From 47c81db72ab3e8ec76a48cb341740ec17efaff23 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Ole=20Sch=C3=BCtt?= Date: Fri, 7 Nov 2025 11:02:55 +0100 Subject: [PATCH] Enable Fortitude rule old-style-array-literal --- src/ace_nlist.F | 4 +- src/almo_scf.F | 86 ++-- src/almo_scf_qs.F | 2 +- src/aobasis/ai_coulomb_test.F | 8 +- src/aobasis/ai_eri_debug.F | 4 +- src/aobasis/ai_overlap3_debug.F | 4 +- src/aobasis/ai_overlap_debug.F | 4 +- src/aobasis/ai_overlap_ppl.F | 52 +- src/aobasis/ao_util.F | 6 +- src/aobasis/aux_basis_set.F | 6 +- src/aobasis/basis_set_types.F | 24 +- src/aobasis/orbital_pointers.F | 4 +- src/aobasis/orbital_symbols.F | 12 +- src/aobasis/orbital_transformation_matrices.F | 2 +- src/aobasis/soft_basis_set.F | 6 +- src/atom_energy.F | 4 +- src/atom_grb.F | 7 +- src/atom_output.F | 2 +- src/atom_set_basis.F | 4 +- src/atom_types.F | 8 +- src/auto_basis.F | 16 +- src/base/kinds.F | 2 +- src/beta_gamma_psi.F | 22 +- src/bse_full_diag.F | 4 +- src/bse_iterative.F | 12 +- src/bse_print.F | 2 +- src/bse_properties.F | 4 +- src/bse_util.F | 4 +- src/cell_methods.F | 22 +- src/colvar_utils.F | 2 +- src/common/array_sort.fypp | 2 +- src/common/cp_files.F | 2 +- src/common/cp_iter_types.F | 8 +- src/common/cp_result_methods.F | 6 +- src/common/cp_units.F | 48 +- src/common/fparser.F | 50 +- src/common/lebedev.F | 178 +++---- src/common/mathconstants.F | 20 +- src/common/periodic_table.F | 478 +++++++++--------- src/common/timings.F | 2 +- src/common/timings_report.F | 4 +- src/commutator_rpnl.F | 2 +- src/core_ppnl.F | 2 +- src/cp2k_debug.F | 6 +- src/cp_dbcsr_cp2k_link.F | 8 +- src/cp_dbcsr_output.F | 2 +- src/cp_ddapc_forces.F | 4 +- src/cp_ddapc_methods.F | 4 +- src/cp_ddapc_types.F | 2 +- src/cp_eri_mme_interface.F | 2 +- src/cp_subsys_methods.F | 2 +- src/dbm/dbm_api.F | 22 +- src/dbm/dbm_tests.F | 6 +- src/dbt/dbt_block.F | 4 +- src/dbt/dbt_index.F | 6 +- src/dbt/dbt_io.F | 2 +- src/dbt/dbt_test.F | 2 +- src/dbt/dbt_types.F | 4 +- src/dbt/tas/dbt_tas_global.F | 2 +- src/dbt/tas/dbt_tas_io.F | 4 +- src/debug_os_integrals.F | 14 +- src/deepmd_wrapper.F | 2 +- src/distribution_methods.F | 4 +- src/dm_ls_scf_curvy.F | 2 +- src/eip_silicon.F | 96 ++-- src/environment.F | 2 +- src/ewald_pw_types.F | 8 +- src/ewald_spline_util.F | 10 +- src/ewalds_multipole.F | 4 +- src/external_potential_methods.F | 2 +- src/fist_neighbor_lists.F | 2 +- src/fm/cp_cfm_types.F | 4 +- src/fm/cp_fm_diag_utils.F | 2 +- src/fm/cp_fm_struct.F | 2 +- src/fm/cp_fm_types.F | 6 +- src/force_env_types.F | 4 +- src/graphcon.F | 4 +- src/gw_communication.F | 8 +- src/gw_integrals.F | 12 +- src/gw_utils.F | 6 +- src/hfx_communication.F | 2 +- src/hfx_compression_methods.F | 20 +- src/hfx_derivatives.F | 6 +- src/hfx_energy_potential.F | 6 +- src/hfx_helpers.F | 4 +- src/hfx_libint_interface.F | 16 +- src/hfx_load_balance_methods.F | 52 +- src/hfx_pair_list_methods.F | 12 +- src/hfx_screening_methods.F | 16 +- src/hfx_types.F | 24 +- src/hirshfeld_methods.F | 4 +- src/iao_analysis.F | 2 +- src/input/cp_output_handling.F | 8 +- src/input/cp_parser_types.F | 2 +- src/input_cp2k_almo.F | 38 +- src/input_cp2k_as.F | 32 +- src/input_cp2k_atom.F | 94 ++-- src/input_cp2k_atprop.F | 2 +- src/input_cp2k_colvar.F | 104 ++-- src/input_cp2k_constraints.F | 30 +- src/input_cp2k_dft.F | 168 +++--- src/input_cp2k_distribution.F | 2 +- src/input_cp2k_ec.F | 42 +- src/input_cp2k_eip.F | 4 +- src/input_cp2k_embed.F | 6 +- src/input_cp2k_exstate.F | 2 +- src/input_cp2k_external.F | 4 +- src/input_cp2k_field.F | 16 +- src/input_cp2k_force_eval.F | 8 +- src/input_cp2k_free_energy.F | 36 +- src/input_cp2k_global.F | 68 +-- src/input_cp2k_harris.F | 6 +- src/input_cp2k_hfx.F | 44 +- src/input_cp2k_kpoints.F | 4 +- src/input_cp2k_loc.F | 42 +- src/input_cp2k_ls.F | 36 +- src/input_cp2k_mixed.F | 20 +- src/input_cp2k_mm.F | 134 ++--- src/input_cp2k_motion_print.F | 14 +- src/input_cp2k_mp2.F | 154 +++--- src/input_cp2k_neb.F | 14 +- src/input_cp2k_negf.F | 16 +- src/input_cp2k_nnp.F | 4 +- src/input_cp2k_opt.F | 14 +- src/input_cp2k_poisson.F | 86 ++-- src/input_cp2k_print_dft.F | 164 +++--- src/input_cp2k_projection_rtp.F | 6 +- src/input_cp2k_properties_dft.F | 148 +++--- src/input_cp2k_pwdft.F | 2 +- src/input_cp2k_qmmm.F | 98 ++-- src/input_cp2k_qs.F | 64 +-- src/input_cp2k_resp.F | 18 +- src/input_cp2k_rsgrid.F | 4 +- src/input_cp2k_scf.F | 140 ++--- src/input_cp2k_se.F | 6 +- src/input_cp2k_smeagol.F | 12 +- src/input_cp2k_subsys.F | 112 ++-- src/input_cp2k_tb.F | 40 +- src/input_cp2k_thermostats.F | 42 +- src/input_cp2k_transport.F | 30 +- src/input_cp2k_voronoi.F | 4 +- src/input_cp2k_xas.F | 82 +-- src/input_cp2k_xc.F | 150 +++--- src/input_optimize_basis.F | 2 +- src/input_optimize_input.F | 2 +- src/ipi_driver.F | 6 +- src/ipi_server.F | 4 +- src/iterate_matrix.F | 2 +- src/kpoint_io.F | 2 +- src/kpsym.F | 32 +- src/library_tests.F | 26 +- src/linesearch.F | 4 +- src/lri_environment_init.F | 2 +- src/manybody_allegro.F | 2 +- src/manybody_nequip.F | 2 +- src/matrix_exp.F | 6 +- src/metadyn_tools/graph.F | 2 +- src/min_basis_set.F | 2 +- src/minimax/minimax_exp_gw.F | 420 +++++++-------- src/mixed_cdft_methods.F | 134 ++--- src/mixed_cdft_utils.F | 32 +- src/mm_mapping_library.F | 24 +- src/molden_utils.F | 24 +- src/molsym.F | 10 +- src/motion/averages_types.F | 12 +- src/motion/bfgs_optimizer.F | 12 +- src/motion/cp_lbfgs_optimizer_gopt.F | 4 +- src/motion/helium_common.F | 2 +- src/motion/helium_interactions.F | 2 +- src/motion/helium_io.F | 6 +- src/motion/helium_methods.F | 4 +- src/motion/helium_sampling.F | 12 +- src/motion/input_cp2k_md.F | 36 +- src/motion/input_cp2k_restarts.F | 14 +- src/motion/input_cp2k_vib.F | 4 +- src/motion/mc/mc_control.F | 2 +- src/motion/neb_opt_utils.F | 8 +- src/motion/neb_utils.F | 4 +- src/motion/pint_methods.F | 2 +- src/motion/thermostat/input_cp2k_barostats.F | 2 +- src/motion/vibrational_analysis.F | 2 +- src/motion_utils.F | 2 +- src/mp2_eri_gpw.F | 6 +- src/mp2_integrals.F | 6 +- src/mp2_optimize_ri_basis.F | 6 +- src/mp2_ri_libint.F | 2 +- src/mpiwrap/mp_perf_env.F | 20 +- src/mscfg_methods.F | 2 +- src/offload/offload_api.F | 2 +- src/pair_potential.F | 2 +- src/pair_potential_types.F | 50 +- src/pao_input.F | 14 +- src/pao_io.F | 4 +- src/pao_param_equi.F | 6 +- src/pao_param_linpot.F | 2 +- src/particle_methods.F | 2 +- src/post_scf_bandstructure_utils.F | 2 +- src/pw/dct.F | 106 ++-- src/pw/dielectric_methods.F | 8 +- src/pw/dirichlet_bc_methods.F | 102 ++-- src/pw/fft/fftsg_lib.F | 10 +- src/pw/fft/mltfftsg_tools.F | 16 +- src/pw/fft_tools.F | 28 +- src/pw/lazy.F | 158 +++--- src/pw/ps_implicit_methods.F | 20 +- src/pw/ps_wavelet_fft3d.F | 20 +- src/pw/ps_wavelet_methods.F | 8 +- src/pw/pw_grids.F | 2 +- src/pw/pw_spline_utils.F | 44 +- src/pw/realspace_grid_types.F | 8 +- src/pw/rs_methods.F | 44 +- src/pw_env_methods.F | 18 +- src/pw_poisson_read_input.F | 16 +- src/qcschema.F | 4 +- src/qmmm_image_charge.F | 4 +- src/qmmm_per_elpot.F | 4 +- src/qmmm_se_energy.F | 2 +- src/qmmm_se_forces.F | 2 +- src/qmmm_tb_methods.F | 4 +- src/qmmm_util.F | 12 +- src/qs_apt_fdiff_methods.F | 2 +- src/qs_cdft_methods.F | 20 +- src/qs_cdft_utils.F | 4 +- src/qs_cneo_ggrid.F | 4 +- src/qs_cneo_methods.F | 10 +- src/qs_cneo_types.F | 2 +- src/qs_cneo_utils.F | 6 +- src/qs_collocate_density.F | 24 +- src/qs_dcdr_utils.F | 6 +- src/qs_density_mixing_types.F | 8 +- src/qs_dftb_matrices.F | 4 +- src/qs_dispersion_cnum.F | 272 +++++----- src/qs_dispersion_d2.F | 8 +- src/qs_dispersion_nonloc.F | 2 +- src/qs_elf_methods.F | 2 +- src/qs_external_potential.F | 2 +- src/qs_fb_input.F | 6 +- src/qs_fb_matrix_data_types.F | 4 +- src/qs_fxc.F | 32 +- src/qs_gcp_utils.F | 14 +- src/qs_integrate_potential_single.F | 20 +- src/qs_kinetic.F | 8 +- src/qs_linres_current.F | 4 +- src/qs_linres_epr_nablavks.F | 30 +- src/qs_linres_op.F | 2 +- src/qs_loc_methods.F | 2 +- src/qs_local_properties.F | 6 +- src/qs_mfp.F | 6 +- src/qs_mo_io.F | 6 +- src/qs_mom_types.F | 6 +- src/qs_neighbor_lists.F | 4 +- src/qs_oce_methods.F | 2 +- src/qs_overlap.F | 8 +- src/qs_resp.F | 2 +- src/qs_rho0_ggrid.F | 4 +- src/qs_sccs.F | 2 +- src/qs_scf_post_gpw.F | 2 +- src/qs_scf_post_tb.F | 2 +- src/qs_tddfpt2_stda_types.F | 8 +- src/qs_tensors.F | 18 +- src/qs_vcd.F | 6 +- src/qs_vcd_utils.F | 4 +- src/qs_vxc_atom.F | 24 +- src/ri_environment_methods.F | 2 +- src/rpa_gw.F | 6 +- src/rpa_gw_ic.F | 6 +- src/rpa_gw_im_time_util.F | 8 +- src/rpa_gw_kpoints_util.F | 2 +- src/rpa_im_time_force_methods.F | 2 +- src/sap_kind_types.F | 2 +- src/se_core_matrix.F | 296 +++++------ src/se_fock_matrix_coulomb.F | 26 +- src/semi_empirical_int_arrays.F | 32 +- src/semi_empirical_int_utils.F | 2 +- src/semi_empirical_mpole_methods.F | 4 +- src/semi_empirical_par_utils.F | 228 ++++----- src/semi_empirical_types.F | 10 +- src/shg_int/generic_shg_integrals.F | 8 +- src/smeagol_emtoptions.F | 6 +- src/smeagol_interface.F | 6 +- src/start/cp2k_runs.F | 2 +- src/start/input_cp2k.F | 46 +- src/start/input_cp2k_motion.F | 70 +-- src/statistical_methods.F | 18 +- src/stm_images.F | 2 +- src/subcell_types.F | 16 +- src/submatrix_dissection.F | 4 +- src/subsys/cell_types.F | 2 +- src/swarm/glbopt_input.F | 4 +- src/swarm/swarm_input.F | 2 +- src/task_list_methods.F | 48 +- src/tmc/input_cp2k_tmc.F | 12 +- src/tmc/tmc_messages.F | 40 +- src/tmc/tmc_moves.F | 6 +- src/tmc/tmc_setup.F | 14 +- src/topology_cif.F | 6 +- src/topology_input.F | 2 +- src/topology_pdb.F | 4 +- src/torch_api.F | 2 +- src/uff_vdw_radii_table.F | 4 +- src/wannier90.F | 2 +- src/xas_tdp_integrals.F | 4 +- src/xc/xc_b97.F | 16 +- src/xc/xc_hcth.F | 4 +- src/xc/xc_ke_gga.F | 12 +- src/xc/xc_pade.F | 2 +- src/xc/xc_util.F | 2 +- src/xc/xc_xbeef.F | 20 +- src/xray_diffraction.F | 2 +- src/xtb_parameters.F | 20 +- src/xtb_potentials.F | 6 +- tools/precommit/fortitude.toml | 1 - 312 files changed, 3620 insertions(+), 3622 deletions(-) diff --git a/src/ace_nlist.F b/src/ace_nlist.F index 69a49379ce..9cd2b237a3 100644 --- a/src/ace_nlist.F +++ b/src/ace_nlist.F @@ -227,13 +227,13 @@ CONTAINS originc=ace_data%origin, & nlistc=ace_data%nlist, & attypec=ace_data%attype, & - atposc=RESHAPE(ace_data%atpos, (/3*(natom + nghost)/)), & + atposc=RESHAPE(ace_data%atpos, [3*(natom + nghost)]), & forcec=forceunroll, & virialc=ace_virial, & energyc=energy, & model=ace_data%model) - ace_force = RESHAPE(forceunroll, (/3, natom/)) + ace_force = RESHAPE(forceunroll, [3, natom]) pot_ace = SUM(energy(1:natom)) DEALLOCATE (forceunroll) diff --git a/src/almo_scf.F b/src/almo_scf.F index 4094058e98..008837706d 100644 --- a/src/almo_scf.F +++ b/src/almo_scf.F @@ -361,7 +361,7 @@ CONTAINS END DO ! spin ELSE ! domains are atomic ! RZK-warning do the same for atomic domains/groups - almo_scf_env%domain_index_of_atom(1:natoms) = (/(i, i=1, natoms)/) + almo_scf_env%domain_index_of_atom(1:natoms) = [(i, i=1, natoms)] END IF ao = 1 @@ -383,7 +383,7 @@ CONTAINS ELSE IF (almo_scf_env%mat_distr_aos == almo_mat_distr_molecular) THEN ALLOCATE (almo_scf_env%domain_index_of_ao_block(nmols)) ! if distr blocks are molecular then domain layout is also molecular - almo_scf_env%domain_index_of_ao_block(:) = (/(i, i=1, nmols)/) + almo_scf_env%domain_index_of_ao_block(:) = [(i, i=1, nmols)] END IF ! mo blocks IF (almo_scf_env%mat_distr_mos == almo_mat_distr_atomic) THEN @@ -393,7 +393,7 @@ CONTAINS ELSE IF (almo_scf_env%mat_distr_mos == almo_mat_distr_molecular) THEN ALLOCATE (almo_scf_env%domain_index_of_mo_block(nmols)) ! if distr blocks are molecular then domain layout is also molecular - almo_scf_env%domain_index_of_mo_block(:) = (/(i, i=1, nmols)/) + almo_scf_env%domain_index_of_mo_block(:) = [(i, i=1, nmols)] END IF ! set all flags @@ -2194,7 +2194,7 @@ CONTAINS matrix_qs=matrix_s0, & almo_scf_env=almo_scf_env, & name_new="S", & - size_keys=(/almo_mat_dim_aobasis, almo_mat_dim_aobasis/), & + size_keys=[almo_mat_dim_aobasis, almo_mat_dim_aobasis], & symmetry_new=dbcsr_type_symmetric, & spin_key=0, & init_domains=.FALSE.) @@ -2202,7 +2202,7 @@ CONTAINS matrix_qs=matrix_s0, & almo_scf_env=almo_scf_env, & name_new="S_BLK", & - size_keys=(/almo_mat_dim_aobasis, almo_mat_dim_aobasis/), & + size_keys=[almo_mat_dim_aobasis, almo_mat_dim_aobasis], & symmetry_new=dbcsr_type_symmetric, & spin_key=0, & init_domains=.TRUE.) @@ -2211,7 +2211,7 @@ CONTAINS matrix_qs=matrix_s0, & almo_scf_env=almo_scf_env, & name_new="S_BLK_SQRT_INV", & - size_keys=(/almo_mat_dim_aobasis, almo_mat_dim_aobasis/), & + size_keys=[almo_mat_dim_aobasis, almo_mat_dim_aobasis], & symmetry_new=dbcsr_type_symmetric, & spin_key=0, & init_domains=.TRUE.) @@ -2219,7 +2219,7 @@ CONTAINS matrix_qs=matrix_s0, & almo_scf_env=almo_scf_env, & name_new="S_BLK_SQRT", & - size_keys=(/almo_mat_dim_aobasis, almo_mat_dim_aobasis/), & + size_keys=[almo_mat_dim_aobasis, almo_mat_dim_aobasis], & symmetry_new=dbcsr_type_symmetric, & spin_key=0, & init_domains=.TRUE.) @@ -2228,7 +2228,7 @@ CONTAINS matrix_qs=matrix_s0, & almo_scf_env=almo_scf_env, & name_new="S_BLK_INV", & - size_keys=(/almo_mat_dim_aobasis, almo_mat_dim_aobasis/), & + size_keys=[almo_mat_dim_aobasis, almo_mat_dim_aobasis], & symmetry_new=dbcsr_type_symmetric, & spin_key=0, & init_domains=.TRUE.) @@ -2253,7 +2253,7 @@ CONTAINS matrix_qs=matrix_s0, & almo_scf_env=almo_scf_env, & name_new="Q_BLK", & - size_keys=(/almo_mat_dim_aobasis, almo_mat_dim_occ/), & + size_keys=[almo_mat_dim_aobasis, almo_mat_dim_occ], & symmetry_new=dbcsr_type_no_symmetry, & spin_key=ispin, & init_domains=.TRUE.) @@ -2262,7 +2262,7 @@ CONTAINS matrix_qs=matrix_s0, & almo_scf_env=almo_scf_env, & name_new="T_BLK", & - size_keys=(/almo_mat_dim_aobasis, almo_mat_dim_occ/), & + size_keys=[almo_mat_dim_aobasis, almo_mat_dim_occ], & symmetry_new=dbcsr_type_no_symmetry, & spin_key=ispin, & init_domains=.TRUE.) @@ -2271,7 +2271,7 @@ CONTAINS matrix_qs=matrix_s0, & almo_scf_env=almo_scf_env, & name_new="ERR_BLK", & - size_keys=(/almo_mat_dim_aobasis, almo_mat_dim_aobasis/), & + size_keys=[almo_mat_dim_aobasis, almo_mat_dim_aobasis], & symmetry_new=dbcsr_type_no_symmetry, & spin_key=ispin, & init_domains=.TRUE.) @@ -2280,7 +2280,7 @@ CONTAINS matrix_qs=matrix_s0, & almo_scf_env=almo_scf_env, & name_new="ERR_XX", & - size_keys=(/almo_mat_dim_aobasis, almo_mat_dim_occ/), & + size_keys=[almo_mat_dim_aobasis, almo_mat_dim_occ], & symmetry_new=dbcsr_type_no_symmetry, & spin_key=ispin, & init_domains=.FALSE.) @@ -2290,7 +2290,7 @@ CONTAINS matrix_qs=matrix_s0, & almo_scf_env=almo_scf_env, & name_new="T_TR", & - size_keys=(/almo_mat_dim_occ, almo_mat_dim_aobasis/), & + size_keys=[almo_mat_dim_occ, almo_mat_dim_aobasis], & symmetry_new=dbcsr_type_no_symmetry, & spin_key=ispin, & init_domains=.FALSE.) @@ -2299,7 +2299,7 @@ CONTAINS matrix_qs=matrix_s0, & almo_scf_env=almo_scf_env, & name_new="SIG", & - size_keys=(/almo_mat_dim_occ, almo_mat_dim_occ/), & + size_keys=[almo_mat_dim_occ, almo_mat_dim_occ], & symmetry_new=dbcsr_type_symmetric, & spin_key=ispin, & init_domains=.FALSE.) @@ -2308,7 +2308,7 @@ CONTAINS matrix_qs=matrix_s0, & almo_scf_env=almo_scf_env, & name_new="SIG_BLK", & - size_keys=(/almo_mat_dim_occ, almo_mat_dim_occ/), & + size_keys=[almo_mat_dim_occ, almo_mat_dim_occ], & symmetry_new=dbcsr_type_symmetric, & spin_key=ispin, & init_domains=.TRUE.) @@ -2317,7 +2317,7 @@ CONTAINS matrix_qs=matrix_s0, & almo_scf_env=almo_scf_env, & name_new="SIGINV_BLK", & - size_keys=(/almo_mat_dim_occ, almo_mat_dim_occ/), & + size_keys=[almo_mat_dim_occ, almo_mat_dim_occ], & symmetry_new=dbcsr_type_symmetric, & spin_key=ispin, & init_domains=.TRUE.) @@ -2327,7 +2327,7 @@ CONTAINS matrix_qs=matrix_s0, & almo_scf_env=almo_scf_env, & name_new="SIGINV", & - size_keys=(/almo_mat_dim_occ, almo_mat_dim_occ/), & + size_keys=[almo_mat_dim_occ, almo_mat_dim_occ], & symmetry_new=dbcsr_type_symmetric, & spin_key=ispin, & init_domains=.FALSE.) @@ -2337,7 +2337,7 @@ CONTAINS matrix_qs=matrix_s0, & almo_scf_env=almo_scf_env, & name_new="T", & - size_keys=(/almo_mat_dim_aobasis, almo_mat_dim_occ/), & + size_keys=[almo_mat_dim_aobasis, almo_mat_dim_occ], & symmetry_new=dbcsr_type_no_symmetry, & spin_key=ispin, & init_domains=.FALSE.) @@ -2383,7 +2383,7 @@ CONTAINS matrix_qs=matrix_s0, & almo_scf_env=almo_scf_env, & name_new="V_FULL_BLK", & - size_keys=(/almo_mat_dim_aobasis, almo_mat_dim_virt_full/), & + size_keys=[almo_mat_dim_aobasis, almo_mat_dim_virt_full], & symmetry_new=dbcsr_type_no_symmetry, & spin_key=ispin, & init_domains=.FALSE.) @@ -2391,7 +2391,7 @@ CONTAINS matrix_qs=matrix_s0, & almo_scf_env=almo_scf_env, & name_new="V_BLK", & - size_keys=(/almo_mat_dim_aobasis, almo_mat_dim_virt/), & + size_keys=[almo_mat_dim_aobasis, almo_mat_dim_virt], & symmetry_new=dbcsr_type_no_symmetry, & spin_key=ispin, & init_domains=.FALSE.) @@ -2399,7 +2399,7 @@ CONTAINS matrix_qs=matrix_s0, & almo_scf_env=almo_scf_env, & name_new="V", & - size_keys=(/almo_mat_dim_aobasis, almo_mat_dim_virt/), & + size_keys=[almo_mat_dim_aobasis, almo_mat_dim_virt], & symmetry_new=dbcsr_type_no_symmetry, & spin_key=ispin, & init_domains=.FALSE.) @@ -2407,7 +2407,7 @@ CONTAINS matrix_qs=matrix_s0, & almo_scf_env=almo_scf_env, & name_new="OV_FULL", & - size_keys=(/almo_mat_dim_occ, almo_mat_dim_virt_full/), & + size_keys=[almo_mat_dim_occ, almo_mat_dim_virt_full], & symmetry_new=dbcsr_type_no_symmetry, & spin_key=ispin, & init_domains=.FALSE.) @@ -2415,7 +2415,7 @@ CONTAINS matrix_qs=matrix_s0, & almo_scf_env=almo_scf_env, & name_new="OV", & - size_keys=(/almo_mat_dim_occ, almo_mat_dim_virt/), & + size_keys=[almo_mat_dim_occ, almo_mat_dim_virt], & symmetry_new=dbcsr_type_no_symmetry, & spin_key=ispin, & init_domains=.FALSE.) @@ -2423,7 +2423,7 @@ CONTAINS matrix_qs=matrix_s0, & almo_scf_env=almo_scf_env, & name_new="VO", & - size_keys=(/almo_mat_dim_virt, almo_mat_dim_occ/), & + size_keys=[almo_mat_dim_virt, almo_mat_dim_occ], & symmetry_new=dbcsr_type_no_symmetry, & spin_key=ispin, & init_domains=.FALSE.) @@ -2431,7 +2431,7 @@ CONTAINS matrix_qs=matrix_s0, & almo_scf_env=almo_scf_env, & name_new="VO", & - size_keys=(/almo_mat_dim_virt, almo_mat_dim_occ/), & + size_keys=[almo_mat_dim_virt, almo_mat_dim_occ], & symmetry_new=dbcsr_type_no_symmetry, & spin_key=ispin, & init_domains=.FALSE.) @@ -2439,7 +2439,7 @@ CONTAINS matrix_qs=matrix_s0, & almo_scf_env=almo_scf_env, & name_new="SIG_VV", & - size_keys=(/almo_mat_dim_virt, almo_mat_dim_virt/), & + size_keys=[almo_mat_dim_virt, almo_mat_dim_virt], & symmetry_new=dbcsr_type_symmetric, & spin_key=ispin, & init_domains=.FALSE.) @@ -2447,7 +2447,7 @@ CONTAINS matrix_qs=matrix_s0, & almo_scf_env=almo_scf_env, & name_new="VV_FULL_BLK", & - size_keys=(/almo_mat_dim_virt_full, almo_mat_dim_virt_full/), & + size_keys=[almo_mat_dim_virt_full, almo_mat_dim_virt_full], & symmetry_new=dbcsr_type_no_symmetry, & spin_key=ispin, & init_domains=.TRUE.) @@ -2455,7 +2455,7 @@ CONTAINS matrix_qs=matrix_s0, & almo_scf_env=almo_scf_env, & name_new="SIG_VV_BLK", & - size_keys=(/almo_mat_dim_virt, almo_mat_dim_virt/), & + size_keys=[almo_mat_dim_virt, almo_mat_dim_virt], & symmetry_new=dbcsr_type_symmetric, & spin_key=ispin, & init_domains=.TRUE.) @@ -2471,7 +2471,7 @@ CONTAINS matrix_qs=matrix_s0, & almo_scf_env=almo_scf_env, & name_new="OPT_K_U_RR", & - size_keys=(/almo_mat_dim_virt, almo_mat_dim_virt/), & + size_keys=[almo_mat_dim_virt, almo_mat_dim_virt], & symmetry_new=dbcsr_type_no_symmetry, & spin_key=ispin, & init_domains=.FALSE.) @@ -2479,7 +2479,7 @@ CONTAINS matrix_qs=matrix_s0, & almo_scf_env=almo_scf_env, & name_new="VV_DISC", & - size_keys=(/almo_mat_dim_virt_disc, almo_mat_dim_virt_disc/), & + size_keys=[almo_mat_dim_virt_disc, almo_mat_dim_virt_disc], & symmetry_new=dbcsr_type_symmetric, & spin_key=ispin, & init_domains=.FALSE.) @@ -2487,7 +2487,7 @@ CONTAINS matrix_qs=matrix_s0, & almo_scf_env=almo_scf_env, & name_new="OPT_K_U_DD", & - size_keys=(/almo_mat_dim_virt_disc, almo_mat_dim_virt_disc/), & + size_keys=[almo_mat_dim_virt_disc, almo_mat_dim_virt_disc], & symmetry_new=dbcsr_type_no_symmetry, & spin_key=ispin, & init_domains=.FALSE.) @@ -2495,7 +2495,7 @@ CONTAINS matrix_qs=matrix_s0, & almo_scf_env=almo_scf_env, & name_new="VV_DISC_BLK", & - size_keys=(/almo_mat_dim_virt_disc, almo_mat_dim_virt_disc/), & + size_keys=[almo_mat_dim_virt_disc, almo_mat_dim_virt_disc], & symmetry_new=dbcsr_type_symmetric, & spin_key=ispin, & init_domains=.TRUE.) @@ -2503,7 +2503,7 @@ CONTAINS matrix_qs=matrix_s0, & almo_scf_env=almo_scf_env, & name_new="K_BLK", & - size_keys=(/almo_mat_dim_virt_disc, almo_mat_dim_virt/), & + size_keys=[almo_mat_dim_virt_disc, almo_mat_dim_virt], & symmetry_new=dbcsr_type_no_symmetry, & spin_key=ispin, & init_domains=.TRUE.) @@ -2511,7 +2511,7 @@ CONTAINS matrix_qs=matrix_s0, & almo_scf_env=almo_scf_env, & name_new="K_BLK_1", & - size_keys=(/almo_mat_dim_virt_disc, almo_mat_dim_virt/), & + size_keys=[almo_mat_dim_virt_disc, almo_mat_dim_virt], & symmetry_new=dbcsr_type_no_symmetry, & spin_key=ispin, & init_domains=.TRUE.) @@ -2519,7 +2519,7 @@ CONTAINS matrix_qs=matrix_s0, & almo_scf_env=almo_scf_env, & name_new="OPT_K_DENOM", & - size_keys=(/almo_mat_dim_virt_disc, almo_mat_dim_virt/), & + size_keys=[almo_mat_dim_virt_disc, almo_mat_dim_virt], & symmetry_new=dbcsr_type_no_symmetry, & spin_key=ispin, & init_domains=.FALSE.) @@ -2527,7 +2527,7 @@ CONTAINS matrix_qs=matrix_s0, & almo_scf_env=almo_scf_env, & name_new="K_TR", & - size_keys=(/almo_mat_dim_virt, almo_mat_dim_virt_disc/), & + size_keys=[almo_mat_dim_virt, almo_mat_dim_virt_disc], & symmetry_new=dbcsr_type_no_symmetry, & spin_key=ispin, & init_domains=.FALSE.) @@ -2535,7 +2535,7 @@ CONTAINS matrix_qs=matrix_s0, & almo_scf_env=almo_scf_env, & name_new="V_DISC_BLK", & - size_keys=(/almo_mat_dim_aobasis, almo_mat_dim_virt_disc/), & + size_keys=[almo_mat_dim_aobasis, almo_mat_dim_virt_disc], & symmetry_new=dbcsr_type_no_symmetry, & spin_key=ispin, & init_domains=.FALSE.) @@ -2543,7 +2543,7 @@ CONTAINS matrix_qs=matrix_s0, & almo_scf_env=almo_scf_env, & name_new="V_DISC", & - size_keys=(/almo_mat_dim_aobasis, almo_mat_dim_virt_disc/), & + size_keys=[almo_mat_dim_aobasis, almo_mat_dim_virt_disc], & symmetry_new=dbcsr_type_no_symmetry, & spin_key=ispin, & init_domains=.FALSE.) @@ -2551,7 +2551,7 @@ CONTAINS matrix_qs=matrix_s0, & almo_scf_env=almo_scf_env, & name_new="OV_DISC", & - size_keys=(/almo_mat_dim_occ, almo_mat_dim_virt_disc/), & + size_keys=[almo_mat_dim_occ, almo_mat_dim_virt_disc], & symmetry_new=dbcsr_type_no_symmetry, & spin_key=ispin, & init_domains=.FALSE.) @@ -2570,7 +2570,7 @@ CONTAINS matrix_qs=matrix_s0, & almo_scf_env=almo_scf_env, & name_new="E_OCC", & - size_keys=(/almo_mat_dim_occ, almo_mat_dim_occ/), & + size_keys=[almo_mat_dim_occ, almo_mat_dim_occ], & symmetry_new=dbcsr_type_no_symmetry, & spin_key=ispin, & init_domains=.FALSE.) @@ -2578,7 +2578,7 @@ CONTAINS matrix_qs=matrix_s0, & almo_scf_env=almo_scf_env, & name_new="E_VIRT", & - size_keys=(/almo_mat_dim_virt_full, almo_mat_dim_virt_full/), & + size_keys=[almo_mat_dim_virt_full, almo_mat_dim_virt_full], & symmetry_new=dbcsr_type_no_symmetry, & spin_key=ispin, & init_domains=.FALSE.) @@ -2609,7 +2609,7 @@ CONTAINS matrix_qs=matrix_s0, & almo_scf_env=almo_scf_env, & name_new="P_BLK", & - size_keys=(/almo_mat_dim_aobasis, almo_mat_dim_aobasis/), & + size_keys=[almo_mat_dim_aobasis, almo_mat_dim_aobasis], & symmetry_new=dbcsr_type_symmetric, & spin_key=ispin, & init_domains=.TRUE.) @@ -2617,7 +2617,7 @@ CONTAINS matrix_qs=matrix_s0, & almo_scf_env=almo_scf_env, & name_new="KS_BLK", & - size_keys=(/almo_mat_dim_aobasis, almo_mat_dim_aobasis/), & + size_keys=[almo_mat_dim_aobasis, almo_mat_dim_aobasis], & symmetry_new=dbcsr_type_symmetric, & spin_key=ispin, & init_domains=.TRUE.) diff --git a/src/almo_scf_qs.F b/src/almo_scf_qs.F index c213efcc40..4f641342db 100644 --- a/src/almo_scf_qs.F +++ b/src/almo_scf_qs.F @@ -928,7 +928,7 @@ CONTAINS matrix_qs=matrix_s(1)%matrix, & almo_scf_env=almo_scf_env, & name_new="T_QUENCHER", & - size_keys=(/almo_mat_dim_aobasis, almo_mat_dim_occ/), & + size_keys=[almo_mat_dim_aobasis, almo_mat_dim_occ], & symmetry_new=dbcsr_type_no_symmetry, & spin_key=ispin, & init_domains=.FALSE.) diff --git a/src/aobasis/ai_coulomb_test.F b/src/aobasis/ai_coulomb_test.F index 7cf8cf2ca2..cf33c5da97 100644 --- a/src/aobasis/ai_coulomb_test.F +++ b/src/aobasis/ai_coulomb_test.F @@ -108,10 +108,10 @@ CONTAINS zetc(1:npgfc) = 0.3_dp zetd(1:npgfd) = 0.2_dp - ra = (/0.0_dp, 0.0_dp, 0.0_dp/) - rb = (/1.0_dp, 0.0_dp, 0.0_dp/) - rc = (/0.0_dp, 0.3_dp, 0.3_dp/) - rd = (/0.7_dp, 0.2_dp, 0.1_dp/) + ra = [0.0_dp, 0.0_dp, 0.0_dp] + rb = [1.0_dp, 0.0_dp, 0.0_dp] + rc = [0.0_dp, 0.3_dp, 0.3_dp] + rd = [0.7_dp, 0.2_dp, 0.1_dp] rac2 = SUM((ra - rc)**2) rpgf = 1.e10_dp diff --git a/src/aobasis/ai_eri_debug.F b/src/aobasis/ai_eri_debug.F index 28a90e30d5..df1a06a0c1 100644 --- a/src/aobasis/ai_eri_debug.F +++ b/src/aobasis/ai_eri_debug.F @@ -107,8 +107,8 @@ CONTAINS INTEGER, OPTIONAL :: mi REAL(dp) :: IABCD - INTEGER, DIMENSION(3), PARAMETER :: i1 = (/1, 0, 0/), i2 = (/0, 1, 0/), & - i3 = (/0, 0, 1/) + INTEGER, DIMENSION(3), PARAMETER :: i1 = [1, 0, 0], i2 = [0, 1, 0], & + i3 = [0, 0, 1] INTEGER :: m diff --git a/src/aobasis/ai_overlap3_debug.F b/src/aobasis/ai_overlap3_debug.F index fa4c700c02..a057a6b258 100644 --- a/src/aobasis/ai_overlap3_debug.F +++ b/src/aobasis/ai_overlap3_debug.F @@ -84,8 +84,8 @@ CONTAINS INTEGER, DIMENSION(3) :: an, cn, bn REAL(dp) :: IACB - INTEGER, DIMENSION(3), PARAMETER :: i1 = (/1, 0, 0/), i2 = (/0, 1, 0/), & - i3 = (/0, 0, 1/) + INTEGER, DIMENSION(3), PARAMETER :: i1 = [1, 0, 0], i2 = [0, 1, 0], & + i3 = [0, 0, 1] IACB = 0._dp IF (ANY(an < 0)) RETURN diff --git a/src/aobasis/ai_overlap_debug.F b/src/aobasis/ai_overlap_debug.F index 8688d1b194..dd8de5ee12 100644 --- a/src/aobasis/ai_overlap_debug.F +++ b/src/aobasis/ai_overlap_debug.F @@ -73,8 +73,8 @@ CONTAINS INTEGER, DIMENSION(3) :: an, bn REAL(dp) :: IAB - INTEGER, DIMENSION(3), PARAMETER :: i1 = (/1, 0, 0/), i2 = (/0, 1, 0/), & - i3 = (/0, 0, 1/) + INTEGER, DIMENSION(3), PARAMETER :: i1 = [1, 0, 0], i2 = [0, 1, 0], & + i3 = [0, 0, 1] IAB = 0._dp IF (ANY(an < 0)) RETURN diff --git a/src/aobasis/ai_overlap_ppl.F b/src/aobasis/ai_overlap_ppl.F index 8803f321d3..8c9904c507 100644 --- a/src/aobasis/ai_overlap_ppl.F +++ b/src/aobasis/ai_overlap_ppl.F @@ -422,16 +422,16 @@ CONTAINS WRITE (iw, '(A,3i2,i5,F10.4,2G24.12)') "PPL int error ", ani, la_max_set, dac, oint, oref END IF IF (PRESENT(dva)) THEN - anp = ani + (/1, 0, 0/) - anm = ani - (/1, 0, 0/) + anp = ani + [1, 0, 0] + anm = ani - [1, 0, 0] doint(1) = 2._dp*rho*ppl_ri_test(rho, anp, rac, nexp_ppl, nct_ppl, alpha_ppl, cexp_ppl) & - ani(1)*ppl_ri_test(rho, anm, rac, nexp_ppl, nct_ppl, alpha_ppl, cexp_ppl) - anp = ani + (/0, 1, 0/) - anm = ani - (/0, 1, 0/) + anp = ani + [0, 1, 0] + anm = ani - [0, 1, 0] doint(2) = 2._dp*rho*ppl_ri_test(rho, anp, rac, nexp_ppl, nct_ppl, alpha_ppl, cexp_ppl) & - ani(2)*ppl_ri_test(rho, anm, rac, nexp_ppl, nct_ppl, alpha_ppl, cexp_ppl) - anp = ani + (/0, 0, 1/) - anm = ani - (/0, 0, 1/) + anp = ani + [0, 0, 1] + anm = ani - [0, 0, 1] doint(3) = 2._dp*rho*ppl_ri_test(rho, anp, rac, nexp_ppl, nct_ppl, alpha_ppl, cexp_ppl) & - ani(3)*ppl_ri_test(rho, anm, rac, nexp_ppl, nct_ppl, alpha_ppl, cexp_ppl) doref(1:3) = dva(na + i, 1:3) @@ -482,29 +482,29 @@ CONTAINS cn = cexp_ppl(ni, iexp) SELECT CASE (ni) CASE (1) - oint = oint + cn*os_overlap2(ani, (/0, 0, 0/)) + oint = oint + cn*os_overlap2(ani, [0, 0, 0]) CASE (2) - oint = oint + cn*os_overlap2(ani, (/2, 0, 0/)) - oint = oint + cn*os_overlap2(ani, (/0, 2, 0/)) - oint = oint + cn*os_overlap2(ani, (/0, 0, 2/)) + oint = oint + cn*os_overlap2(ani, [2, 0, 0]) + oint = oint + cn*os_overlap2(ani, [0, 2, 0]) + oint = oint + cn*os_overlap2(ani, [0, 0, 2]) CASE (3) - oint = oint + cn*os_overlap2(ani, (/4, 0, 0/)) - oint = oint + cn*os_overlap2(ani, (/0, 4, 0/)) - oint = oint + cn*os_overlap2(ani, (/0, 0, 4/)) - oint = oint + 2.0_dp*cn*os_overlap2(ani, (/2, 2, 0/)) - oint = oint + 2.0_dp*cn*os_overlap2(ani, (/0, 2, 2/)) - oint = oint + 2.0_dp*cn*os_overlap2(ani, (/2, 0, 2/)) + oint = oint + cn*os_overlap2(ani, [4, 0, 0]) + oint = oint + cn*os_overlap2(ani, [0, 4, 0]) + oint = oint + cn*os_overlap2(ani, [0, 0, 4]) + oint = oint + 2.0_dp*cn*os_overlap2(ani, [2, 2, 0]) + oint = oint + 2.0_dp*cn*os_overlap2(ani, [0, 2, 2]) + oint = oint + 2.0_dp*cn*os_overlap2(ani, [2, 0, 2]) CASE (4) - oint = oint + cn*os_overlap2(ani, (/6, 0, 0/)) - oint = oint + cn*os_overlap2(ani, (/0, 6, 0/)) - oint = oint + cn*os_overlap2(ani, (/0, 0, 6/)) - oint = oint + 3.0_dp*cn*os_overlap2(ani, (/4, 2, 0/)) - oint = oint + 3.0_dp*cn*os_overlap2(ani, (/4, 0, 2/)) - oint = oint + 3.0_dp*cn*os_overlap2(ani, (/2, 4, 0/)) - oint = oint + 3.0_dp*cn*os_overlap2(ani, (/0, 4, 2/)) - oint = oint + 3.0_dp*cn*os_overlap2(ani, (/2, 0, 4/)) - oint = oint + 3.0_dp*cn*os_overlap2(ani, (/0, 2, 4/)) - oint = oint + 6.0_dp*cn*os_overlap2(ani, (/2, 2, 2/)) + oint = oint + cn*os_overlap2(ani, [6, 0, 0]) + oint = oint + cn*os_overlap2(ani, [0, 6, 0]) + oint = oint + cn*os_overlap2(ani, [0, 0, 6]) + oint = oint + 3.0_dp*cn*os_overlap2(ani, [4, 2, 0]) + oint = oint + 3.0_dp*cn*os_overlap2(ani, [4, 0, 2]) + oint = oint + 3.0_dp*cn*os_overlap2(ani, [2, 4, 0]) + oint = oint + 3.0_dp*cn*os_overlap2(ani, [0, 4, 2]) + oint = oint + 3.0_dp*cn*os_overlap2(ani, [2, 0, 4]) + oint = oint + 3.0_dp*cn*os_overlap2(ani, [0, 2, 4]) + oint = oint + 6.0_dp*cn*os_overlap2(ani, [2, 2, 2]) CASE DEFAULT CPABORT("OVERLAP_PPL") END SELECT diff --git a/src/aobasis/ao_util.F b/src/aobasis/ao_util.F index 5ad18b7fc2..53d89c21bd 100644 --- a/src/aobasis/ao_util.F +++ b/src/aobasis/ao_util.F @@ -99,7 +99,7 @@ CONTAINS REAL(KIND=dp) :: radius INTEGER, PARAMETER :: itermax = 5000, prec_exp = sp - REAL(KIND=dp), PARAMETER :: contract(*) = (/0.38, 0.62/), & + REAL(KIND=dp), PARAMETER :: contract(*) = [0.38, 0.62], & mineps = 1.0E-12, next = 2.0, & step = 1.0 @@ -234,8 +234,8 @@ CONTAINS DO lyb = 0, lb_max - lxb DO lza = MAX(la_min - lxa - lya, 0), la_max - lxa - lya DO lzb = MAX(lb_min - lxb - lyb, 0), lb_max - lxb - lyb - la = (/lxa, lya, lza/) - lb = (/lxb, lyb, lzb/) + la = [lxa, lya, lza] + lb = [lxb, lyb, lzb] ico = coset(lxa, lya, lza) jco = coset(lxb, lyb, lzb) prefactor_local = MAX(ABS(pab(o1 + ico, o2 + jco)), prefactor_local) diff --git a/src/aobasis/aux_basis_set.F b/src/aobasis/aux_basis_set.F index 7a4618cdd6..4b8e50dcf0 100644 --- a/src/aobasis/aux_basis_set.F +++ b/src/aobasis/aux_basis_set.F @@ -193,9 +193,9 @@ CONTAINS aux_basis%ly(ncgf) = indco(2, ico) aux_basis%lz(ncgf) = indco(3, ico) aux_basis%cgf_symbol(ncgf) = & - cgf_symbol(aux_basis%n(ishell, iset), (/aux_basis%lx(ncgf), & - aux_basis%ly(ncgf), & - aux_basis%lz(ncgf)/)) + cgf_symbol(aux_basis%n(ishell, iset), [aux_basis%lx(ncgf), & + aux_basis%ly(ncgf), & + aux_basis%lz(ncgf)]) END DO DO m = -lshell, lshell nsgf = nsgf + 1 diff --git a/src/aobasis/basis_set_types.F b/src/aobasis/basis_set_types.F index 85818c4f70..02a67c6d88 100644 --- a/src/aobasis/basis_set_types.F +++ b/src/aobasis/basis_set_types.F @@ -396,7 +396,7 @@ CONTAINS pbasis%ly(ncgf) = indco(2, ico) pbasis%lz(ncgf) = indco(3, ico) pbasis%cgf_symbol(ncgf) = & - cgf_symbol(pbasis%n(ishell, iset), (/pbasis%lx(ncgf), pbasis%ly(ncgf), pbasis%lz(ncgf)/)) + cgf_symbol(pbasis%n(ishell, iset), [pbasis%lx(ncgf), pbasis%ly(ncgf), pbasis%lz(ncgf)]) END DO DO m = -lshell, lshell nsgf = nsgf + 1 @@ -944,7 +944,7 @@ CONTAINS zeta => gto_basis_set%zet(1:npgfa, iset) CALL coulomb2(lmax, npgfa, zeta, rpgfa, lmin, & lmax, npgfa, zeta, rpgfa, lmin, & - (/0.0_dp, 0.0_dp, 0.0_dp/), 0.0_dp, gaa, vv, ff(0:)) + [0.0_dp, 0.0_dp, 0.0_dp], 0.0_dp, gaa, vv, ff(0:)) DO ishell = 1, gto_basis_set%nshell(iset) DO icgf = gto_basis_set%first_cgf(ishell, iset), & gto_basis_set%last_cgf(ishell, iset) @@ -1431,9 +1431,9 @@ CONTAINS gto_basis_set%ly(ncgf) = indco(2, ico) gto_basis_set%lz(ncgf) = indco(3, ico) gto_basis_set%cgf_symbol(ncgf) = & - cgf_symbol(n(ishell, iset), (/gto_basis_set%lx(ncgf), & - gto_basis_set%ly(ncgf), & - gto_basis_set%lz(ncgf)/)) + cgf_symbol(n(ishell, iset), [gto_basis_set%lx(ncgf), & + gto_basis_set%ly(ncgf), & + gto_basis_set%lz(ncgf)]) END DO DO m = -lshell, lshell nsgf = nsgf + 1 @@ -1734,9 +1734,9 @@ CONTAINS gto_basis_set%ly(ncgf) = indco(2, ico) gto_basis_set%lz(ncgf) = indco(3, ico) gto_basis_set%cgf_symbol(ncgf) = & - cgf_symbol(n(ishell, iset), (/gto_basis_set%lx(ncgf), & - gto_basis_set%ly(ncgf), & - gto_basis_set%lz(ncgf)/)) + cgf_symbol(n(ishell, iset), [gto_basis_set%lx(ncgf), & + gto_basis_set%ly(ncgf), & + gto_basis_set%lz(ncgf)]) END DO DO m = -lshell, lshell nsgf = nsgf + 1 @@ -2556,9 +2556,9 @@ CONTAINS gto_basis_set%ly(ncgf) = indco(2, ico) gto_basis_set%lz(ncgf) = indco(3, ico) gto_basis_set%cgf_symbol(ncgf) = & - cgf_symbol(np, (/gto_basis_set%lx(ncgf), & - gto_basis_set%ly(ncgf), & - gto_basis_set%lz(ncgf)/)) + cgf_symbol(np, [gto_basis_set%lx(ncgf), & + gto_basis_set%ly(ncgf), & + gto_basis_set%lz(ncgf)]) END DO DO m = -lshell, lshell nsgf = nsgf + 1 @@ -2650,7 +2650,7 @@ CONTAINS REAL(dp) :: srules REAL(dp), DIMENSION(7), PARAMETER :: & - xns = (/1.0_dp, 2.0_dp, 3.0_dp, 3.7_dp, 4.0_dp, 4.2_dp, 4.4_dp/) + xns = [1.0_dp, 2.0_dp, 3.0_dp, 3.7_dp, 4.0_dp, 4.2_dp, 4.4_dp] INTEGER :: i, l1, l2, m, m1, m2, nn REAL(dp) :: s diff --git a/src/aobasis/orbital_pointers.F b/src/aobasis/orbital_pointers.F index 95b33f83ba..494f06aba1 100644 --- a/src/aobasis/orbital_pointers.F +++ b/src/aobasis/orbital_pointers.F @@ -145,7 +145,7 @@ CONTAINS DO lx = 0, l DO ly = 0, l - lx lz = l - lx - ly - indco(1:3, coset(lx, ly, lz)) = (/lx, ly, lz/) + indco(1:3, coset(lx, ly, lz)) = [lx, ly, lz] END DO END DO END DO @@ -180,7 +180,7 @@ CONTAINS DO l = 0, maxl DO m = -l, l iso = iso + 1 - indso(1:2, iso) = (/l, m/) + indso(1:2, iso) = [l, m] indso_inv(l, m) = iso END DO END DO diff --git a/src/aobasis/orbital_symbols.F b/src/aobasis/orbital_symbols.F index 23aa159657..4f83e6f05e 100644 --- a/src/aobasis/orbital_symbols.F +++ b/src/aobasis/orbital_symbols.F @@ -21,10 +21,10 @@ MODULE orbital_symbols CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'orbital_symbols' PRIVATE - CHARACTER(LEN=1), PARAMETER, DIMENSION(0:11) :: l_sym = (/"s", "p", "d", & - "f", "g", "h", & - "i", "j", "k", & - "l", "m", "n"/) + CHARACTER(LEN=1), PARAMETER, DIMENSION(0:11) :: l_sym = ["s", "p", "d", & + "f", "g", "h", & + "i", "j", "k", & + "l", "m", "n"] PUBLIC :: cgf_symbol, sgf_symbol PUBLIC :: l_sym @@ -45,7 +45,7 @@ CONTAINS INTEGER, DIMENSION(3), INTENT(IN) :: lxyz CHARACTER(LEN=12) :: symbol - CHARACTER(LEN=1), DIMENSION(3), PARAMETER :: xyz = (/"x", "y", "z"/) + CHARACTER(LEN=1), DIMENSION(3), PARAMETER :: xyz = ["x", "y", "z"] INTEGER :: i, ipos, l @@ -107,7 +107,7 @@ CONTAINS INTEGER, INTENT(IN) :: n, l, m CHARACTER(LEN=6) :: symbol - CHARACTER(LEN=1), DIMENSION(-1:1), PARAMETER :: yzx = (/"y", "z", "x"/) + CHARACTER(LEN=1), DIMENSION(-1:1), PARAMETER :: yzx = ["y", "z", "x"] INTEGER :: i diff --git a/src/aobasis/orbital_transformation_matrices.F b/src/aobasis/orbital_transformation_matrices.F index b404157fdf..2a50da3c86 100644 --- a/src/aobasis/orbital_transformation_matrices.F +++ b/src/aobasis/orbital_transformation_matrices.F @@ -615,7 +615,7 @@ CONTAINS lz = l - lx - ly jc = co(lx, ly, lz) IF ((jc >= from) .AND. (jc <= to)) THEN - symbol = cgf_symbol(1, (/lx, ly, lz/)) + symbol = cgf_symbol(1, [lx, ly, lz]) WRITE (UNIT=string(i:), FMT="(A18)") TRIM(symbol(3:12)) i = i + 18 END IF diff --git a/src/aobasis/soft_basis_set.F b/src/aobasis/soft_basis_set.F index 37431615ae..edac88a973 100644 --- a/src/aobasis/soft_basis_set.F +++ b/src/aobasis/soft_basis_set.F @@ -275,9 +275,9 @@ CONTAINS soft_basis%ly(ncgf) = indco(2, ico) soft_basis%lz(ncgf) = indco(3, ico) soft_basis%cgf_symbol(ncgf) = & - cgf_symbol(n(ishell, iset), (/soft_basis%lx(ncgf), & - soft_basis%ly(ncgf), & - soft_basis%lz(ncgf)/)) + cgf_symbol(n(ishell, iset), [soft_basis%lx(ncgf), & + soft_basis%ly(ncgf), & + soft_basis%lz(ncgf)]) END DO DO m = -lshell, lshell nsgf = nsgf + 1 diff --git a/src/atom_energy.F b/src/atom_energy.F index f0205a36a8..58f0bd20ca 100644 --- a/src/atom_energy.F +++ b/src/atom_energy.F @@ -604,10 +604,10 @@ CONTAINS m = atom%basis%nbas(l) DO i = 1, n DO j = 1, i - 1 - o = DOT_PRODUCT(rbasis(1:m, j, l), RESHAPE(MATMUL(ovlp(1:m, 1:m, l), rbasis(1:m, i:i, l)), (/m/))) + o = DOT_PRODUCT(rbasis(1:m, j, l), RESHAPE(MATMUL(ovlp(1:m, 1:m, l), rbasis(1:m, i:i, l)), [m])) rbasis(1:m, i, l) = rbasis(1:m, i, l) - o*rbasis(1:m, j, l) END DO - o = DOT_PRODUCT(rbasis(1:m, i, l), RESHAPE(MATMUL(ovlp(1:m, 1:m, l), rbasis(1:m, i:i, l)), (/m/))) + o = DOT_PRODUCT(rbasis(1:m, i, l), RESHAPE(MATMUL(ovlp(1:m, 1:m, l), rbasis(1:m, i:i, l)), [m])) rbasis(1:m, i, l) = rbasis(1:m, i, l)/SQRT(o) END DO diff --git a/src/atom_grb.F b/src/atom_grb.F index 179f359b07..3ba8af07ea 100644 --- a/src/atom_grb.F +++ b/src/atom_grb.F @@ -301,10 +301,10 @@ CONTAINS m = atom%basis%nbas(l) DO i = 1, n DO j = 1, i - 1 - o = DOT_PRODUCT(rbasis(1:m, j, l), RESHAPE(MATMUL(ovlp(1:m, 1:m, l), rbasis(1:m, i:i, l)), (/m/))) + o = DOT_PRODUCT(rbasis(1:m, j, l), RESHAPE(MATMUL(ovlp(1:m, 1:m, l), rbasis(1:m, i:i, l)), [m])) rbasis(1:m, i, l) = rbasis(1:m, i, l) - o*rbasis(1:m, j, l) END DO - o = DOT_PRODUCT(rbasis(1:m, i, l), RESHAPE(MATMUL(ovlp(1:m, 1:m, l), rbasis(1:m, i:i, l)), (/m/))) + o = DOT_PRODUCT(rbasis(1:m, i, l), RESHAPE(MATMUL(ovlp(1:m, 1:m, l), rbasis(1:m, i:i, l)), [m])) rbasis(1:m, i, l) = rbasis(1:m, i, l)/SQRT(o) END DO @@ -791,8 +791,7 @@ CONTAINS INTEGER, DIMENSION(0:), INTENT(in) :: np, nb INTEGER :: i, l, lmax - CHARACTER(len=1), DIMENSION(0:7), PARAMETER :: & - lq = (/"s", "p", "d", "f", "g", "h", "i", "k"/) + CHARACTER(len=1), DIMENSION(0:7), PARAMETER :: lq = ["s", "p", "d", "f", "g", "h", "i", "k"] label = "" lmax = MIN(UBOUND(np, 1), UBOUND(nb, 1), 7) diff --git a/src/atom_output.F b/src/atom_output.F index 4c5b38b016..4c29b6ac79 100644 --- a/src/atom_output.F +++ b/src/atom_output.F @@ -89,7 +89,7 @@ CONTAINS INTEGER, INTENT(IN) :: iw CHARACTER(LEN=1), DIMENSION(0:7), PARAMETER :: & - label = (/"S", "P", "D", "F", "G", "H", "I", "K"/) + label = ["S", "P", "D", "F", "G", "H", "I", "K"] INTEGER :: j, l, mc, mlc, mlo, mm(0:lmat), mo diff --git a/src/atom_set_basis.F b/src/atom_set_basis.F index e1ee797a8b..949f10b725 100644 --- a/src/atom_set_basis.F +++ b/src/atom_set_basis.F @@ -30,7 +30,7 @@ MODULE atom_set_basis CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'atom_set_basis' INTEGER, PARAMETER :: nua = 40, nup = 20 - REAL(KIND=dp), DIMENSION(nua), PARAMETER :: ugbs = (/0.007299_dp, 0.013705_dp, 0.025733_dp, & + REAL(KIND=dp), DIMENSION(nua), PARAMETER :: ugbs = [0.007299_dp, 0.013705_dp, 0.025733_dp, & 0.048316_dp, 0.090718_dp, 0.170333_dp, 0.319819_dp, 0.600496_dp, 1.127497_dp, 2.117000_dp, & 3.974902_dp, 7.463317_dp, 14.013204_dp, 26.311339_dp, 49.402449_dp, 92.758561_dp, & 174.164456_dp, 327.013024_dp, 614.003114_dp, 1152.858743_dp, 2164.619772_dp, & @@ -38,7 +38,7 @@ MODULE atom_set_basis 94845.070265_dp, 178082.107320_dp, 334368.848683_dp, 627814.487663_dp, 1178791.123851_dp, & 2213310.684886_dp, 4155735.557141_dp, 7802853.046713_dp, 14650719.428954_dp, & 27508345.793637_dp, 51649961.080194_dp, 96978513.342764_dp, 182087882.613702_dp, & - 341890134.751331_dp/) + 341890134.751331_dp] PUBLIC :: set_kind_basis_atomic diff --git a/src/atom_types.F b/src/atom_types.F index d5eaa55b28..5fb9b9a10f 100644 --- a/src/atom_types.F +++ b/src/atom_types.F @@ -382,7 +382,7 @@ CONTAINS CHARACTER(LEN=*), PARAMETER :: routineN = 'init_atom_basis' INTEGER, PARAMETER :: nua = 40, nup = 16 - REAL(KIND=dp), DIMENSION(nua), PARAMETER :: ugbs = (/0.007299_dp, 0.013705_dp, 0.025733_dp, & + REAL(KIND=dp), DIMENSION(nua), PARAMETER :: ugbs = [0.007299_dp, 0.013705_dp, 0.025733_dp, & 0.048316_dp, 0.090718_dp, 0.170333_dp, 0.319819_dp, 0.600496_dp, 1.127497_dp, 2.117000_dp,& 3.974902_dp, 7.463317_dp, 14.013204_dp, 26.311339_dp, 49.402449_dp, 92.758561_dp, & 174.164456_dp, 327.013024_dp, 614.003114_dp, 1152.858743_dp, 2164.619772_dp, & @@ -390,7 +390,7 @@ CONTAINS 94845.070265_dp, 178082.107320_dp, 334368.848683_dp, 627814.487663_dp, 1178791.123851_dp, & 2213310.684886_dp, 4155735.557141_dp, 7802853.046713_dp, 14650719.428954_dp, & 27508345.793637_dp, 51649961.080194_dp, 96978513.342764_dp, 182087882.613702_dp, & - 341890134.751331_dp/) + 