diff --git a/configure b/configure index 84291ad8..96332a32 100755 --- a/configure +++ b/configure @@ -134,7 +134,7 @@ ezfio = Info( default_path=join(QP_ROOT_INSTALL, "EZFIO")) zeromq = Info( - url='http://download.zeromq.org/zeromq-4.1.3.tar.gz', + url='http://download.zeromq.org/zeromq-4.0.7.tar.gz', description=' ZeroMQ', default_path=join(QP_ROOT_LIB, "libzmq.a")) diff --git a/install/scripts/install_zeromq.sh b/install/scripts/install_zeromq.sh index 9508f457..73b59019 100755 --- a/install/scripts/install_zeromq.sh +++ b/install/scripts/install_zeromq.sh @@ -14,12 +14,15 @@ function _install() cd "${BUILD}" ./configure --without-libsodium || exit 1 make -j 8 || exit 1 - rm -f -- "${QP_ROOT}"/lib/libzmq.a "${QP_ROOT}"/lib/libzmq.so "${QP_ROOT}"/lib/libzmq.so.5 - cp .libs/libzmq.a "${QP_ROOT}"/lib - cp .libs/libzmq.so "${QP_ROOT}"/lib/libzmq.so.5 + rm -f -- "${QP_ROOT}"/lib/libzmq.a "${QP_ROOT}"/lib/libzmq.so "${QP_ROOT}"/lib/libzmq.so.? +# cp .libs/libzmq.a "${QP_ROOT}"/lib +# cp .libs/libzmq.so "${QP_ROOT}"/lib/libzmq.so.5 + cp src/.libs/libzmq.a "${QP_ROOT}"/lib + cp src/.libs/libzmq.so "${QP_ROOT}"/lib/libzmq.so.4 cp include/{zmq.h,zmq_utils.h} "${QP_ROOT}"/lib cd "${QP_ROOT}"/lib - ln -s libzmq.so.5 libzmq.so +# ln -s libzmq.so.5 libzmq.so + ln -s libzmq.so.4 libzmq.so cd ${ORIG} return 0 } diff --git a/ocaml/qp_edit.ml b/ocaml/qp_edit.ml index f6a2ac9c..772293b0 100644 --- a/ocaml/qp_edit.ml +++ b/ocaml/qp_edit.ml @@ -17,12 +17,12 @@ type keyword = | Electrons | Mo_basis | Nuclei -| Determinants -| Hartree_fock -| Integrals_bielec | Perturbation -| Properties +| Hartree_fock | Pseudo +| Integrals_bielec +| Determinants +| Properties ;; @@ -32,12 +32,12 @@ let keyword_to_string = function | Electrons -> "Electrons" | Mo_basis -> "MO basis" | Nuclei -> "Molecule" -| Determinants -> "Determinants" -| Hartree_fock -> "Hartree_fock" -| Integrals_bielec -> "Integrals_bielec" | Perturbation -> "Perturbation" -| Properties -> "Properties" +| Hartree_fock -> "Hartree_fock" | Pseudo -> "Pseudo" +| Integrals_bielec -> "Integrals_bielec" +| Determinants -> "Determinants" +| Properties -> "Properties" ;; @@ -86,18 +86,18 @@ let get s = f Ao_basis.(read, to_rst) | Determinants_by_hand -> f Determinants_by_hand.(read, to_rst) - | Determinants -> - f Determinants.(read, to_rst) - | Hartree_fock -> - f Hartree_fock.(read, to_rst) - | Integrals_bielec -> - f Integrals_bielec.(read, to_rst) | Perturbation -> f Perturbation.(read, to_rst) - | Properties -> - f Properties.(read, to_rst) + | Hartree_fock -> + f Hartree_fock.(read, to_rst) | Pseudo -> f Pseudo.(read, to_rst) + | Integrals_bielec -> + f Integrals_bielec.(read, to_rst) + | Determinants -> + f Determinants.(read, to_rst) + | Properties -> + f Properties.(read, to_rst) end with | Sys_error msg -> (Printf.eprintf "Info: %s\n%!" msg ; "") @@ -135,12 +135,12 @@ let set str s = in let open Input in match s with - | Determinants -> write Determinants.