From 40b9ef4da969a4f00cd63e8af0a108180811e30a Mon Sep 17 00:00:00 2001 From: Eisuke Kawashima Date: Thu, 12 Mar 2020 22:05:25 +0900 Subject: [PATCH] Fix typo --- data/BASIS_MOLOPT | 2 +- src/admm_dm_methods.F | 18 +++++------ src/admm_dm_types.F | 2 +- src/admm_methods.F | 4 +-- src/admm_types.F | 2 +- src/almo_scf.F | 2 +- src/almo_scf_optimizer.F | 6 ++-- src/almo_scf_qs.F | 4 +-- src/aobasis/ai_contraction.F | 8 ++--- src/aobasis/ai_operator_ra2m.F | 2 +- src/aobasis/ai_overlap3.F | 2 +- src/aobasis/ai_verfc.F | 2 +- src/aobasis/ao_util.F | 2 +- src/aobasis/basis_set_types.F | 2 +- src/arnoldi/arnoldi_api.F | 4 +-- src/arnoldi/arnoldi_methods.F | 14 ++++----- src/arnoldi/arnoldi_types.F | 2 +- src/atom_fit.F | 4 +-- src/atom_grb.F | 4 +-- src/atomic_charges.F | 2 +- src/bse.F | 2 +- src/bsse.F | 2 +- src/colvar_methods.F | 2 +- src/colvar_utils.F | 4 +-- src/common/array_sort.fypp | 2 +- src/common/cp_files.F | 4 +-- src/common/cp_linked_list.fypp | 8 ++--- src/common/cp_log_handling.F | 4 +-- src/common/cp_result_types.F | 2 +- src/common/cp_units.F | 6 ++-- src/common/d3_poly.F | 12 ++++---- src/common/distribution_1d_types.F | 2 +- src/common/fparser.F | 4 +-- src/common/gamma.F | 2 +- src/common/hash_map.fypp | 2 +- src/common/mathlib.F | 4 +-- src/common/powell.F | 2 +- src/common/reference_manager.F | 2 +- src/common/splines.F | 2 +- src/common/util.F | 2 +- src/cp_control_types.F | 2 +- src/cp_control_utils.F | 4 +-- src/cp_dbcsr_operations.F | 2 +- src/cp_realspace_grid_init.F | 2 +- src/ct_types.F | 4 +-- src/dbcsrx/dbcsr_vector.F | 2 +- src/distribution_methods.F | 4 +-- src/dkh_main.F | 4 +-- src/dm_ls_scf_create.F | 6 ++-- src/dm_ls_scf_curvy.F | 10 +++---- src/dm_ls_scf_methods.F | 4 +-- src/dm_ls_scf_qs.F | 6 ++-- src/domain_submatrix_methods.F | 2 +- src/emd/rt_propagation_methods.F | 4 +-- src/emd/rt_propagation_output.F | 4 +-- src/emd/rt_propagation_utils.F | 2 +- src/energy_corrections.F | 2 +- src/et_coupling_proj.F | 8 ++--- src/ewald_environment_types.F | 2 +- src/ewald_pw_methods.F | 2 +- src/ewalds_multipole_sr.fypp | 2 +- src/f77_interface.F | 2 +- src/fermi_utils.F | 6 ++-- src/fm/cp_blacs_env.F | 2 +- src/fm/cp_fm_basic_linalg.F | 6 ++-- src/fm/cp_fm_diag_utils.F | 2 +- src/fm/cp_fm_struct.F | 6 ++-- src/fm/cp_fm_types.F | 8 ++--- src/force_env_methods.F | 2 +- src/force_fields_all.F | 2 +- src/global_types.F | 2 +- src/grid/gauss_colloc.F | 2 +- src/hfx_admm_utils.F | 4 +-- src/hfx_derivatives.F | 14 ++++----- src/hfx_energy_potential.F | 8 ++--- src/hfx_get_pmax_val.f90 | 8 ++--- src/hfx_load_balance_methods.F | 4 +-- src/hfx_pair_list_methods.F | 2 +- src/hfx_types.F | 2 +- src/hirshfeld_methods.F | 2 +- src/hirshfeld_types.F | 4 +-- src/input/cp_output_handling.F | 12 ++++---- src/input/cp_parser_inpp_methods.F | 8 ++--- src/input/cp_parser_methods.F | 2 +- src/input/input_val_types.F | 4 +-- src/input_constants.F | 2 +- src/input_cp2k_almo.F | 4 +-- src/input_cp2k_constraints.F | 2 +- src/input_cp2k_dft.F | 28 ++++++++--------- src/input_cp2k_free_energy.F | 2 +- src/input_cp2k_mm.F | 2 +- src/input_cp2k_mp2.F | 4 +-- src/input_cp2k_neb.F | 6 ++-- src/input_cp2k_poisson.F | 2 +- src/input_cp2k_properties_dft.F | 4 +-- src/input_cp2k_pwdft.F | 2 +- src/input_cp2k_qmmm.F | 8 ++--- src/input_cp2k_subsys.F | 2 +- src/input_cp2k_xc.F | 2 +- src/input_optimize_basis.F | 12 ++++---- src/iterate_matrix.F | 2 +- src/kpoint_methods.F | 4 +-- src/kpoint_transitional.F | 2 +- src/libint_2c_3c.F | 2 +- src/linesearch.F | 6 ++-- src/lri_environment_methods.F | 2 +- src/mao_wfn_analysis.F | 4 +-- src/matrix_exp.F | 4 +-- src/metadyn_tools/graph_methods.F | 2 +- src/metadynamics_utils.F | 2 +- src/minbas_methods.F | 2 +- src/mixed_cdft_methods.F | 8 ++--- src/mixed_cdft_types.F | 6 ++-- src/mixed_cdft_utils.F | 2 +- src/motion/bfgs_optimizer.F | 2 +- src/motion/cg_utils.F | 2 +- src/motion/cp_lbfgs_optimizer_gopt.F | 4 +-- src/motion/dimer_types.F | 2 +- src/motion/helium_interactions.F | 6 ++-- src/motion/helium_io.F | 8 ++--- src/motion/helium_methods.F | 12 ++++---- src/motion/helium_sampling.F | 2 +- src/motion/helium_worm.F | 22 +++++++------- src/motion/input_cp2k_restarts.F | 4 +-- src/motion/integrator.F | 2 +- src/motion/integrator_utils.F | 2 +- src/motion/mc/mc_control.F | 2 +- src/motion/mc/mc_coordinates.F | 16 +++++----- src/motion/mc/mc_ensembles.F | 2 +- src/motion/mc/mc_ge_moves.F | 8 ++--- src/motion/mc/mc_misc.F | 8 ++--- src/motion/mc/mc_moves.F | 6 ++-- src/motion/mc/mc_types.F | 2 +- src/motion/mc/tamc_run.F | 2 +- src/motion/md_energies.F | 4 +-- src/motion/md_vel_utils.F | 4 +-- src/motion/mdctrl_methods.F | 2 +- src/motion/neb_methods.F | 2 +- src/motion/neb_opt_utils.F | 2 +- src/motion/pint_io.F | 4 +-- src/motion/pint_methods.F | 14 ++++----- src/motion/pint_piglet.F | 2 +- src/motion/pint_qtb.F | 2 +- src/motion/pint_staging.F | 2 +- src/motion/pint_types.F | 4 +-- src/motion/rt_propagation.F | 2 +- src/motion/thermostat/extended_system_init.F | 2 +- src/motion/vibrational_analysis.F | 4 +-- src/mp2.F | 2 +- src/mp2_cphf.F | 6 ++-- src/mp2_direct_method.F | 2 +- src/mp2_laplace.F | 2 +- src/mp2_optimize_ri_basis.F | 2 +- src/mp2_ri_grad.F | 8 ++--- src/mp2_ri_grad_util.F | 2 +- src/mp2_ri_libint.F | 4 +-- src/mpiwrap/message_passing.F | 4 +-- src/mscfg_methods.F | 2 +- src/negf_control_types.F | 4 +-- src/negf_methods.F | 2 +- src/optimize_embedding_potential.F | 6 ++-- src/pao_io.F | 4 +-- src/pao_linpot_rotinv.F | 2 +- src/pao_methods.F | 8 ++--- src/pao_ml.F | 18 +++++------ src/pao_ml_descriptor.F | 12 ++++---- src/pao_param.F | 10 +++---- src/pao_param_linpot.F | 6 ++-- src/preconditioner.F | 2 +- src/preconditioner_makes.F | 2 +- src/preconditioner_solvers.F | 2 +- src/pw/cuda/pw_cuda_z.cu | 4 +-- src/pw/dct.F | 10 +++---- src/pw/dirichlet_bc_methods.F | 2 +- src/pw/fft/fftw3_lib.F | 2 +- src/pw/fpga/opencl_utils.c | 2 +- src/pw/ps_implicit_methods.F | 14 ++++----- src/pw/ps_wavelet_base.F | 8 ++--- src/pw/ps_wavelet_fft3d.F | 6 ++-- src/pw/ps_wavelet_kernel.F | 4 +-- src/pw/ps_wavelet_methods.F | 2 +- src/pw/pw_methods.F | 2 +- src/pw/pw_pool_types.F | 10 +++---- src/pw/pw_spline_utils.F | 26 ++++++++-------- src/pw/pw_types.F | 2 +- src/pw/realspace_grid_cube.F | 8 ++--- src/pw/realspace_grid_types.F | 12 ++++---- src/pw/rs_methods.F | 2 +- src/pw_env/pw_env_types.F | 4 +-- src/qmmm_create.F | 4 +-- src/qmmm_image_charge.F | 2 +- src/qmmm_pw_grid.F | 2 +- src/qs_cdft_types.F | 2 +- src/qs_charges_types.F | 2 +- src/qs_collocate_density.F | 6 ++-- src/qs_density_mixing_types.F | 2 +- src/qs_dftb_utils.F | 2 +- src/qs_diis.F | 4 +-- src/qs_dispersion_nonloc.F | 4 +-- src/qs_environment_methods.F | 2 +- src/qs_external_density.F | 2 +- src/qs_external_potential.F | 2 +- src/qs_fb_atomic_halo_types.F | 2 +- src/qs_fb_atomic_matrix_methods.F | 10 +++---- src/qs_fb_com_tasks_types.F | 6 ++-- src/qs_fb_distribution_methods.F | 4 +-- src/qs_fb_env_methods.F | 8 ++--- src/qs_fb_filter_matrix_methods.F | 10 +++---- src/qs_fb_hash_table_types.F | 2 +- src/qs_harmonics_atom.F | 2 +- src/qs_kpp1_env_methods.F | 4 +-- src/qs_ks_methods.F | 4 +-- src/qs_ks_utils.F | 2 +- src/qs_linres_atom_current.F | 2 +- src/qs_linres_current.F | 2 +- src/qs_linres_current_utils.F | 2 +- src/qs_linres_methods.F | 2 +- src/qs_linres_module.F | 2 +- src/qs_linres_op.F | 2 +- src/qs_loc_methods.F | 2 +- src/qs_loc_types.F | 2 +- src/qs_matrix_pools.F | 6 ++-- src/qs_mo_types.F | 2 +- src/qs_moments.F | 4 +-- src/qs_nl_hash_table_types.F | 2 +- src/qs_o3c_methods.F | 2 +- src/qs_p_env_types.F | 2 +- src/qs_resp.F | 6 ++-- src/qs_rho_types.F | 2 +- src/qs_scf_loop_utils.F | 4 +-- src/qs_scf_output.F | 2 +- src/qs_vxc.F | 4 +-- src/qs_wf_history_types.F | 2 +- src/rel_control_types.F | 2 +- src/rpa_communication.F | 4 +-- src/rpa_gw.F | 4 +-- src/rpa_gw_kpoints.F | 4 +-- src/rtp_admm_methods.F | 2 +- src/semi_empirical_int_ana.F | 30 +++++++++---------- src/semi_empirical_int_num.F | 20 ++++++------- src/semi_empirical_par_utils.F | 2 +- src/sirius_interface.F | 2 +- src/sockets.c | 2 +- src/start/cp2k.F | 2 +- src/start/input_cp2k_motion.F | 4 +-- src/swarm/glbopt_history.F | 6 ++-- src/swarm/glbopt_input.F | 6 ++-- src/swarm/glbopt_mincrawl.F | 2 +- src/swarm/glbopt_worker.F | 4 +-- src/swarm/swarm_worker.F | 2 +- src/task_list_methods.F | 4 +-- src/tmc/input_cp2k_tmc.F | 8 ++--- src/tmc/tmc_analysis.F | 6 ++-- src/tmc/tmc_cancelation.F | 4 +-- src/tmc/tmc_file_io.F | 10 +++---- src/tmc/tmc_master.F | 14 ++++----- src/tmc/tmc_messages.F | 4 +-- src/tmc/tmc_move_handle.F | 4 +-- src/tmc/tmc_moves.F | 4 +-- src/tmc/tmc_setup.F | 8 ++--- src/tmc/tmc_tree_acceptance.F | 6 ++-- src/tmc/tmc_tree_build.F | 6 ++-- src/tmc/tmc_tree_search.F | 10 +++---- src/tmc/tmc_tree_types.F | 4 +-- src/tmc/tmc_types.F | 2 +- src/tmc/tmc_worker.F | 2 +- src/topology_pdb.F | 2 +- src/transport.F | 2 +- src/wannier90.F | 4 +-- src/xas_control.F | 2 +- src/xas_restart.F | 2 +- src/xas_tdp_atom.F | 24 +++++++-------- src/xas_tdp_kernel.F | 6 ++-- src/xas_tdp_methods.F | 4 +-- src/xas_tdp_types.F | 10 +++---- src/xas_tdp_utils.F | 20 ++++++------- src/xc/xc.F | 6 ++-- src/xc/xc_b97.F | 6 ++-- src/xc/xc_derivative_types.F | 2 +- src/xc/xc_derivatives.F | 4 +-- src/xc/xc_hcth.F | 2 +- src/xc/xc_lyp.F | 4 +-- src/xc/xc_optx.F | 4 +-- src/xc/xc_pbe.F | 8 ++--- src/xc/xc_perdew_zunger.F | 4 +-- src/xc/xc_rho_set_types.F | 2 +- src/xc/xc_tpss.F | 4 +-- src/xc/xc_xbecke88.F | 4 +-- src/xc/xc_xbecke88_long_range.F | 2 +- src/xc/xc_xbecke88_lr_adiabatic.F | 2 +- src/xc/xc_xbecke_roussel.F | 12 ++++---- src/xc/xc_xbeef.F | 4 +-- src/xc/xc_xbr_pbe_lda_hole_t_c_lr.F | 8 ++--- src/xc/xc_xlda_hole_t_c_lr.F | 4 +-- src/xc/xc_xpbe_hole_t_c_lr.F | 4 +-- src/xc/xc_xwpbe.F | 20 ++++++------- tests/Fist/regtest-12/TEST_FILES | 2 +- tests/QMMM/QS/regtest-cdft/TEST_FILES | 2 +- .../Lysozyme_small_NVT.inp | 2 +- tests/QMMM/SE/regtest/h2_dbg_1.inp | 2 +- tests/QS/regtest-gpw-1/He_PBE.inp | 2 +- tests/QS/regtest-sym-2/c_22_BN.inp | 2 +- .../Ne-pbc-shortrange-metric.inp | 2 +- tests/QS/regtest-xastdp/Ne-pbc-shortrange.inp | 2 +- tests/TMC/regtest/TEST_FILES | 2 +- tools/autotune_grid/main.F | 2 +- tools/autotune_grid/util.F | 2 +- .../xyz_to_vab/template_parser.py | 4 +-- tools/build_utils/makedep.py | 2 +- tools/conventions/analyze_gfortran_ast.py | 4 +-- .../conventions/analyze_gfortran_warnings.py | 2 +- tools/cubecruncher/cubecruncher.f90 | 4 +-- tools/dashboard/generate_dashboard.py | 4 +-- tools/doxify/Doxyfile.template | 2 +- tools/doxify/fixcomments.pl | 6 ++-- tools/input_editing/emacs/cp2k-mode.el | 4 +-- tools/package_planner/plan_packages.py | 2 +- .../prettify_cp2k/normalizeFortranFile.py | 4 +-- tools/scriptmini/scriptmini.f90 | 2 +- tools/scriptmini/scriptmini_eval | 2 +- tools/toolchain/install_cp2k_toolchain.sh | 4 +-- tools/toolchain/scripts/install_hdf5.sh | 2 +- tools/toolchain/scripts/parse_if.py | 2 +- tools/toolchain/scripts/tool_kit.sh | 2 +- tools/trajana.f90 | 2 +- 325 files changed, 735 insertions(+), 737 deletions(-) diff --git a/data/BASIS_MOLOPT b/data/BASIS_MOLOPT index 4fd052c1b4..5040fde3ee 100644 --- a/data/BASIS_MOLOPT +++ b/data/BASIS_MOLOPT @@ -26,7 +26,7 @@ # In addition to the basis sets discussed in the paper above, we have generated with the same procedure # variants of these basis sets using less and thus less diffuse primitives (based on the atomic code being with 1mHt of the basis set limit) # These are the SZV-MOLOPT-SR-GTH and DZVP-MOLOPT-SR-GTH (Shorter Range) basis sets for most of the periodic table -# These basis sets reduce the cost for medium size condensed phase systems, while most properties are only slighly affected. +# These basis sets reduce the cost for medium size condensed phase systems, while most properties are only slightly affected. # Most affected is BSSE, which increases to 0.32, 0.16, 0.31, 0.24 from 0.23, 0.11, 0.41, 0.20 kcal/mol (DZVP-MOLOPT-SR-GTH vs. DZVP-MOLOPT-GTH), # while for a box with 64 molecules timings are 25 and 111 s respectively. # diff --git a/src/admm_dm_methods.F b/src/admm_dm_methods.F index 05f5cf957a..747f838ebb 100644 --- a/src/admm_dm_methods.F +++ b/src/admm_dm_methods.F @@ -44,7 +44,7 @@ MODULE admm_dm_methods CONTAINS ! ************************************************************************************************** -!> \brief Entry methods: Calculates auxilary density matrix from primary one. +!> \brief Entry methods: Calculates auxiliary density matrix from primary one. !> \param ks_env ... !> \author Ole Schuett ! ************************************************************************************************** @@ -81,7 +81,7 @@ CONTAINS END SUBROUTINE admm_dm_calc_rho_aux ! ************************************************************************************************** -!> \brief Entry methods: Merges auxilary Kohn-Sham matrix into primary one. +!> \brief Entry methods: Merges auxiliary Kohn-Sham matrix into primary one. !> \param ks_env ... !> \author Ole Schuett ! ************************************************************************************************** @@ -125,7 +125,7 @@ CONTAINS END SUBROUTINE admm_dm_merge_ks_matrix ! ************************************************************************************************** -!> \brief Calculates auxilary density matrix via basis projection. +!> \brief Calculates auxiliary density matrix via basis projection. !> \param ks_env ... !> \author Ole Schuett ! ************************************************************************************************** @@ -188,7 +188,7 @@ CONTAINS END SUBROUTINE map_dm_projection ! ************************************************************************************************** -!> \brief Calculates auxilary density matrix via blocking. +!> \brief Calculates auxiliary density matrix via blocking. !> \param ks_env ... !> \author Ole Schuett ! ************************************************************************************************** @@ -235,7 +235,7 @@ CONTAINS END SUBROUTINE map_dm_blocked ! ************************************************************************************************** -!> \brief Call calculate_rho_elec() for auxilary density +!> \brief Call calculate_rho_elec() for auxiliary density !> \param ks_env ... ! ************************************************************************************************** SUBROUTINE update_rho_aux(ks_env) @@ -281,7 +281,7 @@ CONTAINS END SUBROUTINE update_rho_aux ! ************************************************************************************************** -!> \brief Merges auxilary Kohn-Sham matrix via basis projection. +!> \brief Merges auxiliary Kohn-Sham matrix via basis projection. !> \param ks_env ... !> \param matrix_ks_merge Input: The KS matrix to be merged !> \author Ole Schuett @@ -318,7 +318,7 @@ CONTAINS END SUBROUTINE merge_dm_projection ! ************************************************************************************************** -!> \brief Merges auxilary Kohn-Sham matrix via blocking. +!> \brief Merges auxiliary Kohn-Sham matrix via blocking. !> \param ks_env ... !> \param matrix_ks_merge Input: The KS matrix to be merged !> \author Ole Schuett @@ -355,7 +355,7 @@ CONTAINS END SUBROUTINE merge_dm_blocked ! ************************************************************************************************** -!> \brief Apply McWeeny purification to auxilary density matrix +!> \brief Apply McWeeny purification to auxiliary density matrix !> \param ks_env ... !> \author Ole Schuett ! ************************************************************************************************** @@ -442,7 +442,7 @@ CONTAINS END SUBROUTINE purify_mcweeny ! ************************************************************************************************** -!> \brief Prepare auxilary KS-matrix for merge using reverse McWeeny +!> \brief Prepare auxiliary KS-matrix for merge using reverse McWeeny !> \param ks_env ... !> \param matrix_ks_merge Output: The KS matrix for the merge !> \author Ole Schuett diff --git a/src/admm_dm_types.F b/src/admm_dm_types.F index 10be734b28..6868b68f8a 100644 --- a/src/admm_dm_types.F +++ b/src/admm_dm_types.F @@ -4,7 +4,7 @@ !--------------------------------------------------------------------------------------------------! ! ************************************************************************************************** -!> \brief Types and set/get functions for auxiliary denisty matrix methods +!> \brief Types and set/get functions for auxiliary density matrix methods !> \par History !> 11.2014 created [Ole Schuett] !> \author Ole Schuett diff --git a/src/admm_methods.F b/src/admm_methods.F index ce02da1ae7..0275f86ae5 100644 --- a/src/admm_methods.F +++ b/src/admm_methods.F @@ -422,7 +422,7 @@ CONTAINS CALL create_oce_set(admm_gapw_env%oce) CALL allocate_oce_set(admm_gapw_env%oce, nkind) - !always compute the derivitive, cheap anyways + !always compute the derivative, cheap anyways CALL build_oce_matrices(admm_gapw_env%oce%intac, calculate_forces=.TRUE., nder=1, & qs_kind_set=admm_kind_set, particle_set=particle_set, & sap_oce=sap_oce, eps_fit=dft_control%qs_control%gapw_control%eps_fit) @@ -1779,7 +1779,7 @@ CONTAINS END SUBROUTINE calc_spin_dep_aux_exch_ener ! ************************************************************************************************** -!> \brief Scale density matrix by gsi(ispin), is neede for force scaling in ADMMP +!> \brief Scale density matrix by gsi(ispin), is needed for force scaling in ADMMP !> \param qs_env ... !> \param rho_ao_orb ... !> \param scale_back ... diff --git a/src/admm_types.F b/src/admm_types.F index 832bb45e11..644eaf31d5 100644 --- a/src/admm_types.F +++ b/src/admm_types.F @@ -4,7 +4,7 @@ !--------------------------------------------------------------------------------------------------! ! ************************************************************************************************** -!> \brief Types and set/get functions for auxiliary denisty matrix methods +!> \brief Types and set/get functions for auxiliary density matrix methods !> \par History !> 05.2008 created [Manuel Guidon] !> 12.2019 Made GAPW compatiblae [Augustin Bussy] diff --git a/src/almo_scf.F b/src/almo_scf.F index a1d6906efa..f32946fad9 100644 --- a/src/almo_scf.F +++ b/src/almo_scf.F @@ -1152,7 +1152,7 @@ CONTAINS WRITE (unit_nr, '(T2,A)') REPEAT("-", 79) - ! print fragment neigbors + ! print fragment neighbors WRITE (unit_nr, '(T2,A78)') & "Neighbor lists (including self)" WRITE (unit_nr, '(T2,A)') REPEAT("-", 79) diff --git a/src/almo_scf_optimizer.F b/src/almo_scf_optimizer.F index 008f20ae41..467a13b873 100644 --- a/src/almo_scf_optimizer.F +++ b/src/almo_scf_optimizer.F @@ -850,7 +850,7 @@ CONTAINS !> \param quench_t ... !> \param matrix_t_in ... !> \param matrix_t_out ... -!> \param assume_t0_q0x - since it is extrememly difficult to converge the iterative +!> \param assume_t0_q0x - since it is extremely difficult to converge the iterative !> procedure using T as an optimized variable, assume !> T = T_0 + (1-R_0)*X and optimize X !> T_0 is assumed to be the zero-delocalization reference @@ -955,7 +955,7 @@ CONTAINS optimize_theta = almo_scf_env%logical05 eps_skip_gradients = almo_scf_env%real01 - ! penalty amplitude adjusts the strenght of volume conservation + ! penalty amplitude adjusts the strength of volume conservation energy_coeff = 1.0_dp !optimizer%opt_penalty%energy_coeff localiz_coeff = 0.0_dp !optimizer%opt_penalty%occ_loc_coeff penalty_amplitude = 0.0_dp !optimizer%opt_penalty%occ_vol_coeff @@ -9148,7 +9148,7 @@ CONTAINS WRITE (unit_nr, '(T2,A)') REPEAT("-", 79) ENDIF - ! penalty amplitude adjusts the strenght of volume conservation + ! penalty amplitude adjusts the strength of volume conservation penalty_occ_vol = .FALSE. !(almo_scf_env%penalty%occ_vol_method .NE. almo_occ_vol_penalty_none .AND. & ! my_special_case .EQ. xalmo_case_fully_deloc) diff --git a/src/almo_scf_qs.F b/src/almo_scf_qs.F index 9d62e2d1e9..40a6157f0c 100644 --- a/src/almo_scf_qs.F +++ b/src/almo_scf_qs.F @@ -148,7 +148,7 @@ CONTAINS ! RZK-warning The structure of the matrices can be optimized: ! 1. Diagonal matrices must be distributed evenly over the processes. - ! This can be achived by distributing cpus: 012012-rows and 001122-cols + ! This can be achieved by distributing cpus: 012012-rows and 001122-cols ! block_diagonal_flag is introduced but not used ! 2. Multiplication of diagonally dominant matrices will be faster ! if the diagonal blocks are local to the same processes. @@ -1449,7 +1449,7 @@ CONTAINS ! check boundaries IF (domain_grid(grid1, 0) .GT. max_neig) THEN ! this neighbor will overstep the boundaries - ! stop the trial and increase the max number of neigbors + ! stop the trial and increase the max number of neighbors DEALLOCATE (domain_grid) max_neig = max_neig*2 CYCLE max_neig_loop diff --git a/src/aobasis/ai_contraction.F b/src/aobasis/ai_contraction.F index fe302f7342..b21939b213 100644 --- a/src/aobasis/ai_contraction.F +++ b/src/aobasis/ai_contraction.F @@ -47,7 +47,7 @@ MODULE ai_contraction CONTAINS ! ************************************************************************************************** -!> \brief Applying the contraction coefficents to a set of two-center primitive +!> \brief Applying the contraction coefficients to a set of two-center primitive !> integrals !> QAB <- CA(T) * SAB * CB !> QAB is optionally scaled with "fscale" @@ -181,7 +181,7 @@ CONTAINS END SUBROUTINE contraction_ab ! ************************************************************************************************** -!> \brief Applying the contraction coefficents to a tripple set integrals +!> \brief Applying the contraction coefficients to a tripple set integrals !> QABC <- CA(T) * SABC * CB * CC !> If only one or two of the transformation matrices are given, only a !> part transformation is done @@ -263,7 +263,7 @@ CONTAINS IF (PRESENT(ca) .AND. PRESENT(cb) .AND. PRESENT(cc)) THEN ! Full transform ALLOCATE (work1(nal, nbl, ncl)) - ! make sure that we have contigous memory, needed for transpose algorithm + ! make sure that we have contiguous memory, needed for transpose algorithm work1(1:nal, 1:nbl, 1:ncl) = sabc(1:nal, 1:nbl, 1:ncl) ! ALLOCATE (work2(nbl, ncl, mal)) @@ -302,7 +302,7 @@ CONTAINS END SUBROUTINE contraction_abc ! ************************************************************************************************** -!> \brief Applying the de-contraction coefficents to a matrix +!> \brief Applying the de-contraction coefficients to a matrix !> QAB <- CA * SAB * CB(T) !> Variable "trans" requests the input matrix to be SAB(T) !> Active dimensions are: QAB(na,nb), SAB(ma,mb) diff --git a/src/aobasis/ai_operator_ra2m.F b/src/aobasis/ai_operator_ra2m.F index decfc1b74a..30c19b3015 100644 --- a/src/aobasis/ai_operator_ra2m.F +++ b/src/aobasis/ai_operator_ra2m.F @@ -5,7 +5,7 @@ ! ************************************************************************************************** !> \brief Calculation of integrals over Cartesian Gaussian-type functions for [a|(r-Ra)^(2m)|b] -!> Ra is the postion of center a +!> Ra is the position of center a !> \par Literature !> S. Obara and A. Saika, J. Chem. Phys. 84, 3963 (1986) !> \par History diff --git a/src/aobasis/ai_overlap3.F b/src/aobasis/ai_overlap3.F index 4fa877087c..ba9c12c9b8 100644 --- a/src/aobasis/ai_overlap3.F +++ b/src/aobasis/ai_overlap3.F @@ -1085,7 +1085,7 @@ CONTAINS fexpa = 2.0_dp*zeta fexpc = 2.0_dp*zetc -! derviative with respec to x,y,z +! derivative with respec to x,y,z devx = 1 devy = 2 diff --git a/src/aobasis/ai_verfc.F b/src/aobasis/ai_verfc.F index cb8af4c845..d953f1eda8 100644 --- a/src/aobasis/ai_verfc.F +++ b/src/aobasis/ai_verfc.F @@ -71,7 +71,7 @@ !> _ vnucp : potential of the nuclei !> - vnuc : potential of the electrons !> _ pVpa, pVpb : pVpl=coset(lx,ly,lz) -!> - na_pgf,nb_pgf : indice for primitive gaussian functions +!> - na_pgf,nb_pgf : indices for primitive gaussian functions !> \par History !> 10.2008 added pVp matrix elements (jens) !> \author Matthias Krack (04.10.2000) diff --git a/src/aobasis/ao_util.F b/src/aobasis/ao_util.F index 7153e113e4..77647c5e96 100644 --- a/src/aobasis/ao_util.F +++ b/src/aobasis/ao_util.F @@ -4,7 +4,7 @@ !--------------------------------------------------------------------------------------------------! ! ************************************************************************************************** -!> \brief All kind of helpfull little routines +!> \brief All kind of helpful little routines !> \par History !> none !> \author CJM & JGH diff --git a/src/aobasis/basis_set_types.F b/src/aobasis/basis_set_types.F index c0666471ea..85431bbcef 100644 --- a/src/aobasis/basis_set_types.F +++ b/src/aobasis/basis_set_types.F @@ -2370,7 +2370,7 @@ CONTAINS CASE DEFAULT CALL cp_abort(__LOCATION__, & "The requested basis set <"//TRIM(bsname)// & - "> for element <"//TRIM(symbol)//"> has an ivalid component: ") + "> for element <"//TRIM(symbol)//"> has an invalid component: ") END SELECT END DO diff --git a/src/arnoldi/arnoldi_api.F b/src/arnoldi/arnoldi_api.F index 8ddedc98d2..42e2694776 100644 --- a/src/arnoldi/arnoldi_api.F +++ b/src/arnoldi/arnoldi_api.F @@ -117,7 +117,7 @@ CONTAINS CALL create_replicated_col_vec_from_matrix(vectors%rep_col_vec, matrix(1)%matrix, 1) CALL create_replicated_row_vec_from_matrix(vectors%rep_row_vec, matrix(1)%matrix, 1) -! Tells whether we have local data available on the processor (usually all in pcol 0 but even ther can be some without data) +! Tells whether we have local data available on the processor (usually all in pcol 0 but even there can be some without data) control => get_control(arnoldi_data) CALL dbcsr_get_info(matrix=vectors%input_vec, nfullrows_local=nrow_local, nfullcols_local=ncol_local) control%local_comp = ncol_local > 0 .AND. nrow_local > 0 @@ -202,7 +202,7 @@ CONTAINS CALL create_replicated_col_vec_from_matrix(vectors%rep_col_vec, matrix(1)%matrix, 1) CALL create_replicated_row_vec_from_matrix(vectors%rep_row_vec, matrix(1)%matrix, 1) -! Tells whether we have local data available on the processor (usually all in pcol 0 but even ther can be some without data) +! Tells whether we have local data available on the processor (usually all in pcol 0 but even there can be some without data) control => get_control(arnoldi_data) CALL dbcsr_get_info(matrix=vectors%input_vec, nfullrows_local=nrow_local, nfullcols_local=ncol_local) control%local_comp = ncol_local > 0 .AND. nrow_local > 0 diff --git a/src/arnoldi/arnoldi_methods.F b/src/arnoldi/arnoldi_methods.F index 1b4bf9d5d0..a52f1d9da1 100644 --- a/src/arnoldi/arnoldi_methods.F +++ b/src/arnoldi/arnoldi_methods.F @@ -178,7 +178,7 @@ CONTAINS ! ************************************************************************************************** !> \brief here the iterations are performed and the krylov space for the generalized -!> eigenvalue probelm is created +!> eigenvalue problem is created !> \param matrix see above !> \param vectors see above !> \param arnoldi_data see above @@ -308,7 +308,7 @@ CONTAINS #:for nametype1, type_prec, type_nametype1, nametype_zero, nametype_one, nametype_negone, czero, cone, ctype, rnorm_to_norm, val_to_type in inst_params_2 ! ************************************************************************************************** !> \brief Call the correct eigensolver, in the arnoldi method only the right -!> eigenvectors are used. Lefts are created here but dumped immediatly +!> eigenvectors are used. Lefts are created here but dumped immediately !> \param arnoldi_data ... ! ************************************************************************************************** SUBROUTINE compute_evals_${nametype1}$ (arnoldi_data) @@ -437,7 +437,7 @@ CONTAINS ! ************************************************************************************************** !> \brief Alogorithm for the implicit restarts in the arnoldi method -!> this is an early implementaion which scales subspace size^4 +!> this is an early implementation which scales subspace size^4 !> by replacing the lapack calls with direct math the !> QR and gemms can be made linear and a N^2 sacling will be acchieved !> however this already sets the framework but should be used with care @@ -641,7 +641,7 @@ CONTAINS END SUBROUTINE transfer_dbcsr_to_local_array_${nametype1}$ ! ************************************************************************************************** -!> \brief The inverse routine transfering data back from an array to a dbcsr +!> \brief The inverse routine transferring data back from an array to a dbcsr !> \param vec ... !> \param array ... !> \param n ... @@ -853,7 +853,7 @@ CONTAINS END SUBROUTINE gev_arnoldi_init_${nametype1}$ ! ************************************************************************************************** -!> \brief builds the basis rothogonal wrt. teh metric. +!> \brief builds the basis rothogonal wrt. the metric. !> The structure looks similar to normal arnoldi but norms, vectors and !> matrix_vector products are very differently defined. Therefore it is !> cleaner to put it in a separate subroutine to avoid confusion @@ -937,7 +937,7 @@ CONTAINS END DO ! getting a bit more complicated here as the final matrix is again a product which has to be computed with the -! ditributed vectors, therefore a sum along the first proc_col is necessary. As we want that matrix everywhere, +! distributed vectors, therefore a sum along the first proc_col is necessary. As we want that matrix everywhere, ! we set it to zero before and compute the distributed product only on the first col and then sum over the full grid ar_data%Hessenberg = ${nametype_zero}$ IF (control%local_comp) THEN @@ -1000,7 +1000,7 @@ CONTAINS ! ar_data%x_vec(:)=MATMUL(ar_data%local_history(:,1:control%current_step),& ! ar_data%revec(1:control%current_step,control%selected_ind(1))) -! update the C-matrix (A-rho*B), if teh maximum value is requested we have to use -A-rho*B +! update the C-matrix (A-rho*B), if the maximum value is requested we have to use -A-rho*B CALL dbcsr_copy(matrix_arnoldi(1)%matrix, matrix(1)%matrix) CALL dbcsr_add(matrix_arnoldi(1)%matrix, matrix(2)%matrix, ${nametype_one}$, -ar_data%rho_scale) diff --git a/src/arnoldi/arnoldi_types.F b/src/arnoldi/arnoldi_types.F index 8a4e4f359c..c0e668074f 100644 --- a/src/arnoldi/arnoldi_types.F +++ b/src/arnoldi/arnoldi_types.F @@ -34,7 +34,7 @@ MODULE arnoldi_types LOGICAL :: generalized_ev LOGICAL :: iram LOGICAL :: has_initial_vector - INTEGER, DIMENSION(:), POINTER :: selected_ind ! list of indicies matching the selection criterion + INTEGER, DIMENSION(:), POINTER :: selected_ind ! list of indices matching the selection criterion END TYPE arnoldi_control_type TYPE arnoldi_data_d_type diff --git a/src/atom_fit.F b/src/atom_fit.F index 8552d841f6..72a4f6e6ef 100644 --- a/src/atom_fit.F +++ b/src/atom_fit.F @@ -371,7 +371,7 @@ CONTAINS CALL powell_optimize(ostate%nvar, x, ostate) IF (ostate%nf == 2 .AND. iunit > 0) THEN - WRITE (iunit, '(" POWELL| Inital value of function",T61,F20.10)') ostate%f + WRITE (iunit, '(" POWELL| Initial value of function",T61,F20.10)') ostate%f END IF IF (MOD(ostate%nf, n10) == 0 .AND. iunit > 0) THEN WRITE (iunit, '(" POWELL| Reached",i4,"% of maximal function calls",T61,F20.10)') & @@ -936,7 +936,7 @@ CONTAINS CALL powell_optimize(ostate%nvar, x, ostate) IF (ostate%nf == 2 .AND. iunit > 0) THEN - WRITE (iunit, '(" POWELL| Inital value of function",T61,F20.10)') ostate%f + WRITE (iunit, '(" POWELL| Initial value of function",T61,F20.10)') ostate%f END IF IF (MOD(ostate%nf, n10) == 0 .AND. iunit > 0 .AND. ostate%nf > 2) THEN WRITE (iunit, '(" POWELL| Reached",i4,"% of maximal function calls",T61,F20.10)') & diff --git a/src/atom_grb.F b/src/atom_grb.F index fe5e141d43..f9fa6a6fe2 100644 --- a/src/atom_grb.F +++ b/src/atom_grb.F @@ -1022,7 +1022,7 @@ CONTAINS CALL powell_optimize(ostate%nvar, x, ostate) IF (ostate%nf == 2 .AND. iunit > 0) THEN - WRITE (iunit, '(" POWELL| Inital value of function",T61,F20.10)') ostate%f + WRITE (iunit, '(" POWELL| Initial value of function",T61,F20.10)') ostate%f END IF IF (MOD(ostate%nf, n10) == 0 .AND. iunit > 0) THEN WRITE (iunit, '(" POWELL| Reached",i4,"% of maximal function calls",T61,F20.10)') & @@ -1165,7 +1165,7 @@ CONTAINS CALL powell_optimize(ostate%nvar, x, ostate) IF (ostate%nf == 2 .AND. iunit > 0) THEN - WRITE (iunit, '(" POWELL| Inital value of function",T61,F20.10)') ostate%f + WRITE (iunit, '(" POWELL| Initial value of function",T61,F20.10)') ostate%f END IF IF (MOD(ostate%nf, n10) == 0 .AND. iunit > 0) THEN WRITE (iunit, '(" POWELL| Reached",i4,"% of maximal function calls",T61,F20.10)') & diff --git a/src/atomic_charges.F b/src/atomic_charges.F index ac8cea33fb..19f9d5777e 100644 --- a/src/atomic_charges.F +++ b/src/atomic_charges.F @@ -35,7 +35,7 @@ CONTAINS !> \param title ... !> \param electronic_charges (natom,nspin), the number of electrons of (so positive) per spin !> if (nspin==1) it is the sum of alpha and beta electrons -!> \param atomic_charges truely the atomic charge (taking Z into account, atoms negative, no spin) +!> \param atomic_charges truly the atomic charge (taking Z into account, atoms negative, no spin) !> \par History !> 03.2006 created [Joost VandeVondele] !> \note diff --git a/src/bse.F b/src/bse.F index 4fc8f077d7..b1d4f8cef7 100644 --- a/src/bse.F +++ b/src/bse.F @@ -4,7 +4,7 @@ !--------------------------------------------------------------------------------------------------! ! ************************************************************************************************** -!> \brief Rountines for GW + Bethe-Salpeter for computing electronic excitations +!> \brief Routines for GW + Bethe-Salpeter for computing electronic excitations !> \par History !> 04.2017 created [Jan Wilhelm] ! ************************************************************************************************** diff --git a/src/bsse.F b/src/bsse.F index 9d48492d76..0cf9398060 100644 --- a/src/bsse.F +++ b/src/bsse.F @@ -222,7 +222,7 @@ CONTAINS !> \param energy ... !> \par History !> 07.2005 created [tlaino] -!> 2014/09/17 made atom list to be read from repeated occurance of LIST [LTong] +!> 2014/09/17 made atom list to be read from repeated occurrence of LIST [LTong] !> \author Teodoro Laino ! ************************************************************************************************** SUBROUTINE eval_bsse_energy_low(force_env, conf, conf_loc, n_frags, & diff --git a/src/colvar_methods.F b/src/colvar_methods.F index ac990e2149..71500a75fd 100644 --- a/src/colvar_methods.F +++ b/src/colvar_methods.F @@ -597,7 +597,7 @@ CONTAINS WRITE (iw, '( A )') ' '// & '**********************************************************************' WRITE (iw, '( A,I8)') ' COLVARS| COLVAR INPUT INDEX: ', icol - WRITE (iw, '( A,T49,4I8)') ' COLVARS| COMBINATION OF THE FOLOWING COLVARS:' + WRITE (iw, '( A,T49,4I8)') ' COLVARS| COMBINATION OF THE FOLLOWING COLVARS:' END IF CALL cp_print_key_finished_output(iw, logger, colvar_section, & "PRINT%PROGRAM_RUN_INFO") diff --git a/src/colvar_utils.F b/src/colvar_utils.F index 2cd9731912..632d93373c 100644 --- a/src/colvar_utils.F +++ b/src/colvar_utils.F @@ -535,7 +535,7 @@ CONTAINS IF (PRESENT(forces)) THEN ALLOCATE (wrk(nsize_int)) ALLOCATE (Amatrix(nsize_int, nsize_xyz)) - ! Compute the transformation matrices and the invese mass diagonal Matrix + ! Compute the transformation matrices and the inverse mass diagonal Matrix CALL eval_colvar(force_env, coords, cvalues, Bmatrix, MassI, Amatrix) wrk = MATMUL(Amatrix, forces) forces = 0.0_dp @@ -543,7 +543,7 @@ CONTAINS DEALLOCATE (Amatrix) DEALLOCATE (wrk) ELSE - ! Compute the transformation matrices and the invese mass diagonal Matrix + ! Compute the transformation matrices and the inverse mass diagonal Matrix CALL eval_colvar(force_env, coords, cvalues, Bmatrix, MassI) END IF ! Compute the Metric Tensor diff --git a/src/common/array_sort.fypp b/src/common/array_sort.fypp index 4f0b450957..b24ff50adc 100644 --- a/src/common/array_sort.fypp +++ b/src/common/array_sort.fypp @@ -84,7 +84,7 @@ RECURSIVE SUBROUTINE ${prefix}$_sort_low(arr, indices, tmp_arr, tmp_idx) RETURN ENDIF - ! split list in half and recusively sort both sublists + ! split list in half and recursively sort both sublists m = (size(arr)+1)/2 ! index where we're going to divide the list in two CALL ${prefix}$_sort_low(arr(1:m), indices(1:m), tmp_arr, tmp_idx) CALL ${prefix}$_sort_low(arr(m+1:), indices(m+1:), tmp_arr, tmp_idx) diff --git a/src/common/cp_files.F b/src/common/cp_files.F index da08572754..17ce6a119f 100644 --- a/src/common/cp_files.F +++ b/src/common/cp_files.F @@ -88,7 +88,7 @@ CONTAINS END IF END DO - ! Seach for an unused entry + ! Search for an unused entry islot = -1 DO ic = 1, nc IF (preconnected(ic)%unit_number == -1) THEN @@ -211,7 +211,7 @@ CONTAINS nc = SIZE(preconnected) - ! Seach for preconnection entry and delete it when found + ! Search for preconnection entry and delete it when found DO ic = 1, nc IF (TRIM(preconnected(ic)%file_name) == TRIM(file_name)) THEN IF (preconnected(ic)%unit_number == unit_number) THEN diff --git a/src/common/cp_linked_list.fypp b/src/common/cp_linked_list.fypp index 0fbf551c4c..174f7b41ff 100644 --- a/src/common/cp_linked_list.fypp +++ b/src/common/cp_linked_list.fypp @@ -125,7 +125,7 @@ MODULE PROCEDURE cp_sll_${nametype}$_rm_first_el #:endfor END INTERFACE -! remove all the elments +! remove all the elements INTERFACE cp_remove_all #:for nametype in nametype1 MODULE PROCEDURE cp_sll_${nametype}$_rm_all_el @@ -183,7 +183,7 @@ CONTAINS ${private_routines}$ -! =========== creation / distruction ======== +! =========== creation / destruction ======== #:for i in inst @@ -224,7 +224,7 @@ ${private_routines}$ !> none !> \author Fawzi Mohamed !> \note -!> does not deallocate the elments that are stored in the list +!> does not deallocate the elements that are stored in the list !> check more? ! ************************************************************************************************** SUBROUTINE cp_sll_${nametype1[i]}$_dealloc(sll) @@ -601,7 +601,7 @@ ${private_routines}$ ! ************************************************************************************************** !> \brief returns a newly allocated array with the same contents as !> the linked list -!> \param sll the list to trasform in array +!> \param sll the list to transform in array !> \return ... !> \par History !> 07.2002 created [fawzi] diff --git a/src/common/cp_log_handling.F b/src/common/cp_log_handling.F index 3f4d158d51..008317abaf 100644 --- a/src/common/cp_log_handling.F +++ b/src/common/cp_log_handling.F @@ -84,7 +84,7 @@ MODULE cp_log_handling !! level of a note INTEGER, PARAMETER :: cp_note_level = 0 - !! a generic function to trasform different types to strings + !! a generic function to transform different types to strings INTERFACE cp_to_string MODULE PROCEDURE cp_int_to_string, cp_real_dp_to_string, cp_logical_to_string END INTERFACE @@ -717,7 +717,7 @@ CONTAINS !> \note !> this should be a function returning a variable length string. !> All spaces are moved to the end of the string. -!> Not fully optimized: result must be a littel longer than the +!> Not fully optimized: result must be a little longer than the !> resulting compressed filename ! ************************************************************************************************** SUBROUTINE cp_logger_generate_filename(logger, res, root, postfix, & diff --git a/src/common/cp_result_types.F b/src/common/cp_result_types.F index 27916bd55f..9504a144c8 100644 --- a/src/common/cp_result_types.F +++ b/src/common/cp_result_types.F @@ -63,7 +63,7 @@ MODULE cp_result_types ! ************************************************************************************************** !> \brief contains arbitrary information which need to be stored !> \note -!> result_list is a character list, in which everthing can be stored +!> result_list is a character list, in which everything can be stored !> before passing any variable just name the variable like '[NAME]' !> brackets will be used to identify the start of a new set !> \author fschiff (12.2007) diff --git a/src/common/cp_units.F b/src/common/cp_units.F index ccfd93b943..c9b529be2f 100644 --- a/src/common/cp_units.F +++ b/src/common/cp_units.F @@ -9,7 +9,7 @@ !> Units are complex, this module does not try to be very smart, for !> example SI prefixes are not supported automatically, and !> which kinds are really basic can change depending on the system of -!> units choosen, and equivalences are not always catched. +!> units chosen, and equivalences are not always catched. !> !> This is thought as a simple conversion facility for the input and output. !> If you need something more you are probably better off using the @@ -361,7 +361,7 @@ CONTAINS kind_id(i_unit) = cp_ukind_force CASE ("AU") CALL cp_abort(__LOCATION__, & - "au unit without specifing its kind not accepted, use "// & + "au unit without specifying its kind not accepted, use "// & "(au_e, au_f, au_t, au_temp, au_l, au_m, au_p, au_pot)") CASE default CPABORT("Unknown unit: "//string(i_low:i_high - 1)) @@ -1121,7 +1121,7 @@ CONTAINS END FUNCTION cp_unit_desc ! ************************************************************************************************** -!> \brief tranform a value to the internal cp2k units +!> \brief transform a value to the internal cp2k units !> \param value the value to convert !> \param unit the unit of the result !> \param defaults the defaults unit for those that are left free diff --git a/src/common/d3_poly.F b/src/common/d3_poly.F index 734cee8318..df679ccd10 100644 --- a/src/common/d3_poly.F +++ b/src/common/d3_poly.F @@ -5,9 +5,9 @@ ! ************************************************************************************************** !> \brief -!