341890134.751331_dp] CHARACTER(LEN=default_string_length) :: basis_fn, basis_name INTEGER :: basistype, handle, i, j, k, l, ll, m, & @@ -716,7 +716,7 @@ CONTAINS CHARACTER(LEN=*), PARAMETER :: routineN = 'init_atom_basis_default_pp' INTEGER, PARAMETER :: nua = 40, nup = 20 - REAL(KIND=dp), DIMENSION(nua), PARAMETER :: ugbs = (/0.007299_dp, 0.013705_dp, 0.025733_dp, & + REAL(KIND=dp), DIMENSION(nua), PARAMETER :: ugbs = [0.007299_dp, 0.013705_dp, 0.025733_dp, & 0.048316_dp, 0.090718_dp, 0.170333_dp, 0.319819_dp, 0.600496_dp, 1.127497_dp, 2.117000_dp,& 3.974902_dp, 7.463317_dp, 14.013204_dp, 26.311339_dp, 49.402449_dp, 92.758561_dp, & 174.164456_dp, 327.013024_dp, 614.003114_dp, 1152.858743_dp, 2164.619772_dp, & @@ -724,7 +724,7 @@ CONTAINS 94845.070265_dp, 178082.107320_dp, 334368.848683_dp, 627814.487663_dp, 1178791.123851_dp, & 2213310.684886_dp, 4155735.557141_dp, 7802853.046713_dp, 14650719.428954_dp, & 27508345.793637_dp, 51649961.080194_dp, 96978513.342764_dp, 182087882.613702_dp, & - 341890134.751331_dp/) + 341890134.751331_dp] INTEGER :: handle, i, k, l, m, ngp, nr, nu, quadtype REAL(KIND=dp) :: al, ear, rk diff --git a/src/auto_basis.F b/src/auto_basis.F index d0125334da..a8ca146989 100644 --- a/src/auto_basis.F +++ b/src/auto_basis.F @@ -78,10 +78,10 @@ CONTAINS ! CALL cite_reference(Stoychev2016) ! - bv(0:18) = (/1.8_dp, 2.0_dp, 2.2_dp, 2.2_dp, 2.3_dp, 3.0_dp, 3.0_dp, 3.0_dp, 3.0_dp, 3.0_dp, 3.0_dp, & - 3.0_dp, 3.0_dp, 3.0_dp, 3.0_dp, 3.0_dp, 3.0_dp, 3.0_dp, 3.0_dp/) - fv(0:18) = (/20.0_dp, 4.0_dp, 4.0_dp, 3.5_dp, 2.5_dp, 2.0_dp, 2.0_dp, 2.0_dp, 2.0_dp, 2.0_dp, 2.0_dp, & - 2.0_dp, 2.0_dp, 2.0_dp, 2.0_dp, 2.0_dp, 2.0_dp, 2.0_dp, 2.0_dp/) + bv(0:18) = [1.8_dp, 2.0_dp, 2.2_dp, 2.2_dp, 2.3_dp, 3.0_dp, 3.0_dp, 3.0_dp, 3.0_dp, 3.0_dp, 3.0_dp, & + 3.0_dp, 3.0_dp, 3.0_dp, 3.0_dp, 3.0_dp, 3.0_dp, 3.0_dp, 3.0_dp] + fv(0:18) = [20.0_dp, 4.0_dp, 4.0_dp, 3.5_dp, 2.5_dp, 2.0_dp, 2.0_dp, 2.0_dp, 2.0_dp, 2.0_dp, 2.0_dp, & + 2.0_dp, 2.0_dp, 2.0_dp, 2.0_dp, 2.0_dp, 2.0_dp, 2.0_dp, 2.0_dp] ! CPASSERT(.NOT. ASSOCIATED(ri_aux_basis_set)) NULLIFY (orb_basis_set) @@ -286,8 +286,8 @@ CONTAINS IF (z > 18) linc = 2 pend = 0.0_dp IF (kernel_basis) THEN - bv(1:4) = (/3.20_dp, 2.80_dp, 2.40_dp, 2.00_dp/) - bx(1:4) = (/4.00_dp, 3.50_dp, 3.00_dp, 2.50_dp/) + bv(1:4) = [3.20_dp, 2.80_dp, 2.40_dp, 2.00_dp] + bx(1:4) = [4.00_dp, 3.50_dp, 3.00_dp, 2.50_dp] ! SELECT CASE (basis_cntrl) CASE (0) @@ -303,8 +303,8 @@ CONTAINS CPABORT("Invalid value of control variable") END SELECT ELSE - bv(1:4) = (/2.00_dp, 1.90_dp, 1.80_dp, 1.80_dp/) - bx(1:4) = (/2.60_dp, 2.40_dp, 2.20_dp, 2.20_dp/) + bv(1:4) = [2.00_dp, 1.90_dp, 1.80_dp, 1.80_dp] + bx(1:4) = [2.60_dp, 2.40_dp, 2.20_dp, 2.20_dp] ! SELECT CASE (basis_cntrl) CASE (0) diff --git a/src/base/kinds.F b/src/base/kinds.F index 74ff203f36..5319aa3f59 100644 --- a/src/base/kinds.F +++ b/src/base/kinds.F @@ -57,7 +57,7 @@ MODULE kinds INTEGER, PARAMETER :: default_string_length = 80 INTEGER, PARAMETER :: default_path_length = 1024 INTEGER, PARAMETER :: max_line_length = 2*default_path_length - CHARACTER(LEN=1), PARAMETER, PUBLIC :: default_blank_character(2) = (/" ", CHAR(9)/) + CHARACTER(LEN=1), PARAMETER, PUBLIC :: default_blank_character(2) = [" ", CHAR(9)] CONTAINS diff --git a/src/beta_gamma_psi.F b/src/beta_gamma_psi.F index 3f7e99a0ce..13f5038356 100644 --- a/src/beta_gamma_psi.F +++ b/src/beta_gamma_psi.F @@ -223,14 +223,14 @@ CONTAINS REAL(dp), INTENT(IN) :: a REAL(dp) :: fn_val - REAL(dp), PARAMETER :: p(7) = (/.577215664901533e+00_dp, -.409078193005776e+00_dp, & + REAL(dp), PARAMETER :: p(7) = [.577215664901533e+00_dp, -.409078193005776e+00_dp, & -.230975380857675e+00_dp, .597275330452234e-01_dp, .766968181649490e-02_dp, & - -.514889771323592e-02_dp, .589597428611429e-03_dp/), q(5) = (/.100000000000000e+01_dp, & + -.514889771323592e-02_dp, .589597428611429e-03_dp], q(5) = [.100000000000000e+01_dp, & .427569613095214e+00_dp, .158451672430138e+00_dp, .261132021441447e-01_dp, & - .423244297896961e-02_dp/), r(9) = (/-.422784335098468e+00_dp, -.771330383816272e+00_dp, & + .423244297896961e-02_dp], r(9) = [-.422784335098468e+00_dp, -.771330383816272e+00_dp, & -.244757765222226e+00_dp, .118378989872749e+00_dp, .930357293360349e-03_dp, & -.118290993445146e-01_dp, .223047661158249e-02_dp, .266505979058923e-03_dp, & - -.132674909766242e-03_dp/) + -.132674909766242e-03_dp] REAL(dp), PARAMETER :: s1 = .273076135303957e+00_dp, s2 = .559398236957378e-01_dp REAL(dp) :: bot, d, t, top, w @@ -736,15 +736,15 @@ CONTAINS REAL(dp), INTENT(IN) :: xx REAL(dp) :: fn_val - REAL(dp), PARAMETER :: dx0 = 1.461632144968362341262659542325721325e0_dp, p1(7) = (/ & + REAL(dp), PARAMETER :: dx0 = 1.461632144968362341262659542325721325e0_dp, p1(7) = [ & .895385022981970e-02_dp, .477762828042627e+01_dp, .142441585084029e+03_dp, & .118645200713425e+04_dp, .363351846806499e+04_dp, .413810161269013e+04_dp, & - .130560269827897e+04_dp/), p2(4) = (/-.212940445131011e+01_dp, -.701677227766759e+01_dp, & - -.448616543918019e+01_dp, -.648157123766197e+00_dp/), piov4 = .785398163397448e0_dp, q1(6)& - = (/.448452573429826e+02_dp, .520752771467162e+03_dp, .221000799247830e+04_dp, & - .364127349079381e+04_dp, .190831076596300e+04_dp, .691091682714533e-05_dp/) - REAL(dp), PARAMETER :: q2(4) = (/.322703493791143e+02_dp, .892920700481861e+02_dp, & - .546117738103215e+02_dp, .777788548522962e+01_dp/) + .130560269827897e+04_dp], p2(4) = [-.212940445131011e+01_dp, -.701677227766759e+01_dp, & + -.448616543918019e+01_dp, -.648157123766197e+00_dp], piov4 = .785398163397448e0_dp, q1(6) & + = [.448452573429826e+02_dp, .520752771467162e+03_dp, .221000799247830e+04_dp, & + .364127349079381e+04_dp, .190831076596300e+04_dp, .691091682714533e-05_dp] + REAL(dp), PARAMETER :: q2(4) = [.322703493791143e+02_dp, .892920700481861e+02_dp, & + .546117738103215e+02_dp, .777788548522962e+01_dp] INTEGER :: i, m, n, nq REAL(dp) :: aug, den, sgn, upper, w, x, xmax1, xmx0, & diff --git a/src/bse_full_diag.F b/src/bse_full_diag.F index 455e63f7b6..007d528126 100644 --- a/src/bse_full_diag.F +++ b/src/bse_full_diag.F @@ -194,7 +194,7 @@ CONTAINS ! If infinite screening is applied, fm_W is simply 0 - Otherwise it needs to be computed from 3c integrals IF (mp2_env%bse%screening_method /= bse_screening_rpa) THEN - reordering = (/1, 3, 2, 4/) + reordering = [1, 3, 2, 4] CALL fm_general_add_bse(fm_A, fm_W, -1.0_dp, homo, virtual, & virtual, virtual, unit_nr, reordering, mp2_env) END IF @@ -320,7 +320,7 @@ CONTAINS ! Writing -1.0_dp * W_ib,ja to A_ia,jb, i.e. beta = -1.0_dp, ! W_ib,ja: nrow_secidx_in = virtual, ncol_secidx_in = virtual ! A_ia,jb: nrow_secidx_out = virtual, ncol_secidx_out = virtual - reordering = (/1, 4, 3, 2/) + reordering = [1, 4, 3, 2] CALL fm_general_add_bse(fm_B, fm_W, -1.0_dp, virtual, virtual, & virtual, virtual, unit_nr, reordering, mp2_env) END IF diff --git a/src/bse_iterative.F b/src/bse_iterative.F index 09c76ada2c..d08702a951 100644 --- a/src/bse_iterative.F +++ b/src/bse_iterative.F @@ -197,8 +197,8 @@ CONTAINS END IF !MG to check: Reshaping correct? - AZ_reshaped(:, :) = RESHAPE(AZ, (/homo*virtual, num_Z_vectors/)) - Z_vectors_reshaped(:, :) = RESHAPE(Z_vectors, (/homo*virtual, num_Z_vectors/)) + AZ_reshaped(:, :) = RESHAPE(AZ, [homo*virtual, num_Z_vectors]) + Z_vectors_reshaped(:, :) = RESHAPE(Z_vectors, [homo*virtual, num_Z_vectors]) ! Diagonalize M and extract smallest eigenvalues/corresponding eigenvector CALL compute_diagonalize_ZAZ(AZ_reshaped, Z_vectors_reshaped, num_Z_vectors, Subspace_new_eigenval, & @@ -754,7 +754,7 @@ CONTAINS CALL timeset(routineN, handle) ALLOCATE (W_vectors_reshaped(homo*virtual, num_Z_vectors)) - W_vectors_reshaped(:, :) = RESHAPE(W_vectors, (/homo*virtual, num_Z_vectors/)) + W_vectors_reshaped(:, :) = RESHAPE(W_vectors, [homo*virtual, num_Z_vectors]) ALLOCATE (Tau_W(MIN(homo*virtual, num_Z_vectors))) Tau_W = 0.0_dp @@ -786,7 +786,7 @@ CONTAINS CPABORT("QR Decomp Step 2 doesnt work") END IF - W_vectors(:, :, :) = RESHAPE(W_vectors_reshaped, (/homo, virtual, num_Z_vectors/)) + W_vectors(:, :, :) = RESHAPE(W_vectors_reshaped, [homo, virtual, num_Z_vectors]) DEALLOCATE (WORK_W, WORK_W_dor, Tau_W, W_vectors_reshaped) @@ -841,7 +841,7 @@ CONTAINS END DO END DO - Subspace_add_dir(:, :, :) = RESHAPE(Subspace_add_dir_reshaped, (/homo, virtual, num_new_t/)) + Subspace_add_dir(:, :, :) = RESHAPE(Subspace_add_dir_reshaped, [homo, virtual, num_new_t]) DEALLOCATE (Subspace_add_dir_reshaped) CALL timestop(handle) @@ -897,7 +897,7 @@ CONTAINS - Subspace_res_A(:, mu_subspace) END DO - Subspace_ritzvec(:, :, :) = RESHAPE(Subspace_res_ev, (/homo, virtual, num_new_t/)) + Subspace_ritzvec(:, :, :) = RESHAPE(Subspace_res_ev, [homo, virtual, num_new_t]) DEALLOCATE (Subspace_res_ev, Subspace_res_A) CALL timestop(handle) diff --git a/src/bse_print.F b/src/bse_print.F index 836aa4b671..1f473765e0 100644 --- a/src/bse_print.F +++ b/src/bse_print.F @@ -673,7 +673,7 @@ CONTAINS 'n', 'r = x/y/z', 'd_eh^r [â„«]', 'σ_e^r [â„«]', 'σ_h^r [â„«]', 'd_exc^r [â„«]' DO i_exc = 1, num_print_exc_descr DO i_dir = 1, 3 - array_direction_str = (/"x", "y", "z"/) + array_direction_str = ["x", "y", "z"] WRITE (unit_nr, '(T2,A4,T9,I4,10X,A1,1X,4(4X,F10.4))') & prefix_output, i_exc, array_direction_str(i_dir), & exc_descr(i_exc)%d_eh_dir(i_dir)*angstrom, & diff --git a/src/bse_properties.F b/src/bse_properties.F index a063415a0f..d39b64510c 100644 --- a/src/bse_properties.F +++ b/src/bse_properties.F @@ -154,7 +154,7 @@ CONTAINS CALL fm_general_add_bse(fm_dipole_MO_trunc_reordered(idir), fm_dipole_ai_trunc(idir), 1.0_dp, & 1, 1, & 1, virtual_red, & - unit_nr, (/2, 4, 3, 1/), mp2_env) + unit_nr, [2, 4, 3, 1], mp2_env) CALL cp_fm_release(fm_dipole_per_dir(idir)) END DO @@ -794,7 +794,7 @@ CONTAINS ! translates 1,2,3 to diagonal entries of quadrupoles xx, yy, zz ! Ordering in quadrupole moments is x, y, z, xx, xy, xz, yy, yz, zz - mask_quadrupole = (/4, 7, 9/) + mask_quadrupole = [4, 7, 9] CALL cp_fm_struct_create(fm_struct_ia, & context=fm_X_ia%matrix_struct%context, nrow_global=homo, ncol_global=virtual) diff --git a/src/bse_util.F b/src/bse_util.F index 2a1148eec4..b99caef3ae 100644 --- a/src/bse_util.F +++ b/src/bse_util.F @@ -1370,11 +1370,11 @@ CONTAINS ! (ia,11) to (a1,i1) for transposition ! (ia,11) to (i1,a1) for default IF (do_transpose) THEN - reordering = (/2, 3, 1, 4/) + reordering = [2, 3, 1, 4] my_n_row = virtual my_m_col = homo ELSE - reordering = (/1, 3, 2, 4/) + reordering = [1, 3, 2, 4] my_n_row = homo my_m_col = virtual END IF diff --git a/src/cell_methods.F b/src/cell_methods.F index c5bb837c7d..8fe77d4f6a 100644 --- a/src/cell_methods.F +++ b/src/cell_methods.F @@ -350,21 +350,21 @@ CONTAINS CALL section_vals_val_get(cell_section, "PERIODIC", i_val=my_per) SELECT CASE (my_per) CASE (use_perd_x) - cell%perd = (/1, 0, 0/) + cell%perd = [1, 0, 0] CASE (use_perd_y) - cell%perd = (/0, 1, 0/) + cell%perd = [0, 1, 0] CASE (use_perd_z) - cell%perd = (/0, 0, 1/) + cell%perd = [0, 0, 1] CASE (use_perd_xy) - cell%perd = (/1, 1, 0/) + cell%perd = [1, 1, 0] CASE (use_perd_xz) - cell%perd = (/1, 0, 1/) + cell%perd = [1, 0, 1] CASE (use_perd_yz) - cell%perd = (/0, 1, 1/) + cell%perd = [0, 1, 1] CASE (use_perd_xyz) - cell%perd = (/1, 1, 1/) + cell%perd = [1, 1, 1] CASE (use_perd_none) - cell%perd = (/0, 0, 0/) + cell%perd = [0, 0, 0] CASE DEFAULT CPABORT("") END SELECT @@ -459,9 +459,9 @@ CONTAINS cos_alpha = COS(cell_angle(1)); IF (ABS(cos_alpha) < eps) cos_alpha = 0.0_dp IF (ABS(ABS(cos_alpha) - 1.0_dp) < eps) cos_alpha = SIGN(1.0_dp, cos_alpha) - cell%hmat(:, 1) = (/1.0_dp, 0.0_dp, 0.0_dp/) - cell%hmat(:, 2) = (/cos_gamma, sin_gamma, 0.0_dp/) - cell%hmat(:, 3) = (/cos_beta, (cos_alpha - cos_gamma*cos_beta)/sin_gamma, 0.0_dp/) + cell%hmat(:, 1) = [1.0_dp, 0.0_dp, 0.0_dp] + cell%hmat(:, 2) = [cos_gamma, sin_gamma, 0.0_dp] + cell%hmat(:, 3) = [cos_beta, (cos_alpha - cos_gamma*cos_beta)/sin_gamma, 0.0_dp] cell%hmat(3, 3) = SQRT(1.0_dp - cell%hmat(1, 3)**2 - cell%hmat(2, 3)**2) cell%hmat(:, 1) = cell%hmat(:, 1)*cell_length(1) diff --git a/src/colvar_utils.F b/src/colvar_utils.F index 2b640df400..39a9ab42a0 100644 --- a/src/colvar_utils.F +++ b/src/colvar_utils.F @@ -476,7 +476,7 @@ CONTAINS ! Update colvar IF (PRESENT(coords)) THEN CALL colvar_eval_mol_f(lcolv(iconst)%colvar, cell, particles=particle_set, & - pos=RESHAPE(coords, (/3, SIZE(particle_set)/)), fixd_list=fixd_list) + pos=RESHAPE(coords, [3, SIZE(particle_set)]), fixd_list=fixd_list) ELSE CALL colvar_eval_mol_f(lcolv(iconst)%colvar, cell, particles=particle_set, & fixd_list=fixd_list) diff --git a/src/common/array_sort.fypp b/src/common/array_sort.fypp index 365ea1f0a8..7ee4aff074 100644 --- a/src/common/array_sort.fypp +++ b/src/common/array_sort.fypp @@ -30,7 +30,7 @@ ! scratch space used during the merge step ALLOCATE (tmp_arr((n + 1)/2), tmp_idx((n + 1)/2)) - indices = (/(i, i=1, n)/) + indices = [(i, i=1, n)] CALL ${prefix}$_sort_low(arr(1:n), indices, tmp_arr, tmp_idx) diff --git a/src/common/cp_files.F b/src/common/cp_files.F index f01746636e..f8c20c3b99 100644 --- a/src/common/cp_files.F +++ b/src/common/cp_files.F @@ -569,7 +569,7 @@ CONTAINS END INTERFACE path_c = get_data_dir_c() - CALL C_F_POINTER(path_c, path_f, shape=(/default_path_length/)) + CALL C_F_POINTER(path_c, path_f, shape=[default_path_length]) res = "" DO i = 1, default_path_length diff --git a/src/common/cp_iter_types.F b/src/common/cp_iter_types.F index 70dfc5cdbd..6fb281556b 100644 --- a/src/common/cp_iter_types.F +++ b/src/common/cp_iter_types.F @@ -27,7 +27,7 @@ MODULE cp_iter_types LOGICAL, PRIVATE, PARAMETER :: debug_this_module = .FALSE. ! When adding a new iteration level PLEASE update the following list with the proper name! - CHARACTER(LEN=default_path_length), PARAMETER, PUBLIC, DIMENSION(18) :: each_possible_labels = (/ & + CHARACTER(LEN=default_path_length), PARAMETER, PUBLIC, DIMENSION(18) :: each_possible_labels = [ & "__ROOT__ ", & "JUST_ENERGY ", & "POWELL_OPT ", & @@ -45,9 +45,9 @@ MODULE cp_iter_types "REPLICA_EVAL ", & "BSSE ", & "SHELL_OPT ", & - "TDDFT_SCF "/) + "TDDFT_SCF "] - CHARACTER(LEN=default_path_length), PARAMETER, PUBLIC, DIMENSION(18) :: each_desc_labels = (/ & + CHARACTER(LEN=default_path_length), PARAMETER, PUBLIC, DIMENSION(18) :: each_desc_labels = [ & "Iteration level for __ROOT__ (fictitious iteration level) ", & "Iteration level for an ENERGY/ENERGY_FORCE calculation. ", & "Iteration level for POWELL based optimization steps. ", & @@ -65,7 +65,7 @@ MODULE cp_iter_types "Iteration level for the evaluation of the Replica Environment ", & "Iteration level for the Basis Set Superposition Error (BSSE) calculation ", & "Iteration level for the Shell-Core distances optimization steps ", & - "Iteration level for the Time-Dependent Density Functional Theory SCF steps. "/) + "Iteration level for the Time-Dependent Density Functional Theory SCF steps. "] ! ************************************************************************************************** !