diff --git a/plugins/CAS_SD/tree_dependency.png b/plugins/CAS_SD/tree_dependency.png index 305aff05..6dd95cc4 100644 Binary files a/plugins/CAS_SD/tree_dependency.png and b/plugins/CAS_SD/tree_dependency.png differ diff --git a/plugins/CID/H_apply.irp.f b/plugins/CID/H_apply.irp.f index 6a1bb536..41584070 100644 --- a/plugins/CID/H_apply.irp.f +++ b/plugins/CID/H_apply.irp.f @@ -1,9 +1,9 @@ -! Generates subroutine H_apply_cisd +! Generates subroutine H_apply_cid ! ---------------------------------- BEGIN_SHELL [ /usr/bin/env python ] from generate_h_apply import H_apply -H = H_apply("cisd",do_double_exc=True,do_mono_exc=False) +H = H_apply("cid",do_double_exc=True,do_mono_exc=False) print H END_SHELL diff --git a/plugins/CID/README.rst b/plugins/CID/README.rst index 326546f5..f6c930d0 100644 --- a/plugins/CID/README.rst +++ b/plugins/CID/README.rst @@ -1,7 +1,7 @@ -CISD +CID ==== -This is a test directory which builds a CISD by setting the follwoing rules: +This is a test directory which builds a CID by setting the follwoing rules: * The only generator determinant is the Hartee-Fock (single-reference method) * All generated determinants are included in the wave function (no perturbative @@ -26,22 +26,179 @@ Documentation .. Do not edit this section. It was auto-generated from the .. by the `update_README.py` script. -`cisd `_ +`cid `_ Undocumented -`h_apply_cisd `_ +`h_apply_cid `_ 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_diexc `_ +`h_apply_cid_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_monoexc `_ +`h_apply_cid_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 `_ + Undocumented + + +`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 `_ + 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 `_ + 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 `_ + 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 `_ + 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 `_ + 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 `_ + 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 `_ + 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 `_ + 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 `_ + 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 `_ + 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 `_ + 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 `_ + 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 `_ + 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 `_ + 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 `_ + 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 `_ + 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 `_ + 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 `_ + 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 `_ + 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 `_ + 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 `_ + 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 `_ + 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 `_ + 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 `_ + 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 `_ + 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 `_ 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/CID/cid.irp.f b/plugins/CID/cid.irp.f index 0b6bc9fd..313b0059 100644 --- a/plugins/CID/cid.irp.f +++ b/plugins/CID/cid.irp.f @@ -1,4 +1,4 @@ -program cisd +program cid implicit none integer :: i @@ -6,7 +6,7 @@ program cisd print *, 'N_states = ', N_states N_det = 1 touch psi_det psi_coef N_det - call H_apply_cisd + call H_apply_cid print *, 'N_det = ', N_det do i = 1,N_states print *, 'energy = ',CI_energy(i) diff --git a/plugins/CID/cid_lapack.irp.f b/plugins/CID/cid_lapack.irp.f index 374dc9c2..0aa80f0a 100644 --- a/plugins/CID/cid_lapack.irp.f +++ b/plugins/CID/cid_lapack.irp.f @@ -1,4 +1,4 @@ -program cisd +program cid implicit none integer :: i @@ -6,7 +6,7 @@ program cisd touch diag_algorithm print *, 'HF = ', HF_energy print *, 'N_states = ', N_states - call H_apply_cisd + call H_apply_cid print *, 'N_det = ', N_det do i = 1,N_states print *, 'energy = ',CI_energy(i) diff --git a/plugins/CID/tree_dependency.png