From 58ada7058fa473a71e36c969fbdace8d121a8553 Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Sat, 4 Jul 2015 00:11:06 +0200 Subject: [PATCH] Sort gitignore to avoid stupid conflicts --- config/ifort.cfg | 2 +- plugins/CAS_SD/.gitignore | 47 ++++++++++++------------ plugins/CAS_SD/README.rst | 24 ++++++------- plugins/Full_CI/.gitignore | 50 +++++++++++++------------- plugins/Hartree_Fock/.gitignore | 38 ++++++++++---------- plugins/MRCC/.gitignore | 46 ++++++++++++------------ plugins/MRCC/README.rst | 49 ++++++++----------------- plugins/MRCC/mrcc_utils.irp.f | 24 ------------- plugins/QmcChem/.gitignore | 36 +++++++++---------- scripts/compilation/qp_create_ninja.py | 21 +++++------ scripts/module/create_gitignore.sh | 17 +++++---- scripts/module/module_handler.py | 8 +++-- src/Determinants/.gitignore | 43 +++++++++++----------- src/Determinants/README.rst | 12 ++----- src/Ezfio_files/README.rst | 12 ------- src/Integrals_Monoelec/.gitignore | 30 ++++++++-------- src/MOGuess/.gitignore | 32 ++++++++--------- src/Nuclei/README.rst | 6 ++-- src/Pseudo/README.rst | 6 ++-- src/Utils/README.rst | 6 ++-- 20 files changed, 224 insertions(+), 285 deletions(-) diff --git a/config/ifort.cfg b/config/ifort.cfg index b2252a65..c1d7e968 100644 --- a/config/ifort.cfg +++ b/config/ifort.cfg @@ -18,7 +18,7 @@ IRPF90_FLAGS : --ninja --align=32 # 0 : Deactivate # [OPTION] -MODE : DEBUG ; [ OPT | PROFILE | DEBUG ] : Chooses the section below +MODE : OPT ; [ OPT | PROFILE | DEBUG ] : Chooses the section below CACHE : 1 ; Enable cache_compile.py OPENMP : 1 ; Append OpenMP flags diff --git a/plugins/CAS_SD/.gitignore b/plugins/CAS_SD/.gitignore index 46b0a7a2..b8827b3b 100644 --- a/plugins/CAS_SD/.gitignore +++ b/plugins/CAS_SD/.gitignore @@ -1,31 +1,30 @@ -# Automatically created by /home/scemama/quantum_package/scripts/module/module_handler.py -IRPF90_temp +# Automatically created by $QP_ROOT/scripts/module/module_handler.py +.ninja_deps +.ninja_log +AO_Basis +Bitmask +Determinants +Electrons +Ezfio_files +Generators_CAS +Hartree_Fock IRPF90_man -irpf90_entities -tags -irpf90.make +IRPF90_temp +Integrals_Bielec +Integrals_Monoelec +MOGuess +MO_Basis Makefile Makefile.depend -.ninja_log -.ninja_deps -ezfio_interface.irp.f -Ezfio_files -Perturbation -Determinants -Utils -Integrals_Monoelec -MO_Basis -Selectors_full -Integrals_Bielec -Pseudo -Bitmask -Generators_CAS -AO_Basis -Electrons -MOGuess Nuclei -Hartree_Fock +Perturbation Properties -cas_sd_selected_no_skip +Pseudo +Selectors_full +Utils cas_sd cas_sd_selected +ezfio_interface.irp.f +irpf90.make +irpf90_entities +tags \ No newline at end of file diff --git a/plugins/CAS_SD/README.rst b/plugins/CAS_SD/README.rst index 2fbb57fd..82bc3032 100644 --- a/plugins/CAS_SD/README.rst +++ b/plugins/CAS_SD/README.rst @@ -13,11 +13,11 @@ Documentation .. Do not edit this section. It was auto-generated from the .. by the `update_README.py` script. -`full_ci `_ +`full_ci `_ Undocumented -`h_apply_cas_sd `_ +`h_apply_cas_sd `_ 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. @@ -28,58 +28,58 @@ Documentation Assume N_int is already provided. -`h_apply_cas_sd_monoexc `_ +`h_apply_cas_sd_monoexc `_ Generate all single excitations of key_in using the bit masks of holes and particles. Assume N_int is already provided. -`h_apply_cas_sd_pt2 `_ +`h_apply_cas_sd_pt2 `_ 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_cas_sd_pt2_diexc `_ +`h_apply_cas_sd_pt2_diexc `_ Generate all double excitations of key_in using the bit masks of holes and particles. Assume N_int is already provided. -`h_apply_cas_sd_pt2_monoexc `_ +`h_apply_cas_sd_pt2_monoexc `_ Generate all single excitations of key_in using the bit masks of holes and particles. Assume N_int is already provided. -`h_apply_cas_sd_selected `_ +`h_apply_cas_sd_selected `_ 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_cas_sd_selected_diexc `_ +`h_apply_cas_sd_selected_diexc `_ Generate all double excitations of key_in using the bit masks of holes and particles. Assume N_int is already provided. -`h_apply_cas_sd_selected_monoexc `_ +`h_apply_cas_sd_selected_monoexc `_ Generate all single excitations of key_in using the bit masks of holes and particles. Assume N_int is already provided. -`h_apply_cas_sd_selected_no_skip `_ +`h_apply_cas_sd_selected_no_skip `_ 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_cas_sd_selected_no_skip_diexc `_ +`h_apply_cas_sd_selected_no_skip_diexc `_ Generate all double excitations of key_in using the bit masks of holes and particles. Assume N_int is already provided. -`h_apply_cas_sd_selected_no_skip_monoexc `_ +`h_apply_cas_sd_selected_no_skip_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/Full_CI/.gitignore b/plugins/Full_CI/.gitignore index 94b1ae94..a806bcbc 100644 --- a/plugins/Full_CI/.gitignore +++ b/plugins/Full_CI/.gitignore @@ -1,32 +1,32 @@ -# Automatically created by /home/scemama/quantum_package/scripts/module/module_handler.py -IRPF90_temp +# Automatically created by $QP_ROOT/scripts/module/module_handler.py +.ninja_deps +.ninja_log +AO_Basis +Bitmask +Determinants +Electrons +Ezfio_files +Generators_full +Hartree_Fock IRPF90_man -irpf90_entities -tags -irpf90.make +IRPF90_temp +Integrals_Bielec +Integrals_Monoelec +MOGuess +MO_Basis Makefile Makefile.depend -.ninja_log -.ninja_deps -ezfio_interface.irp.f -Ezfio_files -Perturbation -Determinants -Utils -Integrals_Monoelec -MO_Basis -Selectors_full -Integrals_Bielec -Pseudo -Generators_full -Bitmask -AO_Basis -Electrons -MOGuess Nuclei -Hartree_Fock +Perturbation Properties -var_pt2_ratio -target_pt2 +Pseudo +Selectors_full +Utils +ezfio_interface.irp.f full_ci full_ci_no_skip +irpf90.make +irpf90_entities +tags +target_pt2 +var_pt2_ratio \ No newline at end of file diff --git a/plugins/Hartree_Fock/.gitignore b/plugins/Hartree_Fock/.gitignore index 1e963d93..c44ada99 100644 --- a/plugins/Hartree_Fock/.gitignore +++ b/plugins/Hartree_Fock/.gitignore @@ -1,24 +1,24 @@ -# Automatically created by /home/scemama/quantum_package/scripts/module/module_handler.py -IRPF90_temp +# Automatically created by $QP_ROOT/scripts/module/module_handler.py +.ninja_deps +.ninja_log +AO_Basis +Bitmask +Electrons +Ezfio_files +Huckel_guess IRPF90_man -irpf90_entities -tags -irpf90.make +IRPF90_temp +Integrals_Bielec +Integrals_Monoelec +MOGuess +MO_Basis Makefile