> Routines to efficently handle dense polynomial in 3 variables up to +!> Routines to efficiently handle dense polynomial in 3 variables up to !> a given degree. -!> Multiplication, partial evalution, affine transform (change of reference +!> Multiplication, partial evaluation, affine transform (change of reference !> system), differentiation are efficiently implemented. !> some functions accept or return several polynomial together, !> these have to have all the same size, and are stored one after the other @@ -578,7 +578,7 @@ CONTAINS shiftRes = shiftRes + newSize END DO IF (grad1 > max_grad3 .OR. grad2 > max_grad3) THEN - ! one could remove multiplications even more agressively... + ! one could remove multiplications even more aggressively... msize_p1 = my_size_p1 DO ipoly = 0, np1 - 1 shift1 = 1 + ipoly*my_size_p1 @@ -686,7 +686,7 @@ CONTAINS shiftRes = shiftRes + newSize END DO IF (grad1 > max_grad3 .OR. grad2 > max_grad3) THEN - ! one could remove multiplications even more agressively... + ! one could remove multiplications even more aggressively... msize_p1 = my_size_p1 DO ipoly = 0, np1 - 1 shift1 = 1 + ipoly*my_size_p1 + (max_grad3 + 1)*(max_grad3 + 2)*(max_grad3 + 3)/6 @@ -1006,7 +1006,7 @@ CONTAINS monoFullDim1 - monoDimAtt2, 1, .FALSE.) igrad = igrad + 1 - ! ! alterantive to unrolling + ! ! alternative to unrolling ! monoG1=monoG2 ! monoSize1=monoSize2 ! monoDim1=monoDim2 @@ -1168,7 +1168,7 @@ CONTAINS monoFullDim1 - monoDimAtt2, 1, .FALSE.) igrad = igrad + 1 - ! ! alterantive to unrolling + ! ! alternative to unrolling ! monoG1=monoG2 ! monoSize1=monoSize2 ! monoDim1=monoDim2 diff --git a/src/common/distribution_1d_types.F b/src/common/distribution_1d_types.F index 54851be90d..48c6b12674 100644 --- a/src/common/distribution_1d_types.F +++ b/src/common/distribution_1d_types.F @@ -7,7 +7,7 @@ !> \brief stores a lists of integer that are local to a processor. !> The idea is that these integers represent objects that are distributed !> between the different processors. -!> The ordering is just to make some operation more efficent, logically +!> The ordering is just to make some operation more efficient, logically !> these lists are like sets. !> Some operations assume that the integers represent a range of values !> from 1 to a (not too big) maxval, and that an element is present just diff --git a/src/common/fparser.F b/src/common/fparser.F index c6adde9a3b..8c28705608 100644 --- a/src/common/fparser.F +++ b/src/common/fparser.F @@ -32,7 +32,7 @@ MODULE fparser evalf, & ! Evaluate single function finalizef, & ! Finalize the function parser evalfd - INTEGER, PUBLIC :: EvalErrType ! =0: no error occured, >0: evaluation error + INTEGER, PUBLIC :: EvalErrType ! =0: no error occurred, >0: evaluation error !------- -------- --------- --------- --------- --------- --------- --------- ------- PRIVATE SAVE @@ -445,7 +445,7 @@ CONTAINS ! ************************************************************************************************** FUNCTION MathFunctionIndex(str) RESULT(n) !----- -------- --------- --------- --------- --------- --------- --------- ------- - ! Return index of math function beginnig at 1st position of string str + ! Return index of math function beginning at 1st position of string str !----- -------- --------- --------- --------- --------- --------- --------- ------- CHARACTER(LEN=*), INTENT(in) :: str INTEGER(is) :: n diff --git a/src/common/gamma.F b/src/common/gamma.F index b62ef8a7de..bcac884252 100644 --- a/src/common/gamma.F +++ b/src/common/gamma.F @@ -530,7 +530,7 @@ CONTAINS END FUNCTION fgamma_ref ! ************************************************************************************************** -!> \brief Initalize a table of F_n(t) values in the range 0 <= t <= 12 with +!> \brief Initialize a table of F_n(t) values in the range 0 <= t <= 12 with !> a stepsize of 0.1 up to n equal to nmax for the Taylor series !> expansion used by McMurchie-Davidson (MD). !> \param nmax ... diff --git a/src/common/hash_map.fypp b/src/common/hash_map.fypp index 89a89d0404..c806f86386 100644 --- a/src/common/hash_map.fypp +++ b/src/common/hash_map.fypp @@ -411,7 +411,7 @@ END FUNCTION ${prefix}$_items ! ************************************************************************************************** !> \brief Copies all key/values-items from one hash map to another. !> Afterwards hash_map will contain all items from the from_hash_map and -!> additionaly all its previous items, which were not overwritten. +!> additionally all its previous items, which were not overwritten. !> The two hash maps have to be of the same type. !> \param hash_map destination of items !> \param from_hash_map source of items - will not be change diff --git a/src/common/mathlib.F b/src/common/mathlib.F index a1b2e3df67..38d5d5e0fd 100644 --- a/src/common/mathlib.F +++ b/src/common/mathlib.F @@ -141,7 +141,7 @@ CONTAINS END FUNCTION pswitch ! ************************************************************************************************** -!> \brief determins if a value is not normal (e.g. for Inf and Nan) +!> \brief determines if a value is not normal (e.g. for Inf and Nan) !> based on IO to work also under optimization. !> \param a input value !> \return TRUE for NaN and Inf @@ -152,7 +152,7 @@ CONTAINS CHARACTER(LEN=32) :: buffer abnormal_value = .FALSE. - ! the function should work when compiled witht -ffast-math and similar + ! the function should work when compiled with -ffast-math and similar ! unfortunately, that option asserts that all numbers are normals, ! which the compiler uses to optimize the function to .FALSE. if based on the IEEE module ! therefore, pass this to the Fortran runtime/printf, if things are NaN or Inf, error out. diff --git a/src/common/powell.F b/src/common/powell.F index 3dd244f1e2..ce50058dbe 100644 --- a/src/common/powell.F +++ b/src/common/powell.F @@ -1191,7 +1191,7 @@ CONTAINS wvec(ip, 5) = zero END DO ! - ! Put the coefficents of THETA*Wcheck in PROD. + ! Put the coefficients of THETA*Wcheck in PROD. ! DO jc = 1, 5 nw = npt diff --git a/src/common/reference_manager.F b/src/common/reference_manager.F index aa8a6ece97..353019df01 100644 --- a/src/common/reference_manager.F +++ b/src/common/reference_manager.F @@ -494,7 +494,7 @@ CONTAINS !> \brief returns the corresponding fields from an ISI record. !> returns an empty string if the field can not be found !> iline_start should be initialized to 1 to obtain the first matching entry -!> on return it is updated, so that succesive calls give succesive fields +!> on return it is updated, so that successive calls give successive fields !> \param ISI_record ... !> \param iline_start ... !> \return ... diff --git a/src/common/splines.F b/src/common/splines.F index bb161b17b2..817cf16cc8 100644 --- a/src/common/splines.F +++ b/src/common/splines.F @@ -390,7 +390,7 @@ CONTAINS ! compute index i = INT((x - x1)/(xn - x1)*(n - 1)) + 1 - ! reset if ouside 1..n + ! reset if outside 1..n IF (i < 1) i = 1 IF (i > n - 1) i = n - 1 iixun = i diff --git a/src/common/util.F b/src/common/util.F index c1f0cd8bac..55c55c45c2 100644 --- a/src/common/util.F +++ b/src/common/util.F @@ -4,7 +4,7 @@ !--------------------------------------------------------------------------------------------------! ! ************************************************************************************************** -!> \brief All kind of helpfull little routines +!> \brief All kind of helpful little routines !> \par History !> none !> \author CJM & JGH diff --git a/src/cp_control_types.F b/src/cp_control_types.F index 0d9938309e..109b01e0d0 100644 --- a/src/cp_control_types.F +++ b/src/cp_control_types.F @@ -355,7 +355,7 @@ MODULE cp_control_types ! - lumos_eigenvalues : holds the eigenvalues of the lumos (if calculated in QS) ! ! \par NOTES -! The lumos are helpfull in choosing a initial vector for the TDDFPT +! The lumos are helpful in choosing a initial vector for the TDDFPT ! calculation, since they can be used to construct the solutions of the ! TDDFPT operator without the perturbation kernel. ! ************************************************************************************************** diff --git a/src/cp_control_utils.F b/src/cp_control_utils.F index d7eae4745c..33a9933c0a 100644 --- a/src/cp_control_utils.F +++ b/src/cp_control_utils.F @@ -845,7 +845,7 @@ CONTAINS END DO qs_control%mulliken_restraint_control%natoms = jj IF (qs_control%mulliken_restraint_control%natoms < 1) & - CPABORT("Need at least 1 atom to use mulliken contraints") + CPABORT("Need at least 1 atom to use mulliken constraints") ALLOCATE (qs_control%mulliken_restraint_control%atoms(qs_control%mulliken_restraint_control%natoms)) jj = 0 DO k = 1, n_rep @@ -1852,7 +1852,7 @@ CONTAINS jj = jj + 1 END DO END DO - IF (jj < 1) CPABORT("Need at least 1 atom to use ddapc contraints") + IF (jj < 1) CPABORT("Need at least 1 atom to use ddapc constraints") ddapc_restraint_control%natoms = jj IF (ASSOCIATED(ddapc_restraint_control%atoms)) & DEALLOCATE (ddapc_restraint_control%atoms) diff --git a/src/cp_dbcsr_operations.F b/src/cp_dbcsr_operations.F index 0178e97411..334c3af8f2 100644 --- a/src/cp_dbcsr_operations.F +++ b/src/cp_dbcsr_operations.F @@ -970,7 +970,7 @@ CONTAINS !> \param[in] nelements number of elements to bin !> \param[in] nbins number of bins !> \par Term clarification -!> An example: blocks are atom blocks and bins are process rows/colums. +!> An example: blocks are atom blocks and bins are process rows/columns. ! ************************************************************************************************** SUBROUTINE create_bl_distribution(block_distribution, & block_size, nelements, nbins) diff --git a/src/cp_realspace_grid_init.F b/src/cp_realspace_grid_init.F index 2dd3ecbd44..51e24eddee 100644 --- a/src/cp_realspace_grid_init.F +++ b/src/cp_realspace_grid_init.F @@ -5,7 +5,7 @@ ! ************************************************************************************************** !> \note -!> Routine to initalize a real space grid from a given input section +!> Routine to initialize a real space grid from a given input section !> \par History !> 01.2014 moved routine from realspace_grid_types into separate file. !> \author Ole Schuett diff --git a/src/ct_types.F b/src/ct_types.F index bf85f3e71e..7e33b4fe04 100644 --- a/src/ct_types.F +++ b/src/ct_types.F @@ -79,7 +79,7 @@ MODULE ct_types !SPIN!!! ! virt orbitals, contravariant-covariant representation !SPIN!!! TYPE(dbcsr_type), DIMENSION(:), POINTER :: matrix_v=>NULL() !SPIN!!! -!SPIN!!! ! to avoid bulding Occ-by-N and Virt-vy-N matrices inside +!SPIN!!! ! to avoid building Occ-by-N and Virt-vy-N matrices inside !SPIN!!! ! the ct routines get them from the external code !SPIN!!! TYPE(dbcsr_type), DIMENSION(:), POINTER :: matrix_qp_template=>NULL() !SPIN!!! TYPE(dbcsr_type), DIMENSION(:), POINTER :: matrix_pq_template=>NULL() @@ -104,7 +104,7 @@ MODULE ct_types ! virt orbitals, contravariant-covariant representation TYPE(dbcsr_type), POINTER :: matrix_v => NULL() - ! to avoid bulding Occ-by-N and Virt-vy-N matrices inside + ! to avoid building Occ-by-N and Virt-vy-N matrices inside ! the ct routines get them from the external code TYPE(dbcsr_type), POINTER :: matrix_qp_template => NULL() TYPE(dbcsr_type), POINTER :: matrix_pq_template => NULL() diff --git a/src/dbcsrx/dbcsr_vector.F b/src/dbcsrx/dbcsr_vector.F index f075c54443..ea9f4fbcd5 100644 --- a/src/dbcsrx/dbcsr_vector.F +++ b/src/dbcsrx/dbcsr_vector.F @@ -944,7 +944,7 @@ CONTAINS ! !! Convert the results to a column wise distribution, this is a bit involved as the result_row is fully replicated !! While the result_col still has the partial results in parallel. The routine below takes care of that and saves an -!! mp_sum. Of the res_row vectors are created only taking the approriate element (0 otherwise) while the res_col +!! mp_sum. Of the res_row vectors are created only taking the appropriate element (0 otherwise) while the res_col !! parallel bits are locally added. The mp_sum magically creates the correct vector CALL dbcsr_rep_row_to_rep_col_vec_${nametype}$ (work_col, result_row, res_fast_vec_row, res_fast_vec_col) diff --git a/src/distribution_methods.F b/src/distribution_methods.F index 69311117d0..fc64d6d32b 100644 --- a/src/distribution_methods.F +++ b/src/distribution_methods.F @@ -1004,7 +1004,7 @@ CONTAINS ! ************************************************************************************************** !> \brief creates a distribution placing close by atoms into clusters and -!> putting them on the smae processors. Load balancing is +!> putting them on the same processors. Load balancing is !> performed by balancing sum of the cluster costs per processor !> \param coords coordinates of the system !> \param scaled_coords scaled coordinates @@ -1338,7 +1338,7 @@ CONTAINS END DO ! Now start the KMEANS but penalise it in case it starts packing too many atoms into a single set -! Unfoirtunatelz as this is dependent on what happend before it cant be parallel +! Unfoirtunatelz as this is dependent on what happened before it cant be parallel cluster = 0; old_var = HUGE(1.0_dp) DO itn = 1, 1000 changed = .FALSE.; var_cl = 0.0_dp; tot_var = 0.0_dp; nat_cl = 0; deviat = 0.0_dp diff --git a/src/dkh_main.F b/src/dkh_main.F index 9e17ee3185..8802c47380 100644 --- a/src/dkh_main.F +++ b/src/dkh_main.F @@ -994,7 +994,7 @@ CONTAINS ! - ! Matrix routines for DKH-procedure - ! Alexander Wolf - - ! modifed: Jens Thar: Mem manager deleted - + ! modified: Jens Thar: Mem manager deleted - ! This file contains the - ! following subroutines: - ! 1. mat_1_over_h - @@ -2190,7 +2190,7 @@ CONTAINS ! - ! Matrix routines for DKH-procedure - ! Alexander Wolf - - ! modifed: Jens Thar: Mem manager deleted - + ! modified: Jens Thar: Mem manager deleted - ! This file contains the - ! following subroutines: - ! 1. mat_1_over_h - diff --git a/src/dm_ls_scf_create.F b/src/dm_ls_scf_create.F index 173f526882..786763511c 100644 --- a/src/dm_ls_scf_create.F +++ b/src/dm_ls_scf_create.F @@ -370,7 +370,7 @@ CONTAINS CASE (ls_s_sqrt_proot) WRITE (unit_nr, '(T2,A,T61,A20)') "S sqrt method:", "PROOT" CASE DEFAULT - CPABORT("Unkown sqrt method.") + CPABORT("Unknown sqrt method.") END SELECT WRITE (unit_nr, '(T2,A,T61,I20)') "S sqrt order:", ls_scf_env%s_sqrt_order @@ -412,7 +412,7 @@ CONTAINS CPABORT("Unkown submatrix sign method.") END SELECT CASE DEFAULT - CPABORT("Unkown sign method.") + CPABORT("Unknown sign method.") END SELECT WRITE (unit_nr, '(T2,A,T61,I20)') "Sign order:", ls_scf_env%sign_order WRITE (unit_nr, '(T2,A,T61,L20)') "Symmetric sign calculation:", ls_scf_env%sign_symmetric @@ -436,7 +436,7 @@ CONTAINS CASE (ls_cluster_molecular) WRITE (unit_nr, '(T2,A,T61,A20)') "Cluster type", ADJUSTR("MOLECULAR") CASE DEFAULT - CPABORT("Unkown cluster type") + CPABORT("Unknown cluster type") END SELECT IF (ls_scf_env%chebyshev%compute_chebyshev) THEN diff --git a/src/dm_ls_scf_curvy.F b/src/dm_ls_scf_curvy.F index 815136c33e..dba828f9ec 100644 --- a/src/dm_ls_scf_curvy.F +++ b/src/dm_ls_scf_curvy.F @@ -66,7 +66,7 @@ CONTAINS CALL cite_reference(Shao2003) ! Upon first call initialize all matrices needed curing optimization -! In addtion transform P into orthonormal basis. Will be scaled by 0.5 in closed shell case +! In addition transform P into orthonormal basis. Will be scaled by 0.5 in closed shell case ! Only to be done once as it will be stored and reused afterwards ! TRS4 might yield a non-idempotent P therefore McWeeny purification is applied on initial P @@ -386,7 +386,7 @@ CONTAINS ! Precompute -FP-[FP]T which will be used throughout the CG iterations CALL dbcsr_add(matrix_b, matrix_PKs, -1.0_dp, -1.0_dp) -! Setup some values to check convergence and safty checks for eigenvalue shifting +! Setup some values to check convergence and safety checks for eigenvalue shifting CALL dbcsr_norm(matrix_res, which_norm=2, norm_scalar=old_conv) old_conv = dbcsr_frobenius_norm(matrix_res) shift = MIN(10.0_dp, MAX(min_shift, 0.05_dp*old_conv)) @@ -496,7 +496,7 @@ CONTAINS lin_eq = 0.0_dp fac = norm_rr/norm_cA fac1 = fac -! Use a 3point line serach and a fit to a quadratic function to determine optimal step size +! Use a 3point line search and a fit to a quadratic function to determine optimal step size DO i = 1, 3 CALL dbcsr_copy(tmp, res) CALL dbcsr_add(tmp, Ax, 1.0_dp, -fac) @@ -530,7 +530,7 @@ CONTAINS END SUBROUTINE compute_cg_matrices ! ************************************************************************************************** -!> \brief Only for 2D line serach. Use saved P-components to construct new +!> \brief Only for 2D line search. Use saved P-components to construct new !> test density matrix. Takes care as well, whether step_size !> increased or decreased during 2nd step and combines matrices accordingly !> \param matrix_p ... @@ -719,7 +719,7 @@ CONTAINS END SUBROUTINE update_p_exp ! ************************************************************************************************** -!> \brief performs a tranformation of a matrix back to/into orthonormal basis +!> \brief performs a transformation of a matrix back to/into orthonormal basis !> in case of P a scaling of 0.5 has to be applied for closed shell case !> \param matrix matrix to be transformed !> \param matrix_trafo transformation matrix diff --git a/src/dm_ls_scf_methods.F b/src/dm_ls_scf_methods.F index 184deaae7b..51ea48868a 100644 --- a/src/dm_ls_scf_methods.F +++ b/src/dm_ls_scf_methods.F @@ -137,7 +137,7 @@ CONTAINS ls_scf_env%s_sqrt_order, & ls_scf_env%eps_lanczos, ls_scf_env%max_iter_lanczos) CASE DEFAULT - CPABORT("Unkown sqrt method.") + CPABORT("Unknown sqrt method.") END SELECT IF (ls_scf_env%check_s_inv) THEN @@ -1001,7 +1001,7 @@ CONTAINS beta = 0.0_dp betaB = 1.0_dp ENDIF -! inital SCF cycle has no reliable estimate of homo/lumo, force monotinic bounds. +! initial SCF cycle has no reliable estimate of homo/lumo, force monotinic bounds. IF (e_homo == 0.0_dp) THEN beta = 0.0_dp BetaB = 1.0_dp diff --git a/src/dm_ls_scf_qs.F b/src/dm_ls_scf_qs.F index 0c0fe7b51e..6d03a76ffa 100644 --- a/src/dm_ls_scf_qs.F +++ b/src/dm_ls_scf_qs.F @@ -182,7 +182,7 @@ CONTAINS ls_dist = ls_dist_clustered CASE DEFAULT - CPABORT("Unkown LS cluster type") + CPABORT("Unknown LS cluster type") END SELECT ! Create actual matrix ----------------------------------------------------------------------- @@ -294,7 +294,7 @@ CONTAINS CALL dbcsr_release(matrix_in_nosym) CASE DEFAULT - CPABORT("Unkown LS cluster type") + CPABORT("Unknown LS cluster type") END SELECT CALL timestop(handle) @@ -409,7 +409,7 @@ CONTAINS ENDIF CASE DEFAULT - CPABORT("Unkown LS cluster type") + CPABORT("Unknown LS cluster type") END SELECT CALL timestop(handle) diff --git a/src/domain_submatrix_methods.F b/src/domain_submatrix_methods.F index b8db064ec2..dd1c9da2cd 100644 --- a/src/domain_submatrix_methods.F +++ b/src/domain_submatrix_methods.F @@ -1558,7 +1558,7 @@ CONTAINS DEALLOCATE (offset_block) DEALLOCATE (offset2_block) - ! copy recieved data into dbcsr matrix + ! copy received data into dbcsr matrix CALL dbcsr_get_info(matrix, col_blk_size=col_blk_size, row_blk_size=row_blk_size) DO iNode = 1, nNodes block_offset = 0 diff --git a/src/emd/rt_propagation_methods.F b/src/emd/rt_propagation_methods.F index ae1995bfa2..dd8491f341 100644 --- a/src/emd/rt_propagation_methods.F +++ b/src/emd/rt_propagation_methods.F @@ -86,7 +86,7 @@ MODULE rt_propagation_methods CONTAINS ! ************************************************************************************************** -!> \brief performes a single propagation step a(t+Dt)=U(t+Dt,t)*a(0) +!> \brief performs a single propagation step a(t+Dt)=U(t+Dt,t)*a(0) !> and calculates the new exponential !> \param qs_env ... !> \param rtp ... @@ -248,7 +248,7 @@ CONTAINS END SUBROUTINE propagation_step ! ************************************************************************************************** -!> \brief Performes all the stuff to finish the step: +!> \brief Performs all the stuff to finish the step: !> convergence checks !> copying stuff into right place for the next step !> updating the history for extrapolation diff --git a/src/emd/rt_propagation_output.F b/src/emd/rt_propagation_output.F index 296bfa45b2..9ebb00ee01 100644 --- a/src/emd/rt_propagation_output.F +++ b/src/emd/rt_propagation_output.F @@ -330,7 +330,7 @@ CONTAINS END SUBROUTINE rt_calculate_orthonormality ! ************************************************************************************************** -!> \brief computs the convergence criterion for RTP and EMD +!> \brief computes the convergence criterion for RTP and EMD !> \param rtp ... !> \param matrix_s Overlap matrix without the derivatives !> \param delta_mos ... @@ -443,7 +443,7 @@ CONTAINS END SUBROUTINE rt_convergence ! ************************************************************************************************** -!> \brief computs the convergence criterion for RTP and EMD based on the density matrix +!> \brief computes the convergence criterion for RTP and EMD based on the density matrix !> \param rtp ... !> \param delta_P ... !> \param delta_eps ... diff --git a/src/emd/rt_propagation_utils.F b/src/emd/rt_propagation_utils.F index 46c59d628a..b72b952004 100644 --- a/src/emd/rt_propagation_utils.F +++ b/src/emd/rt_propagation_utils.F @@ -385,7 +385,7 @@ CONTAINS matrix_v=mos_occ%matrix, & ncol=ncol, & alpha=alpha) - ! It is actually complex conjugate but i*i=-1 therfore it must be added + ! It is actually complex conjugate but i*i=-1 therefore it must be added CALL cp_fm_to_fm(mos_new(im)%matrix, mos_occ%matrix) CALL cp_fm_column_scale(mos_occ%matrix, mos(i)%mo_set%occupation_numbers/alpha) CALL cp_dbcsr_plus_fm_fm_t(sparse_matrix=rho_ao(i)%matrix, & diff --git a/src/energy_corrections.F b/src/energy_corrections.F index d990f109fa..ed96db8533 100644 --- a/src/energy_corrections.F +++ b/src/energy_corrections.F @@ -1526,7 +1526,7 @@ CONTAINS matrix_s(1, 1)%matrix, eps_filter, & s_sqrt_order, eps_lanczos, max_iter_lanczos) CASE DEFAULT - CPABORT("Unkown sqrt method.") + CPABORT("Unknown sqrt method.") END SELECT CALL dbcsr_release(matrix_s_sqrt) CASE DEFAULT diff --git a/src/et_coupling_proj.F b/src/et_coupling_proj.F index d90618d3c6..32bde70747 100644 --- a/src/et_coupling_proj.F +++ b/src/et_coupling_proj.F @@ -576,8 +576,8 @@ CONTAINS ! ************************************************************************************************** !> \brief calculated transformation matrix for basis-set orthogonalization (S^{-1/2}) !> \param qs_env QuickStep environment containing all system data -!> \param mat_t storage for the trasformation matrix -!> \param mat_i storage for the inversion trasformation matrix +!> \param mat_t storage for the transformation matrix +!> \param mat_i storage for the inversion transformation matrix !> \param mat_w working matrix of the same dimension !> \author Z. Futera (02.2017) ! ************************************************************************************************** @@ -1943,7 +1943,7 @@ CONTAINS CPABORT('different number of alpha/beta AO basis functions') IF (master) THEN WRITE (output_unit, '(/,T3,A,I10)') & - 'Number of AO basis funtions = ', mo(1)%mo_set%nao + 'Number of AO basis functions = ', mo(1)%mo_set%nao WRITE (output_unit, '(T3,A,I10)') & 'Number of alpha states = ', mo(1)%mo_set%nmo WRITE (output_unit, '(T3,A,I10)') & @@ -1980,7 +1980,7 @@ CONTAINS ! State eneries of the whole system IF (master) THEN WRITE (output_unit, '(/,T3,A,I10)') & - 'Number of AO basis funtions = ', mo(1)%mo_set%nao + 'Number of AO basis functions = ', mo(1)%mo_set%nao WRITE (output_unit, '(T3,A,I10)') & 'Number of states = ', mo(1)%mo_set%nmo END IF diff --git a/src/ewald_environment_types.F b/src/ewald_environment_types.F index 9eb2b8432e..0e44aeefef 100644 --- a/src/ewald_environment_types.F +++ b/src/ewald_environment_types.F @@ -56,7 +56,7 @@ MODULE ewald_environment_types LOGICAL :: do_multipoles ! Flag for using the multipole code INTEGER :: do_ipol ! Solver for induced dipoles INTEGER :: max_multipole ! max expansion in the multipoles - INTEGER :: max_ipol_iter ! max number of interation for induced dipoles + INTEGER :: max_ipol_iter ! max number of interaction for induced dipoles INTEGER :: ewald_type ! type of ewald INTEGER :: gmax(3) ! max Miller index INTEGER :: ns_max ! # grid points for small grid (PME) diff --git a/src/ewald_pw_methods.F b/src/ewald_pw_methods.F index aa651f207d..2e60c8e117 100644 --- a/src/ewald_pw_methods.F +++ b/src/ewald_pw_methods.F @@ -52,7 +52,7 @@ MODULE ewald_pw_methods CONTAINS ! ************************************************************************************************** -!> \brief Rescales pw_grids for given box, if nessecary +!> \brief Rescales pw_grids for given box, if necessary !> \param ewald_pw ... !> \param ewald_env ... !> \param cell_hmat ... diff --git a/src/ewalds_multipole_sr.fypp b/src/ewalds_multipole_sr.fypp index 9dfc4c5345..478dfe9e8a 100644 --- a/src/ewalds_multipole_sr.fypp +++ b/src/ewalds_multipole_sr.fypp @@ -89,7 +89,7 @@ f(i) = irab2*(f(i-1) - tmp*((2.0_dp*beta**2)**i)/(fac*beta)) END DO #:else -#:stop "Unkown mode: "+mode +#:stop "Unknown mode: "+mode #:endif ! Compute the Tensor components diff --git a/src/f77_interface.F b/src/f77_interface.F index ec416bea24..00e17b9b86 100644 --- a/src/f77_interface.F +++ b/src/f77_interface.F @@ -1079,7 +1079,7 @@ CONTAINS ELSE exist_res = .TRUE. END IF - ! if existing (or assuming the existance) read the results + ! if existing (or assuming the existence) read the results IF (exist_res) THEN CALL get_results(results, description=description, n_rep=nres) CALL get_results(results, description=description, values=RESULT, nval=nres) diff --git a/src/fermi_utils.F b/src/fermi_utils.F index aed8d79157..e4b56f6ecf 100644 --- a/src/fermi_utils.F +++ b/src/fermi_utils.F @@ -405,13 +405,13 @@ CONTAINS !> \param N total number of electrons (output) !> \param T electronic temperature !> \param maxocc ... -!> \param l typical lenght scale (~ 10 * T) +!> \param l typical length scale (~ 10 * T) !> \param estate ... !> \param festate ... !> \date 09.2008 !> \par History !> - Made estate and festate optional (LT, 2014/02/26) -!> - Changed order of input, so l is before the two optional varaibles +!> - Changed order of input, so l is before the two optional variables !> (LT, 2014/02/26) !> \author Joost VandeVondele ! ************************************************************************************************** @@ -443,7 +443,7 @@ CONTAINS DO I = 1, Nstate ! NR 5.7.8 - ! the problem here is that each f_i 'seems to have' a different lenght scale + ! the problem here is that each f_i 'seems to have' a different length scale ! and it would be to expensive to compute each single df_i/de_i using a finite difference h = (EPSILON(h)**(1.0_dp/3.0_dp))*l ! get an exact machine representable number close to this h diff --git a/src/fm/cp_blacs_env.F b/src/fm/cp_blacs_env.F index 58d0217f56..533e4b55e8 100644 --- a/src/fm/cp_blacs_env.F +++ b/src/fm/cp_blacs_env.F @@ -272,7 +272,7 @@ CONTAINS ! ************************************************************************************************** !> \brief releases the given blacs_env -!> \param blacs_env the blacs env to relase +!> \param blacs_env the blacs env to release !> \par History !> 08.2002 created [fawzi] !> \author Fawzi Mohamed diff --git a/src/fm/cp_fm_basic_linalg.F b/src/fm/cp_fm_basic_linalg.F index 4ffe9f2a43..4972254638 100644 --- a/src/fm/cp_fm_basic_linalg.F +++ b/src/fm/cp_fm_basic_linalg.F @@ -1688,9 +1688,9 @@ CONTAINS END SUBROUTINE cp_fm_triangular_invert ! ************************************************************************************************** -!> \brief perfoms a QR factorization of the input rectangular matrix A or of a submatrix of A +!> \brief performs a QR factorization of the input rectangular matrix A or of a submatrix of A !> the computed upper triangular matrix R is in output in the submatrix sub(A) of size NxN -!> M and M give the dimention of the submatrix that has to be factorized (MxN) with M>N +!> M and M give the dimension of the submatrix that has to be factorized (MxN) with M>N !> \param matrix_a ... !> \param matrix_r ... !> \param nrow_fact ... @@ -1776,7 +1776,7 @@ CONTAINS END SUBROUTINE cp_fm_qr_factorization ! ************************************************************************************************** -!> \brief computs the the solution to A*b=A_general using lu decomposition +!> \brief computes the the solution to A*b=A_general using lu decomposition !> pay attention, both matrices are overwritten, a_general contais the result !> \param matrix_a ... !> \param general_a ... diff --git a/src/fm/cp_fm_diag_utils.F b/src/fm/cp_fm_diag_utils.F index c9e511c0b5..766d6d2d38 100644 --- a/src/fm/cp_fm_diag_utils.F +++ b/src/fm/cp_fm_diag_utils.F @@ -152,7 +152,7 @@ CONTAINS !> number of CPUs for diagonalization !> \param should_print flag that determines if information about the redistribution process !> should be printed -!> \param elpa_force_redistribute flag that if redistribution should always be perfomed when +!> \param elpa_force_redistribute flag that if redistribution should always be performed when !> the ELPA diagonalization library is in use !> \author Nico Holmberg [01.2018] ! ************************************************************************************************** diff --git a/src/fm/cp_fm_struct.F b/src/fm/cp_fm_struct.F index fba837ad98..e8097b5213 100644 --- a/src/fm/cp_fm_struct.F +++ b/src/fm/cp_fm_struct.F @@ -105,10 +105,10 @@ CONTAINS !> \param para_env the parallel environment !> \param context the blacs context of this matrix !> \param nrow_global the number of row of the full matrix -!> \param ncol_global the number of colums of the full matrix +!> \param ncol_global the number of columns of the full matrix !> \param nrow_block the number of rows of a block of the matrix, !> omit or set to -1 to use the built-in defaults -!> \param ncol_block the number of colums of a block of the matrix, +!> \param ncol_block the number of columns of a block of the matrix, !> omit or set to -1 to use the built-in defaults !> \param descriptor the scalapack descriptor of the matrix (if not given !> a new one is allocated @@ -397,7 +397,7 @@ CONTAINS ! ************************************************************************************************** !> \brief returns the values of various attributes of the matrix structure -!> \param fmstruct the structure you whant info about +!> \param fmstruct the structure you want info about !> \param para_env ... !> \param context ... !> \param descriptor ... diff --git a/src/fm/cp_fm_types.F b/src/fm/cp_fm_types.F index a977f347cb..45a6d8209c 100644 --- a/src/fm/cp_fm_types.F +++ b/src/fm/cp_fm_types.F @@ -858,7 +858,7 @@ CONTAINS !> \param matrix_struct ... !> \param para_env ... !> \note -!> see also cp_fm_struct for explaination +!> see also cp_fm_struct for explanation !> - nrow_local, ncol_local, row_indices, col_indices, local_data are hooks for efficient !> access to the local blacs block ! ************************************************************************************************** @@ -1963,7 +1963,7 @@ CONTAINS ! check whether source is available on this process IF (ASSOCIATED(source)) THEN desca = source%matrix_struct%descriptor - IF (source%use_sp) CPABORT("only DP kind implemnted") + IF (source%use_sp) CPABORT("only DP kind implemented") IF (nrows .GT. source%matrix_struct%nrow_global) & CPABORT("nrows is greater than nrow_global of source") IF (ncols .GT. source%matrix_struct%ncol_global) & @@ -1976,7 +1976,7 @@ CONTAINS ! check destination is available on this process IF (ASSOCIATED(destination)) THEN descb = destination%matrix_struct%descriptor - IF (destination%use_sp) CPABORT("only DP kind implemnted") + IF (destination%use_sp) CPABORT("only DP kind implemented") IF (nrows .GT. destination%matrix_struct%nrow_global) & CPABORT("nrows is greater than nrow_global of destination") IF (ncols .GT. destination%matrix_struct%ncol_global) & @@ -2361,7 +2361,7 @@ CONTAINS ! ************************************************************************************************** !> \brief wrapper to scalapack function INDXG2P that computes the process -!> coordinate which posseses the entry of a distributed matrix specified +!> coordinate which possesses the entry of a distributed matrix specified !> by a global index INDXGLOB. !> !> Arguments diff --git a/src/force_env_methods.F b/src/force_env_methods.F index 9a96dca5eb..fd938e1fd1 100644 --- a/src/force_env_methods.F +++ b/src/force_env_methods.F @@ -1677,7 +1677,7 @@ CONTAINS opt_embed%open_shell_embed, spin_embed_pot, & opt_embed%pot_diff, opt_embed%Coulomb_guess, opt_embed%grid_opt) - ! Read embeding potential vector from the file + ! Read embedding potential vector from the file IF (opt_embed%read_embed_pot .OR. opt_embed%read_embed_pot_cube) CALL read_embed_pot( & force_env%sub_force_env(ref_subsys_number)%force_env%qs_env, embed_pot, spin_embed_pot, & opt_embed_section, opt_embed) diff --git a/src/force_fields_all.F b/src/force_fields_all.F index ac33b630e4..756a13c1f4 100644 --- a/src/force_fields_all.F +++ b/src/force_fields_all.F @@ -3177,7 +3177,7 @@ CONTAINS TYPE(spline_environment_type), POINTER :: spline_env CALL timeset(routineN, handle2) - ! Figure out which nonbonded interactions happen to be indentical, and + ! Figure out which nonbonded interactions happen to be identical, and ! prepare storage for these, avoiding duplicates. NULLIFY (spline_env) CALL get_nonbond_storage(spline_env, potparm, atomic_kind_set, & diff --git a/src/global_types.F b/src/global_types.F index 25037c6b86..b29364031f 100644 --- a/src/global_types.F +++ b/src/global_types.F @@ -51,7 +51,7 @@ MODULE global_types globenv_release ! ************************************************************************************************** -!> \brief contains the initally parsed file and the initial parallel environment +!> \brief contains the initially parsed file and the initial parallel environment !> \param id_nr identification number (unique) !> \param ref_count reference count (see doc/ReferenceCounting.html) !> \param handle handle with the total time of the computation diff --git a/src/grid/gauss_colloc.F b/src/grid/gauss_colloc.F index aa987e5165..f42fae52cb 100644 --- a/src/grid/gauss_colloc.F +++ b/src/grid/gauss_colloc.F @@ -5,7 +5,7 @@ ! ************************************************************************************************** !> \brief -!> Routines to efficently collocate and integrate gaussians on a grid +!> Routines to efficiently collocate and integrate gaussians on a grid !> These use most of Joost's tricks and a couple more... !> result is *speed* and genericity !> \author Fawzi Mohamed, 2007 diff --git a/src/hfx_admm_utils.F b/src/hfx_admm_utils.F index 76d2907fec..95cc43330f 100644 --- a/src/hfx_admm_utils.F +++ b/src/hfx_admm_utils.F @@ -413,7 +413,7 @@ CONTAINS CALL section_vals_get(hfx_sections, n_repetition=n_rep_hf) IF (calculate_forces) THEN - !! initalize force array to zero + !! initialize force array to zero CALL get_qs_env(qs_env=qs_env, force=force) DO ikind = 1, SIZE(force) force(ikind)%fock_4c(:, :) = 0.0_dp @@ -425,7 +425,7 @@ CONTAINS IF (do_adiabatic_rescaling .AND. hfx_treat_lsd_in_core) & CPABORT("HFX_TREAT_LSD_IN_CORE not implemented for adiabatically rescaled hybrids") - ! everything is calulated with adiabatic rescaling but the potential is not added in a first step + ! everything is calculated with adiabatic rescaling but the potential is not added in a first step distribute_fock_matrix = .NOT. do_adiabatic_rescaling mspin = 1 diff --git a/src/hfx_derivatives.F b/src/hfx_derivatives.F index ed1abfb8af..20ff19d67e 100644 --- a/src/hfx_derivatives.F +++ b/src/hfx_derivatives.F @@ -467,7 +467,7 @@ CONTAINS ncpu = para_env%num_pe n_processes = ncpu*n_threads - !! initalize some counters + !! initialize some counters neris_total = 0_int_8 neris_incore = 0_int_8 neris_onthefly = 0_int_8 @@ -672,7 +672,7 @@ CONTAINS END IF !! Start caluclating integrals of the form (ab|cd) or (ij|kl) - !! In order to do so, there is a main four-loop structre that takes into account the two symmetries + !! In order to do so, there is a main four-loop structure that takes into account the two symmetries !! !! (ab|cd) = (ba|cd) = (ab|dc) = (ba|dc) !! @@ -706,7 +706,7 @@ CONTAINS !! This tells the process where to start the main loops and how many bunches of integrals it has to !! calculate. The original parallelization is a simple modulo distribution that is binned and !! optimized in the load_balance routines. Since the Monte Carlo routines can swap processors, - !! we need to know which was the inital cpu_id. + !! we need to know which was the initial cpu_id. !! Furthermore, the indices iatom, jatom, katom, latom have to be set to istart, jstart, kstart and !! lstart only the first time the loop is executed. All subsequent loops have to start with one or !! iatom and katom respectively. Therefore, we use flags like first_j_loop etc. @@ -2165,7 +2165,7 @@ CONTAINS END SUBROUTINE prefetch_density_matrix ! ************************************************************************************************** -!> \brief This routine updates the forces using bufferd density matrices +!> \brief This routine updates the forces using buffered density matrices !> \param ma_max Size of matrix blocks !> \param mb_max Size of matrix blocks !> \param mc_max Size of matrix blocks @@ -2175,7 +2175,7 @@ CONTAINS !> \param pad buffer that will contain P(a,d) !> \param pac buffer that will contain P(a,c) !> \param fac mulitplication factor (spin, symmetry) -!> \param prim primitve forces +!> \param prim primitive forces !> \param force storage loacation for forces !> \param forces_map index table !> \param coord which of the 12 coords to be updated @@ -2275,7 +2275,7 @@ CONTAINS END SUBROUTINE update_forces ! ************************************************************************************************** -!> \brief This routine updates the virial using bufferd density matrices +!> \brief This routine updates the virial using buffered density matrices !> \param ma_max Size of matrix blocks !> \param mb_max Size of matrix blocks !> \param mc_max Size of matrix blocks @@ -2285,7 +2285,7 @@ CONTAINS !> \param pad buffer that will contain P(a,d) !> \param pac buffer that will contain P(a,c) !> \param fac mulitplication factor (spin, symmetry) -!> \param prim primitve forces +!> \param prim primitive forces !> \param tmp_virial ... !> \param coord which of the 12 coords to be updated !> \param l ... diff --git a/src/hfx_energy_potential.F b/src/hfx_energy_potential.F index b49bacedac..b7838ccb31 100644 --- a/src/hfx_energy_potential.F +++ b/src/hfx_energy_potential.F @@ -4,7 +4,7 @@ !--------------------------------------------------------------------------------------------------! ! ************************************************************************************************** -!> \brief Rountines to calculate HFX energy and potential +!> \brief Routines to calculate HFX energy and potential !> \par History !> 11.2006 created [Manuel Guidon] !> \author Manuel Guidon @@ -444,7 +444,7 @@ CONTAINS ncpu = para_env%num_pe n_processes = ncpu*n_threads - !! initalize some counters + !! initialize some counters neris_total = 0_int_8 neris_incore = 0_int_8 neris_disk = 0_int_8 @@ -878,7 +878,7 @@ CONTAINS !$OMP BARRIER !! Start caluclating integrals of the form (ab|cd) or (ij|kl) - !! In order to do so, there is a main four-loop structre that takes into account the two symmetries + !! In order to do so, there is a main four-loop structure that takes into account the two symmetries !! !! (ab|cd) = (ba|cd) = (ab|dc) = (ba|dc) !! @@ -910,7 +910,7 @@ CONTAINS !! This tells the process where to start the main loops and how many bunches of integrals it has to !! calculate. The original parallelization is a simple modulo distribution that is binned and !! optimized in the load_balance routines. Since the Monte Carlo routines can swap processors, - !! we need to know which was the inital cpu_id. + !! we need to know which was the initial cpu_id. !! Furthermore, the indices iatom, jatom, katom, latom have to be set to istart, jstart, kstart and !! lstart only the first time the loop is executed. All subsequent loops have to start with one or !! iatom and katom respectively. Therefore, we use flags like first_j_loop etc. diff --git a/src/hfx_get_pmax_val.f90 b/src/hfx_get_pmax_val.f90 index 291e21b9f9..db3aec21a7 100644 --- a/src/hfx_get_pmax_val.f90 +++ b/src/hfx_get_pmax_val.f90 @@ -4,10 +4,10 @@ !> the ERI's, there are always 4 matrix elements to be considered. !> CASE 0-15 belong to an energy calculation (linear screening) !> CASE 16-31 belong to a force calculation (square screening) -!> \param ptr_p_1 Pointers to atomic denisty matrices -!> \param ptr_p_2 Pointers to atomic denisty matrices -!> \param ptr_p_3 Pointers to atomic denisty matrices -!> \param ptr_p_4 Pointers to atomic denisty matrices +!> \param ptr_p_1 Pointers to atomic density matrices +!> \param ptr_p_2 Pointers to atomic density matrices +!> \param ptr_p_3 Pointers to atomic density matrices +!> \param ptr_p_4 Pointers to atomic density matrices !> \param iset Current set !> \param jset Current set !> \param kset Current set diff --git a/src/hfx_load_balance_methods.F b/src/hfx_load_balance_methods.F index 4350ffe054..7c1f98b0a0 100644 --- a/src/hfx_load_balance_methods.F +++ b/src/hfx_load_balance_methods.F @@ -4,7 +4,7 @@ !--------------------------------------------------------------------------------------------------! ! ************************************************************************************************** -!> \brief Rountines for optimizing load balance between processes in HFX calculations +!