diff --git a/ocaml/Input_determinants_by_hand.ml b/ocaml/Input_determinants_by_hand.ml index 4c0453e6..d78233ca 100644 --- a/ocaml/Input_determinants_by_hand.ml +++ b/ocaml/Input_determinants_by_hand.ml @@ -7,8 +7,6 @@ module Determinants_by_hand : sig { n_int : N_int_number.t; bit_kind : Bit_kind.t; n_det : Det_number.t; - n_states : States_number.t; - n_states_diag : States_number.t; expected_s2 : Positive_float.t; psi_coef : Det_coef.t array; psi_det : Determinant.t array; @@ -23,8 +21,6 @@ end = struct { n_int : N_int_number.t; bit_kind : Bit_kind.t; n_det : Det_number.t; - n_states : States_number.t; - n_states_diag : States_number.t; expected_s2 : Positive_float.t; psi_coef : Det_coef.t array; psi_det : Determinant.t array; @@ -146,11 +142,12 @@ end = struct |> Array.map ~f:Det_coef.of_float ;; - let write_psi_coef ~n_det ~n_states c = + let write_psi_coef ~n_det c = let n_det = Det_number.to_int n_det and c = Array.to_list c |> List.map ~f:Det_coef.to_float - and n_states = States_number.to_int n_states + and n_states = + read_n_states () |> States_number.to_int in Ezfio.ezfio_array_of_list ~rank:2 ~dim:[| n_det ; n_states |] ~data:c |> Ezfio.set_determinants_psi_coef @@ -214,8 +211,6 @@ end = struct { n_int = read_n_int () ; bit_kind = read_bit_kind () ; n_det = read_n_det () ; - n_states = read_n_states () ; - n_states_diag = read_n_states_diag () ; expected_s2 = read_expected_s2 () ; psi_coef = read_psi_coef () ; psi_det = read_psi_det () ; @@ -227,8 +222,6 @@ end = struct let write { n_int ; bit_kind ; n_det ; - n_states ; - n_states_diag ; expected_s2 ; psi_coef ; psi_det ; @@ -236,10 +229,8 @@ end = struct write_n_int n_int ; write_bit_kind bit_kind; write_n_det n_det; - write_n_states n_states; - write_n_states_diag ~n_states:n_states n_states_diag; write_expected_s2 expected_s2; - write_psi_coef ~n_det:n_det psi_coef ~n_states:n_states; + write_psi_coef ~n_det:n_det psi_coef ; write_psi_det ~n_int:n_int ~n_det:n_det psi_det; ;; @@ -249,7 +240,7 @@ end = struct let mo_tot_num = MO_number.of_int mo_tot_num ~max:mo_tot_num in let det_text = let nstates = - States_number.to_int b.n_states + read_n_states () |> States_number.to_int and ndet = Det_number.to_int b.n_det in @@ -284,12 +275,6 @@ If true, input the expected value of S^2 :: expected_s2 = %s -Number of requested states, and number of states used for the -Davidson diagonalization :: - - n_states = %s - n_states_diag = %s - Number of determinants :: n_det = %s @@ -299,8 +284,6 @@ Determinants :: %s " (b.expected_s2 |> Positive_float.to_string) - (b.n_states |> States_number.to_string) - (b.n_states_diag |> States_number.to_string) (b.n_det |> Det_number.to_string) det_text |> Rst_string.of_string @@ -313,8 +296,6 @@ Determinants :: n_int = %s bit_kind = %s n_det = %s -n_states = %s -n_states_diag = %s expected_s2 = %s psi_coef = %s psi_det = %s @@ -322,8 +303,6 @@ psi_det = %s (b.n_int |> N_int_number.to_string) (b.bit_kind |> Bit_kind.to_string) (b.n_det |> Det_number.to_string) - (b.n_states |> States_number.to_string) - (b.n_states_diag |> States_number.to_string) (b.expected_s2 |> Positive_float.to_string) (b.psi_coef |> Array.to_list |> List.map ~f:Det_coef.to_string |> String.concat ~sep:", ") diff --git a/ocaml/qptypes_generator.ml