Makefile.depend -.ninja_log -.ninja_deps -ezfio_interface.irp.f -Ezfio_files -Integrals_Monoelec -MO_Basis -Integrals_Bielec -Pseudo -Bitmask -AO_Basis -Electrons -MOGuess Nuclei -Utils +Pseudo SCF -Huckel_guess +Utils +ezfio_interface.irp.f +irpf90.make +irpf90_entities +tags \ No newline at end of file diff --git a/plugins/MRCC/.gitignore b/plugins/MRCC/.gitignore index a7a23a8d..48b27784 100644 --- a/plugins/MRCC/.gitignore +++ b/plugins/MRCC/.gitignore @@ -1,29 +1,29 @@ -# Automatically created by /home/scemama/quantum_package/scripts/module/module_handler.py -IRPF90_temp +# Automatically created by $QP_ROOT/scripts/module/module_handler.py +.ninja_deps +.ninja_log +AO_Basis +Bitmask +Determinants +Electrons +Ezfio_files +Generators_full +Hartree_Fock IRPF90_man -irpf90_entities -tags -irpf90.make +IRPF90_temp +Integrals_Bielec +Integrals_Monoelec +MOGuess +MO_Basis Makefile Makefile.depend -.ninja_log -.ninja_deps -ezfio_interface.irp.f -Ezfio_files -Perturbation -Determinants -Utils -Integrals_Monoelec -MO_Basis -Selectors_full -Integrals_Bielec -Pseudo -Generators_full -Bitmask -AO_Basis -Electrons -MOGuess Nuclei -Hartree_Fock +Perturbation Properties +Pseudo +Selectors_full +Utils +ezfio_interface.irp.f +irpf90.make +irpf90_entities mrcc +tags \ No newline at end of file diff --git a/plugins/MRCC/README.rst b/plugins/MRCC/README.rst index 2ba913ee..b1a74ccc 100644 --- a/plugins/MRCC/README.rst +++ b/plugins/MRCC/README.rst @@ -20,23 +20,23 @@ Documentation .. Do not edit this section. It was auto-generated from the .. by the `update_README.py` script. -`ci_eigenvectors_dressed `_ +`ci_eigenvectors_dressed `_ Eigenvectors/values of the CI matrix -`ci_eigenvectors_s2_dressed `_ +`ci_eigenvectors_s2_dressed `_ Eigenvectors/values of the CI matrix -`ci_electronic_energy_dressed `_ +`ci_electronic_energy_dressed `_ Eigenvectors/values of the CI matrix -`ci_energy_dressed `_ +`ci_energy_dressed `_ N_states lowest eigenvalues of the dressed CI matrix -`davidson_diag_hjj_mrcc `_ +`davidson_diag_hjj_mrcc `_ Davidson diagonalization with specific diagonal elements of the H matrix .br H_jj : specific diagonal H matrix elements to diagonalize de Davidson @@ -76,66 +76,45 @@ Documentation Initial guess vectors are not necessarily orthonormal -`delta_ij `_ +`delta_ii `_ Dressing matrix in N_det basis -`delta_ij_non_cas `_ - Dressing matrix in SD basis +`delta_ij `_ + Dressing matrix in N_det basis -`diagonalize_ci_dressed `_ +`diagonalize_ci_dressed `_ Replace the coefficients of the CI states by the coefficients of the eigenstates of the CI matrix -`dressing_type `_ - [ Simple | MRCC ] - - `find_triples_and_quadruples `_ Undocumented -`h_apply_mrcc `_ +`h_apply_mrcc `_ 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_mrcc_diexc `_ +`h_apply_mrcc_diexc `_ Generate all double excitations of key_in using the bit masks of holes and particles. Assume N_int is already provided. -`h_apply_mrcc_monoexc `_ +`h_apply_mrcc_monoexc `_ Generate all single excitations of key_in using the bit masks of holes and particles. Assume N_int is already provided. -`h_apply_mrcc_simple `_ - 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_mrcc_simple_diexc `_ - Generate all double excitations of key_in using the bit masks of holes and - particles. - Assume N_int is already provided. - - -`h_apply_mrcc_simple_monoexc `_ - Generate all single excitations of key_in using the bit masks of holes and - particles. - Assume N_int is already provided. - - -`h_matrix_dressed `_ +`h_matrix_dressed `_ Dressed H with Delta_ij -`h_u_0_mrcc `_ +`h_u_0_mrcc `_ Computes v_0 = H|u_0> .br n : number of determinants diff --git a/plugins/MRCC/mrcc_utils.irp.f b/plugins/MRCC/mrcc_utils.irp.f index 5a47e5a4..6ae0926c 100644 --- a/plugins/MRCC/mrcc_utils.irp.f +++ b/plugins/MRCC/mrcc_utils.irp.f @@ -43,32 +43,8 @@ END_PROVIDER END_DOC integer :: i,j,m delta_ij = 0.d0 -<<<<<<< HEAD - if (dressing_type == "MRCC") then - call H_apply_mrcc(delta_ij,N_det) - else if (dressing_type == "Simple") then - do m=1,N_states - do j=1,N_det_non_cas - do i=1,N_det_non_cas - delta_ij(idx_non_cas(i),idx_non_cas(j),m) = delta_ij_non_cas(i,j,m) - enddo - enddo - enddo - endif - do i = 1, N_det - do j = 1, N_det - do m = 1, N_states - if(isnan(delta_ij(j,i,m)))then - delta_ij(j,i,m) = 0.d0 - endif - enddo - enddo - enddo - -======= delta_ii = 0.d0 call H_apply_mrcc(delta_ij,delta_ii,N_det_cas,N_det_non_cas) ->>>>>>> 12e81de1c7275076c25c223979f80c8facb506a3 END_PROVIDER BEGIN_PROVIDER [ double precision, h_matrix_dressed, (N_det,N_det,N_states) ] diff --git a/plugins/QmcChem/.gitignore b/plugins/QmcChem/.gitignore index 94d13083..f2a19776 100644 --- a/plugins/QmcChem/.gitignore +++ b/plugins/QmcChem/.gitignore @@ -1,23 +1,23 @@ -# Automatically created by /home/scemama/quantum_package/scripts/module/module_handler.py -IRPF90_temp -IRPF90_man -irpf90_entities -tags -irpf90.make -Makefile -Makefile.depend -.ninja_log +# Automatically created by $QP_ROOT/scripts/module/module_handler.py .ninja_deps -ezfio_interface.irp.f -Ezfio_files +.ninja_log +AO_Basis +Bitmask Determinants +Electrons +Ezfio_files +IRPF90_man +IRPF90_temp +Integrals_Bielec Integrals_Monoelec MO_Basis -Utils -Pseudo -Bitmask -AO_Basis -Electrons +Makefile +Makefile.depend Nuclei -Integrals_Bielec -save_for_qmcchem \ No newline at end of file +Pseudo +Utils +ezfio_interface.irp.f +irpf90.make +irpf90_entities +save_for_qmcchem +tags \ No newline at end of file diff --git a/scripts/compilation/qp_create_ninja.py b/scripts/compilation/qp_create_ninja.py index 67652890..f78e20e8 100755 --- a/scripts/compilation/qp_create_ninja.py +++ b/scripts/compilation/qp_create_ninja.py @@ -26,6 +26,16 @@ Error: """%f sys.exit(1) +# __ +# /__ | _ |_ _. | _. ._ o _. |_ | _ _ +# \_| | (_) |_) (_| | \/ (_| | | (_| |_) | (/_ _> +# + +from qp_path import QP_ROOT, QP_SRC, QP_EZFIO + +EZFIO_LIB = join(QP_ROOT, "lib", "libezfio.a") +ROOT_BUILD_NINJA = join(QP_ROOT, "config", "build.ninja") + header = r"""# # _______ _____ # __ __ \___ _______ _________ /____ ________ ___ @@ -45,17 +55,8 @@ header = r"""# # Generated automatically by {0} # # -""".format(__file__) +""".format(__file__).replace(QP_ROOT,"$QP_ROOT") -# __ -# /__ | _ |_ _. | _. ._ o _. |_ | _ _ -# \_| | (_) |_) (_| | \/ (_| | | (_| |_) | (/_ _> -# - -from qp_path import QP_ROOT, QP_SRC, QP_EZFIO - -EZFIO_LIB = join(QP_ROOT, "lib", "libezfio.a") -ROOT_BUILD_NINJA = join(QP_ROOT, "config", "build.ninja") # # |\ | _. ._ _ _ _| _|_ ._ | _ diff --git a/scripts/module/create_gitignore.sh b/scripts/module/create_gitignore.sh index dde75e70..cf86ee39 100755 --- a/scripts/module/create_gitignore.sh +++ b/scripts/module/create_gitignore.sh @@ -21,15 +21,15 @@ function do_gitingore() # Do not modify this file. Add your ignored files to the gitignore # (without the dot at the beginning) file. # -IRPF90_temp -IRPF90_man -irpf90.make -tags -Makefile.depend -irpf90_entities build.ninja -.ninja_log +irpf90_entities +irpf90.make +IRPF90_man +IRPF90_temp +Makefile.depend .ninja_deps +.ninja_log +tags EOF if [[ -f gitignore ]] @@ -59,3 +59,6 @@ else done fi +# Sort the .gitignore to reduce conflict in git merges +sort .gitignore |uniq > .gitignore.new +mv .gitignore.new .gitignore diff --git a/scripts/module/module_handler.py b/scripts/module/module_handler.py index 10151a1f..1477195e 100755 --- a/scripts/module/module_handler.py +++ b/scripts/module/module_handler.py @@ -24,6 +24,7 @@ import shutil try: from docopt import docopt from qp_path import QP_SRC + from qp_path import QP_ROOT except ImportError: print "source .quantum_package.rc" raise @@ -279,5 +280,8 @@ if __name__ == '__main__': path = os.path.join(module_abs, ".gitignore") with open(path, "w+") as f: - f.write("# Automatically created by {0} \n".format(__file__)) - f.write("\n".join(l_dir + l_file + l_symlink + l_exe)) + f.write("# Automatically created by {0} \n".format(__file__).replace(QP_ROOT,"$QP_ROOT")) + l_text = l_dir + l_file + l_symlink + l_exe + l_text.sort() + f.write("\n".join(l_text)) + diff --git a/src/Determinants/.gitignore b/src/Determinants/.gitignore index 68eedf85..516d3a70 100644 --- a/src/Determinants/.gitignore +++ b/src/Determinants/.gitignore @@ -1,31 +1,28 @@ -# Automatically created by /home/scemama/quantum_package/scripts/module/module_handler.py -IRPF90_temp -IRPF90_man -irpf90_entities -tags -irpf90.make -Makefile -Makefile.depend -.ninja_log +# Automatically created by $QP_ROOT/scripts/module/module_handler.py .ninja_deps -ezfio_interface.irp.f +.ninja_log +AO_Basis +Bitmask +Electrons Ezfio_files +IRPF90_man +IRPF90_temp +Integrals_Bielec Integrals_Monoelec MO_Basis -Utils -Pseudo -Bitmask -AO_Basis -Electrons +Makefile +Makefile.depend Nuclei -Integrals_Bielec +Pseudo +Utils +det_svd +ezfio_interface.irp.f +guess_doublet guess_singlet guess_triplet -truncate_wf -save_natorb -guess_doublet -det_svd -save_for_casino +irpf90.make +irpf90_entities program_initial_determinants -print_cas_energy -print_s2 +save_natorb +tags +truncate_wf \ No newline at end of file diff --git a/src/Determinants/README.rst b/src/Determinants/README.rst index 0506f957..966dd14b 100644 --- a/src/Determinants/README.rst +++ b/src/Determinants/README.rst @@ -213,7 +213,7 @@ Documentation Build connection proxy between determinants -`det_num `_ +`det_num `_ det_num @@ -609,14 +609,6 @@ Documentation Undocumented -`print_psi_cas `_ - Undocumented - - -`prog_save_casino `_ - Undocumented - - `psi_average_norm_contrib `_ Contribution of determinants to the