b/plugins/CID/tree_dependency.png index 90c80d49..64876dcb 100644 Binary files a/plugins/CID/tree_dependency.png and b/plugins/CID/tree_dependency.png differ diff --git a/plugins/CID_SC2_selected/tree_dependency.png b/plugins/CID_SC2_selected/tree_dependency.png index 84d5c5ac..b42aa4bf 100644 Binary files a/plugins/CID_SC2_selected/tree_dependency.png and b/plugins/CID_SC2_selected/tree_dependency.png differ diff --git a/plugins/CID_selected/README.rst b/plugins/CID_selected/README.rst index ad309857..9cc3dd33 100644 --- a/plugins/CID_selected/README.rst +++ b/plugins/CID_selected/README.rst @@ -8,10 +8,6 @@ Documentation .. Do not edit this section. It was auto-generated from the .. by the `update_README.py` script. -`cisd `_ - Undocumented - - `h_apply_cisd_selection `_ Undocumented diff --git a/plugins/CID_selected/tree_dependency.png b/plugins/CID_selected/tree_dependency.png index 656584c7..753ae2eb 100644 Binary files a/plugins/CID_selected/tree_dependency.png and b/plugins/CID_selected/tree_dependency.png differ diff --git a/plugins/CIS/tree_dependency.png b/plugins/CIS/tree_dependency.png index 272b44c0..36856095 100644 Binary files a/plugins/CIS/tree_dependency.png and b/plugins/CIS/tree_dependency.png differ diff --git a/plugins/CISD/tree_dependency.png b/plugins/CISD/tree_dependency.png index 552a4152..fe371494 100644 Binary files a/plugins/CISD/tree_dependency.png and b/plugins/CISD/tree_dependency.png differ diff --git a/plugins/DDCI_selected/tree_dependency.png b/plugins/DDCI_selected/tree_dependency.png index 42b19ddb..6cfc1811 100644 Binary files a/plugins/DDCI_selected/tree_dependency.png and b/plugins/DDCI_selected/tree_dependency.png differ diff --git a/plugins/FCIdump/tree_dependency.png b/plugins/FCIdump/tree_dependency.png index f846368d..e99d0434 100644 Binary files a/plugins/FCIdump/tree_dependency.png and b/plugins/FCIdump/tree_dependency.png differ diff --git a/plugins/Generators_CAS/tree_dependency.png b/plugins/Generators_CAS/tree_dependency.png index 718f0a53..2f0b36b8 100644 Binary files a/plugins/Generators_CAS/tree_dependency.png and b/plugins/Generators_CAS/tree_dependency.png differ diff --git a/plugins/MP2/tree_dependency.png b/plugins/MP2/tree_dependency.png index ce5fbcc1..96b06f0b 100644 Binary files a/plugins/MP2/tree_dependency.png and b/plugins/MP2/tree_dependency.png differ diff --git a/plugins/MRCC/tree_dependency.png b/plugins/MRCC/tree_dependency.png index 8d12e31f..87293361 100644 Binary files a/plugins/MRCC/tree_dependency.png and b/plugins/MRCC/tree_dependency.png differ diff --git a/plugins/SingleRefMethod/tree_dependency.png b/plugins/SingleRefMethod/tree_dependency.png index d5105c9d..0c44f3b2 100644 Binary files a/plugins/SingleRefMethod/tree_dependency.png and b/plugins/SingleRefMethod/tree_dependency.png differ diff --git a/src/Ezfio_files/README.rst b/src/Ezfio_files/README.rst index b1342fca..13b9f3f0 100644 --- a/src/Ezfio_files/README.rst +++ b/src/Ezfio_files/README.rst @@ -38,71 +38,119 @@ Documentation Output file for Bitmask +`output_cas_sd `_ + Output file for CAS_SD + + +`output_cid `_ + Output file for CID + + +`output_cid_sc2_selected `_ + Output file for CID_SC2_selected + + +`output_cid_selected `_ + Output file for CID_selected + + +`output_cis `_ + Output file for CIS + + +`output_cisd `_ + Output file for CISD + + `output_cpu_time_0 `_ Initial CPU and wall times when printing in the output files -`output_determinants `_ +`output_ddci_selected `_ + Output file for DDCI_selected + + +`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_fcidump `_ + Output file for FCIdump + + +`output_full_ci `_ Output file for Full_CI -`output_generators_full `_ +`output_generators_cas `_ + Output file for Generators_CAS + + +`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_nuclei `_ +`output_mp2 `_ + Output file for MP2 + + +`output_mrcc `_ + Output file for MRCC + + +`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_selectors_full `_ +`output_selectors_full `_ Output file for Selectors_full -`output_utils `_ +`output_singlerefmethod `_ + Output file for SingleRefMethod + + +`output_utils `_ Output file for Utils