b/ocaml/qptypes_generator.ml index be2bf18c..44901af8 100644 --- a/ocaml/qptypes_generator.ml +++ b/ocaml/qptypes_generator.ml @@ -83,6 +83,12 @@ let input_data = " assert (x >= 0.) ; assert (x <= 1.) ; +* Energy : float + assert (x <=0.) ; + +* S2 : float + assert (x >=0.) ; + * PT2_energy : float assert (x >=0.) ; diff --git a/plugins/CISD/.gitignore b/plugins/CISD/.gitignore index 49d9e244..5c7aee18 100644 --- a/plugins/CISD/.gitignore +++ b/plugins/CISD/.gitignore @@ -20,6 +20,7 @@ Pseudo Selectors_full SingleRefMethod Utils +cisd cisd_lapack ezfio_interface.irp.f irpf90.make diff --git a/plugins/CISD/README.rst b/plugins/CISD/README.rst index 79123d2a..a17ce64e 100644 --- a/plugins/CISD/README.rst +++ b/plugins/CISD/README.rst @@ -59,10 +59,6 @@ Documentation .. by the `update_README.py` script. -`cisd `_ - Undocumented - - `h_apply_cisd `_ 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. diff --git a/plugins/CISD/tree_dependency.png b/plugins/CISD/tree_dependency.png index fbe8169d..fcf48831 100644 Binary files a/plugins/CISD/tree_dependency.png and b/plugins/CISD/tree_dependency.png differ diff --git a/plugins/FCIdump/tree_dependency.png b/plugins/FCIdump/tree_dependency.png index e99d0434..04877dea 100644 Binary files a/plugins/FCIdump/tree_dependency.png and b/plugins/FCIdump/tree_dependency.png differ diff --git a/plugins/Full_CI/tree_dependency.png b/plugins/Full_CI/tree_dependency.png index 0dca9e35..caedb2e0 100644 Binary files a/plugins/Full_CI/tree_dependency.png and b/plugins/Full_CI/tree_dependency.png differ diff --git a/plugins/Generators_full/tree_dependency.png b/plugins/Generators_full/tree_dependency.png index ec074255..94ad6358 100644 Binary files a/plugins/Generators_full/tree_dependency.png and b/plugins/Generators_full/tree_dependency.png differ diff --git a/plugins/Hartree_Fock/.gitignore b/plugins/Hartree_Fock/.gitignore index c44ada99..062e54f9 100644 --- a/plugins/Hartree_Fock/.gitignore +++ b/plugins/Hartree_Fock/.gitignore @@ -21,4 +21,5 @@ Utils ezfio_interface.irp.f irpf90.make irpf90_entities +simple_SCF tags \ No newline at end of file diff --git a/plugins/Hartree_Fock/tree_dependency.png b/plugins/Hartree_Fock/tree_dependency.png index 410232bd..cb1d9738 100644 Binary files a/plugins/Hartree_Fock/tree_dependency.png and b/plugins/Hartree_Fock/tree_dependency.png differ diff --git a/plugins/MRCC_Utils/tree_dependency.png b/plugins/MRCC_Utils/tree_dependency.png index cd3d2f4b..500e5d43 100644 Binary files a/plugins/MRCC_Utils/tree_dependency.png and b/plugins/MRCC_Utils/tree_dependency.png differ diff --git a/plugins/Perturbation/README.rst b/plugins/Perturbation/README.rst index 507e843c..088bf2de 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/plugins/Perturbation/tree_dependency.png b/plugins/Perturbation/tree_dependency.png index 4b13b985..dac64544 100644 Binary files a/plugins/Perturbation/tree_dependency.png and b/plugins/Perturbation/tree_dependency.png differ diff --git a/plugins/Properties/tree_dependency.png b/plugins/Properties/tree_dependency.png index 6a6c00ca..1ba8d487 100644 Binary files a/plugins/Properties/tree_dependency.png and b/plugins/Properties/tree_dependency.png differ diff --git a/plugins/Psiref_CAS/tree_dependency.png b/plugins/Psiref_CAS/tree_dependency.png