> \brief Routines for optimizing load balance between processes in HFX calculations !> \par History !> 04.2008 created [Manuel Guidon] !> \author Manuel Guidon @@ -88,7 +88,7 @@ CONTAINS !> \param coeffs_kind screening functions !> \param is_assoc_atomic_block_global KS-matrix sparsity !> \param do_periodic flag for periodicity -!> \param load_balance_parameter Paramters for Monte-Carlo routines +!> \param load_balance_parameter Parameters for Monte-Carlo routines !> \param kind_of helper array for mapping !> \param basis_parameter Basis set parameters !> \param pmax_set Initial screening matrix diff --git a/src/hfx_pair_list_methods.F b/src/hfx_pair_list_methods.F index 8dd8bf8413..9ed547f82d 100644 --- a/src/hfx_pair_list_methods.F +++ b/src/hfx_pair_list_methods.F @@ -4,7 +4,7 @@ !--------------------------------------------------------------------------------------------------! ! ************************************************************************************************** -!> \brief Rountines for optimizing load balance between processes in HFX calculations +!> \brief Routines for optimizing load balance between processes in HFX calculations !> \par History !> 04.2008 created [Manuel Guidon] !> 11.2019 fixed initial value for potential_id (A. Bussy) diff --git a/src/hfx_types.F b/src/hfx_types.F index a3ee7969c7..1f92b22b25 100644 --- a/src/hfx_types.F +++ b/src/hfx_types.F @@ -150,7 +150,7 @@ MODULE hfx_types REAL(dp) :: eps_schwarz !! threshold REAL(dp) :: eps_schwarz_forces !! threshold LOGICAL :: do_p_screening_forces !! screen on P^2 ? - LOGICAL :: do_initial_p_screening !! screen on inital guess? + LOGICAL :: do_initial_p_screening !! screen on initial guess? END TYPE ! ************************************************************************************************** diff --git a/src/hirshfeld_methods.F b/src/hirshfeld_methods.F index bc921538c3..00dcb2f231 100644 --- a/src/hirshfeld_methods.F +++ b/src/hirshfeld_methods.F @@ -441,7 +441,7 @@ CONTAINS CALL pw_env_get(pw_env, auxbas_rs_desc=auxbas_rs_desc, auxbas_rs_grid=rs_rho, & auxbas_pw_pool=auxbas_pw_pool) cube_info = pw_env%cube_info(1) - ! be careful in parallel nsmax is choosen with multigrid in mind! + ! be careful in parallel nsmax is chosen with multigrid in mind! CALL rs_grid_retain(rs_rho) CALL rs_grid_zero(rs_rho) diff --git a/src/hirshfeld_types.F b/src/hirshfeld_types.F index 3b7f9f9e61..8fb5ff059b 100644 --- a/src/hirshfeld_types.F +++ b/src/hirshfeld_types.F @@ -130,7 +130,7 @@ CONTAINS !> \brief Get information from a Hirshfeld env !> \param hirshfeld_env the env that holds the information !> \param shape_function_type the type of shape function used -!> \param iterative logical which determins if iterative Hirshfeld charges should be computed +!> \param iterative logical which determines if iterative Hirshfeld charges should be computed !> \param ref_charge the reference charge type (core charge or mulliken) !> \param fnorm normalization of the shape function !> \param radius_type the type of radius used for building the shape functions @@ -177,7 +177,7 @@ CONTAINS !> \brief Set values of a Hirshfeld env !> \param hirshfeld_env the env that holds the information !> \param shape_function_type the type of shape function used -!> \param iterative logical which determins if iterative Hirshfeld charges should be computed +!> \param iterative logical which determines if iterative Hirshfeld charges should be computed !> \param ref_charge the reference charge type (core charge or mulliken) !> \param fnorm normalization of the shape function !> \param radius_type the type of radius used for building the shape functions diff --git a/src/input/cp_output_handling.F b/src/input/cp_output_handling.F index 426d9a400a..abd4f87b8a 100644 --- a/src/input/cp_output_handling.F +++ b/src/input/cp_output_handling.F @@ -89,15 +89,15 @@ MODULE cp_output_handling !! the printkey) !! cp_out_file: always calculate and output the property !! cp_out_store: always calculate and store in memory the property -!! cp_out_calc: just calculate the value (indipendently from the fact that there +!! cp_out_calc: just calculate the value (independently from the fact that there !! should be output) -!! cp_out_default: the default value for proprety flags (cp_out_file_if) +!! cp_out_default: the default value for property flags (cp_out_file_if) !! !! this flags can be ior-ed together: !! ior(cp_out_file_if,cp_out_store_if): if the printkey says it both print !! and store the property !! -!! there is no guarantee that a proprety is not stored if it is not necessary +!! there is no guarantee that a property is not stored if it is not necessary !! not all printkeys have a control flag INTEGER, PUBLIC, PARAMETER :: cp_p_file_if = 3, cp_p_store_if = 4, & cp_p_store = 2, cp_p_file = 1, cp_p_file_each = 5, cp_p_store_each = 6, cp_p_calc = 7 @@ -222,7 +222,7 @@ CONTAINS CALL keyword_release(keyword) CALL section_create(subsection, __LOCATION__, name="EACH", & - description="This section specifies how often this proprety is printed."// & + description="This section specifies how often this property is printed."// & "Each keyword inside this section is mapping to a specific iteration level and "// & "the value of each of these keywords is matched with the iteration level during "// & "the calculation. How to handle the last iteration is treated "// & @@ -326,7 +326,7 @@ CONTAINS END SUBROUTINE cp_print_key_section_create ! ************************************************************************************************** -!> \brief returns what should be done with the given proprety +!> \brief returns what should be done with the given property !> if btest(res,cp_p_store) then the property should be stored in memory !> if btest(res,cp_p_file) then the property should be print ed to a file !> if res==0 then nothing should be done @@ -703,7 +703,7 @@ CONTAINS END SUBROUTINE cp_rm_iter_level ! ************************************************************************************************** -!> \brief Utility function that retuns a unit number to write the print key. +!> \brief Utility function that returns a unit number to write the print key. !> Might open a file with a unique filename, generated from !> the print_key name and iteration info. !> diff --git a/src/input/cp_parser_inpp_methods.F b/src/input/cp_parser_inpp_methods.F index 628609c4af..a2a2e81609 100644 --- a/src/input/cp_parser_inpp_methods.F +++ b/src/input/cp_parser_inpp_methods.F @@ -515,7 +515,7 @@ CONTAINS !> \param input_line_number ... !> \param input_unit ... !> \par History -!> - standalone proof-of-concept implemenation (20.02.2008,AK) +!> - standalone proof-of-concept implementation (20.02.2008,AK) !> - integrated into cp2k (21.02.2008) !> \author AK ! ************************************************************************************************** @@ -548,7 +548,7 @@ CONTAINS !> \param input_file_name ... !> \param input_line_number ... !> \par History -!> - standalone proof-of-concept implemenation (22.02.2008,AK) +!> - standalone proof-of-concept implementation (22.02.2008,AK) !> - integrated into cp2k (23.02.2008) !> \author AK ! ************************************************************************************************** @@ -651,7 +651,7 @@ CONTAINS !> \param varname ... !> \return ... !> \par History -!> - standalone proof-of-concept implemenation (22.02.2008,AK) +!> - standalone proof-of-concept implementation (22.02.2008,AK) !> - integrated into cp2k (23.02.2008) !> \author AK ! ************************************************************************************************** @@ -677,7 +677,7 @@ CONTAINS !> \param inpp ... !> \param iochan ... !> \par History -!> - standalone proof-of-concept implemenation (22.02.2008,AK) +!> - standalone proof-of-concept implementation (22.02.2008,AK) !> - integrated into cp2k (23.02.2008) !> \author AK ! ************************************************************************************************** diff --git a/src/input/cp_parser_methods.F b/src/input/cp_parser_methods.F index 98a2cfe619..46e3c90a68 100644 --- a/src/input/cp_parser_methods.F +++ b/src/input/cp_parser_methods.F @@ -59,7 +59,7 @@ MODULE cp_parser_methods CONTAINS ! ************************************************************************************************** -!> \brief return a description of the part of the file acually parsed +!> \brief return a description of the part of the file actually parsed !> \param parser the parser !> \return ... !> \author fawzi diff --git a/src/input/input_val_types.F b/src/input/input_val_types.F index 3eadb20db9..ce86b317ae 100644 --- a/src/input/input_val_types.F +++ b/src/input/input_val_types.F @@ -481,9 +481,9 @@ CONTAINS !> \brief writes out the valuse stored in the val !> \param val the val to write !> \param unit_nr the number of the unit to write to -!> \param unit the unit of mesure in wich the output should be written +!> \param unit the unit of mesure in which the output should be written !> (overrides unit_str) -!> \param unit_str the unit of mesure in wich the output should be written +!> \param unit_str the unit of mesure in which the output should be written !> \param fmt ... !> \author fawzi !> \note diff --git a/src/input_constants.F b/src/input_constants.F index 29175ab23d..ef79bd4570 100644 --- a/src/input_constants.F +++ b/src/input_constants.F @@ -1005,7 +1005,7 @@ MODULE input_constants do_opt_coeff = 2, & do_opt_exps = 3 - ! LRI paramters for inverse of overlap + ! LRI parameters for inverse of overlap INTEGER, PARAMETER, PUBLIC :: do_lri_inv = 0, & do_lri_pseudoinv_svd = 1, & do_lri_pseudoinv_diag = 2, & diff --git a/src/input_cp2k_almo.F b/src/input_cp2k_almo.F index 93d0fcd7c2..037e3c275d 100644 --- a/src/input_cp2k_almo.F +++ b/src/input_cp2k_almo.F @@ -615,9 +615,9 @@ CONTAINS CALL section_create(section, __LOCATION__, name="XALMO_OPTIMIZER_TRUSTR", & description="Controls the trust-region optimization of extended ALMOs. "// & "Trust radius is varied in the outer loop. Once the trust radius is "// & - "chosen (and fixed) the model function can be minized using varius "// & + "chosen (and fixed) the model function can be minized using various "// & "approaches. Currently, an iterative conjugate-gradient approach is "// & - "used and controled by the inner loop", & + "used and controlled by the inner loop", & n_keywords=10, n_subsections=0, repeats=.FALSE.) optimizer_type = optimizer_trustr CASE (optimizer_newton_pcg_solver) diff --git a/src/input_cp2k_constraints.F b/src/input_cp2k_constraints.F index 764cd08af7..a608857699 100644 --- a/src/input_cp2k_constraints.F +++ b/src/input_cp2k_constraints.F @@ -704,7 +704,7 @@ CONTAINS ! Real CALL keyword_create(keyword, __LOCATION__, name="PARAMETERS", & - description="The constrained paramters' values to construct virtual site."// & + description="The constrained parameters' values to construct virtual site."// & "r_v=a*r_ij+b*r_kj", & usage="PARAMETERS {real} {real}", & type_of_var=real_t, n_var=2, unit_str="internal_cp2k") diff --git a/src/input_cp2k_dft.F b/src/input_cp2k_dft.F index 4e1bd0faac..c0927e35e8 100644 --- a/src/input_cp2k_dft.F +++ b/src/input_cp2k_dft.F @@ -2585,7 +2585,7 @@ CONTAINS CALL keyword_create(keyword, __LOCATION__, name="APPEND", & description="Append the DOS obtained at different iterations to the output file."// & - "By defaut the file is overwritten", & + "By default the file is overwritten", & usage="APPEND", default_l_val=.FALSE., & lone_keyword_l_val=.TRUE.) CALL section_add_keyword(print_key, keyword) @@ -2627,7 +2627,7 @@ CONTAINS CALL keyword_release(keyword) CALL keyword_create(keyword, __LOCATION__, name="APPEND", & description="Append the pdos obtained at different iterations to the pdos output file."// & - "By defaut the file is overwritten", & + "By default the file is overwritten", & usage="APPEND", default_l_val=.FALSE., & lone_keyword_l_val=.TRUE.) CALL section_add_keyword(print_key, keyword) @@ -2802,7 +2802,7 @@ CONTAINS "Orbital densities are summed according to the bias energy."// & "For negative values, states in the range ]EF+bias,EF] are summed,"// & "While positive values sum states in the range [EF,EF+bias[."// & - "If postive biases are used, sufficiently many unoccupied stated"// & + "If positive biases are used, sufficiently many unoccupied stated"// & " (see ADDED_MOS and NLUMO ) should be computed.", & n_var=-1, type_of_var=real_t, default_r_vals=(/0.0_dp/), unit_str='eV') CALL section_add_keyword(print_key, keyword) @@ -3155,7 +3155,7 @@ CONTAINS CALL keyword_create(keyword, __LOCATION__, name="EPSFIT", & variants=(/"EPS_FIT"/), & - description="GAPW: precision to give the extention of a hard gaussian ", & + description="GAPW: precision to give the extension of a hard gaussian ", & usage="EPSFIT real", default_r_val=1.0E-4_dp) CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) @@ -4438,7 +4438,7 @@ CONTAINS enum_i_vals=(/outer_scf_none, outer_scf_hirshfeld_constraint, & outer_scf_becke_constraint/), & enum_desc=s2a("No constraint (disables section).", & - "Guassian Hirshfeld constraint. Partial implementation: no forces. "// & + "Gaussian Hirshfeld constraint. Partial implementation: no forces. "// & "Requires corresponding section. Not as extensively tested.", & "Becke constraint. Requires corresponding section."), & citations=(/Becke1988b/), & @@ -5984,7 +5984,7 @@ CONTAINS CALL keyword_release(keyword) CALL keyword_create(keyword, __LOCATION__, name="GEOMETRIC_SEQUENCE", & - description="Exponents are assumed to be a geometric squence. "// & + description="Exponents are assumed to be a geometric sequence. "// & "Only the minimal and maximal exponents of one set are optimized and "// & "the other exponents are obtained by geometric progression.", & usage="GEOMETRIC_SEQUENCE", & @@ -6921,7 +6921,7 @@ CONTAINS "In the MGRID section it must be imposed NGRID 1, as it works with only"// & "one grid. The number of points in each direction, and the spacing must"// & "be previously defined choosing the plane waves cut-off in section MGRID"// & - "keyword CUTOFF, and the cube dimention in section SUBSYS / CELL / keyword ABC", & + "keyword CUTOFF, and the cube dimension in section SUBSYS / CELL / keyword ABC", & usage="DENSITY_FILE_NAME ", & type_of_var=char_t, default_c_val="RHO_O.dat", n_var=-1) CALL section_add_keyword(section, keyword) @@ -7022,7 +7022,7 @@ CONTAINS "If preconditioned correctly, method guaranteed to find minimum. "// & "Disadvantages: "// & "Sensitive to preconditioning. A good preconditioner can be expensive. "// & - "No smearing, or advanced SCF mixing possible: POOR convergence for metalic systems.", & + "No smearing, or advanced SCF mixing possible: POOR convergence for metallic systems.", & n_keywords=27, n_subsections=0, repeats=.FALSE., & citations=(/VandeVondele2003, Weber2008/)) @@ -7221,7 +7221,7 @@ CONTAINS usage="LINESEARCH GOLD", & default_i_val=ls_2pnt, & enum_c_vals=s2a("NONE", "2PNT", "3PNT", "GOLD"), & - enum_desc=s2a("take fixed lenght steps", "extrapolate based on 2 points", & + enum_desc=s2a("take fixed length steps", "extrapolate based on 2 points", & "... or on 3 points", "perform 1D golden section search of the minimum (very expensive)"), & enum_i_vals=(/ls_none, ls_2pnt, ls_3pnt, ls_gold/)) CALL section_add_keyword(section, keyword) @@ -7229,7 +7229,7 @@ CONTAINS CALL keyword_create( & keyword, __LOCATION__, name="STEPSIZE", & - description="Initial stepsize used for the line search, sometimes this parameter can be reduced to stablize DIIS"// & + description="Initial stepsize used for the line search, sometimes this parameter can be reduced to stabilize DIIS"// & " or to improve the CG behavior in the first few steps."// & " The optimal value depends on the quality of the preconditioner."// & " A negative values leaves the choice to CP2K depending on the preconditioner.", & @@ -7310,7 +7310,7 @@ CONTAINS "especially effective with the FULL_ALL preconditioner, in which case it should be an underestimate "// & "of the gap (can be a small number, e.g. 0.002)."// & " FULL_SINGLE_INVERSE takes it as lower bound (values below 0.05 can cause stability issues)."// & - " In general, heigher values will tame the preconditioner in case of poor initial guesses."// & + " In general, higher values will tame the preconditioner in case of poor initial guesses."// & " A negative value will leave the choice to CP2K depending on type of preconditioner.", & usage="ENERGY_GAP 0.001", & default_r_val=-1.0_dp) @@ -8175,7 +8175,7 @@ CONTAINS "This keyword MUST have the same number of entries as the relevant "// & "KIND_LIST or ATOM_LIST. The order of the specified state types must "// & "correspond to the order of the relevant kinds/indices. "// & - "This keyword can be repeated, usefull when multiple orbital types "// & + "This keyword can be repeated, useful when multiple orbital types "// & "should be excited for specific kinds/atoms.", & n_var=-1, default_i_val=xas_not_excited, repeats=.TRUE., & usage="STATE_TYPES {string} {string} .. {string}", & @@ -8334,7 +8334,7 @@ CONTAINS ! The EXACT_EXCHANGE subsubsection CALL section_create(subsubsection, __LOCATION__, name="EXACT_EXCHANGE", & - description="Whther exact-exchange should be added to the kernel and "// & + description="Whether exact-exchange should be added to the kernel and "// & "if so, with which fraction and operator.", & n_keywords=7, & n_subsections=1, & @@ -8495,7 +8495,7 @@ CONTAINS "XAS TDP calculations", repeats=.FALSE.) CALL cp_print_key_section_create(print_key, __LOCATION__, name="SPECTRUM", & - description="Controles the dumping of the XAS TDP spectrum in ouput files", & + description="Controles the dumping of the XAS TDP spectrum in output files", & print_level=low_print_level, filename="", common_iter_levels=3) CALL section_add_subsection(subsection, print_key) CALL section_release(print_key) diff --git a/src/input_cp2k_free_energy.F b/src/input_cp2k_free_energy.F index b4ecec14b7..1626951d62 100644 --- a/src/input_cp2k_free_energy.F +++ b/src/input_cp2k_free_energy.F @@ -454,7 +454,7 @@ CONTAINS n_keywords=0, n_subsections=0, repeats=.FALSE.) CALL keyword_create(keyword, __LOCATION__, name="PARAMETER", & - description="Defines the perturbing parameter of the alchemical change tranformation", & + description="Defines the perturbing parameter of the alchemical change transformation", & usage="PARAMETERS k", type_of_var=char_t, & n_var=1) CALL section_add_keyword(section, keyword) diff --git a/src/input_cp2k_mm.F b/src/input_cp2k_mm.F index 1682335334..33935fe9e5 100644 --- a/src/input_cp2k_mm.F +++ b/src/input_cp2k_mm.F @@ -2343,7 +2343,7 @@ CONTAINS description="Defines the cutoff parameter of the tersoff potential. "// & " This parameter is in principle already defined by the values of "// & " bigD and bigR. But it is necessary to define it when using the tersoff "// & - " in conjuction with other potentials (for the same atomic pair) in order to have"// & + " in conjunction with other potentials (for the same atomic pair) in order to have"// & " the same consistent definition of RCUT for all potentials.", & usage="RCUT {real}", type_of_var=real_t, & n_var=1, unit_str="angstrom") diff --git a/src/input_cp2k_mp2.F b/src/input_cp2k_mp2.F index 42cb93200a..e10126fb0e 100644 --- a/src/input_cp2k_mp2.F +++ b/src/input_cp2k_mp2.F @@ -999,7 +999,7 @@ CONTAINS CALL keyword_create(keyword, __LOCATION__, name="THRESHOLD_MIN_TRANS", & variants=(/"EPS"/), & - description="Threshold for stopping the iteration for computing the transistion energies. "// & + description="Threshold for stopping the iteration for computing the transition energies. "// & "If the lowest excitation changes by less than THRESHOLD_MIN_TRANS (in eV), the ieration"// & "stops.", & usage="THRESHOLD_MIN_TRANS 0.001", & @@ -1008,7 +1008,7 @@ CONTAINS CALL keyword_release(keyword) CALL keyword_create(keyword, __LOCATION__, name="MAX_ITER", & - description="Maximum number of iterations for determining the transistion energies.", & + description="Maximum number of iterations for determining the transition energies.", & usage="MAX_ITER 200", & default_i_val=200) CALL section_add_keyword(section, keyword) diff --git a/src/input_cp2k_neb.F b/src/input_cp2k_neb.F index 838358ef46..7e6cd94cc5 100644 --- a/src/input_cp2k_neb.F +++ b/src/input_cp2k_neb.F @@ -454,7 +454,7 @@ CONTAINS CALL keyword_create(keyword, __LOCATION__, name="STEPSIZE", & description="Initial stepsize used for the line search, sometimes this parameter"// & - "can be reduced to stablize DIIS", & + "can be reduced to stabilize DIIS", & usage="STEPSIZE ", & default_r_val=1.0_dp) CALL section_add_keyword(subsection, keyword) @@ -462,7 +462,7 @@ CONTAINS CALL keyword_create(keyword, __LOCATION__, name="MAX_STEPSIZE", & description="Maximum stepsize used for the line search, sometimes this parameter"// & - "can be reduced to stablize the LS for particularly difficult initial geometries", & + "can be reduced to stabilize the LS for particularly difficult initial geometries", & usage="MAX_STEPSIZE ", & default_r_val=2.0_dp) CALL section_add_keyword(subsection, keyword) @@ -483,7 +483,7 @@ CONTAINS CALL keyword_release(keyword) CALL keyword_create(keyword, __LOCATION__, name="CHECK_DIIS", & - description="Performes a series of checks on the DIIS solution in order to accept the DIIS step."// & + description="Performs a series of checks on the DIIS solution in order to accept the DIIS step."// & " If set to .FALSE. the only check performed is that the angle between the DIIS solution and the"// & " reference vector is less than Pi/2. Can be useful if many DIIS steps are rejected.", & default_l_val=.TRUE., lone_keyword_l_val=.TRUE.) diff --git a/src/input_cp2k_poisson.F b/src/input_cp2k_poisson.F index a1bec413ca..8bcdc0932f 100644 --- a/src/input_cp2k_poisson.F +++ b/src/input_cp2k_poisson.F @@ -205,7 +205,7 @@ CONTAINS CALL keyword_create(keyword, __LOCATION__, name="NGRIDS", & description="Specifies the number of grid points used for the Interpolation of the G-space term", & - usage="NGRIDS ", n_var=3, default_i_vals=(/50, 50, 50/)) + usage="NGRIDS ", n_var=3, default_i_vals=(/50, 50, 50/)) CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) diff --git a/src/input_cp2k_properties_dft.F b/src/input_cp2k_properties_dft.F index e78f14424c..3ae14885fa 100644 --- a/src/input_cp2k_properties_dft.F +++ b/src/input_cp2k_properties_dft.F @@ -388,7 +388,7 @@ CONTAINS CALL keyword_release(keyword) CALL keyword_create(keyword, __LOCATION__, name="SELECTED_STATES_ATOM_RADIUS", & - description="Select all the states included in the given radius arround each atoms "// & + description="Select all the states included in the given radius around each atoms "// & "in SELECTED_STATES_ON_ATOM_LIST.", & usage="SELECTED_STATES_ATOM_RADIUS 2.0", & type_of_var=real_t, & @@ -1443,7 +1443,7 @@ CONTAINS description="Write the NTO in Molden file format, for visualisation.", & print_level=debug_print_level + 1, add_last=add_last_numeric, filename="MOS") CALL keyword_create(keyword, __LOCATION__, name="NDIGITS", & - description="Specifies the number of signficiant digits retained. 3 is OK for visualization.", & + description="Specifies the number of significant digits retained. 3 is OK for visualization.", & usage="NDIGITS {int}", & default_i_val=3) CALL section_add_keyword(print_key, keyword) diff --git a/src/input_cp2k_pwdft.F b/src/input_cp2k_pwdft.F index df51547d78..c48d9d7e3e 100644 --- a/src/input_cp2k_pwdft.F +++ b/src/input_cp2k_pwdft.F @@ -318,7 +318,7 @@ CONTAINS CALL keyword_create(keyword, __LOCATION__, name="APPEND", & description="Append the DOS obtained at different iterations to the output file."// & - "By defaut the file is overwritten", & + "By default the file is overwritten", & usage="APPEND", default_l_val=.FALSE., & lone_keyword_l_val=.TRUE.) CALL section_add_keyword(print_key, keyword) diff --git a/src/input_cp2k_qmmm.F b/src/input_cp2k_qmmm.F index 2e6d94afd0..fcc2fa44dd 100644 --- a/src/input_cp2k_qmmm.F +++ b/src/input_cp2k_qmmm.F @@ -128,7 +128,7 @@ CONTAINS CALL keyword_create(keyword, __LOCATION__, name="use_geep_lib", & description=" This keyword enables the use of the internal GEEP library to generate the "// & "gaussian expansion of the MM potential. Using this keyword there's no need to provide "// & - "the MM_POTENTIAL_FILENAME. It expects a number from 2 to 15 (the number of gaussian funtions"// & + "the MM_POTENTIAL_FILENAME. It expects a number from 2 to 15 (the number of gaussian functions"// & " to be used in the expansion.", & usage="use_geep_lib INTEGER", & default_i_val=0) @@ -767,7 +767,7 @@ CONTAINS CALL keyword_create(keyword, __LOCATION__, name="NGRIDS", & description="Specifies the number of grid points used for the Interpolation of the G-space term", & - usage="NGRIDS ", n_var=3, default_i_vals=(/50, 50, 50/)) + usage="NGRIDS ", n_var=3, default_i_vals=(/50, 50, 50/)) CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) @@ -851,7 +851,7 @@ CONTAINS CALL keyword_create(keyword, __LOCATION__, name="NGRIDS", & description="Specifies the number of grid points used for the Interpolation of the G-space term", & - usage="NGRIDS ", n_var=3, default_i_vals=(/50, 50, 50/)) + usage="NGRIDS ", n_var=3, default_i_vals=(/50, 50, 50/)) CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) @@ -1240,7 +1240,7 @@ CONTAINS CALL section_release(print_key) CALL cp_print_key_section_create(print_key, __LOCATION__, "spl_coeffs", & - description="outputs a cube with the coefficents calculated for "// & + description="outputs a cube with the coefficients calculated for "// & "the spline interpolation", & print_level=debug_print_level) CALL section_add_subsection(section, print_key) diff --git a/src/input_cp2k_subsys.F b/src/input_cp2k_subsys.F index 83f8694cb3..fa23ecf290 100644 --- a/src/input_cp2k_subsys.F +++ b/src/input_cp2k_subsys.F @@ -2238,7 +2238,7 @@ CONTAINS enum_desc=s2a("Use a PSF file to determine the connectivity."// & " (support standard CHARMM/XPLOR and EXT CHARMM)", & "Read a PSF file in an unformatted way (useful for not so standard PSF).", & - "Use multiple PSF (for now...) files to generate the whole sytem.", & + "Use multiple PSF (for now...) files to generate the whole system.", & "Use a simple distance criteria. (Look at keyword BONDPARM)", & "Do not generate molecules. (e.g. for QS or ill defined systems)", & "Use GROMOS G87 topology file.", & diff --git a/src/input_cp2k_xc.F b/src/input_cp2k_xc.F index b4edd86a24..569e3591a1 100644 --- a/src/input_cp2k_xc.F +++ b/src/input_cp2k_xc.F @@ -1333,7 +1333,7 @@ CONTAINS CPASSERT(.NOT. ASSOCIATED(section)) CALL section_create(section, __LOCATION__, name="ADIABATIC_RESCALING", & - description="Parameters for self interation corrected hybrid functionals", & + description="Parameters for self interaction corrected hybrid functionals", & n_keywords=0, n_subsections=0, repeats=.FALSE.) NULLIFY (keyword) CALL keyword_create( & diff --git a/src/input_optimize_basis.F b/src/input_optimize_basis.F index 7e8ab7a48f..1dd15fa37c 100644 --- a/src/input_optimize_basis.F +++ b/src/input_optimize_basis.F @@ -273,8 +273,8 @@ CONTAINS CALL keyword_create(keyword, __LOCATION__, name="REFERENCE_SET", & description="Specifies the reference basis ID which is used as template to create the new set. "// & - "The original basis has ID 0. All follwing sets are counted in order as specified in the Input."// & - " The decriptors always assume the structure of the input basis set.", & + "The original basis has ID 0. All following sets are counted in order as specified in the Input."// & + " The descriptors always assume the structure of the input basis set.", & repeats=.FALSE., usage="REFERNCE_SET INTEGER", default_i_val=0) CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) @@ -282,7 +282,7 @@ CONTAINS CALL keyword_create(keyword, __LOCATION__, name="REMOVE_CONTRACTION", & description="Can be used to remove a contraction from the reference basis set. "// & "The contraction is speciefied by set number, angular momentum and number of contraction."// & - " The decriptors always assume the structure of the input basis set.", & + " The descriptors always assume the structure of the input basis set.", & repeats=.TRUE., usage="REMOVE_CONTRACTION SET L ICONTRACTION", type_of_var=integer_t, n_var=3) CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) @@ -310,7 +310,7 @@ CONTAINS NULLIFY (keyword) CPASSERT(.NOT. ASSOCIATED(section)) CALL section_create(section, __LOCATION__, name="CONSTRAIN_EXPONENTS", & - description="specicifies contraints for the exponents to be fitted."// & + description="specicifies constraints for the exponents to be fitted."// & " Only a single constraint can be applied to an exponent", & repeats=.TRUE.) @@ -353,7 +353,7 @@ CONTAINS CPASSERT(.NOT. ASSOCIATED(section)) CALL section_create(section, __LOCATION__, name="TRAINING_FILES", & description="specicifies the location in which the files necessary for"// & - " fitting procedure are located. Each Training set needs a reptition of this section.", & + " fitting procedure are located. Each Training set needs a repetition of this section.", & repeats=.TRUE.) CALL keyword_create(keyword, __LOCATION__, name="DIRECTORY", & @@ -364,7 +364,7 @@ CONTAINS CALL keyword_release(keyword) CALL keyword_create(keyword, __LOCATION__, name="INPUT_FILE_NAME", & - description="the filename of the input file used to run the original calcuation", & + description="the filename of the input file used to run the original calculation", & usage="INPUT_FILE_NAME my_input.inp", & default_lc_val="input.inp") CALL section_add_keyword(section, keyword) diff --git a/src/iterate_matrix.F b/src/iterate_matrix.F index 3c51c66ab3..443aaf7fb8 100644 --- a/src/iterate_matrix.F +++ b/src/iterate_matrix.F @@ -1862,7 +1862,7 @@ CONTAINS ! Calculate the norm of C and moltiply by toll to be used as a threshold norm_C = toll*dbcsr_frobenius_norm(matrix) - ! iteration for the trucated taylor series expansion + ! iteration for the truncated taylor series expansion CALL dbcsr_create(D_product, template=matrix, matrix_type=dbcsr_type_no_symmetry) i = 1 DO diff --git a/src/kpoint_methods.F b/src/kpoint_methods.F index 8359378817..08ce6f0a5b 100644 --- a/src/kpoint_methods.F +++ b/src/kpoint_methods.F @@ -490,7 +490,7 @@ CONTAINS nmo = MIN(nao, nmorig(is) + nadd) CALL set_mo_set(mos(is)%mo_set, nmo=nmo) END DO - ! matrix pools for the kpoint group, information on MOs is transfered using + ! matrix pools for the kpoint group, information on MOs is transferred using ! generic mos structure NULLIFY (mpools) CALL mpools_create(mpools=mpools) @@ -1093,7 +1093,7 @@ CONTAINS END DO END DO - ! Finish communication and transform the recieved matrices + ! Finish communication and transform the received matrices indx = 0 DO ispin = 1, nspin DO ik = 1, nkp diff --git a/src/kpoint_transitional.F b/src/kpoint_transitional.F index 8b00e1c87f..9c5eac7ab4 100644 --- a/src/kpoint_transitional.F +++ b/src/kpoint_transitional.F @@ -53,7 +53,7 @@ CONTAINS END FUNCTION get_1d_pointer ! ************************************************************************************************** -!> \brief Simple getter, neede because of PRIVATE +!> \brief Simple getter, needed because of PRIVATE !> \param this ... !> \return ... !> \author Ole Schuett diff --git a/src/libint_2c_3c.F b/src/libint_2c_3c.F index 9e25ba6181..89eb34dd5c 100644 --- a/src/libint_2c_3c.F +++ b/src/libint_2c_3c.F @@ -276,7 +276,7 @@ CONTAINS TYPE(params_3c), POINTER :: params !Assume that one of params_in or params_out is present, and that in the latter case, all - !other optinal arguments are here + !other optional arguments are here !The internal structure of libint2 is based on 4-center integrals !For 3-center, one of those is a dummy center diff --git a/src/linesearch.F b/src/linesearch.F index ed9a194756..eb3bbf3ee2 100644 --- a/src/linesearch.F +++ b/src/linesearch.F @@ -249,7 +249,7 @@ CONTAINS CASE (linesearch_method_none) ! nothing todo CASE DEFAULT - CPABORT("unkown method") + CPABORT("unknown method") END SELECT END SUBROUTINE linesearch_init_low @@ -277,7 +277,7 @@ CONTAINS CASE (linesearch_method_none) ! nothing todo CASE DEFAULT - CPABORT("unkown method") + CPABORT("unknown method") END SELECT !TODO: should finish printkey, but don't have the section here @@ -325,7 +325,7 @@ CONTAINS step_size = this%init_step_size ! take steps of fixed length is_done = .TRUE. CASE DEFAULT - CPABORT("unkown method") + CPABORT("unknown method") END SELECT this%step_size = step_size diff --git a/src/lri_environment_methods.F b/src/lri_environment_methods.F index c0fb0d7065..9249a670cc 100644 --- a/src/lri_environment_methods.F +++ b/src/lri_environment_methods.F @@ -922,7 +922,7 @@ CONTAINS END DO CALL neighbor_list_iterator_release(nl_iterator) - ! replicate the acoef infomation + ! replicate the acoef information DO ikind = 1, nkind atomic_kind => atomic_kind_set(ikind) CALL get_atomic_kind(atomic_kind=atomic_kind, natom=natom) diff --git a/src/mao_wfn_analysis.F b/src/mao_wfn_analysis.F index e944ebdc1c..27baf3c734 100644 --- a/src/mao_wfn_analysis.F +++ b/src/mao_wfn_analysis.F @@ -222,7 +222,7 @@ CONTAINS IF (unit_nr > 0 .AND. fall > 0) THEN WRITE (UNIT=unit_nr, FMT="(/,T2,A,/,T2,A,/)") & "Warning: Extended MAO basis used with original basis filtered density matrix", & - "Warning: Possible errors can be controled with EPS_PGF_ORB" + "Warning: Possible errors can be controlled with EPS_PGF_ORB" END IF ! MAO matrices @@ -249,7 +249,7 @@ CONTAINS END DO DEALLOCATE (row_blk_sizes, col_blk_sizes) - ! optimze MAOs + ! optimize MAOs epsx = 1000.0_dp CALL mao_optimize(mao_coef, matrix_q, matrix_smm, electra, max_iter, eps_grad, epsx, unit_nr) diff --git a/src/matrix_exp.F b/src/matrix_exp.F index 818a41527b..a17af579dd 100644 --- a/src/matrix_exp.F +++ b/src/matrix_exp.F @@ -471,7 +471,7 @@ CONTAINS CALL timeset(routineN, handle) p = npade - q = npade !p==q seems to be neccesary for the rest of the code + q = npade !p==q seems to be necessary for the rest of the code CALL cp_fm_get_info(im_part, local_data=local_data_im, ncol_local=ldim, nrow_global=ndim) square_fac = 1.0_dp/(2.0_dp**REAL(nsquare, dp)) @@ -592,7 +592,7 @@ CONTAINS CALL timeset(routineN, handle) p = npade - q = npade !p==q seems to be neccesary for the rest of the code + q = npade !p==q seems to be necessary for the rest of the code CALL cp_fm_get_info(matrix, local_data=local_data, ncol_local=ldim, nrow_global=ndim) square_fac = 2.0_dp**REAL(nsquare, dp) diff --git a/src/metadyn_tools/graph_methods.F b/src/metadyn_tools/graph_methods.F index 0622704637..24c056de4b 100644 --- a/src/metadyn_tools/graph_methods.F +++ b/src/metadyn_tools/graph_methods.F @@ -631,7 +631,7 @@ CONTAINS IF (residual .GT. 1.0d-6) THEN WRITE (*, *) - WRITE (*, *) 'ERROR: this progam can only handle orthogonal cells' + WRITE (*, *) 'ERROR: this program can only handle orthogonal cells' WRITE (*, *) ' with vectors pointing in the X, Y and Z directions' CPABORT("") END IF diff --git a/src/metadynamics_utils.F b/src/metadynamics_utils.F index 5769f893f7..3dfda6739d 100644 --- a/src/metadynamics_utils.F +++ b/src/metadynamics_utils.F @@ -207,7 +207,7 @@ CONTAINS check = (meta_env%metavar(i)%icolvar <= number_allocated_colvars) IF (.NOT. check) & CALL cp_abort(__LOCATION__, & - "An error occured in the specification of COLVAR for METAVAR. "// & + "An error occurred in the specification of COLVAR for METAVAR. "// & "Specified COLVAR #("//TRIM(ADJUSTL(cp_to_string(meta_env%metavar(i)%icolvar)))//") "// & "is larger than the maximum number of COLVARS defined in the SUBSYS ("// & TRIM(ADJUSTL(cp_to_string(number_allocated_colvars)))//") !") diff --git a/src/minbas_methods.F b/src/minbas_methods.F index 2d0894e535..3dba4c3841 100644 --- a/src/minbas_methods.F +++ b/src/minbas_methods.F @@ -193,7 +193,7 @@ CONTAINS END DO ! initialize MAOs - ! optimze MAOs (mao_coef is allocated in the routine) + ! optimize MAOs (mao_coef is allocated in the routine) CALL mao_generate_basis(qs_env, mao_coef) ! sortho (nmao x nmao) diff --git a/src/mixed_cdft_methods.F b/src/mixed_cdft_methods.F index 9457048a3b..f57ef88bc4 100644 --- a/src/mixed_cdft_methods.F +++ b/src/mixed_cdft_methods.F @@ -663,7 +663,7 @@ CONTAINS ELSE DEALLOCATE (mixed_cdft%weight) END IF - ! In principle, we could reduce the memory footprint of becke_pot by only transfering the nonzero portion + ! In principle, we could reduce the memory footprint of becke_pot by only transferring the nonzero portion ! of the potential, but this would require a custom integrate_v_rspace CALL pw_pool_create_pw(auxbas_pw_pool, cdft_control_target%group(1)%weight%pw, & use_data=REALDATA3D, in_space=REALSPACE) @@ -957,7 +957,7 @@ CONTAINS pw_env=pw_env_target) CALL pw_env_get(pw_env_target, auxbas_pw_pool=auxbas_pw_pool_target) cdft_control_target => dft_control_target%qs_control%cdft_control - ! The constraint can be transfered only when the constraint defitions are identical in all CDFT states + ! The constraint can be transferred only when the constraint defitions are identical in all CDFT states IF (mixed_cdft%identical_constraints) THEN ! Weight function DO igroup = 1, SIZE(cdft_control_target%group) @@ -1056,7 +1056,7 @@ CONTAINS END SUBROUTINE mixed_cdft_transfer_weight ! ************************************************************************************************** -!> \brief In case CDFT states are treated in paralle, sets flags so that each CDFT state +!> \brief In case CDFT states are treated in parallel, sets flags so that each CDFT state !> builds their own weight functions and gradients !> \param force_env the force_env that holds the CDFT sub_force_envs !> \par History @@ -2559,7 +2559,7 @@ CONTAINS NULLIFY (rs_cavity) CALL pw_env_get(pw_env=mixed_cdft%pw_env, auxbas_rs_grid=rs_cavity, & auxbas_pw_pool=auxbas_pw_pool) - ! be careful in parallel nsmax is choosen with multigrid in mind! + ! be careful in parallel nsmax is chosen with multigrid in mind! CALL rs_grid_retain(rs_cavity) CALL rs_grid_zero(rs_cavity) ALLOCATE (pab(1, 1)) diff --git a/src/mixed_cdft_types.F b/src/mixed_cdft_types.F index 9ee669d42b..900ed86183 100644 --- a/src/mixed_cdft_types.F +++ b/src/mixed_cdft_types.F @@ -43,7 +43,7 @@ MODULE mixed_cdft_types REAL(KIND=dp), ALLOCATABLE, DIMENSION(:) :: energy ! Lagrangian multipliers of the CDFT constraints REAL(KIND=dp), ALLOCATABLE, DIMENSION(:, :) :: strength - ! Reliablity metric for CDFT electronic couplings + ! Reliability metric for CDFT electronic couplings REAL(KIND=dp), ALLOCATABLE, DIMENSION(:, :) :: metric ! The mixed CDFT Hamiltonian matrix REAL(KIND=dp), ALLOCATABLE, DIMENSION(:, :) :: H @@ -171,7 +171,7 @@ MODULE mixed_cdft_types !> \param dlb flag to enable dynamic load balancing !> \param is_special another flag controlling which scheme to use for constraint replication !> \param first_iteration flag to mark the first iteration e.g. during MD to output information -!> \param calculate_metric flag which determines if the coupling reliablity metric should be computed +!> \param calculate_metric flag which determines if the coupling reliability metric should be computed !> \param wnf_ovelap_method flag to enable the wavefunction overlap method for computing the coupling !> \param has_unit_metric flag to determine if the basis set has unit metric !> \param use_lowdin flag which determines if Lowdin orthogonalization is used to compute the coupling @@ -475,7 +475,7 @@ CONTAINS !> \param lowdin CDFT electronic couplings from Lowdin orthogonalization !> \param wfn CDFT electronic couplings from wavefunction overlap method !> \param nonortho CDFT electronic couplings (interaction energies) before orthogonalization -!> \param metric Reliablity metric for CDFT electronic couplings +!> \param metric Reliability metric for CDFT electronic couplings !> \param rotation CDFT electronic couplings using the weight function matrix for orthogonalization !> \param H The mixed CDFT Hamiltonian !> \param S The overlap matrix between CDFT states diff --git a/src/mixed_cdft_utils.F b/src/mixed_cdft_utils.F index 30194f8ca9..b845fd2644 100644 --- a/src/mixed_cdft_utils.F +++ b/src/mixed_cdft_utils.F @@ -743,7 +743,7 @@ CONTAINS fft_usage=.TRUE., ncommensurate=0, icommensurate=1, & blocked=do_pw_grid_blocked_false, rs_dims=mixed_rs_dims, & iounit=iounit) - ! Check if the layout was succesfully created + ! Check if the layout was successfully created IF (mixed_cdft%is_special) THEN IF (.NOT. pw_grid%para%rs_dims(2) /= 1) is_match = .FALSE. ELSE IF (mixed_cdft%is_pencil) THEN diff --git a/src/motion/bfgs_optimizer.F b/src/motion/bfgs_optimizer.F index dbc688d8d7..bdd589bee1 100644 --- a/src/motion/bfgs_optimizer.F +++ b/src/motion/bfgs_optimizer.F @@ -442,7 +442,7 @@ CONTAINS DO -! calculating Lamda +! calculating Lambda lp = 0.0_dp iref = 1 diff --git a/src/motion/cg_utils.F b/src/motion/cg_utils.F index 6c9755ba52..a02d0f4832 100644 --- a/src/motion/cg_utils.F +++ b/src/motion/cg_utils.F @@ -531,7 +531,7 @@ CONTAINS END SUBROUTINE linmin_gold ! ************************************************************************************************** -!> \brief Routine for intially bracketing a minimum based on the golden search +!> \brief Routine for initially bracketing a minimum based on the golden search !> minimum !> \param gopt_env ... !> \param ax ... diff --git a/src/motion/cp_lbfgs_optimizer_gopt.F b/src/motion/cp_lbfgs_optimizer_gopt.F index 391f25e7e7..86f398d70a 100644 --- a/src/motion/cp_lbfgs_optimizer_gopt.F +++ b/src/motion/cp_lbfgs_optimizer_gopt.F @@ -8,7 +8,7 @@ !> quasi-newton method. !> The process set up so that a master runs the real optimizer and the !> others help then to calculate the objective function. -!> The arguments for the objective function are physicaly present in +!