(of_rst, write) s - | Hartree_fock -> write Hartree_fock.(of_rst, write) s - | Integrals_bielec -> write Integrals_bielec.(of_rst, write) s | Perturbation -> write Perturbation.(of_rst, write) s - | Properties -> write Properties.(of_rst, write) s + | Hartree_fock -> write Hartree_fock.(of_rst, write) s | Pseudo -> write Pseudo.(of_rst, write) s + | Integrals_bielec -> write Integrals_bielec.(of_rst, write) s + | Determinants -> write Determinants.(of_rst, write) s + | Properties -> write Properties.(of_rst, write) s | Electrons -> write Electrons.(of_rst, write) s | Determinants_by_hand -> write Determinants_by_hand.(of_rst, write) s | Nuclei -> write Nuclei.(of_rst, write) s @@ -188,12 +188,12 @@ let run check_only ezfio_filename = Nuclei ; Ao_basis; Electrons ; - Determinants ; - Hartree_fock ; - Integrals_bielec ; Perturbation ; - Properties ; + Hartree_fock ; Pseudo ; + Integrals_bielec ; + Determinants ; + Properties ; Mo_basis; Determinants_by_hand ; ] @@ -212,7 +212,7 @@ let run check_only ezfio_filename = match check_only with | true -> () | false -> - Printf.sprintf "%s %s ; tput sgr0 2> /dev/null" editor temp_filename + Printf.sprintf "%s %s" editor temp_filename |> Sys.command_exn ; diff --git a/plugins/CISD/.gitignore b/plugins/CISD/.gitignore index 5c7aee18..2630f994 100644 --- a/plugins/CISD/.gitignore +++ b/plugins/CISD/.gitignore @@ -20,6 +20,7 @@ Pseudo Selectors_full SingleRefMethod Utils +ZMQ cisd cisd_lapack ezfio_interface.irp.f diff --git a/plugins/CISD_selected/.gitignore b/plugins/CISD_selected/.gitignore index e9803984..6145158a 100644 --- a/plugins/CISD_selected/.gitignore +++ b/plugins/CISD_selected/.gitignore @@ -23,6 +23,7 @@ Pseudo Selectors_full SingleRefMethod Utils +ZMQ cisd_selection ezfio_interface.irp.f irpf90.make diff --git a/plugins/CISD_selected/README.rst b/plugins/CISD_selected/README.rst index dfc4c406..a3d2410d 100644 --- a/plugins/CISD_selected/README.rst +++ b/plugins/CISD_selected/README.rst @@ -196,6 +196,10 @@ 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/FCIdump/.gitignore b/plugins/FCIdump/.gitignore index 0a548a14..ec4d9d34 100644 --- a/plugins/FCIdump/.gitignore +++ b/plugins/FCIdump/.gitignore @@ -16,6 +16,7 @@ Makefile.depend Nuclei Pseudo Utils +ZMQ ezfio_interface.irp.f fcidump irpf90.make diff --git a/plugins/Full_CI/.gitignore b/plugins/Full_CI/.gitignore index a806bcbc..fe4ea27b 100644 --- a/plugins/Full_CI/.gitignore +++ b/plugins/Full_CI/.gitignore @@ -22,6 +22,7 @@ Properties Pseudo Selectors_full Utils +ZMQ ezfio_interface.irp.f full_ci full_ci_no_skip diff --git a/plugins/Hartree_Fock/.gitignore b/plugins/Hartree_Fock/.gitignore index c44ada99..9f1c0929 100644 --- a/plugins/Hartree_Fock/.gitignore +++ b/plugins/Hartree_Fock/.gitignore @@ -18,6 +18,7 @@ Nuclei Pseudo SCF Utils +ZMQ ezfio_interface.irp.f irpf90.make irpf90_entities diff --git a/plugins/Hartree_Fock/README.rst b/plugins/Hartree_Fock/README.rst index 26976226..aad4fd56 