index 8c7c26e6..1a922bdc 100644 Binary files a/plugins/Psiref_CAS/tree_dependency.png and b/plugins/Psiref_CAS/tree_dependency.png differ diff --git a/plugins/Psiref_Utils/tree_dependency.png b/plugins/Psiref_Utils/tree_dependency.png index a2c21ac9..20482ad2 100644 Binary files a/plugins/Psiref_Utils/tree_dependency.png and b/plugins/Psiref_Utils/tree_dependency.png differ diff --git a/plugins/QmcChem/.gitignore b/plugins/QmcChem/.gitignore index f2a19776..33dbd026 100644 --- a/plugins/QmcChem/.gitignore +++ b/plugins/QmcChem/.gitignore @@ -16,8 +16,10 @@ Makefile.depend Nuclei Pseudo Utils +e_curve_qmc ezfio_interface.irp.f irpf90.make irpf90_entities save_for_qmcchem -tags \ No newline at end of file +tags +target_pt2_qmc \ No newline at end of file diff --git a/plugins/QmcChem/README.rst b/plugins/QmcChem/README.rst index 04c0ea5f..7e942878 100644 --- a/plugins/QmcChem/README.rst +++ b/plugins/QmcChem/README.rst @@ -66,7 +66,11 @@ Documentation title="f(|r-r_A|) = \int Y_{lm}^{C} (|r-r_C|, \Omega_C) \chi_i^{A} (r-r_A) d\Omega_C" /> -`e_curve `_ +`compute_energy `_ + Compute an energy when a threshold is applied + + +`e_curve `_ Undocumented diff --git a/plugins/QmcChem/target_pt2_qmc.irp.f b/plugins/QmcChem/target_pt2_qmc.irp.f new file mode 100644 index 00000000..a8950659 --- /dev/null +++ b/plugins/QmcChem/target_pt2_qmc.irp.f @@ -0,0 +1,121 @@ +program e_curve + use bitmasks + implicit none + integer :: i,j,k, nab, m, l, n_up, n_dn, n + double precision :: norm, E, hij, num, ci, cj + integer, allocatable :: iorder(:) + double precision , allocatable :: norm_sort(:), psi_bilinear_matrix_values_save(:) + nab = n_det_alpha_unique+n_det_beta_unique + + allocate ( norm_sort(0:nab), iorder(0:nab), psi_bilinear_matrix_values_save(N_det) ) + + + norm_sort(0) = 0.d0 + iorder(0) = 0 + do i=1,n_det_alpha_unique + norm_sort(i) = det_alpha_norm(i) + iorder(i) = i + enddo + + do i=1,n_det_beta_unique + norm_sort(i+n_det_alpha_unique) = det_beta_norm(i) + iorder(i+n_det_alpha_unique) = -i + enddo + + call dsort(norm_sort(1),iorder(1),nab) + + if (.not.read_wf) then + stop 'Please set read_wf to true' + endif + + psi_bilinear_matrix_values_save = psi_bilinear_matrix_values(:,1) + print *, '==========================================================' + print '(A8,2X,A8,2X,A12,2X,A10,2X,A12)', 'Thresh.', 'Ndet', 'Cost', 'Norm', 'E' + print *, '==========================================================' + integer(bit_kind), allocatable :: det_i(:,:), det_j(:,:) + + double precision :: thresh, E_min, E_max, E_prev + thresh = 0.d0 + call compute_energy(psi_bilinear_matrix_values_save,E_max,m,norm) + call i_h_j(psi_det_sorted(1,1,1), psi_det_sorted(1,1,1), N_int, E_min) + print *, E_min, E_max + + n_up = nab + n_dn = 0 + do while (n_up > n_dn) + n = n_dn + (n_up-n_dn)/2 + psi_bilinear_matrix_values_save = psi_bilinear_matrix_values(:,1) + do j=1,n + i = iorder(j) + if (i>0) then + do k=1,n_det + if (psi_bilinear_matrix_columns(k) == i) then + psi_bilinear_matrix_values_save(k) = 0.d0 + endif + enddo + else + do k=1,n_det + if (psi_bilinear_matrix_rows(k) == -i) then + psi_bilinear_matrix_values_save(k) = 0.d0 + endif + enddo + endif + enddo + call compute_energy(psi_bilinear_matrix_values_save,E,m,norm) + print '(E9.1,2X,I8,2X,F10.2,2X,F10.8,2X,F12.6)', norm_sort(n), m, & + dble( elec_alpha_num**3 + elec_alpha_num**2 * m ) / & + dble( elec_alpha_num**3 + elec_alpha_num**2 * n ), norm, E + if (E < target_energy) then + n_dn = n+1 + else + n_up = n + endif + enddo + print *, '==========================================================' + print *, norm_sort(n), target_energy + + deallocate (iorder, norm_sort, psi_bilinear_matrix_values_save) +end + +subroutine compute_energy(psi_bilinear_matrix_values_save, E, m, norm) + implicit none + BEGIN_DOC + ! Compute an energy when a threshold is applied + END_DOC + double precision, intent(in) :: psi_bilinear_matrix_values_save(n_det) + integer(bit_kind), allocatable :: det_i(:,:), det_j(:,:) + integer :: i,j, k, l, m + double precision :: num, norm, ci, cj, hij, E + + + num = 0.d0 + norm = 0.d0 + m = 0 + !$OMP PARALLEL DEFAULT(SHARED) PRIVATE(k,l,det_i,det_j,ci,cj,hij) REDUCTION(+:norm,m,num) + allocate( det_i(N_int,2), det_j(N_int,2)) + !$OMP DO + do k=1,n_det + if (psi_bilinear_matrix_values_save(k) == 0.d0) then + cycle + endif + ci = psi_bilinear_matrix_values_save(k) + det_i(:,1) = psi_det_alpha_unique(:,psi_bilinear_matrix_columns(k)) + det_i(:,2) = psi_det_beta_unique(:,psi_bilinear_matrix_rows(k)) + do l=1,n_det + if (psi_bilinear_matrix_values_save(l) == 0.d0) then + cycle + endif + cj = psi_bilinear_matrix_values_save(l) + det_j(:,1) = psi_det_alpha_unique(:,psi_bilinear_matrix_columns(l)) + det_j(:,2) = psi_det_beta_unique(:,psi_bilinear_matrix_rows(l)) + call i_h_j(det_i, det_j, N_int, hij) + num = num + ci*cj*hij + enddo + norm = norm + ci*ci + m = m+1 + enddo + !$OMP END DO + deallocate (det_i,det_j) + !$OMP END PARALLEL + E = num / norm + nuclear_repulsion +end diff --git a/plugins/Selectors_full/tree_dependency.png b/plugins/Selectors_full/tree_dependency.png index 53d48336..f49b2e9a 100644 Binary files a/plugins/Selectors_full/tree_dependency.png and b/plugins/Selectors_full/tree_dependency.png differ diff --git a/plugins/SingleRefMethod/tree_dependency.png b/plugins/SingleRefMethod/tree_dependency.png index aea802f4..2b7f777f 100644 Binary files a/plugins/SingleRefMethod/tree_dependency.png and b/plugins/SingleRefMethod/tree_dependency.png differ diff --git a/scripts/compilation/qp_create_ninja.py b/scripts/compilation/qp_create_ninja.py index 36252007..094ec7a6 100755 --- a/scripts/compilation/qp_create_ninja.py +++ b/scripts/compilation/qp_create_ninja.py @@ -707,7 +707,7 @@ def ninja_dot_tree_rule(): l_string = [ "rule build_dot_tree", " command = {0}".format(" ; ".join(l_cmd)), " generator = 1", - " description = Generate Png representtion of the Tree Dependencies of $module_rel", + " description = Generating Png representation of the Tree Dependencies of $module_rel", "" ] diff --git a/src/AO_Basis/tree_dependency.png b/src/AO_Basis/tree_dependency.png index 5d3366ea..acaeb7af 100644 Binary files a/src/AO_Basis/tree_dependency.png and b/src/AO_Basis/tree_dependency.png differ diff --git a/src/Bitmask/tree_dependency.png b/src/Bitmask/tree_dependency.png index 2308df3d..24ce3397 100644 Binary files a/src/Bitmask/tree_dependency.png and b/src/Bitmask/tree_dependency.png differ diff --git a/src/Determinants/EZFIO.cfg b/src/Determinants/EZFIO.cfg index fe9612cb..9fe2f23c 100644 --- a/src/Determinants/EZFIO.cfg +++ b/src/Determinants/EZFIO.cfg @@ -53,9 +53,10 @@ interface: ezfio,provider,ocaml default: 0.999 [n_states_diag] -type: integer +type: States_number doc: n_states_diag -interface: ezfio,provider +default: 1 +interface: ezfio,provider,ocaml [n_int] interface: ezfio @@ -89,24 +90,25 @@ doc: psi_det type: integer*8 size: (determinants.n_int*determinants.bit_kind/8,2,determinants.n_det) -[det_num] -interface: ezfio,provider -doc: det_num -type: integer - [det_occ] interface: ezfio,provider doc: det_occ type: integer -size: (electrons.elec_alpha_num,determinants.det_num,2) +size: (electrons.elec_alpha_num,determinants.n_det,2) [det_coef] interface: ezfio,provider doc: det_coef type: double precision -size: (determinants.det_num) +size: (determinants.n_det) [expected_s2] interface: ezfio,provider -doc: expcted_s2 -type: double precision +doc: Expected value of S^2 +type: double precision + +[target_energy] +interface: ezfio,provider,ocaml +doc: Energy that should be obtained when truncating the wave function (optional) +type: Energy +default: 0. diff --git a/src/Determinants/README.rst b/src/Determinants/README.rst index 62b035fc..ed67358b 100644 --- a/src/Determinants/README.rst +++ b/src/Determinants/README.rst @@ -152,7 +152,7 @@ Documentation After calling this subroutine, N_det, psi_det and psi_coef need to be touched -`create_wf_of_psi_bilinear_matrix `_ +`create_wf_of_psi_bilinear_matrix `_ Generate a wave function containing all possible products of alpha and beta determinants @@ -225,6 +225,18 @@ Documentation degree : Degree of excitation +`det_alpha_norm `_ + Norm of the alpha and beta spin determinants in the wave function: + .br + ||Da||_i \sum_j C_{ij}**2 + + +`det_beta_norm `_ + Norm of the alpha and beta spin determinants in the wave function: + .br + ||Da||_i \sum_j C_{ij}**2 + + `det_coef `_ det_coef @@ -233,10 +245,6 @@ Documentation Build connection proxy between determinants -`det_num `_ - det_num - - `det_occ `_ det_occ @@ -355,7 +363,7 @@ Documentation Determinants are taken from the psi_det_sorted_ab array -`generate_all_alpha_beta_det_products `_ +`generate_all_alpha_beta_det_products `_ Create a wave function from all possible alpha x beta determinants @@ -641,22 +649,22 @@ Documentation Wave function sorted by determinants contribution to the norm (state-averaged) -`psi_bilinear_matrix `_ +`psi_bilinear_matrix `_ Coefficient matrix if the wave function is expressed in a bilinear form : D_a^t C D_b -`psi_bilinear_matrix_columns `_ +`psi_bilinear_matrix_columns `_ Sparse coefficient matrix if the wave function is expressed in a bilinear form : D_a^t C D_b -`psi_bilinear_matrix_rows `_ +`psi_bilinear_matrix_rows `_ Sparse coefficient matrix if the wave function is expressed in a bilinear form : D_a^t C D_b -`psi_bilinear_matrix_values `_ +`psi_bilinear_matrix_values `_ Sparse coefficient matrix if the wave function is expressed in a bilinear form : D_a^t C D_b @@ -810,7 +818,7 @@ Documentation Reads the determinants from the EZFIO file -`read_wf `_ +`read_wf `_ If true, read the wave function from the EZFIO file @@ -835,7 +843,7 @@ Documentation Undocumented -`s2_eig `_ +`s2_eig `_ Force the wave function to be an eigenfunction of S^2 @@ -910,6 +918,10 @@ Documentation