state-averaged density @@ -819,7 +811,7 @@ 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 6b346395..e23bf778 100644 --- a/src/Ezfio_files/README.rst +++ b/src/Ezfio_files/README.rst @@ -42,18 +42,6 @@ Documentation Output file for CAS_SD -`output_cisd `_ - Output file for CISD - - -`output_cisd_sc2_selected `_ - Output file for CISD_SC2_selected - - -`output_cisd_selected `_ - Output file for CISD_selected - - `output_cpu_time_0 `_ Initial CPU and wall times when printing in the output files diff --git a/src/Integrals_Monoelec/.gitignore b/src/Integrals_Monoelec/.gitignore index e46bc8be..577068de 100644 --- a/src/Integrals_Monoelec/.gitignore +++ b/src/Integrals_Monoelec/.gitignore @@ -1,20 +1,20 @@ -# Automatically created by /home/scemama/quantum_package/scripts/module/module_handler.py -IRPF90_temp -IRPF90_man -irpf90_entities -tags -irpf90.make -Makefile -Makefile.depend -.ninja_log +# Automatically created by $QP_ROOT/scripts/module/module_handler.py .ninja_deps -ezfio_interface.irp.f -Ezfio_files -MO_Basis -Utils -Pseudo +.ninja_log AO_Basis Electrons +Ezfio_files +IRPF90_man +IRPF90_temp +MO_Basis +Makefile +Makefile.depend Nuclei -save_ortho_mos +Pseudo +Utils check_orthonormality +ezfio_interface.irp.f +irpf90.make +irpf90_entities +save_ortho_mos +tags \ No newline at end of file diff --git a/src/MOGuess/.gitignore b/src/MOGuess/.gitignore index 13a9265d..a912636d 100644 --- a/src/MOGuess/.gitignore +++ b/src/MOGuess/.gitignore @@ -1,20 +1,20 @@ -# Automatically created by /home/scemama/quantum_package/scripts/module/module_handler.py -IRPF90_temp -IRPF90_man -irpf90_entities -tags -irpf90.make -Makefile -Makefile.depend -.ninja_log +# Automatically created by $QP_ROOT/scripts/module/module_handler.py .ninja_deps -ezfio_interface.irp.f -Ezfio_files -Integrals_Monoelec -MO_Basis -Utils -Pseudo +.ninja_log AO_Basis Electrons -Nuclei +Ezfio_files H_CORE_guess +IRPF90_man +IRPF90_temp +Integrals_Monoelec +MO_Basis +Makefile +Makefile.depend +Nuclei +Pseudo +Utils +ezfio_interface.irp.f +irpf90.make +irpf90_entities +tags \ No newline at end of file diff --git a/src/Nuclei/README.rst b/src/Nuclei/README.rst index 63e6c6ae..9f0b15d9 100644 --- a/src/Nuclei/README.rst +++ b/src/Nuclei/README.rst @@ -27,7 +27,7 @@ Documentation Array of the name of element, sorted by nuclear charge (integer) -`nucl_charge `_ +`nucl_charge `_ Nuclear charges @@ -69,11 +69,11 @@ 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 5aa338ea..84a555da 100644 --- a/src/Pseudo/README.rst +++ b/src/Pseudo/README.rst @@ -26,7 +26,7 @@ Documentation test -`pseudo_dz_kl `_ +`pseudo_dz_kl `_ test @@ -42,7 +42,7 @@ Documentation test -`pseudo_kmax `_ +`pseudo_kmax `_ test @@ -50,7 +50,7 @@ Documentation test -`pseudo_n_k `_ +`pseudo_n_k `_ test diff --git a/src/Utils/README.rst b/src/Utils/README.rst index a5247fe5..104705a4 100644 --- a/src/Utils/README.rst +++ b/src/Utils/README.rst @@ -431,7 +431,7 @@ Documentation .br -`lapack_diag_s2 `_ +`lapack_diag_s2 `_ 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 @@ -597,7 +597,7 @@ Documentation to be in integer*8 format -`set_zero_extra_diag `_ +`set_zero_extra_diag `_ Undocumented