diff --git a/plugins/MRCC_Utils/README.rst b/plugins/MRCC_Utils/README.rst index a332ad0c..3e14ba52 100644 --- a/plugins/MRCC_Utils/README.rst +++ b/plugins/MRCC_Utils/README.rst @@ -312,15 +312,7 @@ Documentation 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 - - -`h_u_0_mrcc_org `_ +`h_u_0_mrcc `_ Computes v_0 = H|u_0> .br n : number of determinants diff --git a/plugins/Perturbation/README.rst b/plugins/Perturbation/README.rst index 0307ec12..aa6ebf54 100644 --- a/plugins/Perturbation/README.rst +++ b/plugins/Perturbation/README.rst @@ -107,22 +107,22 @@ 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. @@ -142,7 +142,7 @@ Documentation 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. @@ -152,22 +152,22 @@ Documentation 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. @@ -187,7 +187,7 @@ Documentation routine. -`perturb_buffer_h_core `_ +`perturb_buffer_h_core `_ Applly pertubration ``h_core`` to the buffer of determinants generated in the H_apply routine. diff --git a/scripts/generate_h_apply.py b/scripts/generate_h_apply.py index 51ef5090..b22797f9 100755 --- a/scripts/generate_h_apply.py +++ b/scripts/generate_h_apply.py @@ -99,7 +99,7 @@ class H_apply(object): deallocate(H_jj,iorder) """ - s["size_max"] = str(1024*128) + s["size_max"] = "256" s["copy_buffer"] = """call copy_H_apply_buffer_to_wf if (s2_eig) then call make_s2_eigenfunction @@ -266,7 +266,7 @@ class H_apply(object): double precision, intent(inout) :: select_max_out""" self.data["params_post"] += ", select_max(min(i_generator,size(select_max,1)))" - self.data["size_max"] = str(1024*128) + self.data["size_max"] = "256" self.data["copy_buffer"] = """ call copy_H_apply_buffer_to_wf if (s2_eig) then diff --git a/src/Determinants/README.rst b/src/Determinants/README.rst index 17b69577..1032042c 100644 --- a/src/Determinants/README.rst +++ b/src/Determinants/README.rst @@ -118,11 +118,11 @@ Documentation of alpha and beta determinants -`davidson_converged `_ +`davidson_converged `_ True if the Davidson algorithm is converged -`davidson_criterion `_ +`davidson_criterion `_ Can be : [ energy | residual | both | wall_time | cpu_time | iterations ] @@ -145,7 +145,7 @@ Documentation Initial guess vectors are not necessarily orthonormal -`davidson_diag_hjj `_ +`davidson_diag_hjj `_ Davidson diagonalization with specific diagonal elements of the H matrix .br H_jj : specific diagonal H matrix elements to diagonalize de Davidson @@ -174,7 +174,7 @@ Documentation Max number of Davidson sizes -`davidson_threshold `_ +`davidson_threshold `_ Can be : [ energy | residual | both | wall_time | cpu_time | iterations ] @@ -190,10 +190,6 @@ Documentation det_coef -`det_connections `_ - Build connection proxy between determinants - - `det_inf `_ Undocumented @@ -278,26 +274,6 @@ Documentation idx(0) is the number of determinants that interact with key1 -`filter_connected_davidson `_ - Filters out the determinants that are not connected by H - returns the array idx which contains the index of the - determinants in the array key1 that interact - via the H operator with key2. - .br - idx(0) is the number of determinants that interact with key1 - key1 should come from psi_det_sorted_ab. - - -`filter_connected_davidson_shortcut `_ - Filters out the determinants that are not connected by H - returns the array idx which contains the index of the - determinants in the array key1 that interact - via the H operator with key2. - .br - idx(0) is the number of determinants that interact with key1 - key1 should come from psi_det_sorted_ab. - - `filter_connected_davidson_warp `_ Filters out the determinants that are not connected by H returns the array idx which contains the index of the @@ -308,7 +284,7 @@ Documentation key1 should come from psi_det_sorted_ab. -`filter_connected_i_h_psi0 `_ +`filter_connected_i_h_psi0 `_ returns the array idx which contains the index of the .br determinants in the array key1 that interact @@ -318,7 +294,7 @@ Documentation idx(0) is the number of determinants that interact with key1 -`filter_connected_i_h_psi0_sc2 `_ +`filter_connected_i_h_psi0_sc2 `_ standard filter_connected_i_H_psi but returns in addition .br the array of the index of the non connected determinants to key1 @@ -408,14 +384,6 @@ Documentation H_jj : array of -`h_u_0_org `_ - Computes v_0 = H|u_0> - .br - n : number of determinants - .br - H_jj : array of - - `i_h_j `_ Returns where i and j are determinants @@ -507,10 +475,6 @@ Documentation Energy of the reference bitmask used in Slater rules -`n_con_int `_ - Number of integers to represent the connections between determinants - - `n_det `_ Number of determinants in the wave function @@ -872,11 +836,11 @@ Documentation for a given couple of hole/particle excitations i. -`sort_dets_ab `_ +`sort_dets_ab `_ Undocumented -`sort_dets_ab_v `_ +`sort_dets_ab_v `_ Undocumented diff --git a/src/Ezfio_files/README.rst b/src/Ezfio_files/README.rst index a612dcc7..c2d6281e 100644 --- a/src/Ezfio_files/README.rst +++ b/src/Ezfio_files/README.rst @@ -203,95 +203,87 @@ Documentation Output file for Bitmask -`output_cas_sd `_ - Output file for CAS_SD - - `output_cpu_time_0 `_ 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_full_ci `_ +`output_full_ci `_ Output file for Full_CI -`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_mrcc_cassd `_ Output file for MRCC_CASSD -`output_mrcc_utils `_ +`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_psiref_cas `_ Output file for Psiref_CAS -`output_psiref_utils `_ +`output_psiref_utils `_ Output file for Psiref_Utils -`output_selectors_full `_ +`output_selectors_full `_ Output file for Selectors_full -`output_utils `_ +`output_utils `_ Output file for Utils