> \brief contains the information about the current state of the program diff --git a/src/common/cp_result_methods.F b/src/common/cp_result_methods.F index e81f2bcc28..9943b78d4b 100644 --- a/src/common/cp_result_methods.F +++ b/src/common/cp_result_methods.F @@ -110,7 +110,7 @@ CONTAINS results%result_label(isize + 1) = description CALL cp_result_value_init(results%result_value(isize + 1)%value, result_type_real, jsize) - results%result_value(isize + 1)%value%real_type = RESHAPE(values, (/jsize/)) + results%result_value(isize + 1)%value%real_type = RESHAPE(values, [jsize]) END SUBROUTINE put_result_r2 @@ -277,12 +277,12 @@ CONTAINS k = k + 1 IF (PRESENT(nval)) THEN IF (k == nval) THEN - values = RESHAPE(results%result_value(i)%value%real_type, (/SIZE(values, 1), SIZE(values, 2)/)) + values = RESHAPE(results%result_value(i)%value%real_type, [SIZE(values, 1), SIZE(values, 2)]) EXIT END IF ELSE values((k - 1)*size_res + 1:k*size_res, :) = RESHAPE(results%result_value(i)%value%real_type, & - (/SIZE(values, 1), SIZE(values, 2)/)) + [SIZE(values, 1), SIZE(values, 2)]) END IF END IF END DO diff --git a/src/common/cp_units.F b/src/common/cp_units.F index bce968957b..c46891a886 100644 --- a/src/common/cp_units.F +++ b/src/common/cp_units.F @@ -1241,44 +1241,44 @@ CONTAINS SELECT CASE (name) CASE ('ATOM', 'ATOMIC', 'INTERNAL', 'CP2K') IF (i == cp_ukind_angle) THEN - CALL cp_unit_create2(unit_set%units(i)%unit, kind_id=(/i/), & - unit_id=(/cp_units_rad/), power=(/1/)) + CALL cp_unit_create2(unit_set%units(i)%unit, kind_id=[i], & + unit_id=[cp_units_rad], power=[1]) ELSE - CALL cp_unit_create2(unit_set%units(i)%unit, kind_id=(/i/), & - unit_id=(/cp_units_au/), power=(/1/)) + CALL cp_unit_create2(unit_set%units(i)%unit, kind_id=[i], & + unit_id=[cp_units_au], power=[1]) END IF CASE ('OUTPUT') SELECT CASE (i) CASE (cp_ukind_undef) - CALL cp_unit_create2(unit_set%units(i)%unit, kind_id=(/i/), unit_id=(/cp_units_none/), & - power=(/1/)) + CALL cp_unit_create2(unit_set%units(i)%unit, kind_id=[i], unit_id=[cp_units_none], & + power=[1]) CASE (cp_ukind_energy) - CALL cp_unit_create2(unit_set%units(i)%unit, kind_id=(/i/), unit_id=(/cp_units_hartree/), & - power=(/1/)) + CALL cp_unit_create2(unit_set%units(i)%unit, kind_id=[i], unit_id=[cp_units_hartree], & + power=[1]) CASE (cp_ukind_length) - CALL cp_unit_create2(unit_set%units(i)%unit, kind_id=(/i/), unit_id=(/cp_units_angstrom/), & - power=(/1/)) + CALL cp_unit_create2(unit_set%units(i)%unit, kind_id=[i], unit_id=[cp_units_angstrom], & + power=[1]) CASE (cp_ukind_temperature) - CALL cp_unit_create2(unit_set%units(i)%unit, kind_id=(/i/), unit_id=(/cp_units_k/), & - power=(/1/)) + CALL cp_unit_create2(unit_set%units(i)%unit, kind_id=[i], unit_id=[cp_units_k], & + power=[1]) CASE (cp_ukind_angle) - CALL cp_unit_create2(unit_set%units(i)%unit, kind_id=(/i/), unit_id=(/cp_units_deg/), & - power=(/1/)) + CALL cp_unit_create2(unit_set%units(i)%unit, kind_id=[i], unit_id=[cp_units_deg], & + power=[1]) CASE (cp_ukind_pressure) - CALL cp_unit_create2(unit_set%units(i)%unit, kind_id=(/i/), unit_id=(/cp_units_bar/), & - power=(/1/)) + CALL cp_unit_create2(unit_set%units(i)%unit, kind_id=[i], unit_id=[cp_units_bar], & + power=[1]) CASE (cp_ukind_time) - CALL cp_unit_create2(unit_set%units(i)%unit, kind_id=(/i/), unit_id=(/cp_units_fs/), & - power=(/1/)) + CALL cp_unit_create2(unit_set%units(i)%unit, kind_id=[i], unit_id=[cp_units_fs], & + power=[1]) CASE (cp_ukind_mass) - CALL cp_unit_create2(unit_set%units(i)%unit, kind_id=(/i/), unit_id=(/cp_units_amu/), & - power=(/1/)) + CALL cp_unit_create2(unit_set%units(i)%unit, kind_id=[i], unit_id=[cp_units_amu], & + power=[1]) CASE (cp_ukind_potential) - CALL cp_unit_create2(unit_set%units(i)%unit, kind_id=(/i/), unit_id=(/cp_units_volt/), & - power=(/1/)) + CALL cp_unit_create2(unit_set%units(i)%unit, kind_id=[i], unit_id=[cp_units_volt], & + power=[1]) CASE (cp_ukind_force) - CALL cp_unit_create2(unit_set%units(i)%unit, kind_id=(/i/), unit_id=(/cp_units_newton/), & - power=(/1/)) + CALL cp_unit_create2(unit_set%units(i)%unit, kind_id=[i], unit_id=[cp_units_newton], & + power=[1]) CASE default CPABORT("unhandled unit type "//TRIM(cp_to_string(i))) EXIT diff --git a/src/common/fparser.F b/src/common/fparser.F index 4168747e54..1f540ae9cf 100644 --- a/src/common/fparser.F +++ b/src/common/fparser.F @@ -58,27 +58,27 @@ MODULE fparser cErf = 22, & cErfc = 23, & VarBegin = 24 - CHARACTER(LEN=1), DIMENSION(cAdd:cPow), PARAMETER :: Ops = (/'+', & - '-', & - '*', & - '/', & - '^'/) - CHARACTER(LEN=5), DIMENSION(cAbs:cErfc), PARAMETER :: Funcs = (/'abs ', & - 'exp ', & - 'log10', & - 'log ', & - 'sqrt ', & - 'sinh ', & - 'cosh ', & - 'tanh ', & - 'sin ', & - 'cos ', & - 'tan ', & - 'asin ', & - 'acos ', & - 'atan ', & - 'erf ', & - 'erfc '/) + CHARACTER(LEN=1), DIMENSION(cAdd:cPow), PARAMETER :: Ops = ['+', & + '-', & + '*', & + '/', & + '^'] + CHARACTER(LEN=5), DIMENSION(cAbs:cErfc), PARAMETER :: Funcs = ['abs ', & + 'exp ', & + 'log10', & + 'log ', & + 'sqrt ', & + 'sinh ', & + 'cosh ', & + 'tanh ', & + 'sin ', & + 'cos ', & + 'tan ', & + 'asin ', & + 'acos ', & + 'atan ', & + 'erf ', & + 'erfc '] ! ************************************************************************************************** TYPE tComp INTEGER(is), DIMENSION(:), POINTER :: ByteCode => NULL() @@ -351,9 +351,9 @@ CONTAINS !----- -------- --------- --------- --------- --------- --------- --------- ------- ! Return error message !----- -------- --------- --------- --------- --------- --------- --------- ------- - CHARACTER(LEN=*), DIMENSION(4), PARAMETER :: m = (/'Division by zero ', & + CHARACTER(LEN=*), DIMENSION(4), PARAMETER :: m = ['Division by zero ', & 'Argument of SQRT negative ', 'Argument of LOG negative ', & - 'Argument of ASIN or ACOS illegal'/) + 'Argument of ASIN or ACOS illegal'] CHARACTER(LEN=LEN(m)) :: msg !----- -------- --------- --------- --------- --------- --------- --------- ------- @@ -514,12 +514,12 @@ CONTAINS !----- -------- --------- --------- --------- --------- --------- --------- ------- lstr = LEN_TRIM(str) - ipos(:) = (/(k, k=1, lstr)/) + ipos(:) = [(k, k=1, lstr)] k = 1 DO WHILE (str(k:lstr) /= ' ') IF (str(k:k) == ' ') THEN str(k:lstr) = str(k + 1:lstr)//' ' ! Move 1 character to left - ipos(k:lstr) = (/ipos(k + 1:lstr), 0/) ! Move 1 element to left + ipos(k:lstr) = [ipos(k + 1:lstr), 0] ! Move 1 element to left k = k - 1 END IF k = k + 1 diff --git a/src/common/lebedev.F b/src/common/lebedev.F index 17ccb8f05d..d5cbbd1dad 100644 --- a/src/common/lebedev.F +++ b/src/common/lebedev.F @@ -179,40 +179,40 @@ CONTAINS CASE ("A1") lebedev_grid(lgnum)%w(1:na1) = w(1) lebedev_grid(lgnum)%r(1:3, 1:na1) = & - RESHAPE((/zero, zero, one, & - zero, zero, -one, & - zero, one, zero, & - zero, -one, zero, & - one, zero, zero, & - -one, zero, zero/), (/3, na1/)) + RESHAPE([zero, zero, one, & + zero, zero, -one, & + zero, one, zero, & + zero, -one, zero, & + one, zero, zero, & + -one, zero, zero], [3, na1]) nlgp = na1 CASE ("A2") lebedev_grid(lgnum)%w(nlgp + 1:nlgp + na2) = w(1) lebedev_grid(lgnum)%r(1:3, nlgp + 1:nlgp + na2) = & - RESHAPE((/zero, rs2, rs2, & - zero, rs2, -rs2, & - zero, -rs2, rs2, & - zero, -rs2, -rs2, & - rs2, zero, rs2, & - rs2, zero, -rs2, & - -rs2, zero, rs2, & - -rs2, zero, -rs2, & - rs2, rs2, zero, & - rs2, -rs2, zero, & - -rs2, rs2, zero, & - -rs2, -rs2, zero/), (/3, na2/)) + RESHAPE([zero, rs2, rs2, & + zero, rs2, -rs2, & + zero, -rs2, rs2, & + zero, -rs2, -rs2, & + rs2, zero, rs2, & + rs2, zero, -rs2, & + -rs2, zero, rs2, & + -rs2, zero, -rs2, & + rs2, rs2, zero, & + rs2, -rs2, zero, & + -rs2, rs2, zero, & + -rs2, -rs2, zero], [3, na2]) nlgp = nlgp + na2 CASE ("A3") lebedev_grid(lgnum)%w(nlgp + 1:nlgp + na3) = w(1) lebedev_grid(lgnum)%r(1:3, nlgp + 1:nlgp + na3) = & - RESHAPE((/rs3, rs3, rs3, & - rs3, rs3, -rs3, & - rs3, -rs3, rs3, & - -rs3, rs3, rs3, & - rs3, -rs3, -rs3, & - -rs3, rs3, -rs3, & - -rs3, -rs3, rs3, & - -rs3, -rs3, -rs3/), (/3, na3/)) + RESHAPE([rs3, rs3, rs3, & + rs3, rs3, -rs3, & + rs3, -rs3, rs3, & + -rs3, rs3, rs3, & + rs3, -rs3, -rs3, & + -rs3, rs3, -rs3, & + -rs3, -rs3, rs3, & + -rs3, -rs3, -rs3], [3, na3]) nlgp = nlgp + na3 CASE ("B") DO i = 1, np @@ -220,30 +220,30 @@ CONTAINS y = rs2*SQRT(one - x**2) lebedev_grid(lgnum)%w(nlgp + nb*(i - 1) + 1:nlgp + nb*i) = w(i) lebedev_grid(lgnum)%r(1:3, nlgp + nb*(i - 1) + 1:nlgp + nb*i) = & - RESHAPE((/x, y, y, & - x, y, -y, & - x, -y, y, & - x, -y, -y, & - -x, y, y, & - -x, y, -y, & - -x, -y, y, & - -x, -y, -y, & - y, x, y, & - y, x, -y, & - -y, x, y, & - -y, x, -y, & - y, -x, y, & - y, -x, -y, & - -y, -x, y, & - -y, -x, -y, & - y, y, x, & - y, -y, x, & - -y, y, x, & - -y, -y, x, & - y, y, -x, & - y, -y, -x, & - -y, y, -x, & - -y, -y, -x/), (/3, nb/)) + RESHAPE([x, y, y, & + x, y, -y, & + x, -y, y, & + x, -y, -y, & + -x, y, y, & + -x, y, -y, & + -x, -y, y, & + -x, -y, -y, & + y, x, y, & + y, x, -y, & + -y, x, y, & + -y, x, -y, & + y, -x, y, & + y, -x, -y, & + -y, -x, y, & + -y, -x, -y, & + y, y, x, & + y, -y, x, & + -y, y, x, & + -y, -y, x, & + y, y, -x, & + y, -y, -x, & + -y, y, -x, & + -y, -y, -x], [3, nb]) END DO nlgp = nlgp + nb*np CASE ("C") @@ -252,30 +252,30 @@ CONTAINS y = SQRT(one - x**2) lebedev_grid(lgnum)%w(nlgp + nc*(i - 1) + 1:nlgp + nc*i) = w(i) lebedev_grid(lgnum)%r(1:3, nlgp + nc*(i - 1) + 1:nlgp + nc*i) = & - RESHAPE((/x, y, zero, & - x, -y, zero, & - -x, y, zero, & - -x, -y, zero, & - y, x, zero, & - y, -x, zero, & - -y, x, zero, & - -y, -x, zero, & - x, zero, y, & - x, zero, -y, & - -x, zero, y, & - -x, zero, -y, & - y, zero, x, & - y, zero, -x, & - -y, zero, x, & - -y, zero, -x, & - zero, x, y, & - zero, x, -y, & - zero, -x, y, & - zero, -x, -y, & - zero, y, x, & - zero, y, -x, & - zero, -y, x, & - zero, -y, -x/), (/3, nc/)) + RESHAPE([x, y, zero, & + x, -y, zero, & + -x, y, zero, & + -x, -y, zero, & + y, x, zero, & + y, -x, zero, & + -y, x, zero, & + -y, -x, zero, & + x, zero, y, & + x, zero, -y, & + -x, zero, y, & + -x, zero, -y, & + y, zero, x, & + y, zero, -x, & + -y, zero, x, & + -y, zero, -x, & + zero, x, y, & + zero, x, -y, & + zero, -x, y, & + zero, -x, -y, & + zero, y, x, & + zero, y, -x, & + zero, -y, x, & + zero, -y, -x], [3, nc]) END DO nlgp = nlgp + nc*np CASE ("D") @@ -287,18 +287,18 @@ CONTAINS z = r(i + 2) lebedev_grid(lgnum)%w(nlgp + nd*(j - 1) + 1:nlgp + nd*j) = w(j) lebedev_grid(lgnum)%r(1:3, nlgp + nd*(j - 1) + 1:nlgp + nd*j) = & - RESHAPE((/x, y, z, x, y, -z, x, -y, z, -x, y, z, & - x, -y, -z, -x, y, -z, -x, -y, z, -x, -y, -z, & - x, z, y, x, z, -y, x, -z, y, -x, z, y, & - x, -z, -y, -x, z, -y, -x, -z, y, -x, -z, -y, & - y, x, z, y, x, -z, y, -x, z, -y, x, z, & - y, -x, -z, -y, x, -z, -y, -x, z, -y, -x, -z, & - y, z, x, y, z, -x, y, -z, x, -y, z, x, & - y, -z, -x, -y, z, -x, -y, -z, x, -y, -z, -x, & - z, x, y, z, x, -y, z, -x, y, -z, x, y, & - z, -x, -y, -z, x, -y, -z, -x, y, -z, -x, -y, & - z, y, x, z, y, -x, z, -y, x, -z, y, x, & - z, -y, -x, -z, y, -x, -z, -y, x, -z, -y, -x/), (/3, nd/)) + RESHAPE([x, y, z, x, y, -z, x, -y, z, -x, y, z, & + x, -y, -z, -x, y, -z, -x, -y, z, -x, -y, -z, & + x, z, y, x, z, -y, x, -z, y, -x, z, y, & + x, -z, -y, -x, z, -y, -x, -z, y, -x, -z, -y, & + y, x, z, y, x, -z, y, -x, z, -y, x, z, & + y, -x, -z, -y, x, -z, -y, -x, z, -y, -x, -z, & + y, z, x, y, z, -x, y, -z, x, -y, z, x, & + y, -z, -x, -y, z, -x, -y, -z, x, -y, -z, -x, & + z, x, y, z, x, -y, z, -x, y, -z, x, y, & + z, -x, -y, -z, x, -y, -z, -x, y, -z, -x, -y, & + z, y, x, z, y, -x, z, -y, x, -z, y, x, & + z, -y, -x, -z, y, -x, -z, -y, x, -z, -y, -x], [3, nd]) END DO ELSE CPABORT("Subsytem D: np is not modulo 3 (check argument #3)") @@ -355,12 +355,12 @@ CONTAINS ! *** Load the angular momentum quantum numbers l of the Lebedev grids *** - lebedev_grid(1:nlg)%l = (/3, 5, 7, 9, 11, 15, 17, 19, 23, 29, 35, 41, 47, 53/) + lebedev_grid(1:nlg)%l = [3, 5, 7, 9, 11, 15, 17, 19, 23, 29, 35, 41, 47, 53] ! *** Load the total number of grid points for each Lebedev grid *** - lebedev_grid(1:nlg)%n = (/6, 