> The arguments for the objective function are physically present in !> every processor (nedeed in the actual implementation of pao). !> In the future tha arguments themselves could be distributed. !> \par History @@ -58,7 +58,7 @@ MODULE cp_lbfgs_optimizer_gopt cp_opt_gopt_next, & cp_opt_gopt_stop - ! initalize the object + ! initialize the object INTERFACE cp_create MODULE PROCEDURE cp_opt_gopt_create END INTERFACE diff --git a/src/motion/dimer_types.F b/src/motion/dimer_types.F index 0a4e4b8b78..0858138bce 100644 --- a/src/motion/dimer_types.F +++ b/src/motion/dimer_types.F @@ -267,7 +267,7 @@ CONTAINS ! ************************************************************************************************** !> \brief Set parts of a given array vec to zero according to fixed atom constraints. !> When atoms are (partially) fixed then the relevant components of -!> nvec should be set to zero. Furthermore, the relevent components +!> nvec should be set to zero. Furthermore, the relevant components !> of the gradient in CG should also be set to zero. !> \param vec : vector to be modified !> \param subsys : subsys type object used by CP2k diff --git a/src/motion/helium_interactions.F b/src/motion/helium_interactions.F index 1d3aa38e08..691e5dd927 100644 --- a/src/motion/helium_interactions.F +++ b/src/motion/helium_interactions.F @@ -135,7 +135,7 @@ CONTAINS END DO kin = 1.5_dp*n/helium%tau - 0.5*kin/(b*helium%tau**2*helium%hb2m) -! TODO: move printing somwhere else ? +! TODO: move printing somewhere else ? ! print *,"POT = ",(pot/n+helium%e_corr)*kelvin,"K" ! print *,"INTERAC = ",interac*kelvin,"K" ! print *,"RMIN= ",rmin*angstrom,"A" @@ -254,7 +254,7 @@ CONTAINS DO jatom = 1, helium%atoms IF (jatom == helium%worm_atom_idx) CYCLE opatom = helium%iperm(jatom) - ! substract pair action for closed link + ! subtract pair action for closed link r(:) = helium%pos(:, iatom, 1) - helium%pos(:, jatom, 1) rp(:) = helium%pos(:, patom, helium%beads) - helium%pos(:, opatom, helium%beads) pairaction = pairaction - helium_eval_expansion(helium, r, rp, work3) @@ -269,7 +269,7 @@ CONTAINS ! go through all atoms DO jatom = 1, helium%atoms IF (jatom == helium%worm_atom_idx) CYCLE - ! substract pair action for closed link + ! subtract pair action for closed link r(:) = helium%pos(:, iatom, ibead) - helium%pos(:, jatom, ibead) rp(:) = helium%pos(:, iatom, ibead - 1) - helium%pos(:, jatom, ibead - 1) pairaction = pairaction - helium_eval_expansion(helium, r, rp, work3) diff --git a/src/motion/helium_io.F b/src/motion/helium_io.F index 03b0ca93d9..9aae641357 100644 --- a/src/motion/helium_io.F +++ b/src/motion/helium_io.F @@ -570,7 +570,7 @@ CONTAINS END SUBROUTINE helium_print_energy ! *************************************************************************** -!> \brief Print a 3D real vector accoring to printkey +!> \brief Print a 3D real vector according to printkey !> \param helium_env ... !> \param pkey ... !> \param DATA ... @@ -908,7 +908,7 @@ CONTAINS CALL reallocate(used_indices, 1, nused) used_indices(nused - SIZE(my_cycle) + 1:nused) = my_cycle(1:SIZE(my_cycle)) - ! select delimiters accoring to the cycle's winding state + ! select delimiters according to the cycle's winding state IF (helium_is_winding(helium_env(1)%helium, curat, helium_env(1)%helium%work, my_perm)) THEN left_delim = "[" right_delim = "]" @@ -1490,7 +1490,7 @@ CONTAINS !> \param helium_env ... !> \date 2011-06-21 !> \par History -!> 08.2015 cleaned code from unneded arrays +!> 08.2015 cleaned code from unneeded arrays !> 2016-07-14 Modified to work with independent helium_env [cschran] !> \author Lukasz Walewski ! ************************************************************************************************** @@ -1668,7 +1668,7 @@ CONTAINS END DO END DO END DO - ! some compilers write over the first entry on a line loosing all previous + ! some compilers write over the first entry on a line losing all previous ! values written on that line unless line terminator is written at the end ! so make sure that the last WRITE statement runs without ADVANCE='NO' ! (observed for ifort 14.0.1 and 14.0.2 but not for gfortran 4.8.2) diff --git a/src/motion/helium_methods.F b/src/motion/helium_methods.F index da524dd5c7..e26e26662b 100644 --- a/src/motion/helium_methods.F +++ b/src/motion/helium_methods.F @@ -994,7 +994,7 @@ CONTAINS !> \param helium_env ... !> \param pint_env ... !> \par History -!> removed refereces to pint_env_type data structure [lwalewski] +!> removed references to pint_env_type data structure [lwalewski] !> 2009-11-10 init/restore coords, perm, RNG and forces [lwalewski] !> 2016-07-14 Modified to work with independent helium_env [cschran] !> \author hforbert @@ -1178,7 +1178,7 @@ CONTAINS !> \date 2009-11-09 !> \par History !> 2016-07-14 Modified to work with independent helium_env [cschran] -!> 2018-04-30 Usefull initialization for droplets [fuhl] +!> 2018-04-30 Useful initialization for droplets [fuhl] !> \author Lukasz Walewski ! ************************************************************************************************** SUBROUTINE helium_coord_init(helium_env, initkT, solute_radius) @@ -1429,7 +1429,7 @@ CONTAINS !> \param helium_env ... !> \date 2009-11-09 !> \par History -!> 2010-07-22 accomodate additional cpus in the runtime wrt the +!> 2010-07-22 accommodate additional cpus in the runtime wrt the !> restart [lwalewski] !> 2016-07-14 Modified to work with independent helium_env !> [cschran] @@ -1625,11 +1625,11 @@ CONTAINS END SUBROUTINE helium_perm_init ! *************************************************************************** -!> \brief Restore permutation state from the input structre. +!> \brief Restore permutation state from the input structure. !> \param helium_env ... !> \date 2009-11-05 !> \par History -!> 2010-07-22 accomodate additional cpus in the runtime wrt the +!> 2010-07-22 accommodate additional cpus in the runtime wrt the !> restart [lwalewski] !> 2016-07-14 Modified to work with independent helium_env [cschran] !> \author Lukasz Walewski @@ -2139,7 +2139,7 @@ CONTAINS ! use the droplet radius IF (helium%solute_present .AND. .NOT. helium%periodic) THEN ! COM of solute is used as center of the box. - ! Therfore distances became larger then droplet_radius + ! Therefore distances became larger then droplet_radius ! when parts of the solute are on opposite site of ! COM and helium. ! Use two times droplet_radius for security: diff --git a/src/motion/helium_sampling.F b/src/motion/helium_sampling.F index f161acefd2..fe17f7b8e9 100644 --- a/src/motion/helium_sampling.F +++ b/src/motion/helium_sampling.F @@ -224,7 +224,7 @@ CONTAINS DO irot = 1, helium_env(k)%helium%iter_rot ! rotate helium beads in imaginary time at random, store current - ! 'rotation state' in helium%relrot wich is within (0, helium%beads-1) + ! 'rotation state' in helium%relrot which is within (0, helium%beads-1) ! (this is needed to sample different fragments of the permutation ! paths in try_permutations) rnd = helium_env(k)%helium%rng_stream_uniform%next() diff --git a/src/motion/helium_worm.F b/src/motion/helium_worm.F index b0c870ffa0..e57d4e8c23 100644 --- a/src/motion/helium_worm.F +++ b/src/motion/helium_worm.F @@ -237,7 +237,7 @@ CONTAINS nstagatt = nstagatt + 1 nstagacc = nstagacc + ac ELSE - ! this must not occour + ! this must not occur CPABORT("Undefined move selected in helium worm sampling!") END IF @@ -636,7 +636,7 @@ CONTAINS ! opatom is the atom in front of the first bead of the second atom opatom = helium%iperm(ia) ! if not in cycle, compute pair action - ! substract pair action for closed link + ! subtract pair action for closed link r(:) = pos(:, helium%worm_atom_idx, 1) - pos(:, ia, 1) rp(:) = pos(:, patom, helium%beads) - pos(:, opatom, helium%beads) partaction = partaction - helium_eval_expansion(helium, r, rp, work3) @@ -661,7 +661,7 @@ CONTAINS END DO IF (incycle) CYCLE ! if not in cycle, compute pair action - ! substract pair action for closed link + ! subtract pair action for closed link r(:) = pos(:, helium%worm_atom_idx, wbead) - pos(:, ia, wbead) rp(:) = pos(:, helium%worm_atom_idx, wbead - 1) - pos(:, ia, wbead - 1) partaction = partaction - helium_eval_expansion(helium, r, rp, work3) @@ -688,7 +688,7 @@ CONTAINS ia = helium%permutation(iatom) DO WHILE (ia /= iatom) opatom = helium%iperm(ia) - ! substract pair action for closed link + ! subtract pair action for closed link r(:) = pos(:, helium%worm_atom_idx, 1) - pos(:, ia, 1) rp(:) = pos(:, patom, helium%beads) - pos(:, opatom, helium%beads) partaction = partaction - helium_eval_expansion(helium, r, rp, work3) @@ -711,7 +711,7 @@ CONTAINS ! go through all other atoms, not in the exchange cycle, and correct pair action ia = helium%permutation(iatom) DO WHILE (ia /= iatom) - ! substract pair action for closed link + ! subtract pair action for closed link r(:) = pos(:, helium%worm_atom_idx, wbead) - pos(:, ia, wbead) rp(:) = pos(:, helium%worm_atom_idx, wbead - 1) - pos(:, ia, wbead - 1) partaction = partaction - helium_eval_expansion(helium, r, rp, work3) @@ -950,7 +950,7 @@ CONTAINS ((helium%worm_bead_idx > startbead) .OR. & (helium%worm_bead_idx <= endbead))) IF (worm_overlap) THEN - ! if in addition the worm end is IN the reconstructed section reject imediately + ! if in addition the worm end is IN the reconstructed section reject immediately IF (((helium%worm_atom_idx == startatom) .AND. (helium%worm_bead_idx >= startbead)) .OR. & ((helium%worm_atom_idx == endatom) .AND. (helium%worm_bead_idx <= endbead))) THEN ac = 0 @@ -988,7 +988,7 @@ CONTAINS helium%work(:, startatom, ibead) = newsection(:, jbead) jbead = jbead + 1 END DO - ! transfer the rest of the beads to coordinates of endatom if neccessary + ! transfer the rest of the beads to coordinates of endatom if necessary IF (helium%beads < startbead + l) THEN DO ibead = 1, endbead - 1 helium%work(:, endatom, ibead) = newsection(:, jbead) @@ -1033,7 +1033,7 @@ CONTAINS helium%work(:, startatom, ibead) = helium%pos(:, startatom, ibead) jbead = jbead + 1 END DO - ! transfer the rest of the beads to coordinates of endatom if neccessary + ! transfer the rest of the beads to coordinates of endatom if necessary IF (helium%beads < startbead + l) THEN DO ibead = 1, endbead - 1 helium%work(:, endatom, ibead) = helium%pos(:, endatom, ibead) @@ -1101,7 +1101,7 @@ CONTAINS helium%work(:, startatom, ibead) = helium%pos(:, startatom, ibead) jbead = jbead + 1 END DO - ! transfer the rest of the beads to coordinates of endatom if neccessary + ! transfer the rest of the beads to coordinates of endatom if necessary IF (helium%beads < startbead + l) THEN DO ibead = 1, endbead - 1 helium%work(:, endatom, ibead) = helium%pos(:, endatom, ibead) @@ -1121,7 +1121,7 @@ CONTAINS helium%pos(:, startatom, ibead) = helium%work(:, startatom, ibead) jbead = jbead + 1 END DO - ! transfer the rest of the beads to coordinates of endatom if neccessary + ! transfer the rest of the beads to coordinates of endatom if necessary IF (helium%beads < startbead + l) THEN DO ibead = 1, endbead - 1 helium%pos(:, endatom, ibead) = helium%work(:, endatom, ibead) @@ -2798,7 +2798,7 @@ CONTAINS ! the worm gap and due to primitive coupling no cross bead terms are considered sold = sold + worm_path_inter_action(pint_env, helium, helium%pos, & bstartatom, startbead, fendatom, endbead) - ! compute potential of old and new head here (only once, as later only a rescaling is neccessary) + ! compute potential of old and new head here (only once, as later only a rescaling is necessary) CALL helium_bead_solute_e_f(pint_env, helium, & fstartatom, startbead, helium%worm_xtra_bead, & energy=oldheadpotential) diff --git a/src/motion/input_cp2k_restarts.F b/src/motion/input_cp2k_restarts.F index 9ce782002c..203f5b776e 100644 --- a/src/motion/input_cp2k_restarts.F +++ b/src/motion/input_cp2k_restarts.F @@ -918,7 +918,7 @@ CONTAINS ! allocate memory for COORDs and VELOCITYs if the BEADS section was not ! explicitly given in the input (this is actually done only once since - ! after section_vals_add_values section becomes explict) + ! after section_vals_add_values section becomes explicit) NULLIFY (tmpsec) tmpsec => section_vals_get_subs_vals(pint_section, "BEADS") CALL section_vals_get(tmpsec, explicit=explicit) @@ -959,7 +959,7 @@ CONTAINS ! allocate memory for COORDs and VELOCITYs if the NOSE section was not ! explicitly given in the input (this is actually done only once since - ! after section_vals_add_values section becomes explict) + ! after section_vals_add_values section becomes explicit) NULLIFY (tmpsec) tmpsec => section_vals_get_subs_vals(pint_section, "NOSE") CALL section_vals_get(tmpsec, explicit=explicit) diff --git a/src/motion/integrator.F b/src/motion/integrator.F index 2b4f6487ed..043827ebb1 100644 --- a/src/motion/integrator.F +++ b/src/motion/integrator.F @@ -208,7 +208,7 @@ CONTAINS ! Allocate the temperature dependent variance (var_w) of the ! random variable for each atom. It may be different for different - ! atoms because of the possiblity of Langevin regions, and var_w + ! atoms because of the possibility of Langevin regions, and var_w ! for each region should depend on the temperature defined in the ! region ! RZK explains: sigma is the variance of the Wiener process associated diff --git a/src/motion/integrator_utils.F b/src/motion/integrator_utils.F index 63bdd6ab97..f7edc41e3b 100644 --- a/src/motion/integrator_utils.F +++ b/src/motion/integrator_utils.F @@ -1656,7 +1656,7 @@ CONTAINS END SUBROUTINE variable_timestep ! ************************************************************************************************** -!> \brief Repeat the first step of velocity verlet witht the rescaled time step +!> \brief Repeat the first step of velocity verlet with the rescaled time step !> \param tmp ... !> \param dt ... !> \param simpar ... diff --git a/src/motion/mc/mc_control.F b/src/motion/mc/mc_control.F index 4b1e9a3504..d456b7760d 100644 --- a/src/motion/mc/mc_control.F +++ b/src/motion/mc/mc_control.F @@ -278,7 +278,7 @@ CONTAINS ENDIF ENDIF - ! allocate the array holding the coordiantes, and read in the coordiantes, + ! allocate the array holding the coordinates, and read in the coordinates, ! and write the dat file so we can make a new force_env IF (SUM(nchains(:)) == 0) THEN ALLOCATE (r(3, nunits(1))) diff --git a/src/motion/mc/mc_coordinates.F b/src/motion/mc/mc_coordinates.F index 732c80efdd..9fc8f2682a 100644 --- a/src/motion/mc/mc_coordinates.F +++ b/src/motion/mc/mc_coordinates.F @@ -176,7 +176,7 @@ CONTAINS ! ************************************************************************************************** !> \brief calculates the center of mass of a given molecule -!> \param coordinates the coordiantes of the atoms in the molecule +!> \param coordinates the coordinates of the atoms in the molecule !> \param natom the number of atoms in the molecule !> \param center_of_mass the coordinates of the center of mass !> \param mass the mass of the atoms in the molecule @@ -222,7 +222,7 @@ CONTAINS ! ************************************************************************************************** !> \brief folds all the coordinates into the center simulation box using !> a center of mass cutoff -!> \param coordinates the coordiantes of the atoms in the system +!> \param coordinates the coordinates of the atoms in the system !> \param nchains_tot the total number of molecules in the box !> \param mol_type an array that indicates the type of every molecule in the box !> \param mass the mass of every atom for all molecule types @@ -298,7 +298,7 @@ CONTAINS !> \param mass the mass for every interaction site of every molecule type !> \param loverlap the flag that indicates if all of the configs have an !> atomic overlap -!> \param choosen_energy the energy of the choosen config +!> \param choosen_energy the energy of the chosen config !> \param old_energy the energy that we subtract from all of the trial !> energies to prevent numerical overflows !> \param ionode indicates if we're on the main CPU @@ -587,7 +587,7 @@ CONTAINS RETURN ENDIF -! make sure a configuration was choosen +! make sure a configuration was chosen IF (choosen == 0) & CPABORT('CBMC swap move failed to select config') @@ -704,10 +704,10 @@ CONTAINS !> \brief selects a molecule at random to perform a MC move on...you can specify !> the box the molecule should be in, its type, both, or neither !> \param mc_molecule_info the structure that contains some global molecule data -!> \param start_atom the number of the first atom in the choosen molecule in relation +!> \param start_atom the number of the first atom in the chosen molecule in relation !> to the force_env it's in -!> \param box_number the box the choosen molecule is in -!> \param molecule_type the type of molecule the choosen molecule is +!> \param box_number the box the chosen molecule is in +!> \param molecule_type the type of molecule the chosen molecule is !> \param rng_stream the stream we pull random numbers from !> \param box if present, tells the routine which box to grab a molecule from !> \param molecule_type_old if present, tells the routine which molecule type to select from @@ -1064,7 +1064,7 @@ CONTAINS counter = 0 -! Allocating the size of matrix and decison matrix +! Allocating the size of matrix and decision matrix ALLOCATE (clusmat(nend), decision(nend)) !Initialize diff --git a/src/motion/mc/mc_ensembles.F b/src/motion/mc/mc_ensembles.F index a6b0e5384a..6feab5141b 100644 --- a/src/motion/mc/mc_ensembles.F +++ b/src/motion/mc/mc_ensembles.F @@ -1041,7 +1041,7 @@ CONTAINS IF (iw > 0) THEN WRITE (iw, *) '!!!!!!! We have an energy problem. !!!!!!!!' WRITE (iw, '(A,T64,F16.10)') 'Final Energy = ', test_energy - WRITE (iw, '(A,T64,F16.10)') 'Inital Energy+energy_check=', & + WRITE (iw, '(A,T64,F16.10)') 'Initial Energy+energy_check=', & initial_energy(ibox) + energy_check(ibox) WRITE (iw, *) 'Box ', ibox WRITE (iw, *) 'nchains ', nchains(:, ibox) diff --git a/src/motion/mc/mc_ge_moves.F b/src/motion/mc/mc_ge_moves.F index 3b57927865..ecce5d9712 100644 --- a/src/motion/mc/mc_ge_moves.F +++ b/src/motion/mc/mc_ge_moves.F @@ -868,7 +868,7 @@ CONTAINS RETURN ENDIF -! broadcast the choosen coordiantes to all processors +! broadcast the chosen coordinates to all processors CALL force_env_get(test_env(insert_box)%force_env, & subsys=insert_sys) @@ -1040,7 +1040,7 @@ CONTAINS ENDDO -! change particle numbers...basically destory the old mc_molecule_info and attach +! change particle numbers...basically destroy the old mc_molecule_info and attach ! the new stuff to the mc_pars ! figure out the molecule information for the new environments CALL mc_molecule_info_destroy(mc_molecule_info) @@ -1228,7 +1228,7 @@ CONTAINS DO ibox = 1, 2 -! save the old coordiantes +! save the old coordinates DO iatom = 1, nunits_tot(ibox) r(1:3, iatom, ibox) = particles_old(ibox)%list%els(iatom)%r(1:3) ENDDO @@ -1391,7 +1391,7 @@ CONTAINS old_energy(ibox)) old_energy(ibox) = new_energy(ibox) -! and the new "old" coordiantes +! and the new "old" coordinates DO iatom = 1, nunits_tot(ibox) r_old(1:3, iatom, ibox) = & particles_old(ibox)%list%els(iatom)%r(1:3) diff --git a/src/motion/mc/mc_misc.F b/src/motion/mc/mc_misc.F index d9dd1bcda4..0c1b326312 100644 --- a/src/motion/mc/mc_misc.F +++ b/src/motion/mc/mc_misc.F @@ -104,7 +104,7 @@ CONTAINS !> \param energy_check the sum of the energy changes of each move !> \param initial_energy the initial unbiased energy of the system !> \param final_energy the final unbiased energy of the system -!> \param averages the structure that holds computed average properites for +!> \param averages the structure that holds computed average properties for !> the simulation !> !> Only use in serial. @@ -303,7 +303,7 @@ CONTAINS REAL(moves%empty, dp)/ & REAL(moves%swap%attempts, dp)*100.0E0_dp WRITE (iw, '(A,T43,A)') " Growths", & - "Attempted Sucessful Percent" + "Attempted Successful Percent" WRITE (iw, '(T46,I6,9X,I6,7X,F7.3)') & moves%swap%attempts, & moves%grown, & @@ -368,7 +368,7 @@ CONTAINS THEN WRITE (iw, *) '!!!!!!! We have an energy problem. !!!!!!!!' WRITE (iw, '(A,T64,F16.10)') 'Final Energy = ', final_energy - WRITE (iw, '(A,T64,F16.10)') 'Inital Energy + energy_check =', & + WRITE (iw, '(A,T64,F16.10)') 'Initial Energy + energy_check =', & initial_energy + energy_check ENDIF WRITE (iw, '(A,A)') '****************************************************', & @@ -446,7 +446,7 @@ CONTAINS !> assumptions than before. !> !> box_length and coordinates should be passed in a.u. -!> \param coordinates the coordiantes of the atoms in the force_env (a.u.) +!> \param coordinates the coordinates of the atoms in the force_env (a.u.) !> \param atom_names ... !> \param nunits_tot the total number of atoms !> \param box_length the length of all sides of the simulation box (angstrom) diff --git a/src/motion/mc/mc_moves.F b/src/motion/mc/mc_moves.F index 230b179a46..41f20f3063 100644 --- a/src/motion/mc/mc_moves.F +++ b/src/motion/mc/mc_moves.F @@ -81,7 +81,7 @@ CONTAINS !> atom=(0,0,1) !> \param current_atom the atom whose connections we're looking at !> \param avoid_atom the atom whose direction the search is not supposed to go -!> \param connectivity an array telling us the neigbors of all atoms +!> \param connectivity an array telling us the neighbors of all atoms !> \param atom the array that tells us if one can get to a given atom by !> starting at current_atom and not going through avoid_atom...0 is no, !> 1 is yes @@ -1038,7 +1038,7 @@ CONTAINS old_cell_length(2) = abc(2) old_cell_length(3) = abc(3) -! save the old coordiantes +! save the old coordinates DO iatom = 1, nunits_tot(box_number) r(1:3, iatom) = particles_old%els(iatom)%r(1:3) ENDDO @@ -1926,7 +1926,7 @@ CONTAINS !> be null if lbias=.false. in mc_par) !> \param moves the structure that keeps track of how many moves have been !> accepted/rejected -!> \param energy_check the running energy difference between now and the inital +!> \param energy_check the running energy difference between now and the initial !> energy !> \param r_old the coordinates of force_env before the move !> \param old_energy the energy of the force_env before the move diff --git a/src/motion/mc/mc_types.F b/src/motion/mc/mc_types.F index 36c4520af9..b82b42adec 100644 --- a/src/motion/mc/mc_types.F +++ b/src/motion/mc/mc_types.F @@ -1068,7 +1068,7 @@ CONTAINS 'Could not find &CELL section in the input file. Or could not find the ABC line after it.') ENDIF -! now we need all the MOL_SET NMOLS indicies +! now we need all the MOL_SET NMOLS indices IF (.NOT. lhmc) THEN irep = 0 nstart = 1 diff --git a/src/motion/mc/tamc_run.F b/src/motion/mc/tamc_run.F index 4b956419f3..76f15f87fe 100644 --- a/src/motion/mc/tamc_run.F +++ b/src/motion/mc/tamc_run.F @@ -316,7 +316,7 @@ CONTAINS rng_stream_mc = rng_stream_type(name="Random numbers for monte carlo acc/rej", & distribution_type=UNIFORM) ! ENDIF -!!!!! this shoudl go in a routine hmc_read +!!!!! this should go in a routine hmc_read NULLIFY (mc_section) ALLOCATE (mc_par) diff --git a/src/motion/md_energies.F b/src/motion/md_energies.F index 84e3c8a684..004455a15b 100644 --- a/src/motion/md_energies.F +++ b/src/motion/md_energies.F @@ -389,14 +389,14 @@ CONTAINS cell_angle, itimes, dt, time, used_time, averages, econs, pv_scalar, pv_xx, & hugoniot, nat, init, logger, motion_section, my_pos, my_act) - ! Real Ouput driven by the PRINT sections + ! Real Output driven by the PRINT sections IF ((.NOT. init) .OR. (itimes == 0) .OR. simpar%ensemble == reftraj_ensemble) THEN ! Print Energy ene = cp_print_key_unit_nr(logger, motion_section, "MD%PRINT%ENERGY", & extension=".ener", file_position=my_pos, file_action=my_act, is_new_file=new_file) IF (ene > 0) THEN IF (new_file) THEN - ! Please change also the corresponding format explaination below + ! Please change also the corresponding format explanation below ! keep the constant of motion the true constant of motion ! WRITE (ene, '("#",5X,A,10X,A,8X,A,10X,A,12X,A,2(8X,A))') "Step Nr.", "Time[fs]", "Kin.[a.u.]", "Temp[K]", & "Pot.[a.u.]", "Cons Qty[a.u.]", "UsedTime[s]" diff --git a/src/motion/md_vel_utils.F b/src/motion/md_vel_utils.F index 9b9d27f214..9a51187666 100644 --- a/src/motion/md_vel_utils.F +++ b/src/motion/md_vel_utils.F @@ -1110,7 +1110,7 @@ CONTAINS INTEGER :: imode, ind res = 0.0_dp - ! assuming the eigenvalues are sorted in accending order, the + ! assuming the eigenvalues are sorted in ascending order, the ! first three modes are acoustic with zero frequencies. These are ! excluded from considerations, and should have been reflected in ! the calculation of scale outside this function @@ -1169,7 +1169,7 @@ CONTAINS INTEGER :: imode, ind res = 0.0_dp - ! assuming the eigenvalues are sorted in accending order, the + ! assuming the eigenvalues are sorted in ascending order, the ! first three modes are acoustic with zero frequencies. These are ! excluded from considerations, and should have been reflected in ! the calculation of scale outside this function diff --git a/src/motion/mdctrl_methods.F b/src/motion/mdctrl_methods.F index 52780a3551..ac2d8c5496 100644 --- a/src/motion/mdctrl_methods.F +++ b/src/motion/mdctrl_methods.F @@ -6,7 +6,7 @@ ! ************************************************************************************************** !> \brief A common interface (wrapper) for a callback into the md_run loop. !> Currently this is only used by the glbopt machinery, but its meant -!> to be extended if others need to controll the md_run loop, too. +!> to be extended if others need to control the md_run loop, too. !> !> \par History !> 11.2012 created [Ole] diff --git a/src/motion/neb_methods.F b/src/motion/neb_methods.F index f45b177f6c..f1edb86ad6 100644 --- a/src/motion/neb_methods.F +++ b/src/motion/neb_methods.F @@ -153,7 +153,7 @@ CONTAINS neb_env%nsize_int = number_of_colvar(f_env%force_env) check = (neb_env%nsize_xyz >= neb_env%nsize_int) CPASSERT(check) - ! Check that teh used colvar are uniquely determined + ! Check that the used colvar are uniquely determined check = (number_of_colvar(f_env%force_env) == & number_of_colvar(f_env%force_env, unique=.TRUE.)) CPASSERT(check) diff --git a/src/motion/neb_opt_utils.F b/src/motion/neb_opt_utils.F index 14889f585c..b710db7b75 100644 --- a/src/motion/neb_opt_utils.F +++ b/src/motion/neb_opt_utils.F @@ -44,7 +44,7 @@ MODULE neb_opt_utils CONTAINS ! ************************************************************************************************** -!> \brief Performes few basic operations for the NEB DIIS optimization +!> \brief Performs few basic operations for the NEB DIIS optimization !> \param apply_diis ... !> \param n_diis ... !> \param err ... diff --git a/src/motion/pint_io.F b/src/motion/pint_io.F index 3d38776700..e675c85d21 100644 --- a/src/motion/pint_io.F +++ b/src/motion/pint_io.F @@ -524,7 +524,7 @@ CONTAINS ! cp_print_key_unit_nr returns -1 on nodes other than logger%para_env%ionode IF (unit_nr > 0) THEN - ! please keep the format explaination up to date + ! please keep the format explanation up to date ! keep the constant of motion the true constant of motion ! IF (file_is_new) THEN WRITE (unit_nr, "(A8,1X,A12,1X,5(A20,1X),A12)") & @@ -607,7 +607,7 @@ CONTAINS ! cp_print_key_unit_nr returns -1 on nodes other than logger%para_env%ionode IF (unit_nr > 0) THEN - ! please keep the format explaination up to date + ! please keep the format explanation up to date ! keep the constant of motion the true constant of motion ! IF (file_is_new) THEN WRITE (unit_nr, "(A8,1X,A12,1X,2(A25,1X))") & diff --git a/src/motion/pint_methods.F b/src/motion/pint_methods.F index ce04464d28..ecc8632eff 100644 --- a/src/motion/pint_methods.F +++ b/src/motion/pint_methods.F @@ -540,32 +540,32 @@ CONTAINS CALL section_vals_val_get(pint_section, "HARM_INT", i_val=pint_env%harm_integrator) IF (pint_env%harm_integrator == integrate_exact) THEN IF (pint_env%pimd_thermostat == thermostat_nose) THEN - WRITE (UNIT=msg, FMT=*) "PINT WARNING| Nose Thermostat only avaliable in "// & + WRITE (UNIT=msg, FMT=*) "PINT WARNING| Nose Thermostat only available in "// & "the numeric harmonic integrator. Switching to numeric harmonic integrator." CPWARN(msg) pint_env%harm_integrator = integrate_numeric END IF IF (pint_env%pimd_thermostat == thermostat_gle) THEN - WRITE (UNIT=msg, FMT=*) "PINT WARNING| GLE Thermostat only avaliable in "// & + WRITE (UNIT=msg, FMT=*) "PINT WARNING| GLE Thermostat only available in "// & "the numeric harmonic integrator. Switching to numeric harmonic integrator." CPWARN(msg) pint_env%harm_integrator = integrate_numeric END IF ELSE IF (pint_env%harm_integrator == integrate_numeric) THEN IF (pint_env%pimd_thermostat == thermostat_pile) THEN - WRITE (UNIT=msg, FMT=*) "PINT WARNING| PILE Thermostat only avaliable in "// & + WRITE (UNIT=msg, FMT=*) "PINT WARNING| PILE Thermostat only available in "// & "the exact harmonic integrator. Switching to exact harmonic integrator." CPWARN(msg) pint_env%harm_integrator = integrate_exact END IF IF (pint_env%pimd_thermostat == thermostat_piglet) THEN - WRITE (UNIT=msg, FMT=*) "PINT WARNING| PIGLET Thermostat only avaliable in "// & + WRITE (UNIT=msg, FMT=*) "PINT WARNING| PIGLET Thermostat only available in "// & "the exact harmonic integrator. Switching to exact harmonic integrator." CPWARN(msg) pint_env%harm_integrator = integrate_exact END IF IF (pint_env%pimd_thermostat == thermostat_qtb) THEN - WRITE (UNIT=msg, FMT=*) "PINT WARNING| QTB Thermostat only avaliable in "// & + WRITE (UNIT=msg, FMT=*) "PINT WARNING| QTB Thermostat only available in "// & "the exact harmonic integrator. Switching to exact harmonic integrator." CPWARN(msg) pint_env%harm_integrator = integrate_exact @@ -966,7 +966,7 @@ CONTAINS CASE (solute_with_helium_mid) CALL pint_create(pint_env, input, input_declaration, para_env) - ! init pint wihtout helium forces (they are not yet initialized) + ! init pint without helium forces (they are not yet initialized) CALL pint_init(pint_env) ! init helium with solute's positions (they are already initialized) CALL helium_create(helium_env, input, solute=pint_env) @@ -1377,7 +1377,7 @@ CONTAINS END DO END DO - ! add random component to the centroid velocity if requsted + ! add random component to the centroid velocity if requested done_sped = .FALSE. CALL section_vals_val_get(pint_env%input, & "MOTION%PINT%INIT%CENTROID_SPEED", & diff --git a/src/motion/pint_piglet.F b/src/motion/pint_piglet.F index 037707fe95..f0f9a1b989 100644 --- a/src/motion/pint_piglet.F +++ b/src/motion/pint_piglet.F @@ -396,7 +396,7 @@ CONTAINS piglet_therm%temp2(1, 1), & ! temp2 matrix piglet_therm%nsp1, & ! leading dimension of temp2 0.0_dp, & ! scaling of added matrix smalls - piglet_therm%temp1(1, 1), & ! firts element of result matrix + piglet_therm%temp1(1, 1), & ! first element of result matrix piglet_therm%nsp1) ! leading dimension of result matrix DO idim = 1, piglet_therm%ndim diff --git a/src/motion/pint_qtb.F b/src/motion/pint_qtb.F index de0854109f..e73bf95f6d 100644 --- a/src/motion/pint_qtb.F +++ b/src/motion/pint_qtb.F @@ -722,7 +722,7 @@ CONTAINS fp(j) = aa*x1 + bb ELSE IF (k <= 0) THEN CALL pint_write_line("QTB| error in fp computation x < xmin") - CPABORT("Error in fp computation (x < xmin) in intialization of QTB random forces") + CPABORT("Error in fp computation (x < xmin) in initialization of QTB random forces") ELSE xx = xmin + (k - 1)*dx IF (x1 > xx) THEN diff --git a/src/motion/pint_staging.F b/src/motion/pint_staging.F index 5760ea0329..046f702f56 100644 --- a/src/motion/pint_staging.F +++ b/src/motion/pint_staging.F @@ -331,7 +331,7 @@ CONTAINS DO ist = 1, staging_env%nseg iii(ist) = (ist - 1)*staging_env%j + 1 ! first el - jjj(ist) = iii(ist) + staging_env%j ! next fisrt (pbc) + jjj(ist) = iii(ist) + staging_env%j ! next first (pbc) kkk(ist) = iii(ist) - staging_env%j ! prev first el (pbc) END DO jjj(staging_env%nseg) = 1 diff --git a/src/motion/pint_types.F b/src/motion/pint_types.F index 40c4008e40..c5bfadc6ca 100644 --- a/src/motion/pint_types.F +++ b/src/motion/pint_types.F @@ -60,7 +60,7 @@ MODULE pint_types !> \param beta 1/kT (physical temperature) !> \param dt time step for dynamic !> \param e_pot_h potential energy in harmonic springs - !> \param e_kin_beads (fictious) kinetic energy of the beads + !> \param e_kin_beads (fictitious) kinetic energy of the beads !> \param e_pot_t potential energy of thermostats !> \param e_kin_t kinetic energy of thermostats !> \param energy - energy contributions updated every step REAL(e_num_ids) @@ -77,7 +77,7 @@ MODULE pint_types !> \param v array with real space velocities !> \param f array with real space forces !> \param mass_beads masses of the beads for harmonic forces (harmonic mass) - !> \param mass_fict fictious mass of the beads for dynamics (kinetic mass) + !> \param mass_fict fictitious mass of the beads for dynamics (kinetic mass) !> \param ux array with transformed space coordinates (P, 3*N) !> \param uv array with transformed velocities !> \param uv_t array with temporary transformed velocities diff --git a/src/motion/rt_propagation.F b/src/motion/rt_propagation.F index 0cba8c41c5..ce4f685d20 100644 --- a/src/motion/rt_propagation.F +++ b/src/motion/rt_propagation.F @@ -254,7 +254,7 @@ CONTAINS END SUBROUTINE init_propagation_run ! ************************************************************************************************** -!> \brief performes the real RTP run, gets information from MD section +!> \brief performs the real RTP run, gets information from MD section !> uses MD as iteration level !> \param qs_env ... !> \param force_env ... diff --git a/src/motion/thermostat/extended_system_init.F b/src/motion/thermostat/extended_system_init.F index 42954ffbe2..7c0d6d9888 100644 --- a/src/motion/thermostat/extended_system_init.F +++ b/src/motion/thermostat/extended_system_init.F @@ -912,7 +912,7 @@ CONTAINS IF (debug_isotropic_limit) THEN npt(j, i)%v = 0.0_dp npt(i, j)%v = 0.0_dp - WRITE (*, *) 'DEBUG ISOTROPIC LIMIT| INTIAL v_eps', npt(j, i)%v + WRITE (*, *) 'DEBUG ISOTROPIC LIMIT| INITIAL v_eps', npt(j, i)%v END IF END DO END DO diff --git a/src/motion/vibrational_analysis.F b/src/motion/vibrational_analysis.F index d4945fb9b4..86f7b9aadb 100644 --- a/src/motion/vibrational_analysis.F +++ b/src/motion/vibrational_analysis.F @@ -141,7 +141,7 @@ CONTAINS "PROGRAM_RUN_INFO", & extension=".vibLog") ! for output of cartesian frequencies and eigenvectors of the - ! Hessian that can be used for initialisation of MD caclulations + ! Hessian that can be used for initialisation of MD calculations output_unit_eig = cp_print_key_unit_nr(logger, & print_section, & "CARTESIAN_EIGS", & @@ -852,7 +852,7 @@ CONTAINS tran_enthalpy = 2.5_dp*n_avogadro*boltzmann*temp tran_cv = 2.5_dp*n_avogadro*boltzmann -! VIBRATIONAL: Partition fuction and Entropy +! VIBRATIONAL: Partition function and Entropy vib_part_func = 1.0_dp vib_energy = 0.0_dp vib_entropy = 0.0_dp diff --git a/src/mp2.F b/src/mp2.F index 48813464e7..4195b5f33d 100644 --- a/src/mp2.F +++ b/src/mp2.F @@ -4,7 +4,7 @@ !--------------------------------------------------------------------------------------------------! ! ************************************************************************************************** -!> \brief Rountines to calculate MP2 energy +!> \brief Routines to calculate MP2 energy !> \par History !> 05.2011 created [Mauro Del Ben] !> \author Mauro Del Ben diff --git a/src/mp2_cphf.F b/src/mp2_cphf.F index c8d404a721..77206d37f4 100644 --- a/src/mp2_cphf.F +++ b/src/mp2_cphf.F @@ -4,7 +4,7 @@ !--------------------------------------------------------------------------------------------------! ! ************************************************************************************************** -!> \brief Rountines to calculate CPHF like update and solve Z-vector equation +!> \brief Routines to calculate CPHF like update and solve Z-vector equation !> for MP2 gradients (only GPW) !> \par History !> 11.2013 created [Mauro Del Ben] @@ -798,7 +798,7 @@ CONTAINS IF (use_virial) THEN ! update virial if necessary with the volume term - ! first create pw auxilliary stuff + ! first create pw auxiliary stuff CALL timeset(routineN//"_Virial", handle2) NULLIFY (temp_pw_g%pw) CALL pw_pool_create_pw(auxbas_pw_pool, temp_pw_g%pw, & @@ -1255,7 +1255,7 @@ CONTAINS ! transform to MO basis, here we always sum the result into the input matrix SELECT CASE (transf_type_out) ! In alpha-beta case the density is contracted with the orbitals of different - ! spin. Thus, there's branching at forward trasform and no branching here, + ! spin. Thus, there's branching at forward transform and no branching here, ! at back transform. CASE (1) ! occ-virt block diff --git a/src/mp2_direct_method.F b/src/mp2_direct_method.F index 1735a609f3..015e1eced4 100644 --- a/src/mp2_direct_method.F +++ b/src/mp2_direct_method.F @@ -4,7 +4,7 @@ !--------------------------------------------------------------------------------------------------! ! ************************************************************************************************** -!> \brief Rountines to calculate MP2 energy +!> \brief Routines to calculate MP2 energy !> \par History !> 06.2011 created [Mauro Del Ben] !> \author Mauro Del Ben diff --git a/src/mp2_laplace.F b/src/mp2_laplace.F index 6cfca642bc..894a093ffd 100644 --- a/src/mp2_laplace.F +++ b/src/mp2_laplace.F @@ -4,7 +4,7 @@ !--------------------------------------------------------------------------------------------------! ! ************************************************************************************************** -!> \brief Rountines to calculate MP2 energy with laplace approach +!> \brief Routines to calculate MP2 energy with laplace approach !> \par History !> 11.2012 created [Mauro Del Ben] ! ************************************************************************************************** diff --git a/src/mp2_optimize_ri_basis.F b/src/mp2_optimize_ri_basis.F index f9b1916f1e..3ef1852dea 100644 --- a/src/mp2_optimize_ri_basis.F +++ b/src/mp2_optimize_ri_basis.F @@ -308,7 +308,7 @@ CONTAINS hessin(i, i) = 1.0_dp END DO - ! initialize trasformation function + ! initialize transformation function ALLOCATE (lower_B(ndof)) lower_B = 0.0_dp ALLOCATE (max_dev(ndof)) diff --git a/src/mp2_ri_grad.F b/src/mp2_ri_grad.F index 7ccfb0c8b4..91d799875d 100644 --- a/src/mp2_ri_grad.F +++ b/src/mp2_ri_grad.F @@ -4,7 +4,7 @@ !--------------------------------------------------------------------------------------------------! ! ************************************************************************************************** -!> \brief Rountines to calculate gradients of RI-GPW-MP2 energy using pw +!> \brief Routines to calculate gradients of RI-GPW-MP2 energy using pw !> \par History !> 10.2013 created [Mauro Del Ben] ! ************************************************************************************************** @@ -253,7 +253,7 @@ CONTAINS ENDIF CALL mp_sum(G_PQ_local, para_env_sub%group) - ! deallocate here PQ_half, maybe usefull in the future + ! deallocate here PQ_half, maybe useful in the future ! This is really bad style DEALLOCATE (mp2_env%ri_grad%PQ_half) @@ -403,7 +403,7 @@ CONTAINS ! check if we want to calculate the virial use_virial = virial%pv_availability .AND. (.NOT. virial%pv_numer) - ! in case virial is required we need auxilliary pw + ! in case virial is required we need auxiliary pw ! for calculate the MP2-volume contribution to the virial ! (hartree potential derivatives) IF (use_virial) THEN @@ -1736,7 +1736,7 @@ CONTAINS DEALLOCATE (buffer_cyclic(proc_receive)%msg) END DO - ! and finaly + ! and finally CALL mp_sendrecv(mat_send, proc_send_static, & mat_rec, proc_receive_static, & para_env_exchange%group) diff --git a/src/mp2_ri_grad_util.F b/src/mp2_ri_grad_util.F index cd5fb12861..737f6bac6b 100644 --- a/src/mp2_ri_grad_util.F +++ b/src/mp2_ri_grad_util.F @@ -4,7 +4,7 @@ !--------------------------------------------------------------------------------------------------! ! ************************************************************************************************** -!> \brief Rountines for calculating RI-MP2 gradients +!> \brief Routines for calculating RI-MP2 gradients !> \par History !> 10.2013 created [Mauro Del Ben] ! ************************************************************************************************** diff --git a/src/mp2_ri_libint.F b/src/mp2_ri_libint.F index 162238790b..a7c31a9605 100644 --- a/src/mp2_ri_libint.F +++ b/src/mp2_ri_libint.F @@ -4,7 +4,7 @@ !--------------------------------------------------------------------------------------------------! ! ************************************************************************************************** -!> \brief Rountines to calculate the 3 and 2 center ERI's needed in the RI +!> \brief Routines to calculate the 3 and 2 center ERI's needed in the RI !> approximation using libint !> \par History !> 08.2013 created [Mauro Del Ben] @@ -493,7 +493,7 @@ CONTAINS ln_10 = LOG(10.0_dp) - !! initalize some counters + !! initialize some counters neris_tmp = 0_int_8 neris_total = 0_int_8 nprim_ints = 0_int_8 diff --git a/src/mpiwrap/message_passing.F b/src/mpiwrap/message_passing.F index 431a81dd7b..c274661ba4 100644 --- a/src/mpiwrap/message_passing.F +++ b/src/mpiwrap/message_passing.F @@ -1957,7 +1957,7 @@ CONTAINS ! ************************************************************************************************** !> \brief the direct way to split a communicator each color is a sub_comm, -!> the rank order is accoring to the order in the orig comm +!> the rank order is according to the order in the orig comm !> \param comm ... !> \param sub_comm ... !