between determinants -`det_num `_ +`det_num `_ det_num @@ -835,7 +835,7 @@ Documentation Undocumented -`s2_eig `_ +`s2_eig `_ Force the wave function to be an eigenfunction of S^2 diff --git a/src/Ezfio_files/README.rst b/src/Ezfio_files/README.rst index b843770a..eb522166 100644 --- a/src/Ezfio_files/README.rst +++ b/src/Ezfio_files/README.rst @@ -207,15 +207,11 @@ Documentation Output file for CAS_SD -`output_cis `_ - Output file for CIS - - -`output_cisd `_ +`output_cisd `_ Output file for CISD -`output_cisd_selected `_ +`output_cisd_selected `_ Output file for CISD_selected @@ -223,99 +219,79 @@ Documentation Initial CPU and wall times when printing in the output files -`output_determinants `_ +`output_determinants `_ Output file for Determinants -`output_electrons `_ +`output_electrons `_ Output file for Electrons -`output_ezfio_files `_ +`output_ezfio_files `_ Output file for Ezfio_files -`output_fcidump `_ - Output file for FCIdump - - -`output_full_ci `_ +`output_full_ci `_ Output file for Full_CI -`output_generators_cas `_ +`output_generators_cas `_ Output file for Generators_CAS -`output_generators_full `_ +`output_generators_full `_ Output file for Generators_full -`output_hartree_fock `_ +`output_hartree_fock `_ Output file for Hartree_Fock -`output_integrals_bielec `_ +`output_integrals_bielec `_ Output file for Integrals_Bielec -`output_integrals_monoelec `_ +`output_integrals_monoelec `_ Output file for Integrals_Monoelec -`output_mo_basis `_ +`output_mo_basis `_ Output file for MO_Basis -`output_moguess `_ +`output_moguess `_ Output file for MOGuess -`output_mrcc_cassd `_ - Output file for MRCC_CASSD - - -`output_mrcc_utils `_ - Output file for MRCC_Utils - - -`output_nuclei `_ +`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_psiref_cas `_ - Output file for Psiref_CAS - - -`output_psiref_utils `_ - Output file for Psiref_Utils - - -`output_qmcchem `_ +`output_qmcchem `_ Output file for QmcChem -`output_selectors_full `_ +`output_selectors_full `_ Output file for Selectors_full -`output_singlerefmethod `_ +`output_singlerefmethod `_ Output file for SingleRefMethod -`output_utils `_ +`output_utils `_ Output file for Utils diff --git a/src/Nuclei/README.rst b/src/Nuclei/README.rst index bf7e6f52..82e57ecb 100644 --- a/src/Nuclei/README.rst +++ b/src/Nuclei/README.rst @@ -38,7 +38,7 @@ Documentation Array of the name of element, sorted by nuclear charge (integer) -`nucl_charge `_ +`nucl_charge `_ Nuclear charges @@ -80,11 +80,11 @@ Documentation nucl_dist_vec : Nucleus-nucleus distances vectors -`nucl_label `_ +`nucl_label `_ Nuclear labels -`nucl_num `_ +`nucl_num `_ Number of nuclei diff --git a/src/Pseudo/README.rst b/src/Pseudo/README.rst index 062a9465..d804473a 100644 --- a/src/Pseudo/README.rst +++ b/src/Pseudo/README.rst @@ -36,7 +36,7 @@ Documentation test -`pseudo_dz_kl `_ +`pseudo_dz_kl `_ test @@ -52,7 +52,7 @@ Documentation test -`pseudo_kmax `_ +`pseudo_kmax `_ test @@ -60,7 +60,7 @@ Documentation test -`pseudo_n_k `_ +`pseudo_n_k `_ test