Weights in the state-average calculation of the density matrix +`target_energy `_ + Energy that should be obtained when truncating the wave function (optional) + + `threshold_convergence_sc2 `_ convergence of the correlation energy of SC2 iterations diff --git a/src/Determinants/tree_dependency.png b/src/Determinants/tree_dependency.png index 53c75ffc..f9eb10c3 100644 Binary files a/src/Determinants/tree_dependency.png and b/src/Determinants/tree_dependency.png differ diff --git a/src/Electrons/tree_dependency.png b/src/Electrons/tree_dependency.png index 3f82c435..b90a1f83 100644 Binary files a/src/Electrons/tree_dependency.png and b/src/Electrons/tree_dependency.png differ diff --git a/src/Ezfio_files/README.rst b/src/Ezfio_files/README.rst index f361c168..b843770a 100644 --- a/src/Ezfio_files/README.rst +++ b/src/Ezfio_files/README.rst @@ -203,99 +203,119 @@ Documentation Output file for Bitmask -`output_cisd `_ +`output_cas_sd `_ + Output file for CAS_SD + + +`output_cis `_ + Output file for CIS + + +`output_cisd `_ Output file for CISD +`output_cisd_selected `_ + Output file for CISD_selected + + `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_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_mrcc_cassd `_ +`output_mrcc_cassd `_ Output file for MRCC_CASSD -`output_mrcc_utils `_ +`output_mrcc_utils `_ Output file for MRCC_Utils -`output_myhartreefock `_ - Output file for MyHartreeFock - - -`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_qmcchem `_ + Output file for QmcChem + + +`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/Ezfio_files/tree_dependency.png b/src/Ezfio_files/tree_dependency.png index 6df8c015..48f53991 100644 Binary files a/src/Ezfio_files/tree_dependency.png and b/src/Ezfio_files/tree_dependency.png differ diff --git a/src/Integrals_Bielec/tree_dependency.png b/src/Integrals_Bielec/tree_dependency.png index 9c58a4ae..4161fd0a 100644 Binary files a/src/Integrals_Bielec/tree_dependency.png and b/src/Integrals_Bielec/tree_dependency.png differ diff --git a/src/Integrals_Monoelec/tree_dependency.png b/src/Integrals_Monoelec/tree_dependency.png index 276dff5d..f56c1e77 100644 Binary files a/src/Integrals_Monoelec/tree_dependency.png and b/src/Integrals_Monoelec/tree_dependency.png differ diff --git a/src/MOGuess/tree_dependency.png b/src/MOGuess/tree_dependency.png index 13728161..f33b4bb3 100644 Binary files a/src/MOGuess/tree_dependency.png and b/src/MOGuess/tree_dependency.png differ diff --git a/src/MO_Basis/tree_dependency.png b/src/MO_Basis/tree_dependency.png index 4ce1ecce..c8086369 100644 Binary files a/src/MO_Basis/tree_dependency.png and b/src/MO_Basis/tree_dependency.png differ diff --git a/src/Nuclei/tree_dependency.png b/src/Nuclei/tree_dependency.png index e3a17492..72cfaeee 100644 Binary files a/src/Nuclei/tree_dependency.png and b/src/Nuclei/tree_dependency.png differ diff --git a/src/Pseudo/tree_dependency.png b/src/Pseudo/tree_dependency.png index 55656d8e..5a9af5ae 100644 Binary files a/src/Pseudo/tree_dependency.png and b/src/Pseudo/tree_dependency.png differ diff --git a/src/Utils/tree_dependency.png b/src/Utils/tree_dependency.png index 5636a6e3..38b04785 100644 Binary files a/src/Utils/tree_dependency.png and b/src/Utils/tree_dependency.png differ