> \param color ... @@ -4331,7 +4331,7 @@ CONTAINS ! ------------------------------------------------------------------------------------------- CALL MPI_BARRIER(comm, ierror) IF (ionode .AND. output_unit > 0) THEN - WRITE (output_unit, *) "Testing truely point to point communication (i with j only)" + WRITE (output_unit, *) "Testing truly point to point communication (i with j only)" WRITE (output_unit, *) " is there some different connection between i j (e.g. shared memory comm)" ENDIF ncount = 10**npow diff --git a/src/mscfg_methods.F b/src/mscfg_methods.F index d5b1cde600..d25271d67e 100644 --- a/src/mscfg_methods.F +++ b/src/mscfg_methods.F @@ -455,7 +455,7 @@ CONTAINS !!!! RZK-warning: All decisions are based on the values of input keywords !!!! The real danger is that many of these keywords might not be even !!!! in control of the job. They might be simply present in the input - !!!! This section must be re-writen more accurately + !!!! This section must be re-written more accurately ! check ALMO SCF guess option NULLIFY (subsection) diff --git a/src/negf_control_types.F b/src/negf_control_types.F index 653b3655de..e1fd907c28 100644 --- a/src/negf_control_types.F +++ b/src/negf_control_types.F @@ -52,8 +52,8 @@ MODULE negf_control_types INTEGER :: force_env_index !> contact Fermi level needs to be computed prior NEGF run LOGICAL :: compute_fermi_level - !> when computing contact Fermi level, use the energy given in 'fermi_level' (insted of HOMO) - !> (insted of the HOMO energy ) as a starting point + !> when computing contact Fermi level, use the energy given in 'fermi_level' (instead of HOMO) + !> (instead of the HOMO energy) as a starting point LOGICAL :: refine_fermi_level !> Fermi level REAL(kind=dp) :: fermi_level diff --git a/src/negf_methods.F b/src/negf_methods.F index 8a07333a6e..b90df270ca 100644 --- a/src/negf_methods.F +++ b/src/negf_methods.F @@ -1947,7 +1947,7 @@ CONTAINS IF (PRESENT(just_contact)) THEN ! do not apply the external potential when computing the Fermi level of a bulk contact. - ! We are using a ficticious electronic device, which identical to the bulk contact in question; + ! We are using a fictitious electronic device, which identical to the bulk contact in question; ! icontact == 1 corresponds to the "left" contact, so the matrices h_01 and s_01 needs to be transposed, ! while icontact == 2 correspond to the "right" contact and we should use the matrices h_01 and s_01 as is. DO icontact = 1, ncontacts diff --git a/src/optimize_embedding_potential.F b/src/optimize_embedding_potential.F index e0ff8b4731..2252fa4184 100644 --- a/src/optimize_embedding_potential.F +++ b/src/optimize_embedding_potential.F @@ -327,7 +327,7 @@ CONTAINS CALL read_opt_embed_section(opt_embed, opt_embed_section) - ! All these are needed for optimization in a finite Guassian basis + ! All these are needed for optimization in a finite Gaussian basis IF (.NOT. opt_embed%grid_opt) THEN ! Create blacs environment CALL get_qs_env(qs_env=qs_env, & @@ -335,7 +335,7 @@ CONTAINS NULLIFY (blacs_env) CALL cp_blacs_env_create(blacs_env=blacs_env, para_env=para_env) - ! Reveal the dimention of the RI basis + ! Reveal the dimension of the RI basis CALL find_aux_dimen(qs_env, opt_embed%dimen_aux) ! Prepare the object for integrals @@ -595,7 +595,7 @@ CONTAINS TYPE(particle_type), DIMENSION(:), POINTER :: particle_set TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set - ! First, reveal the dimention of the RI basis + ! First, reveal the dimension of the RI basis CALL get_qs_env(qs_env=qs_env, & particle_set=particle_set, & qs_kind_set=qs_kind_set, & diff --git a/src/pao_io.F b/src/pao_io.F index 0739d35485..6e8b244ccc 100644 --- a/src/pao_io.F +++ b/src/pao_io.F @@ -120,7 +120,7 @@ CONTAINS ! check cell IF (MAXVAL(ABS(hmat - cell%hmat)) > 1e-10) & - CPWARN("Restarting from differnt cell") + CPWARN("Restarting from different cell") ! check parametrization IF (TRIM(param) .NE. TRIM(ADJUSTL(id2str(pao%parameterization)))) & @@ -168,7 +168,7 @@ CONTAINS DEALLOCATE (buffer) ENDDO - ! ALLOCATABLEs deallocate themselfs + ! ALLOCATABLEs deallocate themselves END SUBROUTINE pao_read_restart diff --git a/src/pao_linpot_rotinv.F b/src/pao_linpot_rotinv.F index d5d2f10a9a..f35e5940c8 100644 --- a/src/pao_linpot_rotinv.F +++ b/src/pao_linpot_rotinv.F @@ -90,7 +90,7 @@ CONTAINS DO lpot = 0, pot_maxl, 2 lmin = shell_l(min_shell) lmax = shell_l(max_shell) - IF (lmin == 0 .AND. lmax == 0) CYCLE ! coverted by central terms + IF (lmin == 0 .AND. lmax == 0) CYCLE ! covered by central terms nterms = nterms + 1 ENDDO ENDDO diff --git a/src/pao_methods.F b/src/pao_methods.F index af3f60b6e6..0ec396f91a 100644 --- a/src/pao_methods.F +++ b/src/pao_methods.F @@ -418,7 +418,7 @@ CONTAINS template=matrix_s(1)%matrix) CALL dbcsr_reserve_diag_blocks(pao%matrix_H0) - ! calculate inital atomic fock matrix H0 + ! calculate initial atomic fock matrix H0 ! Can't use matrix_ks from ls_scf_qs_atomic_guess(), because it's not rotationally invariant. ! getting H0 directly from the atomic code CALL calculate_atomic_fock_matrix(pao%matrix_H0, & @@ -497,7 +497,7 @@ CONTAINS ! calculat S, S_inv, S_sqrt, and S_sqrt_inv in the new pao basis CALL pao_rebuild_S(qs_env, ls_scf_env) - ! calulate the density matrix P in the pao basis + ! calculate the density matrix P in the pao basis CALL pao_dm_trs4(qs_env, ls_scf_env) ! calculate the energy from the trace(PH) in the pao basis @@ -1018,7 +1018,7 @@ CONTAINS IF (ASSOCIATED(block_X)) THEN old_Xij = block_X(i, j) ! backup old block_X - block_X(i, j) = block_X(i, j) + eps ! add pertubation + block_X(i, j) = block_X(i, j) + eps ! add perturbation ENDIF ! calculate energy @@ -1067,7 +1067,7 @@ CONTAINS ! We are storing the density matrix in the non-orthonormal primary basis. ! While the orthonormal basis would yield better extrapolations, - ! we simply can not affort to calculat S_sqrt in the primary basis. + ! we simply can not afford to calculat S_sqrt in the primary basis. DO ispin = 1, dft_control%nspins ! transform into primary basis CALL matrix_ls_to_qs(ls_scf_env%scf_history%matrix(ispin, istore), ls_scf_env%matrix_p(ispin), & diff --git a/src/pao_ml.F b/src/pao_ml.F index 449ae6f653..fc10b734c4 100644 --- a/src/pao_ml.F +++ b/src/pao_ml.F @@ -119,7 +119,7 @@ CONTAINS ! turns linked lists into matrices and syncs them across ranks CALL training_list2matrix(training_lists, pao%ml_training_matrices, para_env) - ! calculate and substract prior + ! calculate and subtract prior CALL pao_ml_substract_prior(pao%ml_prior, pao%ml_training_matrices) ! print some statistics about the training set and dump it upon request @@ -421,7 +421,7 @@ CONTAINS CPABORT("PAO: unknown prior") END SELECT - ! substract prior from all training points + ! subtract prior from all training points DO i = 1, npoints training_matrix%outputs(:, i) = training_matrix%outputs(:, i) - training_matrix%prior ENDDO @@ -473,7 +473,7 @@ CONTAINS END SUBROUTINE pao_ml_print ! ************************************************************************************************** -!> \brief Calls the actuall learning algorthim to traing on the given matrices +!> \brief Calls the actual learning algorthim to traing on the given matrices !> \param pao ... ! ************************************************************************************************** SUBROUTINE pao_ml_train(pao) @@ -493,7 +493,7 @@ CONTAINS CASE (pao_ml_lazy) ! nothing to do CASE DEFAULT - CPABORT("PAO: unkown machine learning scheme") + CPABORT("PAO: unknown machine learning scheme") END SELECT CALL timestop(handle) @@ -543,7 +543,7 @@ CONTAINS CALL get_atomic_kind(particle_set(iatom)%atomic_kind, kind_number=ikind) IF (SIZE(block_X) == 0) CYCLE ! pao disabled for iatom - ! calculate decriptor + ! calculate descriptor CALL pao_ml_calc_descriptor(pao, & particle_set, & qs_kind_set, & @@ -588,7 +588,7 @@ CONTAINS END SUBROUTINE pao_ml_predict ! ************************************************************************************************** -!> \brief Queries the actuall learning algorthim to make a prediction +!> \brief Queries the actual learning algorthim to make a prediction !> \param pao ... !> \param ikind ... !> \param descriptor ... @@ -611,7 +611,7 @@ CONTAINS output = 0.0_dp ! let's be really lazy and just rely on the prior variance = 0 CASE DEFAULT - CPABORT("PAO: unkown machine learning scheme") + CPABORT("PAO: unknown machine learning scheme") END SELECT END SUBROUTINE pao_ml_predict_low @@ -660,7 +660,7 @@ CONTAINS CALL get_atomic_kind(particle_set(iatom)%atomic_kind, kind_number=ikind) IF (SIZE(block_G) == 0) CYCLE ! pao disabled for iatom - ! calculate decriptor + ! calculate descriptor CALL pao_ml_calc_descriptor(pao, & particle_set, & qs_kind_set, & @@ -716,7 +716,7 @@ CONTAINS CASE (pao_ml_lazy) gradient = 0.0_dp CASE DEFAULT - CPABORT("PAO: unkown machine learning scheme") + CPABORT("PAO: unknown machine learning scheme") END SELECT END SUBROUTINE pao_ml_gradient_low diff --git a/src/pao_ml_descriptor.F b/src/pao_ml_descriptor.F index 35d8bd37a2..aa803d763d 100644 --- a/src/pao_ml_descriptor.F +++ b/src/pao_ml_descriptor.F @@ -39,7 +39,7 @@ MODULE pao_ml_descriptor CONTAINS ! ************************************************************************************************** -!> \brief Calulates a descriptor for chemical environment of given atom +!> \brief Calculates a descriptor for chemical environment of given atom !> \param pao ... !> \param particle_set ... !> \param qs_kind_set ... @@ -75,14 +75,14 @@ CONTAINS CASE (pao_ml_desc_r12) CALL calc_descriptor_r12(particle_set, qs_kind_set, cell, iatom, descriptor, descr_grad, forces) CASE DEFAULT - CPABORT("PAO: unkown descriptor") + CPABORT("PAO: unknown descriptor") END SELECT CALL timestop(handle) END SUBROUTINE pao_ml_calc_descriptor ! ************************************************************************************************** -!> \brief Calulates a descriptor based on the eigenvalues of V_neighbors +!> \brief Calculates a descriptor based on the eigenvalues of V_neighbors !> \param particle_set ... !> \param qs_kind_set ... !> \param cell ... @@ -183,7 +183,7 @@ CONTAINS END SUBROUTINE calc_descriptor_pot ! ************************************************************************************************** -!> \brief Calulates a descriptor based on the eigenvalues of local overlap matrix +!> \brief Calculates a descriptor based on the eigenvalues of local overlap matrix !> \param particle_set ... !> \param qs_kind_set ... !> \param cell ... @@ -250,7 +250,7 @@ CONTAINS CALL sort(neighbor_dist, natoms, neighbor_order) CPASSERT(neighbor_order(1) == iatom) !central atom should be closesd to itself - ! check if N was choosen large enough + ! check if N was chosen large enough IF (natoms > N) THEN IF (neighbor_dist(N + 1) < screening_radius) & CPABORT("PAO heuristic for descriptor size broke down") @@ -361,7 +361,7 @@ CONTAINS END SUBROUTINE calc_descriptor_overlap ! ************************************************************************************************** -!> \brief Calulates a descriptor based on distance between two atoms +!> \brief Calculates a descriptor based on distance between two atoms !> \param particle_set ... !> \param qs_kind_set ... !> \param cell ... diff --git a/src/pao_param.F b/src/pao_param.F index 8004ab6dae..d73b84c903 100644 --- a/src/pao_param.F +++ b/src/pao_param.F @@ -139,7 +139,7 @@ CONTAINS CASE (pao_gth_param) CALL pao_param_init_gth(pao, qs_env) CASE DEFAULT - CPABORT("PAO: unkown parametrization") + CPABORT("PAO: unknown parametrization") END SELECT CALL timestop(handle) @@ -168,7 +168,7 @@ CONTAINS CASE (pao_gth_param) CALL pao_param_finalize_gth(pao) CASE DEFAULT - CPABORT("PAO: unkown parametrization") + CPABORT("PAO: unknown parametrization") END SELECT CALL timestop(handle) @@ -203,7 +203,7 @@ CONTAINS CASE (pao_gth_param) CALL pao_param_count_gth(qs_env, ikind=ikind, nparams=nparams) CASE DEFAULT - CPABORT("PAO: unkown parametrization") + CPABORT("PAO: unknown parametrization") END SELECT CALL timestop(handle) @@ -236,7 +236,7 @@ CONTAINS CASE (pao_gth_param) CALL pao_param_initguess_gth(pao) CASE DEFAULT - CPABORT("PAO: unkown parametrization") + CPABORT("PAO: unknown parametrization") END SELECT norm = dbcsr_frobenius_norm(pao%matrix_X) @@ -286,7 +286,7 @@ CONTAINS CASE (pao_gth_param) CALL pao_calc_U_gth(pao, penalty, matrix_M, matrix_G) CASE DEFAULT - CPABORT("PAO: unkown parametrization") + CPABORT("PAO: unknown parametrization") END SELECT CALL pao_assert_unitary(pao) diff --git a/src/pao_param_linpot.F b/src/pao_param_linpot.F index bfe8540a5e..1621638f32 100644 --- a/src/pao_param_linpot.F +++ b/src/pao_param_linpot.F @@ -333,7 +333,7 @@ CONTAINS CASE (pao_rotinv_param) CALL linpot_rotinv_count_terms(qs_env, ikind, nterms=nparams) CASE DEFAULT - CPABORT("unkown parameterization") + CPABORT("unknown parameterization") END SELECT ENDIF @@ -505,7 +505,7 @@ CONTAINS CASE (pao_rotinv_param) CALL linpot_rotinv_calc_terms(qs_env, iatom, V_blocks) CASE DEFAULT - CPABORT("unkown parameterization") + CPABORT("unknown parameterization") END SELECT END SUBROUTINE linpot_calc_terms @@ -531,7 +531,7 @@ CONTAINS CASE (pao_rotinv_param) CALL linpot_rotinv_calc_forces(qs_env, iatom, M_blocks, forces) CASE DEFAULT - CPABORT("unkown parameterization") + CPABORT("unknown parameterization") END SELECT END SUBROUTINE linpot_calc_forces diff --git a/src/preconditioner.F b/src/preconditioner.F index 9c97ee673f..3a26b19f48 100644 --- a/src/preconditioner.F +++ b/src/preconditioner.F @@ -340,7 +340,7 @@ CONTAINS matrix_t => kinetic(1)%matrix END IF - !determins how often make preconditioner is called, spin dependent methods have to be called twice + !determines how often make preconditioner is called, spin dependent methods have to be called twice n_loops = 1 IF (prec_type == ot_precond_full_single_inverse) n_loops = nspins ! check whether we need the ev and rotate the MOs diff --git a/src/preconditioner_makes.F b/src/preconditioner_makes.F index 225e8dd668..2d0a09cbfe 100644 --- a/src/preconditioner_makes.F +++ b/src/preconditioner_makes.F @@ -670,7 +670,7 @@ CONTAINS !> H is the Kohn Sham matrix !> lambda*S shifts the spectrum of the generalized form up by lambda !> the last term only shifts the occupied space (reversing them in energy order) -!> This form is implicitely multiplied from both sides by S^0.5 +!> This form is implicitly multiplied from both sides by S^0.5 !> This ensures we precondition the correct quantity !> Before this reads S^-0.5 H S^-0.5 + lambda + (S^0.5 C)shifts(S^0.5 C)T !> which might be a bit more obvious diff --git a/src/preconditioner_solvers.F b/src/preconditioner_solvers.F index cc42711e5e..58f0658344 100644 --- a/src/preconditioner_solvers.F +++ b/src/preconditioner_solvers.F @@ -248,7 +248,7 @@ CONTAINS ! Try to get a reasonbale guess for the filtering threshold filter_eps = 1.0_dp/preconditioner_env%condition_num*0.1_dp - ! Agressive filtering on the initial guess is needed to avoid fill ins and retain sparsity + ! Aggressive filtering on the initial guess is needed to avoid fill ins and retain sparsity CALL dbcsr_filter(preconditioner_env%dbcsr_matrix, filter_eps*100.0_dp) ! We don't need a high accuracy for the inverse so 0.4 is reasonable for convergence CALL invert_Hotelling(preconditioner_env%dbcsr_matrix, preconditioner_env%sparse_matrix, filter_eps*10.0_dp, & diff --git a/src/pw/cuda/pw_cuda_z.cu b/src/pw/cuda/pw_cuda_z.cu index dfa0e86713..c194adbb13 100644 --- a/src/pw/cuda/pw_cuda_z.cu +++ b/src/pw/cuda/pw_cuda_z.cu @@ -72,7 +72,7 @@ void cudaStreamBarrier(cudaStream_t cuda_stream) { /****************************************************************************** * \brief Performs a out-of-place copy of a double precision vector (first * half filled) into a double precision complex vector on the GPU. - * It requires a global double precision vector 'zout' of lenght '2n'. + * It requires a global double precision vector 'zout' of length '2n'. * [memory (shared): none Byte * memory (private): 4 Byte * memory (global): 16*n Byte] @@ -96,7 +96,7 @@ __global__ void pw_copy_rc_cu_z(const double *din, /****************************************************************************** * \brief Performs a out-of-place copy of a double precision complex vector * (real part) into a double precision vector on the GPU. - * It requires a global double precision vector 'dout' of lenght 'n'. + * It requires a global double precision vector 'dout' of length 'n'. * [memory (shared): none Byte * memory (private): 4 Byte * memory (global): 16*n Byte] diff --git a/src/pw/dct.F b/src/pw/dct.F index 1522a93449..8f13d40d50 100644 --- a/src/pw/dct.F +++ b/src/pw/dct.F @@ -4,7 +4,7 @@ !--------------------------------------------------------------------------------------------------! ! ************************************************************************************************** -!> \brief the type I Discrete Cosine Transfrom (DCT-I) +!> \brief the type I Discrete Cosine Transform (DCT-I) !> \par History !> 07.2014 created [Hossein Bani-Hashemian] !> 11.2015 dealt with periodic grids [Hossein Bani-Hashemian] @@ -258,7 +258,7 @@ CONTAINS !> \param srcs_expand list of the source processes (pw_expand) !> \param flipg_stat flipping status for the received data chunks (pw_expand) !> \param dests_shrink list of the destination processes (pw_shrink) -!> \param srcs_shrink list of the source proceses (pw_shrink) +!> \param srcs_shrink list of the source processes (pw_shrink) !> \par History !> 07.2014 created [Hossein Bani-Hashemian] !> \author Mohammad Hossein Bani-Hashemian @@ -697,10 +697,10 @@ CONTAINS !> !> \param neumann_directions directions in which dct should be performed !> \param dests_shrink list of the destination processes -!> \param srcs_shrink list of the source proceses +!> \param srcs_shrink list of the source processes !> \param bounds_local_shftd local bounds of the original grid after shifting !> \param pw_in the original plane wave data -!> \param pw_shrinked the shrinked plane wave data +!> \param pw_shrinked the shrunk plane wave data !> \par History !> 07.2014 created [Hossein Bani-Hashemian] !> \author Mohammad Hossein Bani-Hashemian @@ -746,7 +746,7 @@ CONTAINS maxn_sendrecv = 1 END SELECT -! cosine transform is a real transform. The cosine transfrom of a 3D data must be real and 3D. +! cosine transform is a real transform. The cosine transform of a 3D data must be real and 3D. NULLIFY (cr3d, cc3d) lb1_xpnd = bounds_local_xpnd(1, 1) ub1_xpnd = bounds_local_xpnd(2, 1) diff --git a/src/pw/dirichlet_bc_methods.F b/src/pw/dirichlet_bc_methods.F index 4b40ea3a1a..a49ae3075a 100644 --- a/src/pw/dirichlet_bc_methods.F +++ b/src/pw/dirichlet_bc_methods.F @@ -1244,7 +1244,7 @@ CONTAINS y_xtnt(1) = MINVAL(dbc_vertices(2, :)); y_xtnt(2) = MAXVAL(dbc_vertices(2, :)) z_xtnt(1) = MINVAL(dbc_vertices(3, :)); z_xtnt(2) = MAXVAL(dbc_vertices(3, :)) -! devide the x, y and z extents into n_prtn partitions +! divide the x, y and z extents into n_prtn partitions step = (x_xtnt(2) - x_xtnt(1))/REAL(n_prtn(1), kind=dp) xprtn_lb(:) = x_xtnt(1) + (/(i, i=0, n_prtn(1) - 1)/)*step ! lower bounds xprtn_ub(:) = x_xtnt(1) + (/(i, i=1, n_prtn(1))/)*step ! upper bounds diff --git a/src/pw/fft/fftw3_lib.F b/src/pw/fft/fftw3_lib.F index 3d4fc79189..2a75d4bdc3 100644 --- a/src/pw/fft/fftw3_lib.F +++ b/src/pw/fft/fftw3_lib.F @@ -672,7 +672,7 @@ CONTAINS ! DO loop to do the final transposition performed better than directly transposing the output. ! However, this might vary depending on the compiler/platform, so a potential tuning spot ! is to perform the final transposition within the fftw library rather than using the external loop - ! See comments below in Z-FFT for how to tranpose the output to avoid the final DO loop. + ! See comments below in Z-FFT for how to transpose the output to avoid the final DO loop. ! ! Doc. for the Guru interface is in http://www.fftw.org/doc/Guru-Interface.html ! diff --git a/src/pw/fpga/opencl_utils.c b/src/pw/fpga/opencl_utils.c index e0a1151f59..8806853013 100644 --- a/src/pw/fpga/opencl_utils.c +++ b/src/pw/fpga/opencl_utils.c @@ -96,7 +96,7 @@ cl_platform_id findPlatform(char *platform_name){ } /****************************************************************************** - * \brief returns the list of all devices for the specfic platform + * \brief returns the list of all devices for the specific platform * \param platform id to search for devices * \param specific type of device to search for * \param total number of devices found for the given platform diff --git a/src/pw/ps_implicit_methods.F b/src/pw/ps_implicit_methods.F index 0192042b4c..8978772fee 100644 --- a/src/pw/ps_implicit_methods.F +++ b/src/pw/ps_implicit_methods.F @@ -459,7 +459,7 @@ CONTAINS IF (PRESENT(ehartree)) ehartree = ps_implicit_env%ehartree ! compute the extra contribution to the Hamiltonian due to the presence of dielectric -! veps has to be computed for the expanded data and then shrinked otherwise we loose accuracy +! veps has to be computed for the expanded data and then shrunk otherwise we loose accuracy CALL ps_implicit_compute_veps(pw_pool_xpndd, dielectric, v_new_xpndd, v_eps_xpndd) CALL pw_shrink(neumann_directions, dct_env%dests_shrink, dct_env%srcs_shrink, & dct_env%bounds_local_shftd, v_eps_xpndd, ps_implicit_env%v_eps) @@ -1036,7 +1036,7 @@ CONTAINS ! ************************************************************************************************** !> \brief allocates and zeroises initial guess for implicit (iterative) Poisson solver -!> \param ps_implicit_env the implicit env contaning the initial guess +!> \param ps_implicit_env the implicit env containing the initial guess !> \param pw_pool pool of pw grid !> \par History !> 06.2014 created [Hossein Bani-Hashemian] @@ -1412,7 +1412,7 @@ CONTAINS !> \brief Evaluates the action of the operator P on a given matrix v, defined !> as: P(v) := - \nabla_r(\ln(\eps)) \cdot \nabla_r(v) !> \param pw_pool pool of pw grid -!> \param dielectric dielectric_type contaning eps +!> \param dielectric dielectric_type containing eps !> \param v input matrix !> \param Pxv action of the operator P on v !> \par History @@ -1480,7 +1480,7 @@ CONTAINS CALL timeset(routineN, handle) -! here I devide by fourpi to cancel out the prefactor fourpi in influence_fn +! here I divide by fourpi to cancel out the prefactor fourpi in influence_fn prefactor = 1.0_dp/fourpi pw_grid => pw_pool%pw_grid @@ -1530,7 +1530,7 @@ CONTAINS CALL timeset(routineN, handle) -! here I devide by fourpi to cancel out the prefactor fourpi in influence_fn +! here I divide by fourpi to cancel out the prefactor fourpi in influence_fn prefactor = 1.0_dp/fourpi pw_grid => pw_pool%pw_grid @@ -1750,7 +1750,7 @@ CONTAINS !> \brief Computes the extra contribution (v_eps) !> v_eps = - \frac{1}{8*\pi} * |\nabla_r(v)|^2 * \frac{d \eps}{d \rho} !> to the functional derivative of the Hartree energy wrt the density, being -!> attributed to the dependecy of the dielectric constant to the charge density. +!> attributed to the dependency of the dielectric constant to the charge density. !> [see V. M. Sanchez, M. Sued, and D. A. Scherlis, J. Chem. Phys. 131, 174108 (2009)] !> \param pw_pool pool of the original plane-wave grid !> \param dielectric dielectric environment @@ -2192,7 +2192,7 @@ CONTAINS END SUBROUTINE convert_1dto3d ! ************************************************************************************************** -!> \brief Returns the voltage of a tile. In case an alternating field is used, the oltage is a funtion of time +!> \brief Returns the voltage of a tile. In case an alternating field is used, the oltage is a function of time !> \param time ... !> \param v_D ... !> \param osc_frac ... diff --git a/src/pw/ps_wavelet_base.F b/src/pw/ps_wavelet_base.F index dbd6473873..ac7b2f1364 100644 --- a/src/pw/ps_wavelet_base.F +++ b/src/pw/ps_wavelet_base.F @@ -140,7 +140,7 @@ CONTAINS ma = i1 mb = MIN(i1 + (lot - 1), n1) nfft = mb - ma + 1 - !inserting real data into complex array of half lenght + !inserting real data into complex array of half length CALL P_fill_upcorn(md1, md3, lot, nfft, n3, zf(i1, 1, j2), zw(1, 1, 1)) !performing FFT @@ -699,7 +699,6 @@ CONTAINS !> \author S. Goedecker, L. Genovese ! ************************************************************************************************** SUBROUTINE P_multkernel(n1, n2, n3, lot, nfft, jS, i3, zw, hx, hy, hz) - !Argments INTEGER, INTENT(in) :: n1, n2, n3, lot, nfft, jS, i3 REAL(KIND=dp), DIMENSION(2, lot, n2), & INTENT(inout) :: zw @@ -758,7 +757,6 @@ CONTAINS !> \author S. Goedecker, L. Genovese ! ************************************************************************************************** SUBROUTINE multkernel(nd1, nd2, n1, n2, lot, nfft, jS, pot, zw) - !Argments INTEGER, INTENT(in) :: nd1, nd2, n1, n2, lot, nfft, jS REAL(KIND=dp), DIMENSION(nd1, nd2), INTENT(in) :: pot REAL(KIND=dp), DIMENSION(2, lot, n2), & @@ -959,7 +957,7 @@ CONTAINS mb = MIN(i1 + (lot - 1), n1) nfft = mb - ma + 1 - !inserting real data into complex array of half lenght + !inserting real data into complex array of half length CALL halfill_upcorn(md1, md3, lot, nfft, n3, zf(i1, 1, j2), zw(1, 1, 1)) !performing FFT @@ -1694,7 +1692,7 @@ CONTAINS mb = MIN(i1 + (lot - 1), (n1/2)) nfft = mb - ma + 1 - !inserting real data into complex array of half lenght + !inserting real data into complex array of half length CALL halfill_upcorn(md1, md3, lot, nfft, n3, zf(i1, 1, j2), zw(1, 1, 1)) !performing FFT diff --git a/src/pw/ps_wavelet_fft3d.F b/src/pw/ps_wavelet_fft3d.F index f2e633038e..ec4b70879a 100644 --- a/src/pw/ps_wavelet_fft3d.F +++ b/src/pw/ps_wavelet_fft3d.F @@ -14,7 +14,7 @@ MODULE ps_wavelet_fft3d CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'ps_wavelet_fft3d' - ! longest fft supported, must be equal to the lenght of the ctrig array + ! longest fft supported, must be equal to the length of the ctrig array INTEGER, PARAMETER :: ctrig_length = 8192 PUBLIC :: fourier_dim, & @@ -65,8 +65,8 @@ CONTAINS ! -------------------------------------------------------------- ! 3-dimensional complex-complex FFT routine: ! When compared to the best vendor implementations on RISC architectures -! it gives close to optimal performance (perhaps loosing 20 percent in speed) -! and it is significanly faster than many not so good vendor implementations +! it gives close to optimal performance (perhaps losing 20 percent in speed) +! and it is significantly faster than many not so good vendor implementations ! as well as other portable FFT's. ! On all vector machines tested so far (Cray, NEC, Fujitsu) is ! was significantly faster than the vendor routines diff --git a/src/pw/ps_wavelet_kernel.F b/src/pw/ps_wavelet_kernel.F index 56004cfff4..ef5ef55529 100644 --- a/src/pw/ps_wavelet_kernel.F +++ b/src/pw/ps_wavelet_kernel.F @@ -992,7 +992,7 @@ CONTAINS DO i3 = istart1, iend i03 = i3 - n2h - 1 ! Crash if index out of range - ! Without compiler bounds checking, the calculation might run succesfully but + ! Without compiler bounds checking, the calculation might run successfully but ! it is also possible that the Hartree energy will blow up ! This seems to happen with large MPI processor counts if the size of the ! RS grid is not directly compatible with the allowed FFT dimensions in @@ -1194,7 +1194,7 @@ CONTAINS mb = MIN(i1 + (lot - 1), n1) nfft = mb - ma + 1 - !inserting real data into complex array of half lenght + !inserting real data into complex array of half length !input: I1,I3,J2,(Jp2) CALL inserthalf(n1, n3, lot, nfft, i1, zf(1, 1, j2), zw(1, 1, 1)) diff --git a/src/pw/ps_wavelet_methods.F b/src/pw/ps_wavelet_methods.F index 2f0368df35..75f3dd7246 100644 --- a/src/pw/ps_wavelet_methods.F +++ b/src/pw/ps_wavelet_methods.F @@ -147,7 +147,7 @@ CONTAINS wavelet%PS_grid(2) = md3 wavelet%PS_grid(3) = md2 z_dim = md2/nproc - !!!!!!!!! indicies y and z are interchanged !!!!!!! + !!!!!!!!! indices y and z are interchanged !!!!!!! ALLOCATE (wavelet%rho_z_sliced(md1, md3, z_dim)) CALL createKernel(geocode, nx, ny, nz, hx, hy, hz, wavelet%itype_scf, iproc, nproc, wavelet%karray, & diff --git a/src/pw/pw_methods.F b/src/pw/pw_methods.F index 8fa84a6b0d..1ba68a92bf 100644 --- a/src/pw/pw_methods.F +++ b/src/pw/pw_methods.F @@ -9,7 +9,7 @@ !> "in_use" and "in_space" can not be used. !> For performance reasons it would be better to have the loops !> over g-vectros in the gather/scatter routines in new subprograms -!> with the actual arrays (also the adressing) in the parameter list +!> with the actual arrays (also the addressing) in the parameter list !> \par History !> JGH (29-Dec-2000) : Changes for parallel use !> JGH (13-Mar-2001) : added timing calls diff --git a/src/pw/pw_pool_types.F b/src/pw/pw_pool_types.F index 7c1d093f89..ab78a344db 100644 --- a/src/pw/pw_pool_types.F +++ b/src/pw/pw_pool_types.F @@ -62,7 +62,7 @@ MODULE pw_pool_types ! ************************************************************************************************** !> \brief Manages a pool of grids (to be used for example as tmp objects), -!> but can also be used to intantiate grids that are never given back. +!> but can also be used to instantiate grids that are never given back. !> \param ref_count reference count (see /cp2k/doc/ReferenceCounting.html) !> \param id_nr number that identifies each pool !> \param real 1d_pw, real3d_pw, complex1d_pw, complex3d_pw: liked list with @@ -509,7 +509,7 @@ CONTAINS END SUBROUTINE pw_pool_give_back_pw ! ************************************************************************************************** -!> \brief returns a 3d real array of coefficents as the one used by pw with +!> \brief returns a 3d real array of coefficients as the one used by pw with !> REALDATA3D, allocating it if none is present in the pool !> \param pw_pool the pool that caches the cr3d !> \param cr3d the pointer that will contain the array @@ -566,7 +566,7 @@ CONTAINS END SUBROUTINE pw_pool_create_cr3d ! ************************************************************************************************** -!> \brief returns a 3d real array of coefficents as the one used by pw with +!> \brief returns a 3d real array of coefficients as the one used by pw with !> REALDATA3D, allocating it if none is present in the pool !> \param pw_pool the pool that caches the cr3d !> \param cr3d the pointer that will contain the array @@ -665,9 +665,9 @@ CONTAINS END SUBROUTINE pw_pools_create_pws ! ************************************************************************************************** -!> \brief returns the pw part of the coefficents into the pools +!> \brief returns the pw part of the coefficients into the pools !> \param pools the pools that will cache the pws %pw -!> \param pws the coefficents to give back +!> \param pws the coefficients to give back !> \par History !> 08.2002 created [fawzi] !> \author Fawzi Mohamed diff --git a/src/pw/pw_spline_utils.F b/src/pw/pw_spline_utils.F index a11041eeae..4e23b75fe2 100644 --- a/src/pw/pw_spline_utils.F +++ b/src/pw/pw_spline_utils.F @@ -124,10 +124,10 @@ MODULE pw_spline_utils CONTAINS ! ************************************************************************************************** -!> \brief calculates the FFT of the coefficents of the quadratic spline that +!> \brief calculates the FFT of the coefficients of the quadratic spline that !> interpolates the given values !> \param spline_g on entry the FFT of the values to interpolate as cc, -!> will contain the FFT of the coefficents of the spline +!> will contain the FFT of the coefficients of the spline !> \par History !> 06.2003 created [fawzi] !> \author Fawzi Mohamed @@ -197,10 +197,10 @@ CONTAINS END SUBROUTINE pw_spline2_interpolate_values_g ! ************************************************************************************************** -!> \brief calculates the FFT of the coefficents of the2 cubic spline that +!> \brief calculates the FFT of the coefficients of the2 cubic spline that !> interpolates the given values !> \param spline_g on entry the FFT of the values to interpolate as cc, -!> will contain the FFT of the coefficents of the spline +!> will contain the FFT of the coefficients of the spline !> \par History !> 06.2003 created [fawzi] !> \author Fawzi Mohamed @@ -371,7 +371,7 @@ CONTAINS ! ************************************************************************************************** !> \brief calculates the FFT of the values of the x,y,z (idir=1,2,3) !> derivative of the cubic spline -!> \param spline_g on entry the FFT of the coefficents of the spline +!> \param spline_g on entry the FFT of the coefficients of the spline !> will contain the FFT of the derivative !> \param idir direction of the derivative !> \par History @@ -510,7 +510,7 @@ CONTAINS ! ************************************************************************************************** !> \brief calculates the FFT of the values of the x,y,z (idir=1,2,3) !> derivative of the quadratic spline -!> \param spline_g on entry the FFT of the coefficents of the spline +!> \param spline_g on entry the FFT of the coefficients of the spline !> will contain the FFT of the derivative !> \param idir direction of the derivative !> \par History @@ -991,7 +991,7 @@ CONTAINS !> coarse_bounds(1,3):coarse_bounds(2,3)) !> !> composed with the weights obtained by the direct product of the -!> 1d coefficents weights: +!> 1d coefficients weights: !> !> for i,j,k in -3..3 !> w(i,j,k)=weights_1d(abs(i)+1)*weights_1d(abs(j)+1)* @@ -1009,7 +1009,7 @@ CONTAINS !> \author fawzi !> \note !> coarse looping is continuos, I did not check if keeping the fine looping -!> contiguos is better. +!> contiguous is better. !> And I ask myself yet again why, why we use x-slice distribution, !> z-slice distribution would be much better performancewise !> (and would semplify this code enormously). @@ -1796,7 +1796,7 @@ CONTAINS !> 2*coarse_bounds(1,3):2*coarse_bounds(2,3)) !> !> composed with the weights obtained by the direct product of the -!> 1d coefficents weights: +!> 1d coefficients weights: !> !> for i,j,k in -3..3 !> w(i,j,k)=weights_1d(abs(i)+1)*weights_1d(abs(j)+1)* @@ -2673,7 +2673,7 @@ CONTAINS ! ************************************************************************************************** !> \brief applies the preconditioner to the system of equations to find the -!> coefficents of the spline +!> coefficients of the spline !> \param preconditioner the preconditioner to apply !> \param in_v the grid on which the preconditioner should be applied !> \param out_v place to store the preconditioner applied on v_out @@ -2721,8 +2721,8 @@ CONTAINS ! ************************************************************************************************** !> \brief solves iteratively (CG) a systmes of linear equations !> linOp(coeffs)=values -!> (for example those needed to find the coefficents of a spline) -!> Returns true if the it succeded to acheive the requested accuracy +!> (for example those needed to find the coefficients of a spline) +!> Returns true if the it succeeded to achieve the requested accuracy !> \param values the right hand side of the system !> \param coeffs will contain the solution of the system (and on entry !> it contains the starting point) @@ -2792,7 +2792,7 @@ CONTAINS CALL pw_axpy(p, coeffs, alpha=alpha) - eps_x_att = alpha*SQRT(pw_integral_ab(p, p)) ! try to spare if unneded? + eps_x_att = alpha*SQRT(pw_integral_ab(p, p)) ! try to spare if unneeded? IF (eps_r_att < eps_r .AND. eps_x_att < eps_x) last = .TRUE. END IF !CALL cp_iterate(logger%iter_info,last=last) diff --git a/src/pw/pw_types.F b/src/pw/pw_types.F index 593f860d50..f82ada0d60 100644 --- a/src/pw/pw_types.F +++ b/src/pw/pw_types.F @@ -9,7 +9,7 @@ !> "in_use" and "in_space" can not be used. !> For performance reasons it would be better to have the loops !> over g-vectros in the gather/scatter routines in new subprograms -!> with the actual arrays (also the adressing) in the parameter list +!> with the actual arrays (also the addressing) in the parameter list !> \par History !> JGH (29-Dec-2000) : Changes for parallel use !> JGH (13-Mar-2001) : added timing calls diff --git a/src/pw/realspace_grid_cube.F b/src/pw/realspace_grid_cube.F index e97eec0e49..476e8d7f9b 100644 --- a/src/pw/realspace_grid_cube.F +++ b/src/pw/realspace_grid_cube.F @@ -296,7 +296,7 @@ CONTAINS WRITE (output_unit, *) "Restart from density | ", rdum, " DIFFERS FROM ", dr(i) ENDIF ENDDO - !ignore atomic postion data - read from coord or topology instead + !ignore atomic position data - read from coord or topology instead DO i = 1, nat READ (extunit, *) ENDDO @@ -333,7 +333,7 @@ CONTAINS CALL mp_sync(gid) ELSE ! Parallel routine needs as input the byte size of each grid z-slice - ! This is a hack to prevent compilation errors with gcc -Wall (upto versions 6.3) + ! This is a hack to prevent compilation errors with gcc -Wall (up to versions 6.3) ! related to allocatable-length string declaration CHARACTER(LEN=:), ALLOCATABLE, DIMENSION(:) :: string ! Each data line of a Gaussian cube contains max 6 entries with last line potentially containing less if nz % 6 /= 0 ! Thus, this size is simply the number of entries multiplied by the entry size + the number of line breaks @@ -434,7 +434,7 @@ CONTAINS WRITE (output_unit, *) "Restart from density | ", rdum, " DIFFERS FROM ", dr(i) ENDIF ENDDO - !ignore atomic postion data - read from coord or topology instead + !ignore atomic position data - read from coord or topology instead DO i = 1, nat READ (extunit, *) ENDDO @@ -559,7 +559,7 @@ CONTAINS WRITE (output_unit, *) "Restart from density | ", rdum, " DIFFERS FROM ", dr(i) ENDIF ENDDO - !ignore atomic postion data - read from coord or topology instead + !ignore atomic position data - read from coord or topology instead DO i = 1, nat READ (extunit, *) ENDDO diff --git a/src/pw/realspace_grid_types.F b/src/pw/realspace_grid_types.F index 1684845d78..816b444b8c 100644 --- a/src/pw/realspace_grid_types.F +++ b/src/pw/realspace_grid_types.F @@ -106,7 +106,7 @@ MODULE realspace_grid_types LOGICAL :: parallel ! whether the corresponding pw grid is distributed LOGICAL :: distributed ! whether the rs grid is distributed - ! these MPI related quantities are only meaningful depending on how the grid has been layed out + ! these MPI related quantities are only meaningful depending on how the grid has been laid out ! they are most useful for fully distributed grids, where they reflect the topology of the grid INTEGER :: group INTEGER :: my_pos @@ -243,7 +243,7 @@ CONTAINS IF (pw_grid%para%mode == PW_MODE_LOCAL) THEN ! The corresponding group has dimension 1 - ! All operations will be done localy + ! All operations will be done locally desc%npts = pw_grid%npts desc%ngpts = PRODUCT(INT(desc%npts, KIND=int_8)) desc%lb = pw_grid%bounds(1, :) @@ -1121,7 +1121,7 @@ CONTAINS ENDIF ENDDO - ! post the recieve + ! post the receive ALLOCATE (recv_buf_3d_down(lb_recv_down(1):ub_recv_down(1), & lb_recv_down(2):ub_recv_down(2), lb_recv_down(3):ub_recv_down(3))) CALL mp_irecv(recv_buf_3d_down, source_down, rs%desc%group, req(1)) @@ -1181,7 +1181,7 @@ CONTAINS ENDIF ENDDO - ! post the recieve + ! post the receive ALLOCATE (recv_buf_3d_up(lb_recv_up(1):ub_recv_up(1), & lb_recv_up(2):ub_recv_up(2), lb_recv_up(3):ub_recv_up(3))) CALL mp_irecv(recv_buf_3d_up, source_up, rs%desc%group, req(2)) @@ -1774,7 +1774,7 @@ CONTAINS ALLOCATE (recv_buf_3d_down(lb_recv_down(1):ub_recv_down(1), & lb_recv_down(2):ub_recv_down(2), lb_recv_down(3):ub_recv_down(3))) - ! recv buffer is now ready, so post the recieve + ! recv buffer is now ready, so post the receive CALL mp_irecv(recv_buf_3d_down, source_down, rs%desc%group, req(1)) ! now allocate,pack and send the send buffer @@ -1837,7 +1837,7 @@ CONTAINS ALLOCATE (recv_buf_3d_up(lb_recv_up(1):ub_recv_up(1), & lb_recv_up(2):ub_recv_up(2), lb_recv_up(3):ub_recv_up(3))) - ! recv buffer is now ready, so post the recieve + ! recv buffer is now ready, so post the receive CALL mp_irecv(recv_buf_3d_up, source_up, rs%desc%group, req(2)) diff --git a/src/pw/rs_methods.F b/src/pw/rs_methods.F index 484986ee69..fe804d0572 100644 --- a/src/pw/rs_methods.F +++ b/src/pw/rs_methods.F @@ -358,7 +358,7 @@ CONTAINS !> K(x) = \kappa \exp (\frac{1}{|x|^2 - 1}), if |x| <= 1 !> = 0, otherwise !> \param pw_pool pool of pw grid -!> \param zeta paramter \zeta defining the width of the mollifier +!> \param zeta parameter \zeta defining the width of the mollifier !> \param x_glbl x grid vector of the simulation box !> \param y_glbl y grid vector of the simulation box !> \param z_glbl z grid vector of the simulation box diff --git a/src/pw_env/pw_env_types.F b/src/pw_env/pw_env_types.F index 51dc3e2184..3b3ba68a03 100644 --- a/src/pw_env/pw_env_types.F +++ b/src/pw_env/pw_env_types.F @@ -61,9 +61,9 @@ MODULE pw_env_types !> readonly attributes !> \param auxbas_pw_pool a pool that allocates grids in the auxiliary basis !> \param auxbas_rs_desc real space grid in the auxiliary basis, be careful -!> in parallel nsmax is choosen with multigrid in mind! +!> in parallel nsmax is chosen with multigrid in mind! !> \note -!> be careful in parallel nsmax for the rs_grids is choosen with +!> be careful in parallel nsmax for the rs_grids is chosen with !> multigrid in mind! (well not as of this writing but...) !> \par History !> 10.2002 created [fawzi] diff --git a/src/qmmm_create.F b/src/qmmm_create.F index 51a4994a54..363dfd2ab0 100644 --- a/src/qmmm_create.F +++ b/src/qmmm_create.F @@ -417,14 +417,14 @@ CONTAINS CALL cell_release(qm_cell_small) - ! assemble the actuall qmmm_env + ! assemble the actual qmmm_env ALLOCATE (qmmm_env) qmmm_env%qs_env => qs_env qmmm_env%fist_env => fist_env qmmm_env%qm => qmmm_env_qm ! The qmmm_env inherits our ref_cout for qmmm_env_qm, fist_env, qs_env - ! An expection is qmmm_env_mm, because it's buried in the fist_env + ! An exception is qmmm_env_mm, because it's buried in the fist_env CALL qmmm_env_mm_release(qmmm_env_mm) CALL section_vals_val_set(force_env_section, "METHOD", i_val=do_qmmm) diff --git a/src/qmmm_image_charge.F b/src/qmmm_image_charge.F index 0a2a3a9d36..74e3a9223a 100644 --- a/src/qmmm_image_charge.F +++ b/src/qmmm_image_charge.F @@ -878,7 +878,7 @@ CONTAINS ! ************************************************************************************************** !