100644 --- a/plugins/Hartree_Fock/README.rst +++ b/plugins/Hartree_Fock/README.rst @@ -52,7 +52,7 @@ Documentation Diagonal Fock matrix in the MO basis -`diagonal_fock_matrix_mo_sum `_ +`diagonal_fock_matrix_mo_sum `_ diagonal element of the fock matrix calculated as the sum over all the interactions with all the electrons in the RHF determinant diagonal_Fock_matrix_mo_sum(i) = sum_{j=1, N_elec} 2 J_ij -K_ij @@ -114,7 +114,7 @@ Documentation .br -`fock_mo_to_ao `_ +`fock_mo_to_ao `_ Undocumented diff --git a/plugins/MP2/.gitignore b/plugins/MP2/.gitignore index 228b1c9d..82d50427 100644 --- a/plugins/MP2/.gitignore +++ b/plugins/MP2/.gitignore @@ -22,8 +22,10 @@ Pseudo Selectors_full SingleRefMethod Utils +ZMQ ezfio_interface.irp.f irpf90.make irpf90_entities mp2 +mp2_wf tags \ No newline at end of file diff --git a/plugins/MP2/README.rst b/plugins/MP2/README.rst index 062b48c9..98b3140e 100644 --- a/plugins/MP2/README.rst +++ b/plugins/MP2/README.rst @@ -83,6 +83,35 @@ h_apply_mp2_monoexc Assume N_int is already provided. +h_apply_mp2_selection + 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_mp2_selection_diexc + Undocumented + + +h_apply_mp2_selection_diexcorg + Generate all double excitations of key_in using the bit masks of holes and + particles. + Assume N_int is already provided. + + +h_apply_mp2_selection_diexcp + Undocumented + + +h_apply_mp2_selection_monoexc + Generate all single excitations of key_in using the bit masks of holes and + particles. + Assume N_int is already provided. + + `mp2 `_ Undocumented + +`mp2_wf `_ + Save the MP2 wave function + diff --git a/plugins/QmcChem/.gitignore b/plugins/QmcChem/.gitignore index 608403d4..5f364702 100644 --- a/plugins/QmcChem/.gitignore +++ b/plugins/QmcChem/.gitignore @@ -16,6 +16,7 @@ Makefile.depend Nuclei Pseudo Utils +ZMQ ezfio_interface.irp.f irpf90.make irpf90_entities diff --git a/src/AO_Basis/README.rst b/src/AO_Basis/README.rst index e0a487fe..0596085c 100644 --- a/src/AO_Basis/README.rst +++ b/src/AO_Basis/README.rst @@ -117,7 +117,7 @@ Documentation :math:`\int \chi_i(r) \chi_j(r) dr)` -`ao_overlap_abs `_ +`ao_overlap_abs `_ Overlap between absolute value of atomic basis functions: :math:`\int |\chi_i(r)| |\chi_j(r)| dr)` diff --git a/src/Bitmask/README.rst b/src/Bitmask/README.rst index 4a128f43..697ef620 100644 --- a/src/Bitmask/README.rst +++ b/src/Bitmask/README.rst @@ -80,7 +80,7 @@ Documentation Bitmask to include all possible single excitations from Hartree-Fock -`core_bitmask `_ +`core_bitmask `_ Reunion of the inactive, active and virtual bitmasks @@ -142,7 +142,7 @@ Documentation Hartree Fock bit mask -`i_bitmask_gen `_ +`i_bitmask_gen `_ Current bitmask for the generators @@ -150,7 +150,7 @@ Documentation Bitmasks for the inactive orbitals that are excited in post CAS method -`inact_virt_bitmask `_ +`inact_virt_bitmask `_ Reunion of the inactive and virtual bitmasks @@ -158,7 +158,7 @@ Documentation Undocumented -`list_inact `_ +`list_inact `_ Undocumented @@ -167,7 +167,7 @@ Documentation occupations "list(N_int*bit_kind_size,2) -`list_virt `_ +`list_virt `_ Undocumented @@ -219,11 +219,11 @@ Documentation Reference bit mask, used in Slater rules, chosen as Hartree-Fock bitmask -`reunion_of_bitmask `_ +`reunion_of_bitmask `_ Reunion of the inactive, active and virtual bitmasks -`unpaired_alpha_electrons `_ +`unpaired_alpha_electrons `_ Bitmask reprenting the unpaired alpha electrons in the HF_bitmask diff --git a/src/Determinants/README.rst b/src/Determinants/README.rst index 19eec306..bd5c91ab 100644 --- a/src/Determinants/README.rst +++ b/src/Determinants/README.rst @@ -316,7 +316,7 @@ 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 diff --git a/src/Ezfio_files/README.rst b/src/Ezfio_files/README.rst index c7183a64..90e717bc 100644 --- a/src/Ezfio_files/README.rst +++ b/src/Ezfio_files/README.rst @@ -203,6 +203,14 @@ output_bitmask Output file for Bitmask +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 @@ -219,6 +227,10 @@ output_ezfio_files Output file for Ezfio_files +output_fcidump + Output file for FCIdump + + output_full_ci Output file for Full_CI @@ -247,12 +259,8 @@ output_moguess Output file for MOGuess -output_mrcc_cassd - Output file for MRCC_CASSD - - -output_mrcc_utils - Output file for MRCC_Utils +output_mp2 + Output file for MP2 output_nuclei @@ -271,18 +279,14 @@ output_pseudo Output file for Pseudo -output_psiref_cas - Output file for Psiref_CAS - - -output_psiref_utils - Output file for Psiref_Utils - - output_selectors_full Output file for Selectors_full +output_singlerefmethod + Output file for SingleRefMethod + + output_utils Output file for Utils @@ -291,6 +295,10 @@ output_utils Initial CPU and wall times when printing in the output files +output_zmq + Output file for ZMQ + + `write_bool `_ Write an logical value in output diff --git a/src/Integrals_Bielec/.gitignore b/src/Integrals_Bielec/.gitignore index f4bdeaca..ad6b465d 100644 --- a/src/Integrals_Bielec/.gitignore +++ b/src/Integrals_Bielec/.gitignore @@ -13,6 +13,7 @@ Makefile.depend Nuclei Pseudo Utils +ZMQ ezfio_interface.irp.f irpf90.make irpf90_entities diff --git a/src/Integrals_Bielec/README.rst b/src/Integrals_Bielec/README.rst index f09d1a9c..a22d791d 100644 --- a/src/Integrals_Bielec/README.rst +++ b/src/Integrals_Bielec/README.rst @@ -31,6 +31,7 @@ Needed Modules * `Pseudo `_ * `Bitmask `_ +* `ZMQ `_ Documentation ============= @@ -47,7 +48,7 @@ Documentation i(r1) j(r1) 1/r12 k(r2) l(r2) -`ao_bielec_integral_schwartz `_ +`ao_bielec_integral_schwartz `_ Needed to compute Schwartz inequalities @@ -61,6 +62,14 @@ Documentation i(r1) j(r2) 1/r12 k(r1) l(r2) +`ao_bielec_integrals_in_map_collector `_ + Collects results from the AO integral calculation + + +`ao_bielec_integrals_in_map_slave `_ + Computes a buffer of integrals + + `ao_integrals_map `_ AO integrals @@ -89,7 +98,7 @@ Documentation Frees the memory of