> \brief calculates potential of the metal (image potential) given a set of -!> coefficents coeff +!> coefficients coeff !> \param v_metal_rspace potential generated by rho_metal in real space !> \param coeff expansion coefficients of the image charge density, i.e. !> rho_metal=sum_a c_a*g_a diff --git a/src/qmmm_pw_grid.F b/src/qmmm_pw_grid.F index af6ad8cc14..8645363412 100644 --- a/src/qmmm_pw_grid.F +++ b/src/qmmm_pw_grid.F @@ -110,7 +110,7 @@ CONTAINS !> \param pw_mode ... !> \par History !> 08.2004 created [tlaino] -!> 04.2005 completly rewritten the duplicate routine, fixed parallel +!> 04.2005 completely rewritten the duplicate routine, fixed parallel !> behaviour, narrowed scope to copy to non pbc and renamed !> accordingly [fawzi] !> 06.2007 moved to new module [jgh] diff --git a/src/qs_cdft_types.F b/src/qs_cdft_types.F index 10269826c9..d7e24db0b0 100644 --- a/src/qs_cdft_types.F +++ b/src/qs_cdft_types.F @@ -143,7 +143,7 @@ MODULE qs_cdft_types !> \param reuse_precond logical which determines if a preconditioner can be reused !> \param purge_history logical which determines if the wfn/constraint history can be purged !> \param should_purge logical which determines if purging should take place after this CDFT SCF loop -!> \param calculate_metric logical which determines if the ET coupling reliablity metric is computed +!> \param calculate_metric logical which determines if the ET coupling reliability metric is computed !> \param fragment_density use isolated fragment densities as a reference for the constraint !> \param fragments_integrated logical to determine if the fragment densities have been integrated !> \param flip_fragment should the spin difference density of the either fragment be flipped diff --git a/src/qs_charges_types.F b/src/qs_charges_types.F index a968ca9905..83c9b31d0c 100644 --- a/src/qs_charges_types.F +++ b/src/qs_charges_types.F @@ -30,7 +30,7 @@ MODULE qs_charges_types !> \param total_rho_rspace total charge in the real space !> \param total_rho_gspace total charge in the g space !> \note -!> this type is loosing the reason to exist... +!> this type is losing the reason to exist... !> \par History !> 10.2002 created [fawzi] !> 11.2002 moved total_rho_elec_rspace to qs_rho_type diff --git a/src/qs_collocate_density.F b/src/qs_collocate_density.F index f6fb906e0b..4f2527a406 100644 --- a/src/qs_collocate_density.F +++ b/src/qs_collocate_density.F @@ -187,7 +187,7 @@ CONTAINS CALL pw_env_get(pw_env, auxbas_rs_grid=rs_rho, & auxbas_pw_pool=auxbas_pw_pool) cube_info = pw_env%cube_info(1) - ! be careful in parallel nsmax is choosen with multigrid in mind! + ! be careful in parallel nsmax is chosen with multigrid in mind! CALL rs_grid_retain(rs_rho) CALL rs_grid_zero(rs_rho) @@ -370,7 +370,7 @@ CONTAINS CALL pw_env_get(pw_env, auxbas_rs_grid=rs_rho, & auxbas_pw_pool=auxbas_pw_pool) cube_info = pw_env%cube_info(1) - ! be careful in parallel nsmax is choosen with multigrid in mind! + ! be careful in parallel nsmax is chosen with multigrid in mind! CALL rs_grid_retain(rs_rho) CALL rs_grid_zero(rs_rho) @@ -896,7 +896,7 @@ CONTAINS CALL pw_env_get(pw_env, auxbas_rs_grid=rs_rho, & auxbas_pw_pool=auxbas_pw_pool) cube_info = pw_env%cube_info(1) - ! be careful in parallel nsmax is choosen with multigrid in mind! + ! be careful in parallel nsmax is chosen with multigrid in mind! CALL rs_grid_retain(rs_rho) CALL rs_grid_zero(rs_rho) diff --git a/src/qs_density_mixing_types.F b/src/qs_density_mixing_types.F index d77ed042d6..6e4558789c 100644 --- a/src/qs_density_mixing_types.F +++ b/src/qs_density_mixing_types.F @@ -739,7 +739,7 @@ CONTAINS CALL keyword_release(keyword) CALL keyword_create(keyword, __LOCATION__, name="GMIX_P", & - description="Activate the mixing of the denisty matrix, using the same"// & + description="Activate the mixing of the density matrix, using the same"// & " mixing coefficient applied for the g-space mixing.", & repeats=.FALSE., & lone_keyword_l_val=.TRUE., & diff --git a/src/qs_dftb_utils.F b/src/qs_dftb_utils.F index a4258c198a..664fbced04 100644 --- a/src/qs_dftb_utils.F +++ b/src/qs_dftb_utils.F @@ -955,7 +955,7 @@ CONTAINS ! ! spline part ! - ! This part is kind of proprietary Paderborn code and I won't reverse-engeneer + ! This part is kind of proprietary Paderborn code and I won't reverse-engineer ! everything in detail. What is obvious is documented. ! ! This part has 4 regions: diff --git a/src/qs_diis.F b/src/qs_diis.F index cb5ee1e908..db63061de6 100644 --- a/src/qs_diis.F +++ b/src/qs_diis.F @@ -370,7 +370,7 @@ CONTAINS END DO - ! Check, if a DIIS step is appropiate + ! Check, if a DIIS step is appropriate diis_step = ((diis_buffer%ncall >= my_nmixing) .AND. (delta < eps_diis)) @@ -669,7 +669,7 @@ CONTAINS END DO ! ------ Loop-ispin----END - ! Check, if a DIIS step is appropiate + ! Check, if a DIIS step is appropriate diis_step = (diis_buffer%ncall >= my_nmixing) diff --git a/src/qs_dispersion_nonloc.F b/src/qs_dispersion_nonloc.F index 9b5bffbdb4..2f35a35283 100644 --- a/src/qs_dispersion_nonloc.F +++ b/src/qs_dispersion_nonloc.F @@ -336,7 +336,7 @@ CONTAINS !! constant*rho^(3/4)*P_i(q0(rho, gradient_rho)) for rVV10 where P_i is a polynomial that !! interpolates a Kronecker delta function at the point q_i (taken from the q_mesh) and q0 is !! the saturated version of q. - !! q is defined in equations 11 and 12 of DION and the saturation proceedure is defined in equation 5 + !! q is defined in equations 11 and 12 of DION and the saturation procedure is defined in equation 5 !! of soler. This is the biggest memory consumer in the method since the thetas array is !! (total # of FFT points)*Nqs complex numbers. In a parallel run, each processor will hold the !! values of all the theta functions on just the points assigned to it. @@ -1374,7 +1374,7 @@ CONTAINS !$OMP DO DO P_i = 1, Nx - !! In the Soler method, the polynomials that are interpolated are Kronecker delta funcions + !! In the Soler method, the polynomials that are interpolated are Kronecker delta functions !! at a particular q point. So, we set all y values to 0 except the one corresponding to !! the particular function P_i. !! ---------------------------------------------------------------------------------------- diff --git a/src/qs_environment_methods.F b/src/qs_environment_methods.F index 59a9bb702e..36072b523f 100644 --- a/src/qs_environment_methods.F +++ b/src/qs_environment_methods.F @@ -243,7 +243,7 @@ CONTAINS cell=cell) IF (ANY(new_pw_env%cell_hmat /= cell%hmat)) THEN - ! only rebuild if nessecary + ! only rebuild if necessary new_pw_env%cell_hmat = cell%hmat CALL pw_env_rebuild(new_pw_env, qs_env=qs_env) diff --git a/src/qs_external_density.F b/src/qs_external_density.F index 73fcbdbfeb..1013aca0c7 100644 --- a/src/qs_external_density.F +++ b/src/qs_external_density.F @@ -181,7 +181,7 @@ CONTAINS ELSE master = 0 CALL mp_recv(buffer(lbounds(3):ubounds(3)), master, tag, gid) -! WRITE(*,*) my_rank," recieving from master" +! WRITE(*,*) my_rank," receiving from master" ENDIF CALL mp_sync(gid) diff --git a/src/qs_external_potential.F b/src/qs_external_potential.F index 19e6fb17eb..b03a351f76 100644 --- a/src/qs_external_potential.F +++ b/src/qs_external_potential.F @@ -214,7 +214,7 @@ CONTAINS !> \param ext_pot_section ... !> \param func external potential at r !> \param dfunc derivative of the external potential at r -!> \param calc_derivatives Whether to calulate dfunc +!> \param calc_derivatives Whether to calculate dfunc !> \date 12.2009 !> \par History !> 12.2009 created [tlaino] diff --git a/src/qs_fb_atomic_halo_types.F b/src/qs_fb_atomic_halo_types.F index 9692997959..49bd5f942c 100644 --- a/src/qs_fb_atomic_halo_types.F +++ b/src/qs_fb_atomic_halo_types.F @@ -379,7 +379,7 @@ CONTAINS END SUBROUTINE fb_atomic_halo_set ! ************************************************************************************************** -!> \brief Sort the list of atomic indices in the halo in accending order. +!> \brief Sort the list of atomic indices in the halo in ascending order. !> The atomic_halo must not be empty !> \param atomic_halo the atomic_halo object !> \author Lianheng Tong (LT) lianheng.tong@kcl.ac.uk diff --git a/src/qs_fb_atomic_matrix_methods.F b/src/qs_fb_atomic_matrix_methods.F index 27b8616f13..398c08b5f1 100644 --- a/src/qs_fb_atomic_matrix_methods.F +++ b/src/qs_fb_atomic_matrix_methods.F @@ -162,7 +162,7 @@ CONTAINS atomic_matrix = 0.0_dp END IF - ! generate send and receiv atomic pairs + ! generate send and receive atomic pairs CALL fb_com_atom_pairs_create(atom_pairs_send) CALL fb_com_atom_pairs_create(atom_pairs_recv) CALL fb_atmatrix_generate_com_pairs(dbcsr_mat, & @@ -416,7 +416,7 @@ CONTAINS ! **************************************************************************** !> \brief generate list of blocks (atom pairs) of a DBCSR matrix to be -!> sent and recived in order to construct an atomic matrix +!> sent and received in order to construct an atomic matrix !> corresponding to a given atomic halo. This version is for the case !> when we do MPI communications at each step, for each atomic matrix. !> \param dbcsr_mat : The DBCSR matrix the atom blocks come from @@ -484,11 +484,11 @@ CONTAINS ! generate recv task list (tasks_recv) - ! a recv task corresponds to the copying or transfering of a + ! a recv task corresponds to the copying or transferring of a ! matrix block in the part of the DBCSR matrix owned by the src ! proc to this proc in order to construct the atomic matrix ! corresponding to the given atomic halo. As an upper-bound, the - ! number of matrix blocks requred do not exceed natoms_in_halo**2 + ! number of matrix blocks required do not exceed natoms_in_halo**2 ntasks_recv = natoms_in_halo*natoms_in_halo ALLOCATE (tasks_recv(TASK_N_RECORDS, ntasks_recv)) @@ -611,7 +611,7 @@ CONTAINS ! **************************************************************************** !> \brief generate list of blocks (atom pairs) of a DBCSR matrix to be -!> sent and recived in order to construct all local atomic matrices +!> sent and received in order to construct all local atomic matrices !> corresponding to the atomic halos. This version is for the case !> when we do MPI communications collectively in one go at the !> beginning. diff --git a/src/qs_fb_com_tasks_types.F b/src/qs_fb_com_tasks_types.F index 929efb50bc..fe1455de09 100644 --- a/src/qs_fb_com_tasks_types.F +++ b/src/qs_fb_com_tasks_types.F @@ -64,9 +64,9 @@ MODULE qs_fb_com_tasks_types INTEGER, PRIVATE, SAVE :: last_fb_com_atom_pairs_id = 0 ! ********************************************************************** -! explaination on format of task lists (same for tasks_recv and tasks_send): +! explanation on format of task lists (same for tasks_recv and tasks_send): ! tasks_recv has dimension (4, ntasks_recv), and stores information on -! the block to be copied or transfered +! the block to be copied or transferred ! - tasks_recv(TASK_DEST,itask) = destination MPI rank of itask-th task ! - tasks_recv(TASK_SRC,itask) = source MPI rank of itask-th task ! - tasks_recv(TASK_PAIR,itask) = compressed pair indices of the block of itask-th task @@ -1223,7 +1223,7 @@ CONTAINS ! **************************************************************************** !> \brief Given send and recv fb_com_atom_pair object, distribute the matrix -!> blocks stored in a fb_matrix_data object to a compatable DBCSR +!> blocks stored in a fb_matrix_data object to a computable DBCSR !> matrix. It is assumed in this subroutine that the sizes of each !> block stored in fb_matrix_data object is consistent with the !> pre-defined block sizes in the DBCSR matrix. diff --git a/src/qs_fb_distribution_methods.F b/src/qs_fb_distribution_methods.F index 9aa04f3c03..955b0fb5d2 100644 --- a/src/qs_fb_distribution_methods.F +++ b/src/qs_fb_distribution_methods.F @@ -269,10 +269,10 @@ CONTAINS EXIT preferred END IF END DO preferred - ! if no preferred process is avaliable, move to a proc in + ! if no preferred process is available, move to a proc in ! the sorted list that has cost less than average. remember ! that some of the proc may have already taken redistributed - ! atoms, and thus may beome unavaliable (full) + ! atoms, and thus may become unavailable (full) IF (.NOT. move_happened) THEN ! searching from the proc with the least initial cost next_in_line: DO ii = 1, nprocs diff --git a/src/qs_fb_env_methods.F b/src/qs_fb_env_methods.F index b183c68511..b1cbd6aa38 100644 --- a/src/qs_fb_env_methods.F +++ b/src/qs_fb_env_methods.F @@ -348,7 +348,7 @@ CONTAINS CALL dbcsr_finalize(matrix_filtered_ks) ! create DBCSR filtered S (overlap) matrix. Note that - ! matrix_s(1)%matrix is the orginal overlap matrix---the rest in + ! matrix_s(1)%matrix is the original overlap matrix---the rest in ! the array are derivatives, and it should not depend on ! spin. HOWEVER, since the filter matrix is constructed from KS ! matrix, and does depend on spin, the filtered S also becomes @@ -541,7 +541,7 @@ CONTAINS mo_coeff=mo_coeff_filtered, & kTS=kTS_filtered, & mu=mu_filtered) - ! first set all the relevent scalars + ! first set all the relevant scalars CALL set_mo_set(mo_set=mos(ispin)%mo_set, & homo=homo_filtered, & lfomo=lfomo_filtered, & @@ -1049,7 +1049,7 @@ CONTAINS END IF END DO ! we have got enough trial functions when we have enough - ! basis functions to accomodate the number of electrons, + ! basis functions to accommodate the number of electrons, ! AND that that we have included all the first zeta ! orbitals of an angular momentum quantum number l IF (((lshell .GT. old_lshell) .OR. (lshell .EQ. lmax(iset))) .AND. & @@ -1129,7 +1129,7 @@ CONTAINS !> and their corresponding logical locations allocated, although !> the blocks does not have to be the same size as the original !> \param matrix_out : DBCSR matrix whose blocks are to be allocated -!> \param matrix_in : DBCSR matrix with exising sparse structure that +!> \param matrix_in : DBCSR matrix with existing sparse structure that !> is to be copied !> \author Lianheng Tong (LT) lianheng.tong@kcl.ac.uk ! ************************************************************************************************** diff --git a/src/qs_fb_filter_matrix_methods.F b/src/qs_fb_filter_matrix_methods.F index 510d18a03e..474705bfc2 100644 --- a/src/qs_fb_filter_matrix_methods.F +++ b/src/qs_fb_filter_matrix_methods.F @@ -961,7 +961,7 @@ CONTAINS !> in order to construct the filter matrix for each atomic halo. !> This version is for use with fb_fltrmat_build, where MPI !> communications are done at each step -!> \param filter_mat : DBCSR formated filter matrix +!> \param filter_mat : DBCSR formatted filter matrix !> \param atomic_halo : the halo that contributes to a blk !> col of the filter matrix !> \param para_env : cp2k parallel environment @@ -1022,7 +1022,7 @@ CONTAINS ! owner atom of each halo. The row atom block index for each ! filter matrix block corresponding to each col are the halo atoms ! of the corresponding halos. Filter matrix is non-symmetric: it - ! is non-square, because the blocks themselves are non-sqaure + ! is non-square, because the blocks themselves are non-square CALL fb_atomic_halo_get(atomic_halo=atomic_halo, & owner_atom=jatom_global, & @@ -1098,9 +1098,9 @@ CONTAINS ! ************************************************************************************************** !> \brief generate the list of blocks (atom pairs) to be sent and received !> in order to construct the filter matrix for each atomic halo. -!> This vesion is for use with fb_fltrmat_build_2, where MPI +!> This version is for use with fb_fltrmat_build_2, where MPI !> communications are done collectively. -!> \param filter_mat : DBCSR formated filter matrix +!> \param filter_mat : DBCSR formatted filter matrix !> \param atomic_halos : set of all local atomic halos contributing to the !> filter matrix !> \param para_env : cp2k parallel environment @@ -1154,7 +1154,7 @@ CONTAINS ! owner atom of each halo. The row atom block index for each ! filter matrix block corresponding to each col are the halo atoms ! of the corresponding halos. Filter matrix is non-symmetric: it - ! is non-square, because the blocks themselves are non-sqaure + ! is non-square, because the blocks themselves are non-square CALL fb_atomic_halo_list_get(atomic_halos=atomic_halos, & nhalos=nhalos, & diff --git a/src/qs_fb_hash_table_types.F b/src/qs_fb_hash_table_types.F index 8ef41053ad..57591ecef9 100644 --- a/src/qs_fb_hash_table_types.F +++ b/src/qs_fb_hash_table_types.F @@ -447,7 +447,7 @@ CONTAINS guess = fb_hash_table_hash_function(hash_table, key) ! then search for key and stop at first empty slot from guess to - ! nmax. using the same linear probe for adding and retreiving + ! nmax. using the same linear probe for adding and retrieving ! makes all non-empty keys being put before the first empty slot. DO islot = guess, hash_table%obj%nmax IF ((hash_table%obj%table(islot)%key == key) .OR. & diff --git a/src/qs_harmonics_atom.F b/src/qs_harmonics_atom.F index 0c2f09d6a7..dd3fba4b44 100644 --- a/src/qs_harmonics_atom.F +++ b/src/qs_harmonics_atom.F @@ -236,7 +236,7 @@ CONTAINS ! ! The derivatives dslm_dxyz and its expansions my_CG_dxyz and my_CG_dxyz_asymm ! are NOT the dSlm/dx but the scaled by r**(l-1) derivatives of the monomial - ! terms x^n1 y^n2 z^n3 tranformed by spherical harmonics expansion coefficients + ! terms x^n1 y^n2 z^n3 transformed by spherical harmonics expansion coefficients ! DO ia = 1, na DO l = 0, indso(1, max_s_harm) diff --git a/src/qs_kpp1_env_methods.F b/src/qs_kpp1_env_methods.F index a492b8fccc..12b094dea8 100644 --- a/src/qs_kpp1_env_methods.F +++ b/src/qs_kpp1_env_methods.F @@ -126,7 +126,7 @@ CONTAINS END SUBROUTINE kpp1_create ! ************************************************************************************************** -!> \brief calcualtes the k_p_p1 kernel of the pertubation theory +!> \brief calcualtes the k_p_p1 kernel of the perturbation theory !> \param kpp1_env the kpp1 environment in which perform the calculation !> \param p_env ... !> \param qs_env kpp1's qs_env @@ -486,7 +486,7 @@ CONTAINS END SUBROUTINE kpp1_calc_k_p_p1 ! ************************************************************************************************** -!> \brief calcualtes the k_p_p1 kernel of the pertubation theory with finite +!> \brief calcualtes the k_p_p1 kernel of the perturbation theory with finite !> differences !> \param qs_env kpp1's qs_env !> \param k_p_p1 the sparse matrix that will contain the kernel k_p_p1 diff --git a/src/qs_ks_methods.F b/src/qs_ks_methods.F index 34ff677354..37101886af 100644 --- a/src/qs_ks_methods.F +++ b/src/qs_ks_methods.F @@ -663,7 +663,7 @@ CONTAINS ksmat => ks_matrix(:, 1) CALL kg_ekin_subset(qs_env, ksmat, ekin_mol, calculate_forces, do_kernel=.FALSE.) - ! substract kg corr from the total energy + ! subtract kg corr from the total energy energy%exc = energy%exc - ekin_mol END IF @@ -714,7 +714,7 @@ CONTAINS CPASSERT(nimages == 1) ksmat => ks_matrix(:, 1) CALL kg_ekin_subset(qs_env, ksmat, ekin_mol, calculate_forces, do_kernel=.FALSE.) - ! substract kg corr from the total energy + ! subtract kg corr from the total energy energy%exc = energy%exc - ekin_mol ! virial corrections IF (use_virial .AND. calculate_forces) THEN diff --git a/src/qs_ks_utils.F b/src/qs_ks_utils.F index 775db88da3..1867b01fec 100644 --- a/src/qs_ks_utils.F +++ b/src/qs_ks_utils.F @@ -1462,7 +1462,7 @@ CONTAINS IF (dft_control%apply_efield_field) THEN v_rspace%pw%cr3d = v_rspace%pw%cr3d+v_efield_rspace%pw%cr3d END IF - ! extra contribution attributed to the dependecy of the dielectric constant to the charge density + ! extra contribution attributed to the dependency of the dielectric constant to the charge density IF (poisson_env%parameters%solver .EQ. pw_poisson_implicit) THEN dvol = poisson_env%implicit_env%v_eps%pw_grid%dvol v_rspace%pw%cr3d = v_rspace%pw%cr3d+poisson_env%implicit_env%v_eps%cr3d*dvol diff --git a/src/qs_linres_atom_current.F b/src/qs_linres_atom_current.F index 65595cd086..dccdc663de 100644 --- a/src/qs_linres_atom_current.F +++ b/src/qs_linres_atom_current.F @@ -379,7 +379,7 @@ CONTAINS IF (n_cont_a .EQ. 0 .OR. n_cont_b .EQ. 0) CYCLE ! thanks to the linearity of the response, we - ! can avoid computing soft-soft interations. + ! can avoid computing soft-soft interactions. ! those terms are already included in the ! regular grid. IF (sgf_soft_only_a .AND. sgf_soft_only_b) CYCLE diff --git a/src/qs_linres_current.F b/src/qs_linres_current.F index b1644b73f1..26b641d2b6 100644 --- a/src/qs_linres_current.F +++ b/src/qs_linres_current.F @@ -157,7 +157,7 @@ CONTAINS !> In the GAPW case one need to collocate on the PW grid only the soft part !> while the rest goes on Lebedev grids !> The contributions to the shift and to the susceptibility will be -!> calulated separately and added only at the end +!> calculated separately and added only at the end !> The calculation of the shift tensor is performed on the position of the atoms !> and on other selected points in real space summing up the contributions !> from the PW grid current density and the local densities diff --git a/src/qs_linres_current_utils.F b/src/qs_linres_current_utils.F index df902b8d85..6b5975ce42 100644 --- a/src/qs_linres_current_utils.F +++ b/src/qs_linres_current_utils.F @@ -1242,7 +1242,7 @@ CONTAINS ! for the chemical shift we need 6 psi1, i.e. 6 optimization procedures ! They become 9 if full nmr is calculated, i.e. with the correction term too ! All of them are required at the end of the optimization procedure - ! if the current density and the induced fiels have to be calculated + ! if the current density and the induced field have to be calculated ! If instead only the shift is needed, only one psi1 should be enough, providing ! that after every optimization the corresponding shift contribution is calculated ! prepare the psi1 diff --git a/src/qs_linres_methods.F b/src/qs_linres_methods.F index b9d131d4fd..46b5d7d73c 100644 --- a/src/qs_linres_methods.F +++ b/src/qs_linres_methods.F @@ -418,7 +418,7 @@ CONTAINS ENDIF ENDIF ! - ! initalization of the linear solver + ! initialization of the linear solver ! ! A * x0 CALL apply_op(qs_env, p_env, psi0_order, psi1, Ap, chc) diff --git a/src/qs_linres_module.F b/src/qs_linres_module.F index 67dcee4e67..fa119c4225 100644 --- a/src/qs_linres_module.F +++ b/src/qs_linres_module.F @@ -317,7 +317,7 @@ CONTAINS REPEAT("=", 79) WRITE (UNIT=iounit, FMT="(T2,A)") & - "LINRES| Properties to be calulated:" + "LINRES| Properties to be calculated:" CALL section_vals_val_get(lr_section, "NMR%_SECTION_PARAMETERS_", l_val=do_it) IF (do_it) WRITE (UNIT=iounit, FMT="(T62,A)") "NMR Chemical Shift" CALL section_vals_val_get(lr_section, "EPR%_SECTION_PARAMETERS_", l_val=do_it) diff --git a/src/qs_linres_op.F b/src/qs_linres_op.F index 6edf4b5789..29aee5de08 100644 --- a/src/qs_linres_op.F +++ b/src/qs_linres_op.F @@ -106,7 +106,7 @@ CONTAINS !> is applied, or better the center of charge of the psi0 is !> used to define the position operator !> The centers of the orbitals result form the orbital localization procedure -!> that typicaly uses the berry phase operator to define the Wannier centers. +!> that typically uses the berry phase operator to define the Wannier centers. ! ************************************************************************************************** SUBROUTINE current_operators(current_env, qs_env) diff --git a/src/qs_loc_methods.F b/src/qs_loc_methods.F index eb5f2707a5..98bce7204a 100644 --- a/src/qs_loc_methods.F +++ b/src/qs_loc_methods.F @@ -843,7 +843,7 @@ CONTAINS !> 08.2005 created [MI] !> \author MI !> \note -!> This routine shoul not be in this module +!> This routine should not be in this module ! ************************************************************************************************** SUBROUTINE qs_print_cubes(qs_env, mo_coeff, nstates, state_list, centers, & print_key, root, ispin, idir, state0, file_position) diff --git a/src/qs_loc_types.F b/src/qs_loc_types.F index 5254f8d207..c644918dee 100644 --- a/src/qs_loc_types.F +++ b/src/qs_loc_types.F @@ -103,7 +103,7 @@ MODULE qs_loc_types END TYPE qs_loc_env_new_type ! ************************************************************************************************** -!> \brief A type that holds controling information for the +!> \brief A type that holds controlling information for the !> calculation of the spread of wfn and the optimization of !> the spread functional !> \param ref_count ... diff --git a/src/qs_matrix_pools.F b/src/qs_matrix_pools.F index 1f29b3267c..0a47caf516 100644 --- a/src/qs_matrix_pools.F +++ b/src/qs_matrix_pools.F @@ -55,11 +55,11 @@ MODULE qs_matrix_pools !> \param mosub_mosub_fm_pools pools with (mosub x mosub) full matrixes, where mosub !> are a subset of the mos !> -!> \param maxao_maxao_fm_pools pool of matrixes big enough to accomodate any +!> \param maxao_maxao_fm_pools pool of matrixes big enough to accommodate any !> aoxao matrix (useful for temp matrixes) -!> \param maxao_maxmo_fm_pools pool of matrixes big enough to accomodate any +!> \param maxao_maxmo_fm_pools pool of matrixes big enough to accommodate any !> aoxmo matrix (useful for temp matrixes) -!> \param maxmo_maxmo_fm_pools pool of matrixes big enough to accomodate any +!> \param maxmo_maxmo_fm_pools pool of matrixes big enough to accommodate any !> moxmo matrix (useful for temp matrixes) !> \par History !> 04.2003 created [fawzi] diff --git a/src/qs_mo_types.F b/src/qs_mo_types.F index ccf150d15e..22c76a18b6 100644 --- a/src/qs_mo_types.F +++ b/src/qs_mo_types.F @@ -185,7 +185,7 @@ CONTAINS ! ************************************************************************************************** !> \brief Allocates a mo set and partially initializes it (nao,nmo,nelectron, -!> and flexible_electron_count are vaild). +!> and flexible_electron_count are valid). !> For the full initialization you need to call init_mo_set !> \param mo_set the mo_set to allocate !> \param nao number of atom orbitals diff --git a/src/qs_moments.F b/src/qs_moments.F index cc8e2be5b1..69832b9a04 100644 --- a/src/qs_moments.F +++ b/src/qs_moments.F @@ -226,7 +226,7 @@ CONTAINS IF (inode == 1) last_jatom = 0 - ! this guarentees minimum image convention + ! this guarantees minimum image convention ! anything else would not make sense IF (jatom == last_jatom) THEN CYCLE @@ -751,7 +751,7 @@ CONTAINS IF (inode == 1) last_jatom = 0 - ! this guarentees minimum image convention + ! this guarantees minimum image convention ! anything else would not make sense IF (jatom == last_jatom) THEN CYCLE diff --git a/src/qs_nl_hash_table_types.F b/src/qs_nl_hash_table_types.F index 10e92e369b..2d602d3d7d 100644 --- a/src/qs_nl_hash_table_types.F +++ b/src/qs_nl_hash_table_types.F @@ -395,7 +395,7 @@ CONTAINS guess = nl_hash_table_hash_function(hash_table, key) ! then search for key and stop at first empty slot from guess to - ! nmax. using the same linear probe for adding and retreiving + ! nmax. using the same linear probe for adding and retrieving ! makes all non-empty keys being put before the first empty slot. DO islot = guess, hash_table%obj%nmax IF ((hash_table%obj%table(islot)%key == key) .OR. & diff --git a/src/qs_o3c_methods.F b/src/qs_o3c_methods.F index ea68468ac5..919accc542 100644 --- a/src/qs_o3c_methods.F +++ b/src/qs_o3c_methods.F @@ -779,7 +779,7 @@ CONTAINS END DO END IF - ! Mulitple threads with same irow, icol but different katom (same even in PBCs) can try + ! Multiple threads with same irow, icol but different katom (same even in PBCs) can try ! to access the dbcsr block at the same time. Prevent that by CRITICAL section but keep ! computations before hand in order to retain speed diff --git a/src/qs_p_env_types.F b/src/qs_p_env_types.F index cf4156d504..459886423b 100644 --- a/src/qs_p_env_types.F +++ b/src/qs_p_env_types.F @@ -46,7 +46,7 @@ MODULE qs_p_env_types !> \param kpp 1: the kpp1 matrix (make it temporary?) !> \param m_epsilon minus epsilon: - !> \param psi 0d: the dual basis of psi0: psi0 (psi0^T S psi0)^-1 -!> \param S_psi 0: S times psi0, cached for performace reasons +!> \param S_psi 0: S times psi0, cached for performance reasons !> \param Smo_inv inverse of the mo overlap: (psi0^T S psi0)^-1 !> \param kpp 1_env: environment for the calculation of kpp1 !> \param rho 1: the density rho1 diff --git a/src/qs_resp.F b/src/qs_resp.F index d975f85de1..294879c646 100644 --- a/src/qs_resp.F +++ b/src/qs_resp.F @@ -362,7 +362,7 @@ CONTAINS END SUBROUTINE resp_dealloc ! ************************************************************************************************** -!> \brief intializes the resp fit. Getting the parameters +!> \brief initializes the resp fit. Getting the parameters !> \param resp_env the resp environment !> \param rep_sys structure for repeating input sections defining fit points !> \param subsys ... @@ -461,7 +461,7 @@ CONTAINS IF (rep_sys(i)%p_resp%length <= EPSILON(0.0_dp)) THEN CPABORT("Parameter LENGTH in SLAB_SAMPLING has to be larger than zero.") END IF - !list of atoms specifing the surface + !list of atoms specifying the surface CALL build_atom_list(slab_section, subsys, rep_sys(i)%p_resp%atom_surf_list, rep=i) END DO END IF @@ -1473,7 +1473,7 @@ CONTAINS resp_env%rhs(ncons_v) = dft_control%charge ENDIF - ! explict constraints + ! explicit constraints DO i = 1, resp_env%ncons_sec CALL build_atom_list(cons_section, subsys, atom_list_cons, i) IF (.NOT. resp_env%equal_charges) THEN diff --git a/src/qs_rho_types.F b/src/qs_rho_types.F index 683444d167..2925275e6c 100644 --- a/src/qs_rho_types.F +++ b/src/qs_rho_types.F @@ -163,7 +163,7 @@ CONTAINS END SUBROUTINE qs_rho_release ! ************************************************************************************************** -!> \brief Deallocates all components, whithout deallocating rho_struct itself. +!> \brief Deallocates all components, without deallocating rho_struct itself. !> \param rho_struct ... !> \author Ole Schuett ! ************************************************************************************************** diff --git a/src/qs_scf_loop_utils.F b/src/qs_scf_loop_utils.F index 0ad529e6ba..8350932bcf 100644 --- a/src/qs_scf_loop_utils.F +++ b/src/qs_scf_loop_utils.F @@ -621,7 +621,7 @@ CONTAINS END SUBROUTINE qs_scf_undo_mixing ! ************************************************************************************************** -!> \brief Performes the updates rho (takes care of mixing as well) +!> \brief Performs the updates rho (takes care of mixing as well) !> \param rho ... !> \param qs_env ... !> \param scf_env ... @@ -655,7 +655,7 @@ CONTAINS END SUBROUTINE qs_scf_rho_update ! ************************************************************************************************** -!> \brief Performes the necessary steps before leaving innner scf loop +!> \brief Performs the necessary steps before leaving innner scf loop !> \param scf_env ... !> \param qs_env ... !> \param diis_step ... diff --git a/src/qs_scf_output.F b/src/qs_scf_output.F index 903ff3c777..4fdbf70d8d 100644 --- a/src/qs_scf_output.F +++ b/src/qs_scf_output.F @@ -749,7 +749,7 @@ CONTAINS " Reusing OT preconditioner: ", cdft_control%reuse_precond IF (cdft_control%reuse_precond) THEN WRITE (output_unit, '(A,I3,A,I3,A)') & - " using old preconditioner for upto ", & + " using old preconditioner for up to ", & cdft_control%max_reuse, " subsequent CDFT SCF" WRITE (output_unit, '(A,I3,A,I3,A)') & " iterations if the relevant loop converged in less than ", & diff --git a/src/qs_vxc.F b/src/qs_vxc.F index 6e2e68a755..22fc06eb53 100644 --- a/src/qs_vxc.F +++ b/src/qs_vxc.F @@ -74,10 +74,10 @@ CONTAINS !> \param rho_struct density for which v_xc is calculated !> \param xc_section ... !> \param vxc_rho will contain the v_xc part that depend on rho -!> (if one of the choosen xc functionals has it it is allocated and you +!> (if one of the chosen xc functionals has it it is allocated and you !> are responsible for it) !> \param vxc_tau will contain the kinetic (tau) part of v_xc -!> (if one of the choosen xc functionals has it it is allocated and you +!> (if one of the chosen xc functionals has it it is allocated and you !> are responsible for it) !> \param exc ... !> \param just_energy if true calculates just the energy, and does not diff --git a/src/qs_wf_history_types.F b/src/qs_wf_history_types.F index 4224bb8460..d148528520 100644 --- a/src/qs_wf_history_types.F +++ b/src/qs_wf_history_types.F @@ -48,7 +48,7 @@ MODULE qs_wf_history_types !> \param id_nr unique identification number !> \param ref_count reference count (see doc/ReferenceCounting.html) !> \note -!> keep trak also of occupation numbers and energies? +!> keep track also of occupation numbers and energies? !> \par History !> 02.2003 created [fawzi] !> 02.2005 wf_mol added [MI] diff --git a/src/rel_control_types.F b/src/rel_control_types.F index c41c840f30..cfa86a641d 100644 --- a/src/rel_control_types.F +++ b/src/rel_control_types.F @@ -7,7 +7,7 @@ !> \brief parameters that control a relativistic calculation !> \par History !> 09.2002 created [fawzi] (as scf_control_types.F) -!> 10.2008 modifed for relativistic control types (Jens Thar) +!> 10.2008 modified for relativistic control types (Jens Thar) !> \author Fawzi Mohamed ! ************************************************************************************************** MODULE rel_control_types diff --git a/src/rpa_communication.F b/src/rpa_communication.F index df4dc2e995..2304e60bbf 100644 --- a/src/rpa_communication.F +++ b/src/rpa_communication.F @@ -4,7 +4,7 @@ !--------------------------------------------------------------------------------------------------! ! ************************************************************************************************** -!> \brief Auxiliary rountines necessary to redistribute an fm_matrix from a +!> \brief Auxiliary routines necessary to redistribute an fm_matrix from a !> given blacs_env to another !> \par History !> 12.2012 created [Mauro Del Ben] @@ -258,7 +258,7 @@ CONTAINS IF (map_rec_size(proc_receive) > 0) THEN rec_counter = rec_counter + 1 - ! allocate the auxilliary index structure + ! allocate the auxiliary index structure ALLOCATE (buffer_rec(rec_counter)%indx(2, size_rec_buffer)) buffer_rec(rec_counter)%indx = 0 diff --git a/src/rpa_gw.F b/src/rpa_gw.F index 3f1c3e5755..32a0c60abc 100644 --- a/src/rpa_gw.F +++ b/src/rpa_gw.F @@ -1326,7 +1326,7 @@ CONTAINS .AND. PRESENT(Eigenval_scf_beta) .AND. PRESENT(vec_Sigma_x_gw_beta) .AND. & PRESENT(ic_corr_list_beta) .AND. PRESENT(fm_mo_coeff_occ_beta) .AND. PRESENT(fm_mo_coeff_virt_beta) .AND. & PRESENT(t_3c_overl_int_gw_RI_beta) .AND. PRESENT(t_3c_overl_int_gw_AO_beta)) THEN - my_open_shell = .TRUE. ! todo: this should be refactored (and any similar occurence of my_open_shell) + my_open_shell = .TRUE. ! todo: this should be refactored (and any similar occurrence of my_open_shell) END IF DO count_sc_GW0 = 1, iter_sc_GW0 @@ -3677,7 +3677,7 @@ CONTAINS END SUBROUTINE get_pade_parameters ! ************************************************************************************************** -!> \brief evalute pade function for a real value x_val +!> \brief evaluate pade function for a real value x_val !> \param x_val real value !> \param nparam number of pade parameters !> \param xpoints selection of points of the original complex function, i.e. here of Sigma_c(iomega) diff --git a/src/rpa_gw_kpoints.F b/src/rpa_gw_kpoints.F index 8490a6f3e4..75708c077a 100644 --- a/src/rpa_gw_kpoints.F +++ b/src/rpa_gw_kpoints.F @@ -612,7 +612,7 @@ CONTAINS END DO CALL invmat(matrix_lin_eqs, info) - ! check whether inversion was successfull + ! check whether inversion was successful CPASSERT(info == 0) ALLOCATE (wkp_W(num_lin_eqs)) @@ -698,7 +698,7 @@ CONTAINS END DO CALL invmat(matrix_lin_eqs, info) - ! check whether inversion was successfull + ! check whether inversion was successful CPASSERT(info == 0) ALLOCATE (wkp_W(num_lin_eqs)) diff --git a/src/rtp_admm_methods.F b/src/rtp_admm_methods.F index 3a70356551..f33114ae69 100644 --- a/src/rtp_admm_methods.F +++ b/src/rtp_admm_methods.F @@ -394,7 +394,7 @@ CONTAINS ncol=ncol, & alpha=alpha) - ! It is actually complex conjugate but i*i=-1 therfore it must be added + ! It is actually complex conjugate but i*i=-1 therefore it must be added CALL cp_dbcsr_plus_fm_fm_t(sparse_matrix=density_matrix_aux, & matrix_v=rtp_coeff_aux_fit(im)%matrix, & matrix_g=rtp_coeff_aux_fit(im)%matrix, & diff --git a/src/semi_empirical_int_ana.F b/src/semi_empirical_int_ana.F index c4089c9ee2..a4be273d21 100644 --- a/src/semi_empirical_int_ana.F +++ b/src/semi_empirical_int_ana.F @@ -614,7 +614,7 @@ CONTAINS ENDIF ! Only at the very end let's sum-up the several contributions energy/derivatives - ! This assignment should be method indipendent + ! This assignment should be method independent IF (l_enuc) THEN enuc = enuc_loc + scale + qcorr END IF @@ -869,8 +869,8 @@ CONTAINS ! ************************************************************************************************** !> \brief Calculates the ssss integral and analytical derivatives (main driver) -!> \param sepi paramters of atom i -!> \param sepj paramters of atom j +!> \param sepi parameters of atom i +!> \param sepj parameters of atom j !> \param rij interatomic distance !> \param ssss ... !> \param dssss derivative of (ssss) integral @@ -948,8 +948,8 @@ CONTAINS ! ************************************************************************************************** !> \brief Calculates the nuclear attraction integrals and analytical integrals (main driver) -!> \param sepi paramters of atom i -!> \param sepj paramters of atom j +!> \param sepi parameters of atom i +!> \param sepj parameters of atom j !> \param rij interatomic distance !> \param core ... !> \param dcore derivative of 4 X 2 array of electron-core attraction integrals @@ -1055,8 +1055,8 @@ CONTAINS ! ************************************************************************************************** !> \brief Calculates the nuclear attraction integrals and derivatives for sp basis -!> \param sepi paramters of atom i -!> \param sepj paramters of atom j +!> \param sepi parameters of atom i +!> \param sepj parameters of atom j !> \param rij interatomic distance !> \param dssss derivative of (ssss) integral !> derivatives are intended w.r.t. rij @@ -1148,8 +1148,8 @@ CONTAINS ! ************************************************************************************************** !> \brief Calculates the analytical derivative of the nuclear attraction !> integrals involving d orbitals -!> \param sepi paramters of atom i -!> \param sepj paramters of atom j +!> \param sepi parameters of atom i +!> \param sepj parameters of atom j !> \param rij interatomic distance !> \param dcore 4 X 2 array of electron-core attraction integrals !> The storage of the nuclear attraction integrals core(kl/ij) iS @@ -1562,8 +1562,8 @@ CONTAINS ! ************************************************************************************************** !> \brief Calculates the derivative and the value of two-electron repulsion !> integrals and the nuclear attraction integrals w.r.t. |r| -!> \param sepi paramters of atom i -!> \param sepj paramters of atom j +!> \param sepi parameters of atom i +!> \param sepj parameters of atom j !> \param rij interatomic distance !> \param rep rray of two-electron repulsion integrals !> \param rep_d array of two-electron repulsion integrals derivatives @@ -1659,8 +1659,8 @@ CONTAINS ! ************************************************************************************************** !> \brief Calculates the derivative and the value of two-electron repulsion !> integrals and the nuclear attraction integrals w.r.t. |r| - sp shells only -!> \param sepi paramters of atom i -!> \param sepj paramters of atom j +!> \param sepi parameters of atom i +!> \param sepj parameters of atom j !> \param rij interatomic distance !> \param drep array of derivatives of two-electron repulsion integrals !> \param rep array of two-electron repulsion integrals @@ -1731,8 +1731,8 @@ CONTAINS ! ************************************************************************************************** !> \brief Calculates the derivatives of the two-electron repulsion integrals - d shell only -!> \param sepi paramters of atom i -!> \param sepj paramters of atom j +!> \param sepi parameters of atom i +!> \param sepj parameters of atom j !> \param rij interatomic distance !> \param drep ... !> \param rep array of two-electron repulsion integrals diff --git a/src/semi_empirical_int_num.F b/src/semi_empirical_int_num.F index 7c936b47f9..90e7db64a9 100644 --- a/src/semi_empirical_int_num.F +++ b/src/semi_empirical_int_num.F @@ -212,8 +212,8 @@ CONTAINS ! ************************************************************************************************** !> \brief Calculates the derivative pf two-electron repulsion integrals and the !> nuclear attraction integrals w.r.t. |r| -!> \param sepi paramters of atom i -!> \param sepj paramters of atom j +!> \param sepi parameters of atom i +!> \param sepj parameters of atom j !> \param rij interatomic distance !> \param rep array of two-electron repulsion integrals !> \param se_taper ... @@ -254,8 +254,8 @@ CONTAINS ! ************************************************************************************************** !> \brief Calculates the two-electron repulsion integrals - sp shell only -!> \param sepi paramters of atom i -!> \param sepj paramters of atom j +!> \param sepi parameters of atom i +!> \param sepj parameters of atom j !> \param rij ... !> \param rep array of two-electron repulsion integrals !> \param se_int_control input parameters that control the calculation of SE @@ -719,8 +719,8 @@ CONTAINS ! ************************************************************************************************** !> \brief Calculates the SSSS integrals (main driver) -!> \param sepi paramters of atom i -!> \param sepj paramters of atom j +!> \param sepi parameters of atom i +!> \param sepj parameters of atom j !> \param rij interatomic distance !> \param ssss derivative of (ssss) integral !> derivatives are intended w.r.t. rij @@ -773,8 +773,8 @@ CONTAINS ! ************************************************************************************************** !> \brief Calculates the nuclear attraction integrals CORE (main driver) -!> \param sepi paramters of atom i -!> \param sepj paramters of atom j +!> \param sepi parameters of atom i +!> \param sepj parameters of atom j !> \param rij interatomic distance !> \param core derivative of 4 X 2 array of electron-core attraction integrals !> derivatives are intended w.r.t. rij @@ -918,8 +918,8 @@ CONTAINS ! ************************************************************************************************** !> \brief Calculates the nuclear attraction integrals involving d orbitals -!> \param sepi paramters of atom i -!> \param sepj paramters of atom j +!> \param sepi parameters of atom i +!> \param sepj parameters of atom j !> \param rij interatomic distance !> \param core 4 X 2 array of electron-core attraction integrals !> diff --git a/src/semi_empirical_par_utils.F b/src/semi_empirical_par_utils.F index 1c232bded3..0a8284ff5f 100644 --- a/src/semi_empirical_par_utils.F +++ b/src/semi_empirical_par_utils.F @@ -236,7 +236,7 @@ CONTAINS IF ((nqp(z) > 0) .OR. use_p_orbitals) natorb = natorb + 3 IF (extended_basis_set .AND. element_has_d(sep)) natorb = natorb + 5 IF (extended_basis_set .AND. element_has_f(sep)) natorb = natorb + 7 - ! Check and assignemnt + ! Check and assignment check = (natorb <= 4) .OR. (extended_basis_set) CPASSERT(check) sep%natorb = natorb diff --git a/src/sirius_interface.F b/src/sirius_interface.F index ecc4e74236..b50fd170d4 100644 --- a/src/sirius_interface.F +++ b/src/sirius_interface.F @@ -285,7 +285,7 @@ CONTAINS DO l = 0, 3 IF (gth_atompot%nl(l) == 0) CYCLE rl = gth_atompot%rcnl(l) -! we need to multiply by r so that data transfered to sirius are r \beta(r) not beta(r) +! we need to multiply by r so that data transferred to sirius are r \beta(r) not beta(r) ef(1:nmesh) = EXP(-0.5_dp*rp(1:nmesh)*rp(1:nmesh)/(rl*rl)) DO i = 1, gth_atompot%nl(l) pf = rl**(l + 0.5_dp*(4._dp*i - 1._dp)) diff --git a/src/sockets.c b/src/sockets.c index 693ce999d1..ebacb8419a 100644 --- a/src/sockets.c +++ b/src/sockets.c @@ -96,7 +96,7 @@ Args: { // creates a unix socket struct sockaddr_un serv_addr; - // fills up details of the socket addres + // fills up details of the socket address memset(&serv_addr, 0, sizeof(serv_addr)); serv_addr.sun_family = AF_UNIX; strcpy(serv_addr.sun_path, "/tmp/ipi_"); diff --git a/src/start/cp2k.F b/src/start/cp2k.F index 44cb9e2bdb..e0e9d3bba1 100644 --- a/src/start/cp2k.F +++ b/src/start/cp2k.F @@ -310,7 +310,7 @@ PROGRAM cp2k IF (ierr == 0) THEN IF (.NOT. echo_input) THEN WRITE (output_unit, "(A)") "SUCCESS, the input could be parsed correctly." - WRITE (output_unit, "(A)") " This is does not guarantee that this input is meaningful" + WRITE (output_unit, "(A)") " This does not guarantee that this input is meaningful" WRITE (output_unit, "(A)") " or will run successfully" ENDIF ELSE diff --git a/src/start/input_cp2k_motion.F b/src/start/input_cp2k_motion.F index c159505936..1aff12184d 100644 --- a/src/start/input_cp2k_motion.F +++ b/src/start/input_cp2k_motion.F @@ -1338,7 +1338,7 @@ CONTAINS usage="TYPE GOLD", & default_i_val=ls_gold, & enum_c_vals=s2a("NONE", "2PNT", "3PNT", "GOLD", "FIT"), & - enum_desc=s2a("take fixed lenght steps", & + enum_desc=s2a("take fixed length steps", & "extrapolate based on 2 points", & "extrapolate based on on 3 points", & "perform 1D golden section search of the minimum (very expensive)", & @@ -2624,7 +2624,7 @@ CONTAINS n_keywords=16, n_subsections=0, repeats=.FALSE.) ! ************************************************************************* - !> Printkeys for properites output + !> Printkeys for properties output ! ************************************************************************* NULLIFY (print_key) diff --git a/src/swarm/glbopt_history.F b/src/swarm/glbopt_history.F index 94ce8fff37..e94b0153cc 100644 --- a/src/swarm/glbopt_history.F +++ b/src/swarm/glbopt_history.F @@ -4,7 +4,7 @@ !--------------------------------------------------------------------------------------------------! ! ************************************************************************************************** -!> \brief History of minima, calulates, stores and compares fingerprints of minima. +!> \brief History of minima, calculates, stores and compares fingerprints of minima. !> Used by Minima Hopping and Minima Crawling. !> \author Ole Schuett ! ************************************************************************************************** @@ -105,7 +105,7 @@ CONTAINS ! ************************************************************************************************** !> \brief Helper routine for history_fingerprint. -!> Calulates a fingerprint based on inter-atomic distances. +!> Calculates a fingerprint based on inter-atomic distances. !> \param pos ... !> \param res ... !> \author Stefan Goedecker @@ -160,7 +160,7 @@ CONTAINS ! ************************************************************************************************** !> \brief Helper routine for history_fingerprint_match -!> Calulates the distance between two given fingerprints. +!> Calculates the distance between two given fingerprints. !> \param fp1 ... !> \param fp2 ... !> \return ... diff --git a/src/swarm/glbopt_input.F b/src/swarm/glbopt_input.F index 2730c41e31..2c1ae42032 100644 --- a/src/swarm/glbopt_input.F +++ b/src/swarm/glbopt_input.F @@ -101,7 +101,7 @@ CONTAINS CALL cp_print_key_section_create( & printkey, __LOCATION__, "PROGRESS_TRAJECTORY", & - description="Printkey to controll the writting of the progress trajectory. "// & + description="Printkey to control the writting of the progress trajectory. "// & "This trajectory contains the minima, which are lower in energy than the by then lowerest.", & print_level=low_print_level, common_iter_levels=1, & filename="", unit_str="angstrom") @@ -130,7 +130,7 @@ CONTAINS NULLIFY (history_section, keyword) CALL section_create(history_section, __LOCATION__, name="HISTORY", & - description="Section controling the history of visited minima and "// & + description="Section controlling the history of visited minima and "// & "how minima are recognized at a later point.", & repeats=.FALSE.) @@ -293,7 +293,7 @@ CONTAINS CALL keyword_release(keyword) CALL cp_print_key_section_create(printkey, __LOCATION__, "MINIMA_TRAJECTORY", & - description="Printkey to controll the writting of the minima trajectory. "// & + description="Printkey to control the writting of the minima trajectory. "// & "This trajectory contains all encountered local minima.", & print_level=low_print_level, common_iter_levels=1, & filename="", unit_str="angstrom") diff --git a/src/swarm/glbopt_mincrawl.F b/src/swarm/glbopt_mincrawl.F index c968d6ec2e..819c6f6bab 100644 --- a/src/swarm/glbopt_mincrawl.F +++ b/src/swarm/glbopt_mincrawl.F @@ -432,7 +432,7 @@ CONTAINS ! ************************************************************************************************** !> \brief Helper routine for mincrawl_register_minima. -!> Adds or substracts small Gaussian from a minimum's temp-distribution. +!> Adds or subtracts small Gaussian from a minimum's temp-distribution. !> \param this ... !> \param tempdist ... !> \param center ... diff --git a/src/swarm/glbopt_worker.F b/src/swarm/glbopt_worker.F index 658f44a4d8..8b6363c903 100644 --- a/src/swarm/glbopt_worker.F +++ b/src/swarm/glbopt_worker.F @@ -337,7 +337,7 @@ CONTAINS END FUNCTION fix_fragmentation ! ************************************************************************************************** -!> \brief Helper routine for fix_fragmentation, calulates atomic distance +!> \brief Helper routine for fix_fragmentation, calculates atomic distance !> \param positions ... !> \param i ... !> \param j ... @@ -353,7 +353,7 @@ CONTAINS END FUNCTION diff ! ************************************************************************************************** -!> \brief Helper routine for fix_fragmentation, calulates vector norm +!> \brief Helper routine for fix_fragmentation, calculates vector norm !> \param vec ... !> \return ... !> \author Ole Schuett diff --git a/src/swarm/swarm_worker.F b/src/swarm/swarm_worker.F index 8572b76580..b4af359c74 100644 --- a/src/swarm/swarm_worker.F +++ b/src/swarm/swarm_worker.F @@ -42,7 +42,7 @@ MODULE swarm_worker INTEGER :: iw = -1 INTEGER :: behavior = -1 TYPE(glbopt_worker_type), POINTER :: glbopt => Null() - !possbily more behaviors... + !possibly more behaviors... END TYPE swarm_worker_type CONTAINS diff --git a/src/task_list_methods.F b/src/task_list_methods.F index 71b5ea1077..f1a7530167 100644 --- a/src/task_list_methods.F +++ b/src/task_list_methods.F @@ -1981,7 +1981,7 @@ CONTAINS INTEGER, DIMENSION(:), POINTER :: index ! calculate list of atom pairs - ! fill pair list taking into acount symmetry + ! fill pair list taking into account symmetry natom8 = natoms nim8 = nimages @@ -2014,7 +2014,7 @@ CONTAINS atom_pair(i) = rs_descs(ilevel)%rs_desc%virtual2real(decode_rank(my_tasks(i)%destination, SIZE(rs_descs))) & *natom8*natom8*nim8 + (arow - 1)*natom8*nim8 + (acol - 1)*nim8 + (img - 1) ELSE - ! If we are recieving, then no conversion is needed as the rank is that of the process with the + ! If we are receiving, then no conversion is needed as the rank is that of the process with the ! required matrix block, and the ordering of the rs grid is irrelevant atom_pair(i) = decode_rank(my_tasks(i)%source, SIZE(rs_descs)) & *natom8*natom8*nim8 + (arow - 1)*natom8*nim8 + (acol - 1)*nim8 + (img - 1) diff --git a/src/tmc/input_cp2k_tmc.F b/src/tmc/input_cp2k_tmc.F index 23018fd501..8d0c08cd9f 100644 --- a/src/tmc/input_cp2k_tmc.F +++ b/src/tmc/input_cp2k_tmc.F @@ -132,7 +132,7 @@ CONTAINS CALL keyword_create(keyword, __LOCATION__, & name="TEMPERATURE", & - description="one temperatue OR for parallel tempering: "// & + description="one temperature OR for parallel tempering: "// & "Tmin Tmax or each temperature T1 T2 T3 ..."// & " If every single temperature is specified, "// & "do NOT use keyword NR_TEMPERATURE", & @@ -515,7 +515,7 @@ CONTAINS CPASSERT(.NOT. ASSOCIATED(section)) CALL section_create(section, __LOCATION__, name="TMC_ANALYSIS", & - description="Analysing the Markov Chain elments with the specified methods", & + description="Analysing the Markov Chain elements with the specified methods", & n_keywords=1, n_subsections=1, repeats=.FALSE.) CALL create_TMC_ana_kinds(section=section) @@ -539,7 +539,7 @@ CONTAINS CPASSERT(.NOT. ASSOCIATED(section)) CALL section_create(section, __LOCATION__, name="TMC_ANALYSIS_FILES", & - description="Analysing the Markov Chain elments with the specified methods, "// & + description="Analysing the Markov Chain elements with the specified methods, "// & "reading form default or specified files", & n_keywords=1, n_subsections=1, repeats=.FALSE.) @@ -555,7 +555,7 @@ CONTAINS CALL keyword_create(keyword, __LOCATION__, & name="TEMPERATURE", & - description="one temperatue OR for parallel tempering: "// & + description="one temperature OR for parallel tempering: "// & "Tmin Tmax or each temperature T1 T2 T3 ..."// & " If every single temperature is specified, "// & "do NOT use keyword NR_TEMPERATURE", & diff --git a/src/tmc/tmc_analysis.F b/src/tmc/tmc_analysis.F index 892437609e..3a38c1adc1 100644 --- a/src/tmc/tmc_analysis.F +++ b/src/tmc/tmc_analysis.F @@ -130,7 +130,7 @@ CONTAINS ELSE IF (SIZE(i_arr_tmp(:)) .EQ. 0) THEN nr_bins(:) = 1 ELSE - CPABORT("unknown amount of dimentions for the binning.") + CPABORT("unknown amount of dimensions for the binning.") END IF CALL tmc_ana_density_create(tmc_ana%density_3d, nr_bins) END IF @@ -224,7 +224,7 @@ CONTAINS ana_env%costum_cell_file_name = tmc_default_unspecified_name ana_env%costum_dip_file_name = tmc_default_unspecified_name - ! set the neccessary files for ... + ! set the necessary files for ... ! density IF (ASSOCIATED(ana_env%density_3d)) THEN ana_env%costum_pos_file_name = tmp_pos_file @@ -1176,7 +1176,7 @@ CONTAINS ana_env%pair_correl%conf_counter, " configurations" WRITE (file_ptr, *) "# using a bin size of ", & ana_env%pair_correl%step_lenght*au2a, & - "[A] (for Vol changes: refering to the reference cell)" + "[A] (for Vol changes: referring to the reference cell)" DO bin = 1, ana_env%pair_correl%nr_bins voldr = 4.0/3.0*PI*ana_env%pair_correl%step_lenght**3* & (REAL(bin, KIND=dp)**3 - REAL(bin - 1, KIND=dp)**3) diff --git a/src/tmc/tmc_cancelation.F b/src/tmc/tmc_cancelation.F index a587612a21..8ad6a98441 100644 --- a/src/tmc/tmc_cancelation.F +++ b/src/tmc/tmc_cancelation.F @@ -10,8 +10,8 @@ !> global tree element refers to it anymore !> - then also the ongoing calculation of these elements is not needed !> anymore => can be canceled -!> - MODULE: creates and hande a list of tree nodes -!> wich can be canceled +!> - MODULE: creates and handles a list of tree nodes +!> which can be canceled !> these elements are collected and canceled all in one !> from the master routine !> - the actual cancelation routine is implemented in master module and diff --git a/src/tmc/tmc_file_io.F b/src/tmc/tmc_file_io.F index 73be299798..0edeb98c77 100644 --- a/src/tmc/tmc_file_io.F +++ b/src/tmc/tmc_file_io.F @@ -65,7 +65,7 @@ CONTAINS !> \brief placing a character string at the end of a file name !> (instead of the ending) !> \param file_name original file name -!> \param extra string to be added before the file extention +!> \param extra string to be added before the file extension !> \return the new filename !> \author Mandes 11.2012 ! ************************************************************************************************** @@ -93,9 +93,9 @@ CONTAINS ! ************************************************************************************************** !> \brief placing a character string at the end of a file name -!> (before the file extention) +!> (before the file extension) !> \param file_name original file name -!> \param extra string to be added before the file extention +!> \param extra string to be added before the file extension !> \return the new filename !> \author Mandes 11.2012 ! ************************************************************************************************** @@ -123,7 +123,7 @@ CONTAINS ! ************************************************************************************************** !> \brief placing the temperature at the end of a file name -!> (before the file extention) +!> (before the file extension) !> \param file_name original file name !> \param rvalue temperature to be added !> \return the new filename @@ -163,7 +163,7 @@ CONTAINS ! ************************************************************************************************** !> \brief placing an integer at the end of a file name -!> (before the file extention) +!> (before the file extension) !> \param file_name original file name !> \param ivalue number to be added !> \return the new filename diff --git a/src/tmc/tmc_master.F b/src/tmc/tmc_master.F index 2b1a3cfba1..9060fa3be8 100644 --- a/src/tmc/tmc_master.F +++ b/src/tmc/tmc_master.F @@ -121,7 +121,7 @@ CONTAINS ! find certain working group calculating this element working_elem_loop: DO i = 1, SIZE(work_list) ! in special cases element could be distributed to several working groups, - ! but all, exept of one, should already be in canceling process + ! but all, except of one, should already be in canceling process IF ((.NOT. work_list(i)%canceled) .AND. & ASSOCIATED(work_list(i)%elem)) THEN IF (ASSOCIATED(cancel_list%elem, work_list(i)%elem)) THEN @@ -255,7 +255,7 @@ CONTAINS CALL init_draw_trees(tmc_params=tmc_env%params) !-- initialize variables - ! nr_of_job: counting the differnt task send / received + ! nr_of_job: counting the different task send / received ! (1:NMC submitted, 2:energies submitted, 3:NMC finished 4:energy finished, 5:NMC canceled, 6:energy canceled) nr_of_job(:) = 0 worker_counter = -1 @@ -282,7 +282,7 @@ CONTAINS para_env=tmc_env%tmc_comp_set%para_env_m_w, & tmc_params=tmc_env%params, & wait_for_message=.TRUE.) - !-- wait for start configuration results and number of dimentions + !-- wait for start configuration results and number of dimensions !-- get start configuration (init_conf element should not be allocated already) CALL tmc_message(msg_type=stat, send_recv=recv_msg, dest=wg, & para_env=tmc_env%tmc_comp_set%para_env_m_w, & @@ -324,7 +324,7 @@ CONTAINS restarted_elem_nr = tmc_env%m_env%result_count(0) !TODO check conf and cell of both input files (cell has to be equal, -! beacuse it is used as reference cell for scaling the cell) +! because it is used as reference cell for scaling the cell) ! communicate the reference cell size DO wg = 1, tmc_env%tmc_comp_set%para_env_m_w%num_pe - 1 stat = TMC_STATUS_WORKER_INIT @@ -381,7 +381,7 @@ CONTAINS ! 3. if idle worker, create new tree element and send them to worker task_loop: DO ! ======================================================================= - !-- RECIEVING ALL incoming messages and handling them + !-- RECEIVING ALL incoming messages and handling them ! results of tree node 1 is distributed to all other subtree nodes ! ======================================================================= worker_request_loop: DO @@ -679,7 +679,7 @@ CONTAINS END IF ! ===================================================================== - !-- NEW TASK (if worker not busy sumit next task) + !-- NEW TASK (if worker not busy submit next task) ! ===================================================================== worker_counter = worker_counter + 1 wg = MODULO(worker_counter, tmc_env%tmc_comp_set%para_env_m_w%num_pe - 1) + 1 @@ -865,7 +865,7 @@ CONTAINS CALL print_move_types(init=.FALSE., file_io=tmc_env%m_env%io_unit, & tmc_params=tmc_env%params) WRITE (tmc_env%m_env%io_unit, FMT="(/,T2,A)") REPEAT("-", 79) - ! program efficency result outputs + ! program efficiency result outputs ALLOCATE (efficiency(0:tmc_env%params%nr_temp)) CALL get_subtree_efficiency(tmc_env=tmc_env, eff=efficiency) WRITE (tmc_env%m_env%io_unit, *) "Efficiencies:" diff --git a/src/tmc/tmc_messages.F b/src/tmc/tmc_messages.F index 8d80963f20..b53d2eeaf4 100644 --- a/src/tmc/tmc_messages.F +++ b/src/tmc/tmc_messages.F @@ -319,7 +319,7 @@ CONTAINS END IF END IF - ! handling recived message + ! handling received message IF (act_send_recv .EQV. recv_msg) THEN ! if the element is supposed to be canceled but received message is not canceling receipt do not handle element ! (because element could be already deallocated, and hence a new element would be created -> not necessary) @@ -1178,7 +1178,7 @@ CONTAINS CPASSERT(ASSOCIATED(tmc_params)) counter = 0 - !first integer array with number of dimentions and random seed size + !first integer array with number of dimensions and random seed size rnd_seed_size = m_send%task_int(1 + m_send%task_int(1) + 1) IF (.NOT. ASSOCIATED(elem)) THEN diff --git a/src/tmc/tmc_move_handle.F b/src/tmc/tmc_move_handle.F index b365047d83..8d14be6a93 100644 --- a/src/tmc/tmc_move_handle.F +++ b/src/tmc/tmc_move_handle.F @@ -5,7 +5,7 @@ ! ************************************************************************************************** !> \brief acceptance ratio handling of the different Monte Carlo Moves types -!> For each move type and each temperature average acceptence is +!> For each move type and each temperature average acceptance is !> determined. !> For each move is a weight (mv_weight) defined, which defines the !> probability to perform the move. @@ -158,7 +158,7 @@ CONTAINS ! get the sizes, probs, etc. for each move type and convert units DO i_tmp = 1, n_items + n_NMC_items - ! select the corect section + ! select the correct section IF (i_tmp .GT. n_items) THEN i_rep = i_tmp - n_items IF (i_rep .EQ. 1) THEN diff --git a/src/tmc/tmc_moves.F b/src/tmc/tmc_moves.F index 633ed313f8..42e125bc3f 100644 --- a/src/tmc/tmc_moves.F +++ b/src/tmc/tmc_moves.F @@ -633,7 +633,7 @@ CONTAINS ! using detailed balance, velocity sign changes are necessary, ! which are done randomly and ! can be switched of using MD_vel_invert - ! without still the balance condition should be fullfilled + ! without still the balance condition should be fulfilled rnd3 = rng_stream%next() IF (rnd3 .GE. 0.5 .AND. rnd_sign_change) THEN @@ -1168,7 +1168,7 @@ CONTAINS END IF ELSE ! the volume move in box length space (dL) - ! increase / decrease box lenght in this direction + ! increase / decrease box length in this direction ! l_n = l_o +- rnd * mv_size IF (tmc_params%v_isotropic) THEN rnd = rng_stream%next() diff --git a/src/tmc/tmc_setup.F b/src/tmc/tmc_setup.F index 572f2f55ee..254fea3a73 100644 --- a/src/tmc/tmc_setup.F +++ b/src/tmc/tmc_setup.F @@ -327,7 +327,7 @@ CONTAINS WRITE (output_unit, *) "TMC|NOTcalculatedTotal energy: -999" END IF END IF - ! finalize / deallocate everthing + ! finalize / deallocate everything CALL tmc_env_release(tmc_env) ! end the timing @@ -434,7 +434,7 @@ CONTAINS END DO CALL finalize_tmc_analysis(ana_env=ana_list(temp)%temp) ! write analysis restart file - ! if there is somthing to write + ! if there is something to write ! shifts the last element to actual element IF (ASSOCIATED(ana_list(temp)%temp%last_elem)) & CALL analysis_restart_print(ana_env=ana_list(temp)%temp) @@ -630,7 +630,7 @@ CONTAINS "because no approximated energy input is specified.") tmc_env%tmc_comp_set%group_cc_size = 0 ELSE - ! check file existance + ! check file existence INQUIRE (FILE=TRIM(tmc_env%params%NMC_inp_file), EXIST=flag, IOSTAT=itmp) IF (.NOT. flag .OR. itmp .NE. 0) & CPABORT("a valid NMC input file has to be specified") @@ -747,7 +747,7 @@ CONTAINS ! file name keyword without file name IF (tmc_env%params%energy_inp_file .EQ. "") & CPABORT("a valid exact energy input file has to be specified ") - ! check file existance + ! check file existence INQUIRE (FILE=TRIM(tmc_env%params%energy_inp_file), EXIST=flag, IOSTAT=itmp) IF (.NOT. flag .OR. itmp .NE. 0) & CALL cp_abort(__LOCATION__, "a valid exact energy input file has to be specified, "// & diff --git a/src/tmc/tmc_tree_acceptance.F b/src/tmc/tmc_tree_acceptance.F index 03774ffb43..127aa4d9c9 100644 --- a/src/tmc/tmc_tree_acceptance.F +++ b/src/tmc/tmc_tree_acceptance.F @@ -458,7 +458,7 @@ CONTAINS flag = .FALSE. tmp_gt_list_ptr => act_elem%gt_nodes_references - ! check for all global tree elements refering to this subtree element + ! check for all global tree elements referring to this subtree element ! same subtree element can be accepted at a certain temperature and rejected at another one DO WHILE (ASSOCIATED(tmp_gt_list_ptr)) CPASSERT(tmp_gt_list_ptr%gt_elem%stat .NE. status_accepted_result) @@ -959,7 +959,7 @@ CONTAINS ! ************************************************************************************************** !> \brief search all pt nodes in reference list and update the estimated !> acceptance probabilities -!> \param reference_list list of global tree element refering to the updated +!> \param reference_list list of global tree element referring to the updated !> subtree element !> \param act_elem actual sub tree element updated or child of the updated one !> \param parent_elem parent or the actual updated subtree element @@ -1037,7 +1037,7 @@ CONTAINS tmc_params=tmc_env%params) END IF END IF - !successfull probability update + !successful probability update IF (tmp_prob .GE. 0.0_dp) THEN tmp_pt_ptr%gt_elem%prob_acc = tmp_prob !-- speculative canceling for the related direction diff --git a/src/tmc/tmc_tree_build.F b/src/tmc/tmc_tree_build.F index 68bbf7be05..deac11d633 100644 --- a/src/tmc/tmc_tree_build.F +++ b/src/tmc/tmc_tree_build.F @@ -10,7 +10,7 @@ !> - global tree nodes consists of pointers to sub tree nodes !> - sub tree nodes consists of position arrays, potential energy, etc. !> - furthermore the sub tree elements have references the all global -!> tree elements refering to them +!> tree elements referring to them !> - for tree element details see tree_types.F !> !> - for creating we always start with the global tree element @@ -669,7 +669,7 @@ CONTAINS ig=new_elem%rng_seed(:, :, 3)) ! swap moves are not part of the subtree structure, - ! because exisiting elements from DIFFERENT subtrees are swaped + ! because existing elements from DIFFERENT subtrees are swaped ! -- do swap ?! IF (tmc_env%params%move_types%mv_weight(mv_type_swap_conf) .GE. rnd) THEN ! set the index for the swaping element @@ -811,7 +811,7 @@ CONTAINS "for creating new gt element") END SELECT - ! set stat TMC_STATUS_WAIT_FOR_NEW_TASK if no new calculation neccessary + ! set stat TMC_STATUS_WAIT_FOR_NEW_TASK if no new calculation necessary ! (energy calculation nodes searched by different routine) IF (stat .EQ. TMC_STATUS_FAILED) stat = TMC_STATUS_WAIT_FOR_NEW_TASK IF (stat .EQ. status_calculated) stat = TMC_STATUS_WAIT_FOR_NEW_TASK diff --git a/src/tmc/tmc_tree_search.F b/src/tmc/tmc_tree_search.F index a095d0ec9e..97691325d0 100644 --- a/src/tmc/tmc_tree_search.F +++ b/src/tmc/tmc_tree_search.F @@ -58,7 +58,7 @@ CONTAINS !> \param n_acc drection of branch the next tree node should extend !> \param search_energy_node ... !> \parma search_energy_node flag if configuration for calculating exact -!> energy sould be searched +!> energy should be searched !> \author Mandes 12.2012 ! ************************************************************************************************** RECURSIVE SUBROUTINE most_prob_end(global_tree_elem, prob, n_acc, & @@ -161,7 +161,7 @@ CONTAINS n_acc=tmp_acc) END IF !-- do probability multiplication - ! (in logscale because of realy small probabilities) + ! (in logscale because of really small probabilities) prob_n_acc = prob_n_acc + LOG(global_tree_elem%prob_acc) ELSE ! prob of going in acc or rej direction is @@ -187,7 +187,7 @@ CONTAINS n_acc=tmp_nacc) END IF !-- do probability multiplication - ! (in logscale because of realy small probabilities) + ! (in logscale because of really small probabilities) prob_n_nacc = prob_n_nacc + LOG(1 - global_tree_elem%prob_acc) ELSE ! prob of going in acc or rej direction is @@ -198,7 +198,7 @@ CONTAINS tmp_nacc = .FALSE. END IF END IF - ! test wich direction is more likely + ! test which direction is more likely ! and set result pointer and probability, ! remembering the direction IF (prob_n_acc .GE. prob_n_nacc) THEN @@ -248,7 +248,7 @@ CONTAINS stat = status_created ! set status for master - ! (if TMC_STATUS_WAIT_FOR_NEW_TASK, no calculation neccessary) + ! (if TMC_STATUS_WAIT_FOR_NEW_TASK, no calculation necessary) IF (.NOT. ASSOCIATED(new_gt_elem) .OR. (EXP(prob) .LT. 1.0E-10)) THEN stat = TMC_STATUS_WAIT_FOR_NEW_TASK ELSE diff --git a/src/tmc/tmc_tree_types.F b/src/tmc/tmc_tree_types.F index d006f906f9..02f4b2f3e6 100644 --- a/src/tmc/tmc_tree_types.F +++ b/src/tmc/tmc_tree_types.F @@ -4,7 +4,7 @@ !--------------------------------------------------------------------------------------------------! ! ************************************************************************************************** -!> \brief module handels definition of the tree nodes for the global and +!> \brief module handles definition of the tree nodes for the global and !> the subtrees binary tree !> parent element !> / \ @@ -85,7 +85,7 @@ MODULE tmc_tree_types REAL(KIND=dp), DIMENSION(:), POINTER :: vel ! velocity array REAL(KIND=dp), DIMENSION(:), POINTER :: frc ! force array REAL(KIND=dp), DIMENSION(:), POINTER :: dipole ! dipole moments array - INTEGER, DIMENSION(:), POINTER :: elem_stat ! status for every dimention + INTEGER, DIMENSION(:), POINTER :: elem_stat ! status for every dimension INTEGER :: nr ! tree node number REAL(KIND=dp), DIMENSION(3, 2, 3) :: rng_seed ! random seed for childs !-- remembers which subtree number element is from diff --git a/src/tmc/tmc_types.F b/src/tmc/tmc_types.F index 16aed7c2be..40267d4cc5 100644 --- a/src/tmc/tmc_types.F +++ b/src/tmc/tmc_types.F @@ -4,7 +4,7 @@ !--------------------------------------------------------------------------------------------------! ! ************************************************************************************************** -!> \brief module handels definition of the tree nodes for the global and +!> \brief module handles definition of the tree nodes for the global and !> the subtrees binary tree !> parent element !> / \ diff --git a/src/tmc/tmc_worker.F b/src/tmc/tmc_worker.F index e3dd03b804..76dc5370a3 100644 --- a/src/tmc/tmc_worker.F +++ b/src/tmc/tmc_worker.F @@ -691,7 +691,7 @@ CONTAINS acc=.NOT. change_rejected, subbox=.TRUE., & prob_opt=tmc_env%params%esimate_acc_prob) - ! calculate potential energy if neccessary + ! calculate potential energy if necessary IF (.NOT. change_rejected) THEN CALL calc_potential_energy(conf=conf, & env_id=tmc_env%w_env%env_id_approx, exact_approx_pot=.FALSE., & diff --git a/src/topology_pdb.F b/src/topology_pdb.F index a35453d1f3..bd0d691803 100644 --- a/src/topology_pdb.F +++ b/src/topology_pdb.F @@ -377,7 +377,7 @@ CONTAINS ELSE IF (charge_extended) THEN WRITE (UNIT=line(81:), FMT="(F20.16)") atom_info%atm_charge(i) ELSE - ! Wrtie no atomic charge + ! Write no atomic charge END IF END IF WRITE (UNIT=line(73:76), FMT="(A4)") ADJUSTL(my_tag3) diff --git a/src/transport.F b/src/transport.F index a6dc61164c..f63794860e 100644 --- a/src/transport.F +++ b/src/transport.F @@ -594,7 +594,7 @@ CONTAINS ! ************************************************************************************************** !> \brief extraxts zeff (effective nuclear charges per atom) and nsgf (the size -!> of spherical Gaussian basis functions per atom) from qs_env and intializes +!> of spherical Gaussian basis functions per atom) from qs_env and initializes !> the corresponding arrays in transport_env%params !> \param[in] qs_env qs environment !> \param[inout] transport_env transport environment diff --git a/src/wannier90.F b/src/wannier90.F index f90a521641..8843acb26f 100644 --- a/src/wannier90.F +++ b/src/wannier90.F @@ -735,7 +735,7 @@ CONTAINS ! Find the correct set of shells to satisfy B1 ! ! The stratagy is: ! ! Take the bvectors from the next shell ! - ! Reject them if they are parallel to exisiting b vectors ! + ! Reject them if they are parallel to existing b vectors ! ! Test to see if we satisfy B1, if not add another shell and repeat ! ! ! !==========================================================================! @@ -767,7 +767,7 @@ CONTAINS ! get the b vectors for the new shell CALL kmesh_get_bvectors(multi(shell), 1, dnn(shell), bvector(:, 1:multi(shell), cur_shell)) - ! We check that the new shell is not parrallel to an existing shell (cosine=1) + ! We check that the new shell is not parallel to an existing shell (cosine=1) lpar = .FALSE. IF (num_shells > 0) THEN DO loop_bn = 1, multi(shell) diff --git a/src/xas_control.F b/src/xas_control.F index be50473c88..6a75791fdf 100644 --- a/src/xas_control.F +++ b/src/xas_control.F @@ -33,7 +33,7 @@ MODULE xas_control PRIVATE ! ************************************************************************************************** -!> \brief A type that holds controling information for a xas calculation +!> \brief A type that holds controlling information for a xas calculation ! ************************************************************************************************** TYPE xas_control_type INTEGER :: ref_count diff --git a/src/xas_restart.F b/src/xas_restart.F index 0cf971535f..4a0da48a88 100644 --- a/src/xas_restart.F +++ b/src/xas_restart.F @@ -80,7 +80,7 @@ CONTAINS ! ************************************************************************************************** !> \brief Set up for reading the restart -!> corresponing to the excitation of iatom +!> corresponding to the excitation of iatom !> If the corresponding restart file does not exist !> the GS orbitals are used as initial guess !> \param xas_env ... diff --git a/src/xas_tdp_atom.F b/src/xas_tdp_atom.F index af549b6cc3..a7169bf36a 100644 --- a/src/xas_tdp_atom.F +++ b/src/xas_tdp_atom.F @@ -353,7 +353,7 @@ CONTAINS END DO ELSE IF (do_xc .AND. ANY(xas_atom_env%excited_kinds == ikind)) THEN !need good integration grids for the xc kernel, but taking the default GAPW grid - CPWARN("The default (and possibly small) GAPW grid is beeing used for one excited KIND") + CPWARN("The default (and possibly small) GAPW grid is being used for one excited KIND") END IF ll = get_number_of_lebedev_grid(n=na) @@ -511,7 +511,7 @@ CONTAINS !> \param radius the cutoff radius after which atoms are not considered neighbors !> \param qs_env ... !> \param all_neighbors the array uniquely contatining all indices of all atoms involved -!> \param neighbor_set array of arrays contining the neighbors of all given atoms +!> \param neighbor_set array of arrays containing the neighbors of all given atoms ! ************************************************************************************************** SUBROUTINE find_neighbors(base_atoms, mat_s, radius, qs_env, all_neighbors, neighbor_set) @@ -1277,7 +1277,7 @@ CONTAINS END DO !iso END DO !ipgf - !put the sgf on the grid with the approriate coefficients and sum + !put the sgf on the grid with the appropriate coefficients and sum CALL daxpy(n, ri_dcoeff(1)%array(sgfi + isgf), sgf(:, :), 1, rhoa(:, :, 1), 1) IF (nspins == 2) THEN @@ -1973,7 +1973,7 @@ CONTAINS END DO !iex - !Not necessary to sync, but makes sure that any load inbalance (which can be significant if + !Not necessary to sync, but makes sure that any load imbalance (which can be significant if !nbatch is not a divisor of n_excited) is reported here CALL mp_sync(para_env%group) @@ -2026,7 +2026,7 @@ CONTAINS NULLIFY (grid_atom, ri_basis, qs_kind_set, ga, gr, dgr1, dgr2, lmax, lmin, npgf) NULLIFY (weight, ri_sphi_so, dga1, dga2) - !Startegy: we need to compute , most of existing application of the 2nd + !Strategy: we need to compute , most of existing application of the 2nd ! functional derivative involve the response density, and the expression of the ! integral int (fxc*n^1) is well known. We substitute the spherical orbital phi_j ! in place of n^1 in the formula and thus perform the first integration. Then @@ -2185,7 +2185,7 @@ CONTAINS !> \param rho_set ... !> \param deriv_set ... !> \param weight the grid weight -!> \note This method is extremly similar to xc_calc_2nd_deriv of xc.F, but because it is a special +!> \note This method is extremely similar to xc_calc_2nd_deriv of xc.F, but because it is a special !> case that can be further optimized and because the interface of the original routine does !> not fit this code, it has been re-written (no pw, no rho1_set but just the so, etc...) ! ************************************************************************************************** @@ -2212,7 +2212,7 @@ CONTAINS CALL timeset(routineN, handle) !Note: this routines follows the order of the terms in equaiton (A.7) of Thomas Chassaing - ! thesis, except for the pure LDA terms that are droped. The n^(1)_a and n^(1)_b + ! thesis, except for the pure LDA terms that are dropped. The n^(1)_a and n^(1)_b ! response densities are replaced by the spherical orbital. ! The usual spin ordering is used: aa => 1, ab => 2 , bb => 3 @@ -2901,7 +2901,7 @@ CONTAINS DO ir = sr, er DO ia = 1, na - !Need to be careful not to devide by zero. Assume that if rhoa == rhob, then + !Need to be careful not to divide by zero. Assume that if rhoa == rhob, then !take the limit fxc = 0.5* (f_aa + f_bb - 2f_ab) IF (ABS(rhoa(ia, ir, 1) - rhob(ia, ir, 1)) > dft_control%qs_control%eps_rho_rspace) THEN fxc(ia, ir) = grid_atom%weight(ia, ir)/(rhoa(ia, ir, 1) - rhob(ia, ir, 1)) & @@ -2928,7 +2928,7 @@ CONTAINS ! ************************************************************************************************** !> \brief Contract spherical orbitals to spherical Gaussians (so to sgf) -!> \param int_sgf the arary with the sgf integrals +!> \param int_sgf the array with the sgf integrals !> \param int_so the array with the so integrals (to contract) !> \param basis the corresponding gto basis set !> \param sphi_so the contraction coefficients for the s: @@ -3114,9 +3114,9 @@ CONTAINS END SUBROUTINE integrate_so_prod ! ************************************************************************************************** -!> \brief This routine computes the integral of a potential V wrt the derivitive of the spherical +!> \brief This routine computes the integral of a potential V wrt the derivative of the spherical !> orbitals, that is on the atomic grid. -!> \param intso the integral in terms of the spherical orbitals (well, their derivitive) +!> \param intso the integral in terms of the spherical orbitals (well, their derivative) !> \param V the potential (put on the grid and weighted) to integrate !> \param ikind the atomic kind for which we integrate !> \param xas_atom_env ... @@ -3182,7 +3182,7 @@ CONTAINS DO iso = nsoset(lmin(iset) - 1) + 1, nsoset(lmax(iset)) l = indso(1, iso) - ! The x derivitive of the spherical orbital, divided in angular and radial parts + ! The x derivative of the spherical orbital, divided in angular and radial parts ! Two of each are needed because d/dx(r^l Y_lm) * exp(-al*r^2) + r^l Y_lm * ! d/dx(exp-al*r^2) ! the purely radial part of d/dx(r^l Y_lm) * exp(-al*r^2) (same for y) diff --git a/src/xas_tdp_kernel.F b/src/xas_tdp_kernel.F index cfc72c0721..fe1c59fce4 100644 --- a/src/xas_tdp_kernel.F +++ b/src/xas_tdp_kernel.F @@ -434,7 +434,7 @@ CONTAINS row_blk_size=blk_size, col_blk_size=blk_size) !Create a lhs_int, in which the whole (aI_sigma|P) (P|Q)^-1 (Q|fxc|R) will be put - !because in spin-flip fxc is spin-independant, can take the product once and for all + !because in spin-flip fxc is spin-independent, can take the product once and for all rhs_int => contr1_int_PQ ALLOCATE (lhs_int(SIZE(contr1_int_PQ))) CALL copy_ri_contr_int(lhs_int, rhs_int) @@ -908,7 +908,7 @@ CONTAINS END SUBROUTINE offdiag_ex_sc ! ************************************************************************************************** -!> \brief Contract the ri 3-center integrals contained in o3c with repect to the donor MOs coeffs, +!> \brief Contract the ri 3-center integrals contained in o3c with respect to the donor MOs coeffs, !> for a given excited atom k => (aI|k) = sum_b c_Ib (ab|k) !> \param contr_int the contracted integrals as array of dbcsr matrices !> \param op_type for which operator type we contract (COULOMB or EXCHANGE) @@ -1131,7 +1131,7 @@ CONTAINS IF (found_out) THEN !Check if the block is on the same proc on mat_in CALL dbcsr_get_block_p(mat_in, iblk, jblk, pbin, found_in) - !If not, need to receiv it + !If not, need to receive it IF (.NOT. found_in) THEN CALL dbcsr_get_stored_coordinates(mat_in, iblk, jblk, source) tag = nblk*iblk + jblk diff --git a/src/xas_tdp_methods.F b/src/xas_tdp_methods.F index 0dec161e01..0efdbf1bb1 100644 --- a/src/xas_tdp_methods.F +++ b/src/xas_tdp_methods.F @@ -1358,7 +1358,7 @@ CONTAINS nspins = 1; IF (xas_tdp_control%do_uks) nspins = 2 -! Contruction of a STO that fits the type of orbital we look for +! Construction of a STO that fits the type of orbital we look for ALLOCATE (zeta(1)) ALLOCATE (lq(1)) ALLOCATE (nq(1)) @@ -1829,7 +1829,7 @@ CONTAINS END SUBROUTINE print_checks ! ************************************************************************************************** -!> \brief Computes the required multipole moment in the lenght representation for a given atom +!> \brief Computes the required multipole moment in the length representation for a given atom !> \param iatom index of the given atom !> \param xas_tdp_env ... !> \param xas_tdp_control ... diff --git a/src/xas_tdp_types.F b/src/xas_tdp_types.F index 6892a292c8..203f7c523f 100644 --- a/src/xas_tdp_types.F +++ b/src/xas_tdp_types.F @@ -61,17 +61,17 @@ MODULE xas_tdp_types !> \param check_only whether a check run for donor MOs is conducted !> \param do_hfx whether exact exchange is included !> \param do_xc wheter xc functional(s) is(are) included -!> \param do_coulomb whether the coulomb kernel is computed, .FLASE. if no xc nor hfx => normal dft +!> \param do_coulomb whether the coulomb kernel is computed, .FALSE. if no xc nor hfx => normal dft !> \param sx the scaling applied to exact exchange !> \param x_potential the potential used for exact exchange (incl. cutoff, t_c_file, omega) !> \param ri_m_potential the potential used for exact exchange RI metric -!> \param do_ri_metric whther a metric is used fir the RI +!> \param do_ri_metric whether a metric is used fir the RI !> \param eps_range the threshold to determine the effective range of the short range operator !> \param eps_pgf the threshold to determine the extent of all pgf in the method !> \param eps_filter threshold for dbcsr operations !> \param ri_radius the radius of the sphere defining the neighbors in the RI projection of the dens !> \param tamm_dancoff whether the calculations should be done in the Tamm-Dancoff approximation -!> \param do_quad whther the electric quadrupole transition moments should be computed +!> \param do_quad whether the electric quadrupole transition moments should be computed !> \param list_ex_atoms list of excited atom indices, kept empty if define_excited=by_kind !> \param list_ex_kinds list of excited atom kinds, kept empty if define_excited=by_index !