the AO map -`clear_mo_map `_ +`clear_mo_map `_ Frees the memory of the MO map @@ -97,6 +106,10 @@ Documentation Compute AO 1/r12 integrals for all i and fixed j,k,l +`compute_ao_integrals_jl `_ + Parallel client for AO integrals + + `disk_access_ao_integrals `_ Read/Write AO integrals from/to disk [ Write | Read | None ] @@ -109,15 +122,15 @@ Documentation Compute integrals on the fly -`dump_ao_integrals `_ +`dump_ao_integrals `_ Save to disk the $ao integrals -`dump_mo_integrals `_ +`dump_mo_integrals `_ Save to disk the $ao integrals -`eri `_ +`eri `_ ATOMIC PRIMTIVE bielectronic integral between the 4 primitives :: primitive_1 = x1**(a_x) y1**(a_y) z1**(a_z) exp(-alpha * r1**2) primitive_2 = x1**(b_x) y1**(b_y) z1**(b_z) exp(- beta * r1**2) @@ -139,7 +152,7 @@ Documentation t_w(i,2,k) = t(i) -`general_primitive_integral `_ +`general_primitive_integral `_ Computes the integral where p,q,r,s are Gaussian primitives @@ -161,11 +174,11 @@ Documentation Returns the number of elements in the AO map -`get_mo_bielec_integral `_ +`get_mo_bielec_integral `_ Returns one integral in the MO basis -`get_mo_bielec_integral_schwartz `_ +`get_mo_bielec_integral_schwartz `_ Returns one integral in the MO basis @@ -174,47 +187,47 @@ Documentation i for j,k,l fixed. -`get_mo_bielec_integrals_existing_ik `_ +`get_mo_bielec_integrals_ij `_ Returns multiple integrals in the MO basis, all - i(1)j(1) 1/r12 k(2)l(2) - i for j,k,l fixed. + i(1)j(2) 1/r12 k(1)l(2) + i, j for k,l fixed. -`get_mo_map_size `_ +`get_mo_map_size `_ Return the number of elements in the MO map -`give_polynom_mult_center_x `_ +`give_polynom_mult_center_x `_ subroutine that returns the explicit polynom in term of the "t" variable of the following polynomw : I_x1(a_x, d_x,p,q) * I_x1(a_y, d_y,p,q) * I_x1(a_z, d_z,p,q) -`i_x1_new `_ +`i_x1_new `_ recursive function involved in the bielectronic integral -`i_x1_pol_mult `_ +`i_x1_pol_mult `_ recursive function involved in the bielectronic integral -`i_x1_pol_mult_a1 `_ +`i_x1_pol_mult_a1 `_ recursive function involved in the bielectronic integral -`i_x1_pol_mult_a2 `_ +`i_x1_pol_mult_a2 `_ recursive function involved in the bielectronic integral -`i_x1_pol_mult_recurs `_ +`i_x1_pol_mult_recurs `_ recursive function involved in the bielectronic integral -`i_x2_new `_ +`i_x2_new `_ recursive function involved in the bielectronic integral -`i_x2_pol_mult `_ +`i_x2_pol_mult `_ recursive function involved in the bielectronic integral @@ -222,21 +235,21 @@ Documentation Create new entry into AO map -`insert_into_mo_integrals_map `_ +`insert_into_mo_integrals_map `_ Create new entry into MO map, or accumulate in an existing entry -`integrale_new `_ +`integrale_new `_ calculate the integral of the polynom :: I_x1(a_x+b_x, c_x+d_x,p,q) * I_x1(a_y+b_y, c_y+d_y,p,q) * I_x1(a_z+b_z, c_z+d_z,p,q) between ( 0 ; 1) -`load_ao_integrals `_ +`load_ao_integrals `_ Read from disk the $ao integrals -`load_mo_integrals `_ +`load_mo_integrals `_ Read from disk the $ao integrals @@ -244,43 +257,43 @@ Documentation Returns one integral in the MO basis -`mo_bielec_integral_jj `_ +`mo_bielec_integral_jj `_ mo_bielec_integral_jj(i,j) = J_ij mo_bielec_integral_jj_exchange(i,j) = K_ij mo_bielec_integral_jj_anti(i,j) = J_ij - K_ij -`mo_bielec_integral_jj_anti `_ +`mo_bielec_integral_jj_anti `_ mo_bielec_integral_jj(i,j) = J_ij mo_bielec_integral_jj_exchange(i,j) = K_ij mo_bielec_integral_jj_anti(i,j) = J_ij - K_ij -`mo_bielec_integral_jj_anti_from_ao `_ +`mo_bielec_integral_jj_anti_from_ao `_ mo_bielec_integral_jj_from_ao(i,j) = J_ij mo_bielec_integral_jj_exchange_from_ao(i,j) = J_ij mo_bielec_integral_jj_anti_from_ao(i,j) = J_ij - K_ij -`mo_bielec_integral_jj_exchange `_ +`mo_bielec_integral_jj_exchange `_ mo_bielec_integral_jj(i,j) = J_ij mo_bielec_integral_jj_exchange(i,j) = K_ij mo_bielec_integral_jj_anti(i,j) = J_ij - K_ij -`mo_bielec_integral_jj_exchange_from_ao `_ +`mo_bielec_integral_jj_exchange_from_ao `_ mo_bielec_integral_jj_from_ao(i,j) = J_ij mo_bielec_integral_jj_exchange_from_ao(i,j) = J_ij mo_bielec_integral_jj_anti_from_ao(i,j) = J_ij - K_ij -`mo_bielec_integral_jj_from_ao `_ +`mo_bielec_integral_jj_from_ao `_ mo_bielec_integral_jj_from_ao(i,j) = J_ij mo_bielec_integral_jj_exchange_from_ao(i,j) = J_ij mo_bielec_integral_jj_anti_from_ao(i,j) = J_ij - K_ij -`mo_bielec_integral_schwartz `_ +`mo_bielec_integral_schwartz `_ Needed to compute Schwartz inequalities @@ -304,7 +317,7 @@ Documentation Aligned n_pt_max_integrals -`n_pt_sup `_ +`n_pt_sup `_ Returns the upper boundary of the degree of the polynomial involved in the bielctronic integral : Ix(a_x,b_x,c_x,d_x) * Iy(a_y,b_y,c_y,d_y) * Iz(a_z,b_z,c_z,d_z) diff --git a/src/MOGuess/.gitignore b/src/MOGuess/.gitignore index a912636d..e9ba5cf5 100644 --- a/src/MOGuess/.gitignore +++ b/src/MOGuess/.gitignore @@ -15,6 +15,8 @@ Nuclei Pseudo Utils ezfio_interface.irp.f +guess_overlap irpf90.make irpf90_entities -tags \ No newline at end of file +tags +truncate_mos \ No newline at end of file diff --git a/src/MOGuess/README.rst b/src/MOGuess/README.rst index 86f352a9..06a21370 100644 --- a/src/MOGuess/README.rst +++ b/src/MOGuess/README.rst @@ -43,6 +43,10 @@ Documentation supposed to be the Identity +`guess_mimi `_ + Produce `H_core` MO orbital + + `h_core_guess `_ Produce `H_core` MO orbital output: mo_basis.mo_tot_num mo_basis.mo_label mo_basis.ao_md5 mo_basis.mo_coef mo_basis.mo_occ @@ -51,3 +55,7 @@ Documentation `hcore_guess `_ Produce `H_core` MO orbital + +`prog_truncate_mo `_ + Truncate MO set + diff --git a/src/MO_Basis/README.rst b/src/MO_Basis/README.rst index 87df08b1..afc6008b 100644 --- a/src/MO_Basis/README.rst +++ b/src/MO_Basis/README.rst @@ -76,11 +76,11 @@ Documentation by convention, the '-' MO is in the greater index (max(j,k)) -`mo_as_eigvectors_of_mo_matrix `_ +`mo_as_eigvectors_of_mo_matrix `_ Undocumented -`mo_as_eigvectors_of_mo_matrix_sort_by_observable `_ +`mo_as_eigvectors_of_mo_matrix_sort_by_observable `_ Undocumented @@ -116,7 +116,7 @@ Documentation Undocumented -`mo_sort_by_observable `_ +`mo_sort_by_observable `_ Undocumented @@ -143,3 +143,7 @@ Documentation `save_mos `_ Undocumented + +`save_mos_truncated `_ + Undocumented + diff --git a/src/Utils/README.rst b/src/Utils/README.rst index e3c36e71..ecd5db56 100644 --- a/src/Utils/README.rst +++ b/src/Utils/README.rst @@ -36,7 +36,7 @@ Documentation Compute 1st dimension such that it is aligned for vectorization. -`apply_rotation `_ +`apply_rotation `_ Apply the rotation found by find_rotation @@ -122,7 +122,7 @@ Documentation 1/n! -`find_rotation `_ +`find_rotation `_ Find A.C = B @@ -148,7 +148,7 @@ Documentation Undocumented -`get_pseudo_inverse `_ +`get_pseudo_inverse `_ Find C = A^-1 @@ -420,7 +420,7 @@ Documentation contains the new order of the elements. -`lapack_diag `_ +`lapack_diag `_ Diagonalize matrix H .br H is untouched between input and ouptut @@ -431,7 +431,7 @@ Documentation .br -`lapack_diag_s2 `_ +`lapack_diag_s2 `_ Diagonalize matrix H .br H is untouched between input and ouptut @@ -442,7 +442,7 @@ Documentation .br -`lapack_diagd `_ +`lapack_diagd `_ Diagonalize matrix H .br H is untouched between input and ouptut @@ -453,7 +453,7 @@ Documentation .br -`lapack_partial_diag `_ +`lapack_partial_diag `_ Diagonalize matrix H .br H is untouched between input and ouptut @@ -482,7 +482,7 @@ Documentation Number of current OpenMP threads -`ortho_lowdin `_ +`ortho_lowdin `_ Compute C_new=C_old.S^-1/2 canonical orthogonalization. .br overlap : overlap matrix @@ -597,7 +597,7 @@ Documentation to be in integer*8 format -`set_zero_extra_diag `_ +`set_zero_extra_diag `_ Undocumented @@ -615,6 +615,15 @@ Documentation Stop the progress bar +`svd `_ + Compute A = U.D.Vt + .br + LDx : leftmost dimension of x + .br + Dimsneion of A is m x n + .br + + `trap_signals `_ What to do when a signal is caught. Here, trap Ctrl-C and call the control_C subroutine. diff --git a/src/ZMQ/README.rst b/src/ZMQ/README.rst index 9a12751d..f189ce24 100644 --- a/src/ZMQ/README.rst +++ b/src/ZMQ/README.rst @@ -5,11 +5,38 @@ ZMQ Socket address : defined as an environment variable : QP_RUN_ADDRESS -Needed Modules -============== -.. Do not edit this section It was auto-generated -.. by the `update_README.py` script. Documentation ============= .. Do not edit this section It was auto-generated .. by the `update_README.py` script. + + +`qp_run_address `_ + Address of the qp_run socket + Example : tcp://130.120.229.139:12345 + + +`zmq_context `_ + Context for the ZeroMQ library + + +`zmq_port `_ + Undocumented + + +`zmq_port_start `_ + Address of the qp_run socket + Example : tcp://130.120.229.139:12345 + + +`zmq_socket_pull `_ + Socket which pulls the results (2) + + +`zmq_socket_push `_ + Socket on which to push the results (1) + + +`zmq_to_qp_run_socket `_ + Socket on which the qp_run process replies +