> \param do_loc whether the core MOs should be localized @@ -140,7 +140,7 @@ MODULE xas_tdp_types !> \param ex_atom_indices array containing the indices of the excited atoms !> \param ex_kind_indices array containing the indices of the excited kinds !> \param state_types columns correspond to the different donor states of each excited atom -!> \param qs_loc_env the environemnt type dealing with the possible localization of donor orbitals +!> \param qs_loc_env the environment type dealing with the possible localization of donor orbitals !> \param mos_of_ex_atoms links lowest energy MOs to excited atoms. Elements of value 1 mark the !> association between the MO irow and the excited atom icolumn. The third index is for spin !> \param ri_inv_coul the inverse coulomb RI integral (P|Q)^-1, updated for each excited kind @@ -155,7 +155,7 @@ MODULE xas_tdp_types !> representation. For length representation, it has to be computed once with the origin on !> each excited atom !> \param quadmat the dbcsr matrices containing the electric quadrupole in x2, xy, xz, y2, yz and z2 -!> directions in the AO basis. It is always in the lenght representation with the origin +!> directions in the AO basis. It is always in the length representation with the origin !> set to the current excited atom !> \param ri_o3c_coul the container for the RI 3-center Coulomb integrals (computed once) !> \param ri_o3c_ex the container for the RI 3-center exchange integrals (updated for each ex atom) diff --git a/src/xas_tdp_utils.F b/src/xas_tdp_utils.F index f381a3744f..35615a8fcf 100644 --- a/src/xas_tdp_utils.F +++ b/src/xas_tdp_utils.F @@ -149,7 +149,7 @@ CONTAINS ! ************************************************************************************************** !> \brief Builds the matrix that defines the XAS TDDFPT generalized eigenvalue problem to be solved !> for excitation energies omega. The problem has the form omega*G*C = M*C, where C contains -!> the reponse orbitals coefficients. The matrix M and the metric G are stored in the given +!> the response orbitals coefficients. The matrix M and the metric G are stored in the given !> donor_state !> \param donor_state the donor_state for which the problem is restricted !> \param qs_env ... @@ -158,7 +158,7 @@ CONTAINS !> \note the matrix M is symmetric and has the form | M_d M_o | !> | M_o M_d |, !> -In the SPIN-RESTRICTED case: -!> depending on whther we consider singlet or triplet excitation, the diagonal (M_d) and +!> depending on whether we consider singlet or triplet excitation, the diagonal (M_d) and !> off-diagonal (M_o) parts of M differ: !> - For singlet: M_d = A + 2B + C_aa + C_ab - D !> M_o = 2B + C_aa + C_ab - E @@ -602,7 +602,7 @@ CONTAINS ! Put tiny almost zero eigenvalues to zero (corresponding to occupied MOs) WHERE (tmp_evals < 1.0E-4_dp) tmp_evals = 0.0_dp -! Retrive c_diff = (c^+ - c^-) for normalization +! Retrieve c_diff = (c^+ - c^-) for normalization ! (c^+ - c^-) = 1/omega^2 * M * (A-D+E)^0.5 * work CALL cp_fm_create(c_diff, fm_struct) CALL dbcsr_multiply('N', 'N', 1.0_dp, matrix_tdp, donor_state%matrix_aux, & @@ -772,7 +772,7 @@ CONTAINS !> the same properties, which are based on the replication of the KS matrix. Stored in the !> donor_state_type !> \param donor_state ... -!> \param do_os whther this is a open-shell calculation +!> \param do_os whether this is a open-shell calculation !> \param qs_env ... ! ************************************************************************************************** SUBROUTINE compute_submat_dist_and_blk_size(donor_state, do_os, qs_env) @@ -932,7 +932,7 @@ CONTAINS !> \param donor_state ... !> \param do_os ... !> \param qs_env ... -!> \param do_sf whther the ground state contribution should accomodate spin-flip +!> \param do_sf whether the ground state contribution should accommodate spin-flip !> \note Even localized non-canonical MOs are diagonalized in their subsapce => eps_ij = eps_ii*delta_ij ! ************************************************************************************************** SUBROUTINE build_gs_contribution(matrix_a, donor_state, do_os, qs_env, do_sf) @@ -1094,7 +1094,7 @@ CONTAINS CALL timeset(routineN, handle) -! Initilization +! Initialization nspins = 1; IF (do_os) nspins = 2 ndo_mo = donor_state%ndo_mo CALL get_qs_env(qs_env=qs_env, matrix_s=matrix_s) @@ -2077,7 +2077,7 @@ CONTAINS !> \param ac_list the neighbor list ready for 3-center integrals !> \param basis_a basis set list for atom a !> \param basis_c basis set list for atom c -!> \param op_type to indicate whther the list should be built with overlap or Coulomb in mind +!> \param op_type to indicate whether the list should be built with overlap or Coulomb in mind !> \param qs_env ... !> \param excited_atoms the indices of the excited atoms to consider (if not given, all atoms are taken) !> \param x_range in case some truncated/screened operator is used, gives its range @@ -3047,7 +3047,7 @@ CONTAINS ! ************************************************************************************************** !> \brief Computes the matrix elements of a one-body operator (given wrt AOs) in the basis of the -!> excited state AMEWs with groud state, for the open-shell case +!> excited state AMEWs with ground state, for the open-shell case !> \param amew_op the operator in the basis of the AMEWs (array because could have x,y,z components) !> \param ao_op the operator in the basis of the atomic orbitals !> \param gs_coeffs the coefficient of the GS donor MOs. Ecplicitely passed because of special @@ -3671,7 +3671,7 @@ CONTAINS !> \param xas_tdp_env ... !> \param xas_tdp_control ... !> \param qs_env ... -!> \param gs_coeffs the groud state coefficients, given for open-shell because in ROKS, the gs_coeffs +!> \param gs_coeffs the ground state coefficients, given for open-shell because in ROKS, the gs_coeffs !> are stored slightly differently within SOC for efficiency and code uniquness ! ************************************************************************************************** SUBROUTINE compute_soc_dipole_fosc(soc_evecs_cfm, dbcsr_soc_package, donor_state, xas_tdp_env, & @@ -3780,7 +3780,7 @@ CONTAINS !> \param xas_tdp_env ... !> \param xas_tdp_control ... !> \param qs_env ... -!> \param gs_coeffs the groud state coefficients, given for open-shell because in ROKS, the gs_coeffs +!> \param gs_coeffs the ground state coefficients, given for open-shell because in ROKS, the gs_coeffs !> are stored slightly differently within SOC for efficiency and code uniquness ! ************************************************************************************************** SUBROUTINE compute_soc_quadrupole_fosc(soc_evecs_cfm, dbcsr_soc_package, donor_state, & diff --git a/src/xc/xc.F b/src/xc/xc.F index 6e1fc1ca4f..ce030a2f0d 100644 --- a/src/xc/xc.F +++ b/src/xc/xc.F @@ -91,10 +91,10 @@ CONTAINS !> depending on the selected functional_routine calls !> the correct routine !> \param vxc_rho will contain the v_xc part that depend on rho -!> (if one of the choosen xc functionals has it it is allocated and you +!> (if one of the chosen xc functionals has it it is allocated and you !> are responsible for it) !> \param vxc_tau will contain the kinetic (tau) part of v_xcthe functional -!> (if one of the choosen xc functionals has it it is allocated and you +!> (if one of the chosen xc functionals has it it is allocated and you !> are responsible for it) !> \param rho_r the value of the density in the real space !> \param rho_g value of the density in the g space (needs to be associated @@ -867,7 +867,7 @@ CONTAINS !> \param rho , rhoa,rhob: the value of the density (used to apply the cutoff) !> \param rhoa ... !> \param rhob ... -!> \param rho_cutoff the vaule at whch the cutoff function must go to 0 +!> \param rho_cutoff the value at whch the cutoff function must go to 0 !> \param rho_smooth_cutoff_range range of the smoothing !> \param e_0 value of e_0, if given it is assumed that pot is the derivative !> wrt. to rho, and needs the dsmooth*e_0 contribution diff --git a/src/xc/xc_b97.F b/src/xc/xc_b97.F index b8d50ffec9..080310a918 100644 --- a/src/xc/xc_b97.F +++ b/src/xc/xc_b97.F @@ -169,7 +169,7 @@ CONTAINS ! ************************************************************************************************** !> \brief return various information on the functional -!> \param b97_params section selecting the varius parameters for the functional +!> \param b97_params section selecting the various parameters for the functional !> \param reference string with the reference of the actual functional !> \param shortform string with the shortform of the functional name !> \param needs the components needed by this functional are set to @@ -203,7 +203,7 @@ CONTAINS ! ************************************************************************************************** !> \brief return various information on the functional -!> \param b97_params section selecting the varius parameters for the functional +!> \param b97_params section selecting the various parameters for the functional !> \param reference string with the reference of the actual functional !> \param shortform string with the shortform of the functional name !> \param needs the components needed by this functional are set to @@ -240,7 +240,7 @@ CONTAINS !> \param rho_set the density where you want to evaluate the functional !> \param deriv_set place where to store the functional derivatives (they are !> added to the derivatives) -!> \param grad_deriv degree of the derivative that should be evalated, +!> \param grad_deriv degree of the derivative that should be evaluated, !> if positive all the derivatives up to the given degree are evaluated, !> if negative only the given degree is calculated !> \param b97_params ... diff --git a/src/xc/xc_derivative_types.F b/src/xc/xc_derivative_types.F index 5076ea933f..b1d9d0b8a4 100644 --- a/src/xc/xc_derivative_types.F +++ b/src/xc/xc_derivative_types.F @@ -139,7 +139,7 @@ CONTAINS ! ************************************************************************************************** !> \brief returns various information on the given derivative -!> \param deriv thederivative you whant information about +!> \param deriv the derivative you want information about !> \param desc a string that describes the derivative (empty string !> for the function itself, otherwise a string of the form !> "(rho)(rho)(norm_drhoa)") diff --git a/src/xc/xc_derivatives.F b/src/xc/xc_derivatives.F index b7b07a5264..68d4aaa5d7 100644 --- a/src/xc/xc_derivatives.F +++ b/src/xc/xc_derivatives.F @@ -339,7 +339,7 @@ CONTAINS !> xc_functional_get_info) !> \param deriv_set place where to store the functional derivatives (they are !> added to the derivatives) -!> \param deriv_order degree of the derivative that should be evalated, +!> \param deriv_order degree of the derivative that should be evaluated, !> if positive all the derivatives up to the given degree are evaluated, !> if negative only the given degree is requested (but to simplify !> the code all the derivatives might be calculated, you should ignore @@ -571,7 +571,7 @@ CONTAINS !> xc_functional_get_info) !> \param deriv_set place where to store the functional derivatives (they are !> added to the derivatives) -!> \param deriv_order degree of the derivative that should be evalated, +!> \param deriv_order degree of the derivative that should be evaluated, !> if positive all the derivatives up to the given degree are evaluated, !> if negative only the given degree is requested (but to simplify !> the code all the derivatives might be calculated, you should ignore diff --git a/src/xc/xc_hcth.F b/src/xc/xc_hcth.F index 7720f3d2f3..b4b5d43c20 100644 --- a/src/xc/xc_hcth.F +++ b/src/xc/xc_hcth.F @@ -107,7 +107,7 @@ CONTAINS !> \param rho_set the density where you want to evaluate the functional !> \param deriv_set place where to store the functional derivatives (they are !> added to the derivatives) -!> \param grad_deriv degree of the derivative that should be evalated, +!> \param grad_deriv degree of the derivative that should be evaluated, !> if positive all the derivatives up to the given degree are evaluated, !> if negative only the given degree is calculated !> \author fawzi diff --git a/src/xc/xc_lyp.F b/src/xc/xc_lyp.F index dbf7055967..341fb7990b 100644 --- a/src/xc/xc_lyp.F +++ b/src/xc/xc_lyp.F @@ -107,7 +107,7 @@ CONTAINS !> \param rho_set the density where you want to evaluate the functional !> \param deriv_set place where to store the functional derivatives (they are !> added to the derivatives) -!> \param grad_deriv degree of the derivative that should be evalated, +!> \param grad_deriv degree of the derivative that should be evaluated, !> if positive all the derivatives up to the given degree are evaluated, !> if negative only the given degree is calculated !> \param lyp_params input parameters (scaling) @@ -237,7 +237,7 @@ CONTAINS !> \param e_rho_rho_rho ... !> \param e_ndrho_rho_rho ... !> \param e_ndrho_ndrho_rho ... -!> \param grad_deriv degree of the derivative that should be evalated, +!> \param grad_deriv degree of the derivative that should be evaluated, !> if positive all the derivatives up to the given degree are evaluated, !> if negative only the given degree is calculated !> \param npoints ... diff --git a/src/xc/xc_optx.F b/src/xc/xc_optx.F index 0469bbc211..dbbf4e04ed 100644 --- a/src/xc/xc_optx.F +++ b/src/xc/xc_optx.F @@ -94,7 +94,7 @@ CONTAINS !> \param rho_set the density where you want to evaluate the functional !> \param deriv_set place where to store the functional derivatives (they are !> added to the derivatives) -!> \param grad_deriv degree of the derivative that should be evalated, +!> \param grad_deriv degree of the derivative that should be evaluated, !> if positive all the derivatives up to the given degree are evaluated, !> if negative only the given degree is calculated !> \param optx_params input parameter (scaling) @@ -158,7 +158,7 @@ CONTAINS !> \param rho_set the density where you want to evaluate the functional !> \param deriv_set place where to store the functional derivatives (they are !> added to the derivatives) -!> \param grad_deriv degree of the derivative that should be evalated, +!> \param grad_deriv degree of the derivative that should be evaluated, !> if positive all the derivatives up to the given degree are evaluated, !> if negative only the given degree is calculated !> \param optx_params input parameter (scaling) diff --git a/src/xc/xc_pbe.F b/src/xc/xc_pbe.F index 81c6981ee0..2e7f07f5ba 100644 --- a/src/xc/xc_pbe.F +++ b/src/xc/xc_pbe.F @@ -50,7 +50,7 @@ CONTAINS ! ************************************************************************************************** !> \brief return various information on the functional -!> \param pbe_params section selecting the varius parameters for the functional +!> \param pbe_params section selecting the various parameters for the functional !> \param reference string with the reference of the actual functional !> \param shortform string with the shortform of the functional name !> \param needs the components needed by this functional are set to @@ -158,7 +158,7 @@ CONTAINS ! ************************************************************************************************** !> \brief return various information on the functional -!> \param pbe_params section selecting the varius parameters for the functional +!> \param pbe_params section selecting the various parameters for the functional !> \param reference string with the reference of the actual functional !> \param shortform string with the shortform of the functional name !> \param needs the components needed by this functional are set to @@ -270,7 +270,7 @@ CONTAINS !> \param rho_set the density where you want to evaluate the functional !> \param deriv_set place where to store the functional derivatives (they are !> added to the derivatives) -!> \param grad_deriv degree of the derivative that should be evalated, +!> \param grad_deriv degree of the derivative that should be evaluated, !> if positive all the derivatives up to the given degree are evaluated, !> if negative only the given degree is calculated !> \param pbe_params ... @@ -396,7 +396,7 @@ CONTAINS !> \param e_ndrho_rho_rho ... !> \param e_ndrho_ndrho_rho ... !> \param e_ndrho_ndrho_ndrho ... -!> \param grad_deriv degree of the derivative that should be evalated, +!> \param grad_deriv degree of the derivative that should be evaluated, !> if positive all the derivatives up to the given degree are evaluated, !> if negative only the given degree is calculated !> \param npoints ... diff --git a/src/xc/xc_perdew_zunger.F b/src/xc/xc_perdew_zunger.F index a64d94be05..3150f3d58a 100644 --- a/src/xc/xc_perdew_zunger.F +++ b/src/xc/xc_perdew_zunger.F @@ -126,7 +126,7 @@ CONTAINS !> order must lie between -3 and 3. If it is negative then only !> that order will be calculated, otherwise all derivatives up to !> that order will be calculated. -!> \param pz_params input paramter (scaling) +!> \param pz_params input parameter (scaling) !> \par History !> 01.2007 added scaling [Manuel Guidon] ! ************************************************************************************************** @@ -261,7 +261,7 @@ CONTAINS !> order must lie between -3 and 3. If it is negative then only !> that order will be calculated, otherwise all derivatives up to !> that order will be calculated. -!> \param pz_params input paramter (scaling) +!> \param pz_params input parameter (scaling) !> \par History !> 01.2007 added scaling [Manuel Guidon] ! ************************************************************************************************** diff --git a/src/xc/xc_rho_set_types.F b/src/xc/xc_rho_set_types.F index efb35fb696..f33d73e1a2 100644 --- a/src/xc/xc_rho_set_types.F +++ b/src/xc/xc_rho_set_types.F @@ -287,7 +287,7 @@ CONTAINS ! ************************************************************************************************** !> \brief returns the various attributes of rho_set -!> \param rho_set the object you whant info about +!> \param rho_set the object you want info about !> \param can_return_null if true the object returned can be null, !> if false (the default) it stops with an error if a requested !> component is not associated diff --git a/src/xc/xc_tpss.F b/src/xc/xc_tpss.F index b1a5a0150d..3749570e32 100644 --- a/src/xc/xc_tpss.F +++ b/src/xc/xc_tpss.F @@ -147,7 +147,7 @@ CONTAINS !> \param rho_set the density where you want to evaluate the functional !> \param deriv_set place where to store the functional derivatives (they are !> added to the derivatives) -!> \param grad_deriv degree of the derivative that should be evalated, +!> \param grad_deriv degree of the derivative that should be evaluated, !> if positive all the derivatives up to the given degree are evaluated, !> if negative only the given degree is calculated !> \param tpss_params ... @@ -238,7 +238,7 @@ CONTAINS !> \param rho_set the density where you want to evaluate the functional !> \param deriv_set place where to store the functional derivatives (they are !> added to the derivatives) -!> \param grad_deriv degree of the derivative that should be evalated, +!> \param grad_deriv degree of the derivative that should be evaluated, !> if positive all the derivatives up to the given degree are evaluated, !> if negative only the given degree is calculated !> \param tpss_params ... diff --git a/src/xc/xc_xbecke88.F b/src/xc/xc_xbecke88.F index d9a45715ed..8cd5df1635 100644 --- a/src/xc/xc_xbecke88.F +++ b/src/xc/xc_xbecke88.F @@ -107,7 +107,7 @@ CONTAINS !> \param rho_set the density where you want to evaluate the functional !> \param deriv_set place where to store the functional derivatives (they are !> added to the derivatives) -!> \param grad_deriv degree of the derivative that should be evalated, +!> \param grad_deriv degree of the derivative that should be evaluated, !> if positive all the derivatives up to the given degree are evaluated, !> if negative only the given degree is calculated !> \param xb88_params input parameters (scaling) @@ -238,7 +238,7 @@ CONTAINS !> \param e_ndrho_rho_rho ... !> \param e_ndrho_ndrho_rho ... !> \param e_ndrho_ndrho_ndrho ... -!> \param grad_deriv degree of the derivative that should be evalated, +!> \param grad_deriv degree of the derivative that should be evaluated, !> if positive all the derivatives up to the given degree are evaluated, !> if negative only the given degree is calculated !> \param npoints ... diff --git a/src/xc/xc_xbecke88_long_range.F b/src/xc/xc_xbecke88_long_range.F index 781b7d74e5..c63b715337 100644 --- a/src/xc/xc_xbecke88_long_range.F +++ b/src/xc/xc_xbecke88_long_range.F @@ -109,7 +109,7 @@ CONTAINS !> \param rho_set the density where you want to evaluate the functional !> \param deriv_set place where to store the functional derivatives (they are !> added to the derivatives) -!> \param grad_deriv degree of the derivative that should be evalated, +!> \param grad_deriv degree of the derivative that should be evaluated, !> if positive all the derivatives up to the given degree are evaluated, !> if negative only the given degree is calculated !> \param xb88_lr_params input parameters (scaling) diff --git a/src/xc/xc_xbecke88_lr_adiabatic.F b/src/xc/xc_xbecke88_lr_adiabatic.F index f166d75c2d..d2588d601e 100644 --- a/src/xc/xc_xbecke88_lr_adiabatic.F +++ b/src/xc/xc_xbecke88_lr_adiabatic.F @@ -116,7 +116,7 @@ CONTAINS !> \param rho_set the density where you want to evaluate the functional !> \param deriv_set place where to store the functional derivatives (they are !> added to the derivatives) -!> \param grad_deriv degree of the derivative that should be evalated, +!> \param grad_deriv degree of the derivative that should be evaluated, !> if positive all the derivatives up to the given degree are evaluated, !> if negative only the given degree is calculated !> \param xb88_lr_ad_params input parameters (scaling) diff --git a/src/xc/xc_xbecke_roussel.F b/src/xc/xc_xbecke_roussel.F index 5e984d2eb2..2af509a153 100644 --- a/src/xc/xc_xbecke_roussel.F +++ b/src/xc/xc_xbecke_roussel.F @@ -154,7 +154,7 @@ CONTAINS !> \param rho_set the density where you want to evaluate the functional !> \param deriv_set place where to store the functional derivatives (they are !> added to the derivatives) -!> \param grad_deriv degree of the derivative that should be evalated, +!> \param grad_deriv degree of the derivative that should be evaluated, !> if positive all the derivatives up to the given degree are evaluated, !> if negative only the given degree is calculated !> \param br_params parameters for the becke roussel functional @@ -260,14 +260,14 @@ CONTAINS !> \param e_ndrho energies and derivatives !> \param e_tau energies and derivatives !> \param e_laplace_rho energies and derivatives -!> \param grad_deriv degree of the derivative that should be evalated, +!> \param grad_deriv degree of the derivative that should be evaluated, !> if positive all the derivatives up to the given degree are evaluated, !> if negative only the given degree is calculated !> \param npoints size of the grids !> \param epsilon_rho cutoffs !> \param sx scales the exchange potential and energies !> \param R cutoff Radius for truncated case -!> \param gamma paramter from original publication, usually set to 1 +!> \param gamma parameter from original publication, usually set to 1 !> \par History !> 12.2008 created [mguidon] !> \author mguidon @@ -360,7 +360,7 @@ CONTAINS !> \param rho_set the density where you want to evaluate the functional !> \param deriv_set place where to store the functional derivatives (they are !> added to the derivatives) -!> \param grad_deriv degree of the derivative that should be evalated, +!> \param grad_deriv degree of the derivative that should be evaluated, !> if positive all the derivatives up to the given degree are evaluated, !> if negative only the given degree is calculated !> \param br_params parameters for the becke roussel functional @@ -492,14 +492,14 @@ CONTAINS !> \param e_ndrho energies and derivatives !> \param e_tau energies and derivatives !> \param e_laplace_rho energies and derivatives -!> \param grad_deriv degree of the derivative that should be evalated, +!> \param grad_deriv degree of the derivative that should be evaluated, !> if positive all the derivatives up to the given degree are evaluated, !> if negative only the given degree is calculated !> \param npoints size of the grids !> \param epsilon_rho cutoffs !> \param sx scales the exchange potential and energies !> \param R cutoff Radius for truncated case -!> \param gamma paramter from original publication, usually set to 1 +!> \param gamma parameter from original publication, usually set to 1 !> \par History !> 12.2008 created [mguidon] !> \author mguidon diff --git a/src/xc/xc_xbeef.F b/src/xc/xc_xbeef.F index c3d250635c..acae2380a1 100644 --- a/src/xc/xc_xbeef.F +++ b/src/xc/xc_xbeef.F @@ -121,7 +121,7 @@ CONTAINS !> \param rho_set the density where you want to evaluate the functional !> \param deriv_set place where to store the functional derivatives (they are !> added to the derivatives) -!> \param grad_deriv degree of the derivative that should be evalated, +!> \param grad_deriv degree of the derivative that should be evaluated, !> if positive all the derivatives up to the given degree are evaluated, !> if negative only the given degree is calculated !> \param xbeef_params input parameters (scaling) @@ -204,7 +204,7 @@ CONTAINS !> \param e_0 ... !> \param e_rho ... !> \param e_ndrho ... -!> \param grad_deriv degree of the derivative that should be evalated, +!> \param grad_deriv degree of the derivative that should be evaluated, !> if positive all the derivatives up to the given degree are evaluated, !> if negative only the given degree is calculated !> \param npoints ... diff --git a/src/xc/xc_xbr_pbe_lda_hole_t_c_lr.F b/src/xc/xc_xbr_pbe_lda_hole_t_c_lr.F index 62db16747c..7f3aa8b74e 100644 --- a/src/xc/xc_xbr_pbe_lda_hole_t_c_lr.F +++ b/src/xc/xc_xbr_pbe_lda_hole_t_c_lr.F @@ -170,7 +170,7 @@ CONTAINS !> \param rho_set the density where you want to evaluate the functional !> \param deriv_set place where to store the functional derivatives (they are !> added to the derivatives) -!> \param grad_deriv degree of the derivative that should be evalated, +!> \param grad_deriv degree of the derivative that should be evaluated, !> if positive all the derivatives up to the given degree are evaluated, !> if negative only the given degree is calculated !> \param params parameters for functional @@ -274,7 +274,7 @@ CONTAINS !> \param e_ndrho derivatives on the grid !> \param e_tau derivatives on the grid !> \param e_laplace_rho derivatives on the grid -!> \param grad_deriv degree of the derivative that should be evalated, +!> \param grad_deriv degree of the derivative that should be evaluated, !> if positive all the derivatives up to the given degree are evaluated, !> if negative only the given degree is calculated !> \param npoints number of gridpoints @@ -436,7 +436,7 @@ CONTAINS !> \param rho_set the density where you want to evaluate the functional !> \param deriv_set place where to store the functional derivatives (they are !> added to the derivatives) -!> \param grad_deriv degree of the derivative that should be evalated, +!> \param grad_deriv degree of the derivative that should be evaluated, !> if positive all the derivatives up to the given degree are evaluated, !> if negative only the given degree is calculated !> \param params parameters for functional @@ -568,7 +568,7 @@ CONTAINS !> \param e_ndrho derivatives on the grid !> \param e_tau derivatives on the grid !> \param e_laplace_rho derivatives on the grid -!> \param grad_deriv degree of the derivative that should be evalated, +!> \param grad_deriv degree of the derivative that should be evaluated, !> if positive all the derivatives up to the given degree are evaluated, !> if negative only the given degree is calculated !> \param npoints number of gridpoints diff --git a/src/xc/xc_xlda_hole_t_c_lr.F b/src/xc/xc_xlda_hole_t_c_lr.F index 6b8eb60766..7add7433b3 100644 --- a/src/xc/xc_xlda_hole_t_c_lr.F +++ b/src/xc/xc_xlda_hole_t_c_lr.F @@ -110,7 +110,7 @@ CONTAINS !> \param rho_set the density where you want to evaluate the functional !> \param deriv_set place where to store the functional derivatives (they are !> added to the derivatives) -!> \param order degree of the derivative that should be evalated, +!> \param order degree of the derivative that should be evaluated, !> if positive all the derivatives up to the given degree are evaluated, !> if negative only the given degree is calculated !> \param params input parameters (scaling, cutoff_radius) @@ -304,7 +304,7 @@ CONTAINS !> \param rho_set the density where you want to evaluate the functional !> \param deriv_set place where to store the functional derivatives (they are !> added to the derivatives) -!> \param order degree of the derivative that should be evalated, +!> \param order degree of the derivative that should be evaluated, !> if positive all the derivatives up to the given degree are evaluated, !> if negative only the given degree is calculated !> \param params input parameters (scaling, cutoff_radius) diff --git a/src/xc/xc_xpbe_hole_t_c_lr.F b/src/xc/xc_xpbe_hole_t_c_lr.F index 0855f255a6..68e1d7a2f2 100644 --- a/src/xc/xc_xpbe_hole_t_c_lr.F +++ b/src/xc/xc_xpbe_hole_t_c_lr.F @@ -133,7 +133,7 @@ CONTAINS !> \param rho_set the density where you want to evaluate the functional !> \param deriv_set place where to store the functional derivatives (they are !> added to the derivatives) -!> \param order degree of the derivative that should be evalated, +!> \param order degree of the derivative that should be evaluated, !> if positive all the derivatives up to the given degree are evaluated, !> if negative only the given degree is calculated !> \param params input parameters (scaling,cutoff) @@ -293,7 +293,7 @@ CONTAINS !> \param rho_set the density where you want to evaluate the functional !> \param deriv_set place where to store the functional derivatives (they are !> added to the derivatives) -!> \param order degree of the derivative that should be evalated, +!> \param order degree of the derivative that should be evaluated, !> if positive all the derivatives up to the given degree are evaluated, !> if negative only the given degree is calculated !> \param params input parameters (scaling,cutoff) diff --git a/src/xc/xc_xwpbe.F b/src/xc/xc_xwpbe.F index 6ea3171c87..ca068c09d0 100644 --- a/src/xc/xc_xwpbe.F +++ b/src/xc/xc_xwpbe.F @@ -124,7 +124,7 @@ CONTAINS !> \param rho_set the density where you want to evaluate the functional !> \param deriv_set place where to store the functional derivatives (they are !> added to the derivatives) -!> \param order degree of the derivative that should be evalated, +!> \param order degree of the derivative that should be evaluated, !> if positive all the derivatives up to the given degree are evaluated, !> if negative only the given degree is calculated !> \param xwpbe_params input parameters (scaling,omega) @@ -229,7 +229,7 @@ CONTAINS ! ************************************************************************************************** !> \brief evaluates the screened hole averaged PBE exchange functional for lda !> \param npoints ... -!> \param order degree of the derivative that should be evalated, +!> \param order degree of the derivative that should be evaluated, !> if positive all the derivatives up to the given degree are evaluated, !> if negative only the given degree is calculated !> \param rho , ndrho: density and norm of the density gradient @@ -343,7 +343,7 @@ CONTAINS !> \param ndrho ... !> \param sscale scaling factor to enforce Lieb-Oxford bound !> \param sx0 scaling factor -!> \param order degree of the derivative that should be evalated, +!> \param order degree of the derivative that should be evaluated, !> if positive all the derivatives up to the given degree are evaluated, !> if negative only the given degree is calculated !> \par History @@ -963,7 +963,7 @@ CONTAINS !> \param ndrho ... !> \param sscale scaling factor to enforce Lieb-Oxford bound !> \param sx0 scaling factor -!> \param order degree of the derivative that should be evalated, +!> \param order degree of the derivative that should be evaluated, !> if positive all the derivatives up to the given degree are evaluated, !> if negative only the given degree is calculated !> \par History @@ -1454,7 +1454,7 @@ CONTAINS !> \param omega scaling factor !> \param sscale scaling factor to enforce Lieb-Oxford bound !> \param sx scaling factor -!> \param order degree of the derivative that should be evalated, +!> \param order degree of the derivative that should be evaluated, !> if positive all the derivatives up to the given degree are evaluated, !> if negative only the given degree is calculated !> \par History @@ -2627,7 +2627,7 @@ CONTAINS !> \param omega scaling factor !> \param sscale scaling factor to enforce Lieb-Oxford bound !> \param sx scaling factor -!> \param order degree of the derivative that should be evalated, +!> \param order degree of the derivative that should be evaluated, !> if positive all the derivatives up to the given degree are evaluated, !> if negative only the given degree is calculated !> \par History @@ -3629,7 +3629,7 @@ CONTAINS !> \param omega screening parameter !> \param sscale scaling factor to enforce Lieb-Oxford bound !> \param sx scaling factor -!> \param order degree of the derivative that should be evalated, +!> \param order degree of the derivative that should be evaluated, !> if positive all the derivatives up to the given degree are evaluated, !> if negative only the given degree is calculated !> \par History @@ -4510,7 +4510,7 @@ CONTAINS !> \param omega screening parameter !> \param sscale scaling factor to enforce Lieb-Oxford bound !> \param sx scaling factor -!> \param order degree of the derivative that should be evalated, +!> \param order degree of the derivative that should be evaluated, !> if positive all the derivatives up to the given degree are evaluated, !> if negative only the given degree is calculated !> \par History @@ -5232,7 +5232,7 @@ CONTAINS !> \param rho_set the density where you want to evaluate the functional !> \param deriv_set place where to store the functional derivatives (they are !> added to the derivatives) -!> \param order degree of the derivative that should be evalated, +!> \param order degree of the derivative that should be evaluated, !> if positive all the derivatives up to the given degree are evaluated, !> if negative only the given degree is calculated !> \param xwpbe_params input parameters (scaling,omega) @@ -5368,7 +5368,7 @@ CONTAINS ! ************************************************************************************************** !> \brief evaluates the screened hole averaged PBE exchange functional for lsd. !> \param npoints ... -!> \param order degree of the derivative that should be evalated, +!> \param order degree of the derivative that should be evaluated, !> if positive all the derivatives up to the given degree are evaluated, !> if negative only the given degree is calculated !> \param rho , ndrho: density and norm of the density gradient diff --git a/tests/Fist/regtest-12/TEST_FILES b/tests/Fist/regtest-12/TEST_FILES index 0ed0c806c5..b7ee5180c9 100644 --- a/tests/Fist/regtest-12/TEST_FILES +++ b/tests/Fist/regtest-12/TEST_FILES @@ -13,7 +13,7 @@ H2O-fixd-rest.inp 2 1.0E-14 H2O-fixd-rest-2.inp 2 1.0E-14 0.113616767819E-02 H2O-restraint_1.inp 2 1.0E-14 0.302410439733E-02 H2O-restraint_2.inp 2 1.0E-14 0.549027732099E-02 -# Constrained FIXED_ATOMS + other kinds of contraints +# Constrained FIXED_ATOMS + other kinds of constraints ethene_colv3.inp 2 8e-10 0.0044422066059699996 nh3_4x6_fixd.inp 2 1.0E-14 -0.614486476805E+00 water_3_g3x3_fxd.inp 2 1.0E-14 -0.151680542408E-03 diff --git a/tests/QMMM/QS/regtest-cdft/TEST_FILES b/tests/QMMM/QS/regtest-cdft/TEST_FILES index e4a5a6d7ee..608fe4a75f 100644 --- a/tests/QMMM/QS/regtest-cdft/TEST_FILES +++ b/tests/QMMM/QS/regtest-cdft/TEST_FILES @@ -4,7 +4,7 @@ # HeH-water-noconstraint.inp 1 2e-11 -2.95332848940723 # The MM part seems to introduce noise that is difficult to account for -# So just running the test succesfully is sufficient +# So just running the test successfully is sufficient HeH-water-cdft-state-1.inp 0 HeH-water-cdft-state-2.inp 0 # These tests compute the electronic coupling in parallel/serial modes diff --git a/tests/QMMM/SE/regtest-force-mixing/Lysozyme_small_NVT.inp b/tests/QMMM/SE/regtest-force-mixing/Lysozyme_small_NVT.inp index 00af4e9aa6..90c530a246 100644 --- a/tests/QMMM/SE/regtest-force-mixing/Lysozyme_small_NVT.inp +++ b/tests/QMMM/SE/regtest-force-mixing/Lysozyme_small_NVT.inp @@ -325,7 +325,7 @@ &END FORCE_MIXING &CELL - # 19x16x18 + 4 vaccum on each side + # 19x16x18 + 4 vacuum on each side ABC 27.0 24.0 26.0 @IF ${QS_METHOD} == DFT PERIODIC XYZ diff --git a/tests/QMMM/SE/regtest/h2_dbg_1.inp b/tests/QMMM/SE/regtest/h2_dbg_1.inp index 901a2c6656..1134312bfe 100644 --- a/tests/QMMM/SE/regtest/h2_dbg_1.inp +++ b/tests/QMMM/SE/regtest/h2_dbg_1.inp @@ -1,4 +1,4 @@ -# This test must give back teh result of the interaction of two charges (coulomb 1/r) +# This test must give back the result of the interaction of two charges (coulomb 1/r) # +1 and +0.5 at 3 Ang of distance (.08819616666666666666) &FORCE_EVAL METHOD QMMM diff --git a/tests/QS/regtest-gpw-1/He_PBE.inp b/tests/QS/regtest-gpw-1/He_PBE.inp index 325dbc3e85..6ad49b5420 100644 --- a/tests/QS/regtest-gpw-1/He_PBE.inp +++ b/tests/QS/regtest-gpw-1/He_PBE.inp @@ -17,7 +17,7 @@ MAX_SCF 30 SCF_GUESS atomic &END SCF - # TEST for inculde of XC section + # TEST for include of XC section @XCTYPE PBE &END DFT &SUBSYS diff --git a/tests/QS/regtest-sym-2/c_22_BN.inp b/tests/QS/regtest-sym-2/c_22_BN.inp index 52d566f6f7..fba4b7370a 100644 --- a/tests/QS/regtest-sym-2/c_22_BN.inp +++ b/tests/QS/regtest-sym-2/c_22_BN.inp @@ -12,7 +12,7 @@ &END DFT &SUBSYS &CELL -#BN (old structure) & P6_3mc & C_{6h}^4 & #186 & hP4 & B12 & Structure Reports 18, 125-6 (1941) & with exagerated z +#BN (old structure) & P6_3mc & C_{6h}^4 & #186 & hP4 & B12 & Structure Reports 18, 125-6 (1941) & with exaggerated z A 1.25500000 -2.17372376 0.00000000 B 1.25500000 2.17372376 0.00000000 C 0.00000000 0.00000000 6.70000000 diff --git a/tests/QS/regtest-xastdp/Ne-pbc-shortrange-metric.inp b/tests/QS/regtest-xastdp/Ne-pbc-shortrange-metric.inp index bed22d4368..660c07599f 100644 --- a/tests/QS/regtest-xastdp/Ne-pbc-shortrange-metric.inp +++ b/tests/QS/regtest-xastdp/Ne-pbc-shortrange-metric.inp @@ -19,7 +19,7 @@ FUNCTIONAL LDA_C_VWN &END LIBXC !Range separated, need 100% of long-range and 75% of short range LDA exchange - !Long-range obtained by substracting short-range from normal => end up with -0.25 scale + !Long-range obtained by subtracting short-range from normal => end up with -0.25 scale &LIBXC FUNCTIONAL LDA_X &END LIBXC diff --git a/tests/QS/regtest-xastdp/Ne-pbc-shortrange.inp b/tests/QS/regtest-xastdp/Ne-pbc-shortrange.inp index 28ef148b41..f13435a91e 100644 --- a/tests/QS/regtest-xastdp/Ne-pbc-shortrange.inp +++ b/tests/QS/regtest-xastdp/Ne-pbc-shortrange.inp @@ -20,7 +20,7 @@ FUNCTIONAL LDA_C_VWN &END LIBXC !Range separated, need 100% of long-range and 75% of short range LDA exchange - !Long-range obtained by substracting short-range from normal => end up with -0.25 scale + !Long-range obtained by subtracting short-range from normal => end up with -0.25 scale &LIBXC FUNCTIONAL LDA_X &END LIBXC diff --git a/tests/TMC/regtest/TEST_FILES b/tests/TMC/regtest/TEST_FILES index 62199e6727..8b8263aedf 100644 --- a/tests/TMC/regtest/TEST_FILES +++ b/tests/TMC/regtest/TEST_FILES @@ -5,7 +5,7 @@ # 6 looks for the final energy of the MC simulation # for details see cp2k/tools/do_regtest # -# The whole TMC method could only run in paralell (serial should finalize well, but do nothing) +# The whole TMC method could only run in parallel (serial should finalize well, but do nothing) # # testing global tree creation using single exact potential, the deterministic random number generator # with the standard move types, check if at the end the same configuration is created (energy) diff --git a/tools/autotune_grid/main.F b/tools/autotune_grid/main.F index 41e6e5ff84..558f875337 100644 --- a/tools/autotune_grid/main.F +++ b/tools/autotune_grid/main.F @@ -70,7 +70,7 @@ write(6,*) "Ntest =",Ntest rs_grids(igrid_level)%lb_local, & rs_grids(igrid_level)%ub_local - ! allocate grids, asume the lb_local stup is actually right.. + ! allocate grids, assume the lb_local stup is actually right.. ALLOCATE(rs_grids(igrid_level)%r(rs_grids(igrid_level)%lb_local(1):rs_grids(igrid_level)%ub_local(1), & rs_grids(igrid_level)%lb_local(2):rs_grids(igrid_level)%ub_local(2), & rs_grids(igrid_level)%lb_local(3):rs_grids(igrid_level)%ub_local(3))) diff --git a/tools/autotune_grid/util.F b/tools/autotune_grid/util.F index 0a1d1a1ca3..abc349d4b8 100644 --- a/tools/autotune_grid/util.F +++ b/tools/autotune_grid/util.F @@ -8,7 +8,7 @@ !! util !! !! FUNCTION -!! All kind of helpfull little routines +!! All kind of helpful little routines !! !! AUTHOR !! CJM & JGH diff --git a/tools/autotune_grid/xyz_to_vab/template_parser.py b/tools/autotune_grid/xyz_to_vab/template_parser.py index 695bfa6e36..55e5691abd 100644 --- a/tools/autotune_grid/xyz_to_vab/template_parser.py +++ b/tools/autotune_grid/xyz_to_vab/template_parser.py @@ -9,7 +9,7 @@ # for the most common la_max_local and lb_max_local combinations. # For those combinations whose unrolled code would be larger but # still some optimisation is needed, an additional template -# with less agressive loop unrolling can be specified +# with less aggressive loop unrolling can be specified # # Usage: # generate_xyz_to_vab