14, 26, 38, 50, 86, 110, 146, 194, 302, 434, 590, 770, & - 974/) + lebedev_grid(1:nlg)%n = [6, 14, 26, 38, 50, 86, 110, 146, 194, 302, 434, 590, 770, & + 974] ! *** Allocate storage for the Lebedev grids *** diff --git a/src/common/mathconstants.F b/src/common/mathconstants.F index 570ab25429..78de3630ca 100644 --- a/src/common/mathconstants.F +++ b/src/common/mathconstants.F @@ -34,7 +34,7 @@ MODULE mathconstants ! gamma(n + 1/2) = gamma1(n) = SQRT(pi)/2^n (2n - 1)!! INTEGER, PARAMETER :: maxfac = 30 - REAL(KIND=dp), PARAMETER, DIMENSION(0:maxfac) :: fac = (/ & + REAL(KIND=dp), PARAMETER, DIMENSION(0:maxfac) :: fac = [ & 0.10000000000000000000E+01_dp, 0.10000000000000000000E+01_dp, 0.20000000000000000000E+01_dp, & 0.60000000000000000000E+01_dp, 0.24000000000000000000E+02_dp, 0.12000000000000000000E+03_dp, & 0.72000000000000000000E+03_dp, 0.50400000000000000000E+04_dp, 0.40320000000000000000E+05_dp, & @@ -45,8 +45,8 @@ MODULE mathconstants 0.51090942171709440000E+20_dp, 0.11240007277776076800E+22_dp, 0.25852016738884976640E+23_dp, & 0.62044840173323943936E+24_dp, 0.15511210043330985984E+26_dp, 0.40329146112660563558E+27_dp, & 0.10888869450418352161E+29_dp, 0.30488834461171386050E+30_dp, 0.88417619937397019545E+31_dp, & - 0.26525285981219105864E+33_dp/) - REAL(KIND=dp), PARAMETER, DIMENSION(0:maxfac) :: ifac = (/ & + 0.26525285981219105864E+33_dp] + REAL(KIND=dp), PARAMETER, DIMENSION(0:maxfac) :: ifac = [ & 0.10000000000000000000E+01_dp, 0.10000000000000000000E+01_dp, 0.50000000000000000000E+00_dp, & 0.16666666666666666667E+00_dp, 0.41666666666666666667E-01_dp, 0.83333333333333333333E-02_dp, & 0.13888888888888888889E-02_dp, 0.19841269841269841270E-03_dp, 0.24801587301587301587E-04_dp, & @@ -57,8 +57,8 @@ MODULE mathconstants 0.19572941063391261231E-19_dp, 0.88967913924505732867E-21_dp, 0.38681701706306840377E-22_dp, & 0.16117375710961183490E-23_dp, 0.64469502843844733962E-25_dp, 0.24795962632247974601E-26_dp, & 0.91836898637955461484E-28_dp, 0.32798892370698379102E-29_dp, 0.11309962886447716932E-30_dp, & - 0.37699876288159056439E-32_dp/) - REAL(KIND=dp), PARAMETER, DIMENSION(-1:2*maxfac + 1) :: dfac = (/ & + 0.37699876288159056439E-32_dp] + REAL(KIND=dp), PARAMETER, DIMENSION(-1:2*maxfac + 1) :: dfac = [ & 0.10000000000000000000E+01_dp, 0.10000000000000000000E+01_dp, 0.10000000000000000000E+01_dp, & 0.20000000000000000000E+01_dp, 0.30000000000000000000E+01_dp, 0.80000000000000000000E+01_dp, & 0.15000000000000000000E+02_dp, 0.48000000000000000000E+02_dp, 0.10500000000000000000E+03_dp, & @@ -79,8 +79,8 @@ MODULE mathconstants 0.52046984263666662269E+33_dp, 0.29802279137433108747E+34_dp, 0.27064431817106664380E+35_dp, & 0.15795207942839547636E+36_dp, 0.14614793181237598765E+37_dp, 0.86873643685617511998E+37_dp, & 0.81842841814930553085E+38_dp, 0.49517976900801981839E+39_dp, 0.47468848252659720789E+40_dp, & - 0.29215606371473169285E+41_dp, 0.28481308951595832474E+42_dp, 0.17821519886598633264E+43_dp/) - REAL(KIND=dp), PARAMETER, DIMENSION(0:maxfac) :: gamma0 = (/ & + 0.29215606371473169285E+41_dp, 0.28481308951595832474E+42_dp, 0.17821519886598633264E+43_dp] + REAL(KIND=dp), PARAMETER, DIMENSION(0:maxfac) :: gamma0 = [ & 0.00000000000000000000E+00_dp, 0.10000000000000000000E+01_dp, 0.10000000000000000000E+01_dp, & 0.20000000000000000000E+01_dp, 0.60000000000000000000E+01_dp, 0.24000000000000000000E+02_dp, & 0.12000000000000000000E+03_dp, 0.72000000000000000000E+03_dp, 0.50400000000000000000E+04_dp, & @@ -91,8 +91,8 @@ MODULE mathconstants 0.24329020081766400000E+19_dp, 0.51090942171709440000E+20_dp, 0.11240007277776076800E+22_dp, & 0.25852016738884976640E+23_dp, 0.62044840173323943936E+24_dp, 0.15511210043330985984E+26_dp, & 0.40329146112660563558E+27_dp, 0.10888869450418352161E+29_dp, 0.30488834461171386050E+30_dp, & - 0.88417619937397019545E+31_dp/) - REAL(KIND=dp), PARAMETER, DIMENSION(0:maxfac) :: gamma1 = (/ & + 0.88417619937397019545E+31_dp] + REAL(KIND=dp), PARAMETER, DIMENSION(0:maxfac) :: gamma1 = [ & 0.17724538509055160273E+01_dp, 0.88622692545275801365E+00_dp, 0.13293403881791370205E+01_dp, & 0.33233509704478425512E+01_dp, 0.11631728396567448929E+02_dp, 0.52342777784553520181E+02_dp, & 0.28788527781504436100E+03_dp, 0.18712543057977883465E+04_dp, 0.14034407293483412599E+05_dp, & @@ -103,7 +103,7 @@ MODULE mathconstants 0.11082798113786903842E+20_dp, 0.23828015944641843260E+21_dp, 0.53613035875444147334E+22_dp, & 0.12599063430729374624E+24_dp, 0.30867705405286967828E+25_dp, 0.78712648783481767961E+26_dp, & 0.20858851927622668510E+28_dp, 0.57361842800962338401E+29_dp, 0.16348125198274266444E+31_dp, & - 0.48226969334909086011E+32_dp/) + 0.48226969334909086011E+32_dp] ! Constants related to Pi diff --git a/src/common/periodic_table.F b/src/common/periodic_table.F index 46fee723bb..aefc782fc6 100644 --- a/src/common/periodic_table.F +++ b/src/common/periodic_table.F @@ -143,8 +143,8 @@ CONTAINS ptable(0)%covalent_radius = z ptable(0)%metallic_radius = z ptable(0)%vdw_radius = z - ptable(0)%e_conv(0:3) = (/0, 0, 0, 0/) - ptable(0)%eht_param(0:3) = (/z, z, z, z/) + ptable(0)%e_conv(0:3) = [0, 0, 0, 0] + ptable(0)%eht_param(0:3) = [z, z, z, z] ! Hydrogen ptable(1)%symbol = 'H ' @@ -154,8 +154,8 @@ CONTAINS ptable(1)%covalent_radius = 0.32_dp ptable(1)%metallic_radius = z ptable(1)%vdw_radius = 1.09_dp ! [2] - ptable(1)%e_conv(0:3) = (/1, 0, 0, 0/) - ptable(1)%eht_param(0:3) = (/-13.60_dp, z, z, z/) + ptable(1)%e_conv(0:3) = [1, 0, 0, 0] + ptable(1)%eht_param(0:3) = [-13.60_dp, z, z, z] ! Helium ptable(2)%symbol = 'He' @@ -165,8 +165,8 @@ CONTAINS ptable(2)%covalent_radius = 0.93_dp ptable(2)%metallic_radius = z ptable(2)%vdw_radius = 1.40_dp ! [1] - ptable(2)%e_conv(0:3) = (/2, 0, 0, 0/) - ptable(2)%eht_param(0:3) = (/-23.40_dp, z, z, z/) + ptable(2)%e_conv(0:3) = [2, 0, 0, 0] + ptable(2)%eht_param(0:3) = [-23.40_dp, z, z, z] ! Lithium ptable(3)%symbol = 'Li' @@ -176,8 +176,8 @@ CONTAINS ptable(3)%covalent_radius = 1.23_dp ptable(3)%metallic_radius = 1.52_dp ptable(3)%vdw_radius = 1.82_dp ! [1] - ptable(3)%e_conv(0:3) = (/3, 0, 0, 0/) - ptable(3)%eht_param(0:3) = (/-5.40_dp, -3.50_dp, z, z/) + ptable(3)%e_conv(0:3) = [3, 0, 0, 0] + ptable(3)%eht_param(0:3) = [-5.40_dp, -3.50_dp, z, z] ! Beryllium ptable(4)%symbol = 'Be' @@ -187,8 +187,8 @@ CONTAINS ptable(4)%covalent_radius = 0.90_dp ptable(4)%metallic_radius = 1.12_dp ptable(4)%vdw_radius = 1.53_dp ! [3] - ptable(4)%e_conv(0:3) = (/4, 0, 0, 0/) - ptable(4)%eht_param(0:3) = (/-10.00_dp, -6.00_dp, z, z/) + ptable(4)%e_conv(0:3) = [4, 0, 0, 0] + ptable(4)%eht_param(0:3) = [-10.00_dp, -6.00_dp, z, z] ! Boron ptable(5)%symbol = 'B ' @@ -198,8 +198,8 @@ CONTAINS ptable(5)%covalent_radius = 0.82_dp ptable(5)%metallic_radius = z ptable(5)%vdw_radius = 1.92_dp ! [3] - ptable(5)%e_conv(0:3) = (/4, 1, 0, 0/) - ptable(5)%eht_param(0:3) = (/-15.20_dp, -8.50_dp, z, z/) + ptable(5)%e_conv(0:3) = [4, 1, 0, 0] + ptable(5)%eht_param(0:3) = [-15.20_dp, -8.50_dp, z, z] ! Carbon ptable(6)%symbol = 'C ' @@ -209,8 +209,8 @@ CONTAINS ptable(6)%covalent_radius = 0.77_dp ptable(6)%metallic_radius = z ptable(6)%vdw_radius = 1.70_dp ! [1] - ptable(6)%e_conv(0:3) = (/4, 2, 0, 0/) - ptable(6)%eht_param(0:3) = (/-21.40_dp, -11.40_dp, z, z/) + ptable(6)%e_conv(0:3) = [4, 2, 0, 0] + ptable(6)%eht_param(0:3) = [-21.40_dp, -11.40_dp, z, z] ! Nitrogen ptable(7)%symbol = 'N ' @@ -220,8 +220,8 @@ CONTAINS ptable(7)%covalent_radius = 0.75_dp ptable(7)%metallic_radius = z ptable(7)%vdw_radius = 1.55_dp ! [1] - ptable(7)%e_conv(0:3) = (/4, 3, 0, 0/) - ptable(7)%eht_param(0:3) = (/-26.00_dp, -13.40_dp, z, z/) + ptable(7)%e_conv(0:3) = [4, 3, 0, 0] + ptable(7)%eht_param(0:3) = [-26.00_dp, -13.40_dp, z, z] ! Oxygen ptable(8)%symbol = 'O ' @@ -231,8 +231,8 @@ CONTAINS ptable(8)%covalent_radius = 0.73_dp ptable(8)%metallic_radius = z ptable(8)%vdw_radius = 1.52_dp ! [1] - ptable(8)%e_conv(0:3) = (/4, 4, 0, 0/) - ptable(8)%eht_param(0:3) = (/-32.30_dp, -14.80_dp, z, z/) + ptable(8)%e_conv(0:3) = [4, 4, 0, 0] + ptable(8)%eht_param(0:3) = [-32.30_dp, -14.80_dp, z, z] ! Fluorine ptable(9)%symbol = 'F ' @@ -242,8 +242,8 @@ CONTAINS ptable(9)%covalent_radius = 0.72_dp ptable(9)%metallic_radius = z ptable(9)%vdw_radius = 1.47_dp ! [1] - ptable(9)%e_conv(0:3) = (/4, 5, 0, 0/) - ptable(9)%eht_param(0:3) = (/-40.00_dp, -18.10_dp, z, z/) + ptable(9)%e_conv(0:3) = [4, 5, 0, 0] + ptable(9)%eht_param(0:3) = [-40.00_dp, -18.10_dp, z, z] ! Neon ptable(10)%symbol = 'Ne' @@ -253,8 +253,8 @@ CONTAINS ptable(10)%covalent_radius = 0.71_dp ptable(10)%metallic_radius = z ptable(10)%vdw_radius = 1.54_dp ! [1] - ptable(10)%e_conv(0:3) = (/4, 6, 0, 0/) - ptable(10)%eht_param(0:3) = (/-43.20_dp, -20.00_dp, z, z/) + ptable(10)%e_conv(0:3) = [4, 6, 0, 0] + ptable(10)%eht_param(0:3) = [-43.20_dp, -20.00_dp, z, z] ! Sodium ptable(11)%symbol = 'Na' @@ -264,8 +264,8 @@ CONTAINS ptable(11)%covalent_radius = 1.54_dp ptable(11)%metallic_radius = 1.86_dp ptable(11)%vdw_radius = 2.27_dp ! [1] - ptable(11)%e_conv(0:3) = (/5, 6, 0, 0/) - ptable(11)%eht_param(0:3) = (/-5.10_dp, -3.00_dp, z, z/) + ptable(11)%e_conv(0:3) = [5, 6, 0, 0] + ptable(11)%eht_param(0:3) = [-5.10_dp, -3.00_dp, z, z] ! Magnesium ptable(12)%symbol = 'Mg' @@ -275,8 +275,8 @@ CONTAINS ptable(12)%covalent_radius = 1.36_dp ptable(12)%metallic_radius = 1.60_dp ptable(12)%vdw_radius = 1.73_dp ! [1] - ptable(12)%e_conv(0:3) = (/6, 6, 0, 0/) - ptable(12)%eht_param(0:3) = (/-9.00_dp, -4.50_dp, z, z/) + ptable(12)%e_conv(0:3) = [6, 6, 0, 0] + ptable(12)%eht_param(0:3) = [-9.00_dp, -4.50_dp, z, z] ! Aluminium ptable(13)%symbol = 'Al' @@ -286,8 +286,8 @@ CONTAINS ptable(13)%covalent_radius = 1.18_dp ptable(13)%metallic_radius = 1.43_dp ptable(13)%vdw_radius = 1.84_dp ! [3] - ptable(13)%e_conv(0:3) = (/6, 7, 0, 0/) - ptable(13)%eht_param(0:3) = (/-12.30_dp, -6.50_dp, z, z/) + ptable(13)%e_conv(0:3) = [6, 7, 0, 0] + ptable(13)%eht_param(0:3) = [-12.30_dp, -6.50_dp, z, z] ! Silicon ptable(14)%symbol = 'Si' @@ -297,8 +297,8 @@ CONTAINS ptable(14)%covalent_radius = 1.11_dp ptable(14)%metallic_radius = z ptable(14)%vdw_radius = 2.10_dp ! [1] - ptable(14)%e_conv(0:3) = (/6, 8, 0, 0/) - ptable(14)%eht_param(0:3) = (/-17.30_dp, -9.20_dp, z, z/) + ptable(14)%e_conv(0:3) = [6, 8, 0, 0] + ptable(14)%eht_param(0:3) = [-17.30_dp, -9.20_dp, z, z] ! Phosphorus ptable(15)%symbol = 'P ' @@ -308,8 +308,8 @@ CONTAINS ptable(15)%covalent_radius = 1.06_dp ptable(15)%metallic_radius = z ptable(15)%vdw_radius = 1.80_dp ! [1] - ptable(15)%e_conv(0:3) = (/6, 9, 0, 0/) - ptable(15)%eht_param(0:3) = (/-18.60_dp, -14.00_dp, z, z/) + ptable(15)%e_conv(0:3) = [6, 9, 0, 0] + ptable(15)%eht_param(0:3) = [-18.60_dp, -14.00_dp, z, z] ! Sulfur ptable(16)%symbol = 'S ' @@ -319,8 +319,8 @@ CONTAINS ptable(16)%covalent_radius = 1.02_dp ptable(16)%metallic_radius = z ptable(16)%vdw_radius = 1.80_dp ! [1] - ptable(16)%e_conv(0:3) = (/6, 10, 0, 0/) - ptable(16)%eht_param(0:3) = (/-20.00_dp, -11.00_dp, z, z/) + ptable(16)%e_conv(0:3) = [6, 10, 0, 0] + ptable(16)%eht_param(0:3) = [-20.00_dp, -11.00_dp, z, z] ! Chlorine ptable(17)%symbol = 'Cl' @@ -330,8 +330,8 @@ CONTAINS ptable(17)%covalent_radius = 0.99_dp ptable(17)%metallic_radius = z ptable(17)%vdw_radius = 1.75_dp ! [1] - ptable(17)%e_conv(0:3) = (/6, 11, 0, 0/) - ptable(17)%eht_param(0:3) = (/-26.30_dp, -14.20_dp, z, z/) + ptable(17)%e_conv(0:3) = [6, 11, 0, 0] + ptable(17)%eht_param(0:3) = [-26.30_dp, -14.20_dp, z, z] ! Argon ptable(18)%symbol = 'Ar' @@ -341,8 +341,8 @@ CONTAINS ptable(18)%covalent_radius = 0.98_dp ptable(18)%metallic_radius = z ptable(18)%vdw_radius = 1.88_dp ! [1] - ptable(18)%e_conv(0:3) = (/6, 12, 0, 0/) - ptable(18)%eht_param(0:3) = (/z, z, z, z/) + ptable(18)%e_conv(0:3) = [6, 12, 0, 0] + ptable(18)%eht_param(0:3) = [z, z, z, z] ! Potassium ptable(19)%symbol = 'K ' @@ -352,8 +352,8 @@ CONTAINS ptable(19)%covalent_radius = 2.03_dp ptable(19)%metallic_radius = 2.27_dp ptable(19)%vdw_radius = 2.75_dp ! [1] - ptable(19)%e_conv(0:3) = (/7, 12, 0, 0/) - ptable(19)%eht_param(0:3) = (/-4.34_dp, -2.73_dp, z, z/) + ptable(19)%e_conv(0:3) = [7, 12, 0, 0] + ptable(19)%eht_param(0:3) = [-4.34_dp, -2.73_dp, z, z] ! Calcium ptable(20)%symbol = 'Ca' @@ -363,8 +363,8 @@ CONTAINS ptable(20)%covalent_radius = 1.74_dp ptable(20)%metallic_radius = 1.97_dp ptable(20)%vdw_radius = 2.31_dp ! [3] - ptable(20)%e_conv(0:3) = (/8, 12, 0, 0/) - ptable(20)%eht_param(0:3) = (/-7.00_dp, -4.00_dp, z, z/) + ptable(20)%e_conv(0:3) = [8, 12, 0, 0] + ptable(20)%eht_param(0:3) = [-7.00_dp, -4.00_dp, z, z] ! Scandium ptable(21)%symbol = 'Sc' @@ -374,8 +374,8 @@ CONTAINS ptable(21)%covalent_radius = 1.44_dp ptable(21)%metallic_radius = 1.62_dp ptable(21)%vdw_radius = 2.11_dp ! [3] - ptable(21)%e_conv(0:3) = (/8, 12, 1, 0/) - ptable(21)%eht_param(0:3) = (/-8.87_dp, -2.75_dp, -8.51_dp, z/) + ptable(21)%e_conv(0:3) = [8, 12, 1, 0] + ptable(21)%eht_param(0:3) = [-8.87_dp, -2.75_dp, -8.51_dp, z] ! Titanium ptable(22)%symbol = 'Ti' @@ -385,8 +385,8 @@ CONTAINS ptable(22)%covalent_radius = 1.32_dp ptable(22)%metallic_radius = 1.47_dp ptable(22)%vdw_radius = scale2vdw(ptable(22)%metallic_radius) - ptable(22)%e_conv(0:3) = (/8, 12, 2, 0/) - ptable(22)%eht_param(0:3) = (/-8.97_dp, -5.44_dp, -10.81_dp, z/) + ptable(22)%e_conv(0:3) = [8, 12, 2, 0] + ptable(22)%eht_param(0:3) = [-8.97_dp, -5.44_dp, -10.81_dp, z] ! Vanadium ptable(23)%symbol = 'V ' @@ -396,8 +396,8 @@ CONTAINS ptable(23)%covalent_radius = 1.22_dp ptable(23)%metallic_radius = 1.34_dp ptable(23)%vdw_radius = scale2vdw(ptable(23)%metallic_radius) - ptable(23)%e_conv(0:3) = (/8, 12, 3, 0/) - ptable(23)%eht_param(0:3) = (/-8.81_dp, -5.52_dp, -11.00_dp, z/) + ptable(23)%e_conv(0:3) = [8, 12, 3, 0] + ptable(23)%eht_param(0:3) = [-8.81_dp, -5.52_dp, -11.00_dp, z] ! Chromium ptable(24)%symbol = 'Cr' @@ -407,8 +407,8 @@ CONTAINS ptable(24)%covalent_radius = 1.18_dp ptable(24)%metallic_radius = 1.28_dp ptable(24)%vdw_radius = scale2vdw(ptable(24)%metallic_radius) - ptable(24)%e_conv(0:3) = (/7, 12, 5, 0/) - ptable(24)%eht_param(0:3) = (/-8.66_dp, -5.24_dp, -11.22_dp, z/) + ptable(24)%e_conv(0:3) = [7, 12, 5, 0] + ptable(24)%eht_param(0:3) = [-8.66_dp, -5.24_dp, -11.22_dp, z] ! Manganese ptable(25)%symbol = 'Mn' @@ -418,8 +418,8 @@ CONTAINS ptable(25)%covalent_radius = 1.17_dp ptable(25)%metallic_radius = 1.27_dp ptable(25)%vdw_radius = scale2vdw(ptable(25)%metallic_radius) - ptable(25)%e_conv(0:3) = (/8, 12, 5, 0/) - ptable(25)%eht_param(0:3) = (/-9.75_dp, -5.89_dp, -11.67_dp, z/) + ptable(25)%e_conv(0:3) = [8, 12, 5, 0] + ptable(25)%eht_param(0:3) = [-9.75_dp, -5.89_dp, -11.67_dp, z] ! Iron ptable(26)%symbol = 'Fe' @@ -429,8 +429,8 @@ CONTAINS ptable(26)%covalent_radius = 1.17_dp ptable(26)%metallic_radius = 1.26_dp ptable(26)%vdw_radius = scale2vdw(ptable(26)%metallic_radius) - ptable(26)%e_conv(0:3) = (/8, 12, 6, 0/) - ptable(26)%eht_param(0:3) = (/-9.10_dp, -5.32_dp, -12.60_dp, z/) + ptable(26)%e_conv(0:3) = [8, 12, 6, 0] + ptable(26)%eht_param(0:3) = [-9.10_dp, -5.32_dp, -12.60_dp, z] ! Cobalt ptable(27)%symbol = 'Co' @@ -440,8 +440,8 @@ CONTAINS ptable(27)%covalent_radius = 1.16_dp ptable(27)%metallic_radius = 1.25_dp ptable(27)%vdw_radius = scale2vdw(ptable(27)%metallic_radius) - ptable(27)%e_conv(0:3) = (/8, 12, 7, 0/) - ptable(27)%eht_param(0:3) = (/-9.21_dp, -5.29_dp, -13.18_dp, z/) + ptable(27)%e_conv(0:3) = [8, 12, 7, 0] + ptable(27)%eht_param(0:3) = [-9.21_dp, -5.29_dp, -13.18_dp, z] ! Nickel ptable(28)%symbol = 'Ni' @@ -451,8 +451,8 @@ CONTAINS ptable(28)%covalent_radius = 1.15_dp ptable(28)%metallic_radius = 1.24_dp ptable(28)%vdw_radius = 1.63_dp ! [1] - ptable(28)%e_conv(0:3) = (/8, 12, 8, 0/) - ptable(28)%eht_param(0:3) = (/-9.17_dp, -5.15_dp, -13.49_dp, z/) + ptable(28)%e_conv(0:3) = [8, 12, 8, 0] + ptable(28)%eht_param(0:3) = [-9.17_dp, -5.15_dp, -13.49_dp, z] ! Copper ptable(29)%symbol = 'Cu' @@ -462,8 +462,8 @@ CONTAINS ptable(29)%covalent_radius = 1.17_dp ptable(29)%metallic_radius = 1.28_dp ptable(29)%vdw_radius = 1.40_dp ! [1] - ptable(29)%e_conv(0:3) = (/7, 12, 10, 0/) - ptable(29)%eht_param(0:3) = (/-11.40_dp, -6.06_dp, -14.00_dp, z/) + ptable(29)%e_conv(0:3) = [7, 12, 10, 0] + ptable(29)%eht_param(0:3) = [-11.40_dp, -6.06_dp, -14.00_dp, z] ! Zinc ptable(30)%symbol = 'Zn' @@ -473,8 +473,8 @@ CONTAINS ptable(30)%covalent_radius = 1.25_dp ptable(30)%metallic_radius = 1.34_dp ptable(30)%vdw_radius = 1.39_dp ! [1] - ptable(30)%e_conv(0:3) = (/8, 12, 10, 0/) - ptable(30)%eht_param(0:3) = (/-12.41_dp, -6.53_dp, z, z/) + ptable(30)%e_conv(0:3) = [8, 12, 10, 0] + ptable(30)%eht_param(0:3) = [-12.41_dp, -6.53_dp, z, z] ! Gallium ptable(31)%symbol = 'Ga' @@ -484,8 +484,8 @@ CONTAINS ptable(31)%covalent_radius = 1.26_dp ptable(31)%metallic_radius = 1.35_dp ptable(31)%vdw_radius = 1.87_dp ! [1] - ptable(31)%e_conv(0:3) = (/8, 13, 10, 0/) - ptable(31)%eht_param(0:3) = (/-14.58_dp, -6.75_dp, z, z/) + ptable(31)%e_conv(0:3) = [8, 13, 10, 0] + ptable(31)%eht_param(0:3) = [-14.58_dp, -6.75_dp, z, z] ! Germanium ptable(32)%symbol = 'Ge' @@ -495,8 +495,8 @@ CONTAINS ptable(32)%covalent_radius = 1.22_dp ptable(32)%metallic_radius = z ptable(32)%vdw_radius = 2.11_dp ! [3] - ptable(32)%e_conv(0:3) = (/8, 14, 10, 0/) - ptable(32)%eht_param(0:3) = (/-16.00_dp, -9.00_dp, z, z/) + ptable(32)%e_conv(0:3) = [8, 14, 10, 0] + ptable(32)%eht_param(0:3) = [-16.00_dp, -9.00_dp, z, z] ! Arsenic ptable(33)%symbol = 'As' @@ -506,8 +506,8 @@ CONTAINS ptable(33)%covalent_radius = 1.20_dp ptable(33)%metallic_radius = z ptable(33)%vdw_radius = 1.85_dp ! [1] - ptable(33)%e_conv(0:3) = (/8, 15, 10, 0/) - ptable(33)%eht_param(0:3) = (/-16.22_dp, -12.16_dp, z, z/) + ptable(33)%e_conv(0:3) = [8, 15, 10, 0] + ptable(33)%eht_param(0:3) = [-16.22_dp, -12.16_dp, z, z] ! Selenium ptable(34)%symbol = 'Se' @@ -517,8 +517,8 @@ CONTAINS ptable(34)%covalent_radius = 1.16_dp ptable(34)%metallic_radius = z ptable(34)%vdw_radius = 1.90_dp ! [1] - ptable(34)%e_conv(0:3) = (/8, 16, 10, 0/) - ptable(34)%eht_param(0:3) = (/-20.50_dp, -14.40_dp, z, z/) + ptable(34)%e_conv(0:3) = [8, 16, 10, 0] + ptable(34)%eht_param(0:3) = [-20.50_dp, -14.40_dp, z, z] ! Bromine ptable(35)%symbol = 'Br' @@ -528,8 +528,8 @@ CONTAINS ptable(35)%covalent_radius = 1.14_dp ptable(35)%metallic_radius = z ptable(35)%vdw_radius = 1.85_dp ! [1] - ptable(35)%e_conv(0:3) = (/8, 17, 10, 0/) - ptable(35)%eht_param(0:3) = (/-22.07_dp, -13.10_dp, z, z/) + ptable(35)%e_conv(0:3) = [8, 17, 10, 0] + ptable(35)%eht_param(0:3) = [-22.07_dp, -13.10_dp, z, z] ! Krypton ptable(36)%symbol = 'Kr' @@ -539,8 +539,8 @@ CONTAINS ptable(36)%covalent_radius = 1.12_dp ptable(36)%metallic_radius = z ptable(36)%vdw_radius = 2.02_dp ! [1] - ptable(36)%e_conv(0:3) = (/8, 18, 10, 0/) - ptable(36)%eht_param(0:3) = (/z, z, z, z/) + ptable(36)%e_conv(0:3) = [8, 18, 10, 0] + ptable(36)%eht_param(0:3) = [z, z, z, z] ! Rubidium ptable(37)%symbol = 'Rb' @@ -550,8 +550,8 @@ CONTAINS ptable(37)%covalent_radius = 2.16_dp ptable(37)%metallic_radius = 2.48_dp ptable(37)%vdw_radius = 3.03_dp ! [3] - ptable(37)%e_conv(0:3) = (/9, 18, 10, 0/) - ptable(37)%eht_param(0:3) = (/-4.18_dp, -2.60_dp, z, z/) + ptable(37)%e_conv(0:3) = [9, 18, 10, 0] + ptable(37)%eht_param(0:3) = [-4.18_dp, -2.60_dp, z, z] ! Strontium ptable(38)%symbol = 'Sr' @@ -561,8 +561,8 @@ CONTAINS ptable(38)%covalent_radius = 1.91_dp ptable(38)%metallic_radius = 2.15_dp ptable(38)%vdw_radius = 2.49_dp ! [3] - ptable(38)%e_conv(0:3) = (/10, 18, 10, 0/) - ptable(38)%eht_param(0:3) = (/-6.62_dp, -3.92_dp, z, z/) + ptable(38)%e_conv(0:3) = [10, 18, 10, 0] + ptable(38)%eht_param(0:3) = [-6.62_dp, -3.92_dp, z, z] ! Yttrium ptable(39)%symbol = 'Y ' @@ -572,8 +572,8 @@ CONTAINS ptable(39)%covalent_radius = 1.62_dp ptable(39)%metallic_radius = 1.80_dp ptable(39)%vdw_radius = scale2vdw(ptable(39)%metallic_radius) - ptable(39)%e_conv(0:3) = (/10, 18, 11, 0/) - ptable(39)%eht_param(0:3) = (/z, z, z, z/) + ptable(39)%e_conv(0:3) = [10, 18, 11, 0] + ptable(39)%eht_param(0:3) = [z, z, z, z] ! Zirconium ptable(40)%symbol = 'Zr' @@ -583,8 +583,8 @@ CONTAINS ptable(40)%covalent_radius = 1.45_dp ptable(40)%metallic_radius = 1.60_dp ptable(40)%vdw_radius = scale2vdw(ptable(40)%metallic_radius) - ptable(40)%e_conv(0:3) = (/10, 18, 12, 0/) - ptable(40)%eht_param(0:3) = (/-8.00_dp, -5.40_dp, -10.20_dp, z/) + ptable(40)%e_conv(0:3) = [10, 18, 12, 0] + ptable(40)%eht_param(0:3) = [-8.00_dp, -5.40_dp, -10.20_dp, z] ! Niobium ptable(41)%symbol = 'Nb' @@ -594,8 +594,8 @@ CONTAINS ptable(41)%covalent_radius = 1.34_dp ptable(41)%metallic_radius = 1.46_dp ptable(41)%vdw_radius = scale2vdw(ptable(41)%metallic_radius) - ptable(41)%e_conv(0:3) = (/9, 18, 14, 0/) - ptable(41)%eht_param(0:3) = (/-10.10_dp, -6.86_dp, -12.10_dp, z/) + ptable(41)%e_conv(0:3) = [9, 18, 14, 0] + ptable(41)%eht_param(0:3) = [-10.10_dp, -6.86_dp, -12.10_dp, z] ! Molybdenum ptable(42)%symbol = 'Mo' @@ -605,8 +605,8 @@ CONTAINS ptable(42)%covalent_radius = 1.30_dp ptable(42)%metallic_radius = 1.39_dp ptable(42)%vdw_radius = scale2vdw(ptable(42)%metallic_radius) - ptable(42)%e_conv(0:3) = (/9, 18, 15, 0/) - ptable(42)%eht_param(0:3) = (/-8.34_dp, -5.25_dp, -10.50_dp, z/) + ptable(42)%e_conv(0:3) = [9, 18, 15, 0] + ptable(42)%eht_param(0:3) = [-8.34_dp, -5.25_dp, -10.50_dp, z] ! Technetium ptable(43)%symbol = 'Tc' @@ -616,8 +616,8 @@ CONTAINS ptable(43)%covalent_radius = 1.27_dp ptable(43)%metallic_radius = 1.36_dp ptable(43)%vdw_radius = scale2vdw(ptable(43)%metallic_radius) - ptable(43)%e_conv(0:3) = (/10, 18, 15, 0/) - ptable(43)%eht_param(0:3) = (/-10.07_dp, -5.40_dp, -12.82_dp, z/) + ptable(43)%e_conv(0:3) = [10, 18, 15, 0] + ptable(43)%eht_param(0:3) = [-10.07_dp, -5.40_dp, -12.82_dp, z] ! Ruthenium ptable(44)%symbol = 'Ru' @@ -627,8 +627,8 @@ CONTAINS ptable(44)%covalent_radius = 1.25_dp ptable(44)%metallic_radius = 1.34_dp ptable(44)%vdw_radius = scale2vdw(ptable(44)%metallic_radius) - ptable(44)%e_conv(0:3) = (/9, 18, 17, 0/) - ptable(44)%eht_param(0:3) = (/-10.40_dp, -6.87_dp, -14.90_dp, z/) + ptable(44)%e_conv(0:3) = [9, 18, 17, 0] + ptable(44)%eht_param(0:3) = [-10.40_dp, -6.87_dp, -14.90_dp, z] ! Rhodium ptable(45)%symbol = 'Rh' @@ -638,8 +638,8 @@ CONTAINS ptable(45)%covalent_radius = 1.25_dp ptable(45)%metallic_radius = 1.34_dp ptable(45)%vdw_radius = scale2vdw(ptable(45)%metallic_radius) - ptable(45)%e_conv(0:3) = (/9, 18, 18, 0/) - ptable(45)%eht_param(0:3) = (/-8.09_dp, -4.57_dp, -12.50_dp, z/) + ptable(45)%e_conv(0:3) = [9, 18, 18, 0] + ptable(45)%eht_param(0:3) = [-8.09_dp, -4.57_dp, -12.50_dp, z] ! Palladium ptable(46)%symbol = 'Pd' @@ -649,8 +649,8 @@ CONTAINS ptable(46)%covalent_radius = 1.28_dp ptable(46)%metallic_radius = 1.37_dp ptable(46)%vdw_radius = 1.63_dp ! [1] - ptable(46)%e_conv(0:3) = (/8, 18, 20, 0/) - ptable(46)%eht_param(0:3) = (/-7.32_dp, -3.75_dp, -12.02_dp, z/) + ptable(46)%e_conv(0:3) = [8, 18, 20, 0] + ptable(46)%eht_param(0:3) = [-7.32_dp, -3.75_dp, -12.02_dp, z] ! Silver ptable(47)%symbol = 'Ag' @@ -660,8 +660,8 @@ CONTAINS ptable(47)%covalent_radius = 1.34_dp ptable(47)%metallic_radius = 1.44_dp ptable(47)%vdw_radius = 1.72_dp ! [1] - ptable(47)%e_conv(0:3) = (/9, 18, 20, 0/) - ptable(47)%eht_param(0:3) = (/z, z, z, z/) + ptable(47)%e_conv(0:3) = [9, 18, 20, 0] + ptable(47)%eht_param(0:3) = [z, z, z, z] ! Cadmium ptable(48)%symbol = 'Cd' @@ -671,8 +671,8 @@ CONTAINS ptable(48)%covalent_radius = 1.48_dp ptable(48)%metallic_radius = 1.51_dp ptable(48)%vdw_radius = 1.58_dp ! [1] - ptable(48)%e_conv(0:3) = (/10, 18, 20, 0/) - ptable(48)%eht_param(0:3) = (/z, z, z, z/) + ptable(48)%e_conv(0:3) = [10, 18, 20, 0] + ptable(48)%eht_param(0:3) = [z, z, z, z] ! Indium ptable(49)%symbol = 'In' @@ -682,8 +682,8 @@ CONTAINS ptable(49)%covalent_radius = 1.44_dp ptable(49)%metallic_radius = 1.67_dp ptable(49)%vdw_radius = 1.93_dp ! [1] - ptable(49)%e_conv(0:3) = (/10, 19, 20, 0/) - ptable(49)%eht_param(0:3) = (/-12.60_dp, -6.19_dp, z, z/) + ptable(49)%e_conv(0:3) = [10, 19, 20, 0] + ptable(49)%eht_param(0:3) = [-12.60_dp, -6.19_dp, z, z] ! Tin ptable(50)%symbol = 'Sn' @@ -693,8 +693,8 @@ CONTAINS ptable(50)%covalent_radius = 1.41_dp ptable(50)%metallic_radius = z ptable(50)%vdw_radius = 2.17_dp ! [1] - ptable(50)%e_conv(0:3) = (/10, 20, 20, 0/) - ptable(50)%eht_param(0:3) = (/-16.16_dp, -8.32_dp, z, z/) + ptable(50)%e_conv(0:3) = [10, 20, 20, 0] + ptable(50)%eht_param(0:3) = [-16.16_dp, -8.32_dp, z, z] ! Antimony ptable(51)%symbol = 'Sb' @@ -704,8 +704,8 @@ CONTAINS ptable(51)%covalent_radius = 1.40_dp ptable(51)%metallic_radius = z ptable(51)%vdw_radius = 2.06_dp ! [3] - ptable(51)%e_conv(0:3) = (/10, 21, 20, 0/) - ptable(51)%eht_param(0:3) = (/-18.80_dp, -11.70_dp, z, z/) + ptable(51)%e_conv(0:3) = [10, 21, 20, 0] + ptable(51)%eht_param(0:3) = [-18.80_dp, -11.70_dp, z, z] ! Tellurium ptable(52)%symbol = 'Te' @@ -715,8 +715,8 @@ CONTAINS ptable(52)%covalent_radius = 1.36_dp ptable(52)%metallic_radius = z ptable(52)%vdw_radius = 2.06_dp ! [1] - ptable(52)%e_conv(0:3) = (/10, 22, 20, 0/) - ptable(52)%eht_param(0:3) = (/-20.80_dp, -13.20_dp, z, z/) + ptable(52)%e_conv(0:3) = [10, 22, 20, 0] + ptable(52)%eht_param(0:3) = [-20.80_dp, -13.20_dp, z, z] ! Iodine ptable(53)%symbol = 'I ' @@ -726,8 +726,8 @@ CONTAINS ptable(53)%covalent_radius = 1.33_dp ptable(53)%metallic_radius = z ptable(53)%vdw_radius = 1.98_dp ! [1] - ptable(53)%e_conv(0:3) = (/10, 23, 20, 0/) - ptable(53)%eht_param(0:3) = (/-18.00_dp, -12.70_dp, z, z/) + ptable(53)%e_conv(0:3) = [10, 23, 20, 0] + ptable(53)%eht_param(0:3) = [-18.00_dp, -12.70_dp, z, z] ! Xenon ptable(54)%symbol = 'Xe' @@ -737,8 +737,8 @@ CONTAINS ptable(54)%covalent_radius = 1.31_dp ptable(54)%metallic_radius = z ptable(54)%vdw_radius = 2.16_dp ! [1] - ptable(54)%e_conv(0:3) = (/10, 24, 20, 0/) - ptable(54)%eht_param(0:3) = (/z, z, z, z/) + ptable(54)%e_conv(0:3) = [10, 24, 20, 0] + ptable(54)%eht_param(0:3) = [z, z, z, z] ! Cesium ptable(55)%symbol = 'Cs' @@ -748,8 +748,8 @@ CONTAINS ptable(55)%covalent_radius = 2.35_dp ptable(55)%metallic_radius = 2.65_dp ptable(55)%vdw_radius = 3.43_dp ! [3] - ptable(55)%e_conv(0:3) = (/11, 24, 20, 0/) - ptable(55)%eht_param(0:3) = (/-3.88_dp, -2.49_dp, z, z/) + ptable(55)%e_conv(0:3) = [11, 24, 20, 0] + ptable(55)%eht_param(0:3) = [-3.88_dp, -2.49_dp, z, z] ! Barium ptable(56)%symbol = 'Ba' @@ -759,8 +759,8 @@ CONTAINS ptable(56)%covalent_radius = 1.98_dp ptable(56)%metallic_radius = 2.22_dp ptable(56)%vdw_radius = 2.68_dp ! [3] - ptable(56)%e_conv(0:3) = (/12, 24, 20, 0/) - ptable(56)%eht_param(0:3) = (/z, z, z, z/) + ptable(56)%e_conv(0:3) = [12, 24, 20, 0] + ptable(56)%eht_param(0:3) = [z, z, z, z] ! Lanthanum ptable(57)%symbol = 'La' @@ -770,8 +770,8 @@ CONTAINS ptable(57)%covalent_radius = 1.69_dp ptable(57)%metallic_radius = 1.87_dp ptable(57)%vdw_radius = scale2vdw(ptable(57)%metallic_radius) - ptable(57)%e_conv(0:3) = (/12, 24, 21, 0/) - ptable(57)%eht_param(0:3) = (/-7.67_dp, -5.01_dp, -8.21_dp, z/) + ptable(57)%e_conv(0:3) = [12, 24, 21, 0] + ptable(57)%eht_param(0:3) = [-7.67_dp, -5.01_dp, -8.21_dp, z] ! Cerium ptable(58)%symbol = 'Ce' @@ -781,8 +781,8 @@ CONTAINS ptable(58)%covalent_radius = 1.65_dp ptable(58)%metallic_radius = 1.818_dp ptable(58)%vdw_radius = scale2vdw(ptable(58)%metallic_radius) - ptable(58)%e_conv(0:3) = (/12, 24, 21, 1/) - ptable(58)%eht_param(0:3) = (/z, z, z, z/) + ptable(58)%e_conv(0:3) = [12, 24, 21, 1] + ptable(58)%eht_param(0:3) = [z, z, z, z] ! Praseodymium ptable(59)%symbol = 'Pr' @@ -792,8 +792,8 @@ CONTAINS ptable(59)%covalent_radius = 1.65_dp ptable(59)%metallic_radius = 1.824_dp ptable(59)%vdw_radius = scale2vdw(ptable(59)%metallic_radius) - ptable(59)%e_conv(0:3) = (/12, 24, 20, 3/) - ptable(59)%eht_param(0:3) = (/z, z, z, z/) + ptable(59)%e_conv(0:3) = [12, 24, 20, 3] + ptable(59)%eht_param(0:3) = [z, z, z, z] ! Neodymium ptable(60)%symbol = 'Nd' @@ -803,8 +803,8 @@ CONTAINS ptable(60)%covalent_radius = 1.64_dp ptable(60)%metallic_radius = 1.814_dp ptable(60)%vdw_radius = scale2vdw(ptable(60)%metallic_radius) - ptable(60)%e_conv(0:3) = (/12, 24, 20, 4/) - ptable(60)%eht_param(0:3) = (/z, z, z, z/) + ptable(60)%e_conv(0:3) = [12, 24, 20, 4] + ptable(60)%eht_param(0:3) = [z, z, z, z] ! Promethium ptable(61)%symbol = 'Pm' @@ -814,8 +814,8 @@ CONTAINS ptable(61)%covalent_radius = 1.63_dp ptable(61)%metallic_radius = 1.834_dp ptable(61)%vdw_radius = scale2vdw(ptable(61)%metallic_radius) - ptable(61)%e_conv(0:3) = (/12, 24, 20, 5/) - ptable(61)%eht_param(0:3) = (/z, z, z, z/) + ptable(61)%e_conv(0:3) = [12, 24, 20, 5] + ptable(61)%eht_param(0:3) = [z, z, z, z] ! Samarium ptable(62)%symbol = 'Sm' @@ -825,8 +825,8 @@ CONTAINS ptable(62)%covalent_radius = 1.62_dp ptable(62)%metallic_radius = 1.804_dp ptable(62)%vdw_radius = scale2vdw(ptable(62)%metallic_radius) - ptable(62)%e_conv(0:3) = (/12, 24, 20, 6/) - ptable(62)%eht_param(0:3) = (/-4.86_dp, -4.86_dp, -6.06_dp, -11.28_dp/) + ptable(62)%e_conv(0:3) = [12, 24, 20, 6] + ptable(62)%eht_param(0:3) = [-4.86_dp, -4.86_dp, -6.06_dp, -11.28_dp] ! Europium ptable(63)%symbol = 'Eu' @@ -836,8 +836,8 @@ CONTAINS ptable(63)%covalent_radius = 1.85_dp ptable(63)%metallic_radius = 1.804_dp ptable(63)%vdw_radius = scale2vdw(ptable(63)%metallic_radius) - ptable(63)%e_conv(0:3) = (/12, 24, 20, 7/) - ptable(63)%eht_param(0:3) = (/z, z, z, z/) + ptable(63)%e_conv(0:3) = [12, 24, 20, 7] + ptable(63)%eht_param(0:3) = [z, z, z, z] ! Gadolinium ptable(64)%symbol = 'Gd' @@ -847,8 +847,8 @@ CONTAINS ptable(64)%covalent_radius = 1.61_dp ptable(64)%metallic_radius = 1.804_dp ptable(64)%vdw_radius = scale2vdw(ptable(64)%metallic_radius) - ptable(64)%e_conv(0:3) = (/12, 24, 21, 7/) - ptable(64)%eht_param(0:3) = (/z, z, z, z/) + ptable(64)%e_conv(0:3) = [12, 24, 21, 7] + ptable(64)%eht_param(0:3) = [z, z, z, z] ! Terbium ptable(65)%symbol = 'Tb' @@ -858,8 +858,8 @@ CONTAINS ptable(65)%covalent_radius = 1.59_dp ptable(65)%metallic_radius = 1.773_dp ptable(65)%vdw_radius = scale2vdw(ptable(65)%metallic_radius) - ptable(65)%e_conv(0:3) = (/12, 24, 20, 9/) - ptable(65)%eht_param(0:3) = (/z, z, z, z/) + ptable(65)%e_conv(0:3) = [12, 24, 20, 9] + ptable(65)%eht_param(0:3) = [z, z, z, z] ! Dysprosium ptable(66)%symbol = 'Dy' @@ -869,8 +869,8 @@ CONTAINS ptable(66)%covalent_radius = 1.59_dp ptable(66)%metallic_radius = 1.781_dp ptable(66)%vdw_radius = scale2vdw(ptable(66)%metallic_radius) - ptable(66)%e_conv(0:3) = (/12, 24, 20, 10/) - ptable(66)%eht_param(0:3) = (/z, z, z, z/) + ptable(66)%e_conv(0:3) = [12, 24, 20, 10] + ptable(66)%eht_param(0:3) = [z, z, z, z] ! Holmium ptable(67)%symbol = 'Ho' @@ -880,8 +880,8 @@ CONTAINS ptable(67)%covalent_radius = 1.58_dp ptable(67)%metallic_radius = 1.762_dp ptable(67)%vdw_radius = scale2vdw(ptable(67)%metallic_radius) - ptable(67)%e_conv(0:3) = (/12, 24, 20, 11/) - ptable(67)%eht_param(0:3) = (/z, z, z, z/) + ptable(67)%e_conv(0:3) = [12, 24, 20, 11] + ptable(67)%eht_param(0:3) = [z, z, z, z] ! Erbium ptable(68)%symbol = 'Er' @@ -891,8 +891,8 @@ CONTAINS ptable(68)%covalent_radius = 1.57_dp ptable(68)%metallic_radius = 1.761_dp ptable(68)%vdw_radius = scale2vdw(ptable(68)%metallic_radius) - ptable(68)%e_conv(0:3) = (/12, 24, 20, 12/) - ptable(68)%eht_param(0:3) = (/z, z, z, z/) + ptable(68)%e_conv(0:3) = [12, 24, 20, 12] + ptable(68)%eht_param(0:3) = [z, z, z, z] ! Thulium ptable(69)%symbol = 'Tm' @@ -902,8 +902,8 @@ CONTAINS ptable(69)%covalent_radius = 1.56_dp ptable(69)%metallic_radius = 1.759_dp ptable(69)%vdw_radius = scale2vdw(ptable(69)%metallic_radius) - ptable(69)%e_conv(0:3) = (/12, 24, 20, 13/) - ptable(69)%eht_param(0:3) = (/z, z, z, z/) + ptable(69)%e_conv(0:3) = [12, 24, 20, 13] + ptable(69)%eht_param(0:3) = [z, z, z, z] ! Ytterbium ptable(70)%symbol = 'Yb' @@ -913,9 +913,9 @@ CONTAINS ptable(70)%covalent_radius = 1.56_dp ptable(70)%metallic_radius = 1.760_dp ptable(70)%vdw_radius = scale2vdw(ptable(70)%metallic_radius) - ptable(70)%e_conv(0:3) = (/12, 24, 20, 14/) - ptable(70)%eht_param(0:3) = (/-5.35_dp, -5.35_dp, -5.21_dp, & - -13.86_dp/) + ptable(70)%e_conv(0:3) = [12, 24, 20, 14] + ptable(70)%eht_param(0:3) = [-5.35_dp, -5.35_dp, -5.21_dp, & + -13.86_dp] ! Lutetium ptable(71)%symbol = 'Lu' @@ -925,8 +925,8 @@ CONTAINS ptable(71)%covalent_radius = 1.56_dp ptable(71)%metallic_radius = 1.738_dp ptable(71)%vdw_radius = scale2vdw(ptable(71)%metallic_radius) - ptable(71)%e_conv(0:3) = (/12, 24, 21, 14/) - ptable(71)%eht_param(0:3) = (/-6.05_dp, -6.05_dp, -5.12_dp, -22.40_dp/) + ptable(71)%e_conv(0:3) = [12, 24, 21, 14] + ptable(71)%eht_param(0:3) = [-6.05_dp, -6.05_dp, -5.12_dp, -22.40_dp] ! Hafnium ptable(72)%symbol = 'Hf' @@ -936,8 +936,8 @@ CONTAINS ptable(72)%covalent_radius = 1.44_dp ptable(72)%metallic_radius = 1.59_dp ptable(72)%vdw_radius = scale2vdw(ptable(72)%metallic_radius) - ptable(72)%e_conv(0:3) = (/12, 24, 22, 14/) - ptable(72)%eht_param(0:3) = (/z, z, z, z/) + ptable(72)%e_conv(0:3) = [12, 24, 22, 14] + ptable(72)%eht_param(0:3) = [z, z, z, z] ! Tantalum ptable(73)%symbol = 'Ta' @@ -947,8 +947,8 @@ CONTAINS ptable(73)%covalent_radius = 1.34_dp ptable(73)%metallic_radius = 1.46_dp ptable(73)%vdw_radius = scale2vdw(ptable(73)%metallic_radius) - ptable(73)%e_conv(0:3) = (/12, 24, 23, 14/) - ptable(73)%eht_param(0:3) = (/-10.10_dp, -6.86_dp, -12.10_dp, z/) + ptable(73)%e_conv(0:3) = [12, 24, 23, 14] + ptable(73)%eht_param(0:3) = [-10.10_dp, -6.86_dp, -12.10_dp, z] ! Tungsten ptable(74)%symbol = 'W ' @@ -958,8 +958,8 @@ CONTAINS ptable(74)%covalent_radius = 1.30_dp ptable(74)%metallic_radius = 1.39_dp ptable(74)%vdw_radius = scale2vdw(ptable(74)%metallic_radius) - ptable(74)%e_conv(0:3) = (/12, 24, 24, 14/) - ptable(74)%eht_param(0:3) = (/-8.26_dp, -5.17_dp, -10.37_dp, z/) + ptable(74)%e_conv(0:3) = [12, 24, 24, 14] + ptable(74)%eht_param(0:3) = [-8.26_dp, -5.17_dp, -10.37_dp, z] ! Rhenium ptable(75)%symbol = 'Re' @@ -969,8 +969,8 @@ CONTAINS ptable(75)%covalent_radius = 1.28_dp ptable(75)%metallic_radius = 1.37_dp ptable(75)%vdw_radius = scale2vdw(ptable(75)%metallic_radius) - ptable(75)%e_conv(0:3) = (/12, 24, 25, 14/) - ptable(75)%eht_param(0:3) = (/-9.36_dp, -5.96_dp, -12.66_dp, z/) + ptable(75)%e_conv(0:3) = [12, 24, 25, 14] + ptable(75)%eht_param(0:3) = [-9.36_dp, -5.96_dp, -12.66_dp, z] ! Osmium ptable(76)%symbol = 'Os' @@ -980,8 +980,8 @@ CONTAINS ptable(76)%covalent_radius = 1.26_dp ptable(76)%metallic_radius = 1.35_dp ptable(76)%vdw_radius = scale2vdw(ptable(76)%metallic_radius) - ptable(76)%e_conv(0:3) = (/12, 24, 26, 14/) - ptable(76)%eht_param(0:3) = (/-8.17_dp, -4.81_dp, -11.84_dp, z/) + ptable(76)%e_conv(0:3) = [12, 24, 26, 14] + ptable(76)%eht_param(0:3) = [-8.17_dp, -4.81_dp, -11.84_dp, z] ! Iridium ptable(77)%symbol = 'Ir' @@ -991,8 +991,8 @@ CONTAINS ptable(77)%covalent_radius = 1.27_dp ptable(77)%metallic_radius = 1.355_dp ptable(77)%vdw_radius = scale2vdw(ptable(77)%metallic_radius) - ptable(77)%e_conv(0:3) = (/12, 24, 27, 14/) - ptable(77)%eht_param(0:3) = (/-11.36_dp, -4.50_dp, -12.17_dp, z/) + ptable(77)%e_conv(0:3) = [12, 24, 27, 14] + ptable(77)%eht_param(0:3) = [-11.36_dp, -4.50_dp, -12.17_dp, z] ! Platinum ptable(78)%symbol = 'Pt' @@ -1002,8 +1002,8 @@ CONTAINS ptable(78)%covalent_radius = 1.30_dp ptable(78)%metallic_radius = 1.385_dp ptable(78)%vdw_radius = 1.75_dp ! [1] - ptable(78)%e_conv(0:3) = (/11, 24, 29, 14/) - ptable(78)%eht_param(0:3) = (/-9.077_dp, -5.475_dp, -12.59_dp, z/) + ptable(78)%e_conv(0:3) = [11, 24, 29, 14] + ptable(78)%eht_param(0:3) = [-9.077_dp, -5.475_dp, -12.59_dp, z] ! Gold ptable(79)%symbol = 'Au' @@ -1013,8 +1013,8 @@ CONTAINS ptable(79)%covalent_radius = 1.34_dp ptable(79)%metallic_radius = 1.44_dp ptable(79)%vdw_radius = 1.66_dp ! [1] - ptable(79)%e_conv(0:3) = (/11, 24, 30, 14/) - ptable(79)%eht_param(0:3) = (/-10.92_dp, -5.55_dp, -15.076_dp, z/) + ptable(79)%e_conv(0:3) = [11, 24, 30, 14] + ptable(79)%eht_param(0:3) = [-10.92_dp, -5.55_dp, -15.076_dp, z] ! Mercury ptable(80)%symbol = 'Hg' @@ -1024,8 +1024,8 @@ CONTAINS ptable(80)%covalent_radius = 1.49_dp ptable(80)%metallic_radius = 1.51_dp ptable(80)%vdw_radius = 1.55_dp ! [1] - ptable(80)%e_conv(0:3) = (/12, 24, 30, 14/) - ptable(80)%eht_param(0:3) = (/-13.68_dp, -8.47_dp, -17.50_dp, z/) + ptable(80)%e_conv(0:3) = [12, 24, 30, 14] + ptable(80)%eht_param(0:3) = [-13.68_dp, -8.47_dp, -17.50_dp, z] ! Thallium ptable(81)%symbol = 'Tl' @@ -1035,8 +1035,8 @@ CONTAINS ptable(81)%covalent_radius = 1.48_dp ptable(81)%metallic_radius = 1.70_dp ptable(81)%vdw_radius = 1.96_dp ! [1] - ptable(81)%e_conv(0:3) = (/12, 25, 30, 14/) - ptable(81)%eht_param(0:3) = (/-11.60_dp, -5.80_dp, z, z/) + ptable(81)%e_conv(0:3) = [12, 25, 30, 14] + ptable(81)%eht_param(0:3) = [-11.60_dp, -5.80_dp, z, z] ! Lead ptable(82)%symbol = 'Pb' @@ -1046,8 +1046,8 @@ CONTAINS ptable(82)%covalent_radius = 1.47_dp ptable(82)%metallic_radius = z ptable(82)%vdw_radius = 2.02_dp ! [1] - ptable(82)%e_conv(0:3) = (/12, 26, 30, 14/) - ptable(82)%eht_param(0:3) = (/-15.70_dp, -8.00_dp, z, z/) + ptable(82)%e_conv(0:3) = [12, 26, 30, 14] + ptable(82)%eht_param(0:3) = [-15.70_dp, -8.00_dp, z, z] ! Bismuth ptable(83)%symbol = 'Bi' @@ -1057,8 +1057,8 @@ CONTAINS ptable(83)%covalent_radius = 1.46_dp ptable(83)%metallic_radius = z ptable(83)%vdw_radius = 2.07_dp ! [3] - ptable(83)%e_conv(0:3) = (/12, 27, 30, 14/) - ptable(83)%eht_param(0:3) = (/-15.19_dp, -7.79_dp, z, z/) + ptable(83)%e_conv(0:3) = [12, 27, 30, 14] + ptable(83)%eht_param(0:3) = [-15.19_dp, -7.79_dp, z, z] ! Polonium ptable(84)%symbol = 'Po' @@ -1068,8 +1068,8 @@ CONTAINS ptable(84)%covalent_radius = 1.46_dp ptable(84)%metallic_radius = z ptable(84)%vdw_radius = 1.97_dp ! [3] - ptable(84)%e_conv(0:3) = (/12, 28, 30, 14/) - ptable(84)%eht_param(0:3) = (/z, z, z, z/) + ptable(84)%e_conv(0:3) = [12, 28, 30, 14] + ptable(84)%eht_param(0:3) = [z, z, z, z] ! Astatine ptable(85)%symbol = 'At' @@ -1079,8 +1079,8 @@ CONTAINS ptable(85)%covalent_radius = 1.45_dp ptable(85)%metallic_radius = z ptable(85)%vdw_radius = 2.02_dp ! [3] - ptable(85)%e_conv(0:3) = (/12, 29, 30, 14/) - ptable(85)%eht_param(0:3) = (/z, z, z, z/) + ptable(85)%e_conv(0:3) = [12, 29, 30, 14] + ptable(85)%eht_param(0:3) = [z, z, z, z] ! Radon ptable(86)%symbol = 'Rn' @@ -1090,8 +1090,8 @@ CONTAINS ptable(86)%covalent_radius = 1.50_dp ptable(86)%metallic_radius = z ptable(86)%vdw_radius = 2.20_dp ! [3] - ptable(86)%e_conv(0:3) = (/12, 30, 30, 14/) - ptable(86)%eht_param(0:3) = (/z, z, z, z/) + ptable(86)%e_conv(0:3) = [12, 30, 30, 14] + ptable(86)%eht_param(0:3) = [z, z, z, z] ! Francium ptable(87)%symbol = 'Fr' @@ -1101,8 +1101,8 @@ CONTAINS ptable(87)%covalent_radius = 1.50_dp ptable(87)%metallic_radius = z ptable(87)%vdw_radius = 3.48_dp ! [3] - ptable(87)%e_conv(0:3) = (/13, 30, 30, 14/) - ptable(87)%eht_param(0:3) = (/z, z, z, z/) + ptable(87)%e_conv(0:3) = [13, 30, 30, 14] + ptable(87)%eht_param(0:3) = [z, z, z, z] ! Radium ptable(88)%symbol = 'Ra' @@ -1112,8 +1112,8 @@ CONTAINS ptable(88)%covalent_radius = 1.90_dp ptable(88)%metallic_radius = z ptable(88)%vdw_radius = 2.83_dp ! [3] - ptable(88)%e_conv(0:3) = (/14, 30, 30, 14/) - ptable(88)%eht_param(0:3) = (/z, z, z, z/) + ptable(88)%e_conv(0:3) = [14, 30, 30, 14] + ptable(88)%eht_param(0:3) = [z, z, z, z] ! Actinium ptable(89)%symbol = 'Ac' @@ -1123,8 +1123,8 @@ CONTAINS ptable(89)%covalent_radius = 1.88_dp ptable(89)%metallic_radius = z ptable(89)%vdw_radius = 2.00_dp - ptable(89)%e_conv(0:3) = (/14, 30, 31, 14/) - ptable(89)%eht_param(0:3) = (/z, z, z, z/) + ptable(89)%e_conv(0:3) = [14, 30, 31, 14] + ptable(89)%eht_param(0:3) = [z, z, z, z] ! Thorium ptable(90)%symbol = 'Th' @@ -1134,8 +1134,8 @@ CONTAINS ptable(90)%covalent_radius = 1.65_dp ptable(90)%metallic_radius = 1.79_dp ptable(90)%vdw_radius = 2.00_dp - ptable(90)%e_conv(0:3) = (/14, 30, 32, 14/) - ptable(90)%eht_param(0:3) = (/-5.39_dp, -5.39_dp, -10.11_dp, -9.64_dp/) + ptable(90)%e_conv(0:3) = [14, 30, 32, 14] + ptable(90)%eht_param(0:3) = [-5.39_dp, -5.39_dp, -10.11_dp, -9.64_dp] ! Proctactinium ptable(91)%symbol = 'Pa' @@ -1145,8 +1145,8 @@ CONTAINS ptable(91)%covalent_radius = 1.61_dp ptable(91)%metallic_radius = 1.63_dp ptable(91)%vdw_radius = scale2vdw(ptable(91)%metallic_radius) - ptable(91)%e_conv(0:3) = (/14, 30, 31, 16/) - ptable(91)%eht_param(0:3) = (/z, z, z, z/) + ptable(91)%e_conv(0:3) = [14, 30, 31, 16] + ptable(91)%eht_param(0:3) = [z, z, z, z] ! Uranium ptable(92)%symbol = 'U ' @@ -1156,8 +1156,8 @@ CONTAINS ptable(92)%covalent_radius = 1.42_dp ptable(92)%metallic_radius = 1.56_dp ptable(92)%vdw_radius = 1.86_dp ! [1] - ptable(92)%e_conv(0:3) = (/14, 30, 31, 17/) - ptable(92)%eht_param(0:3) = (/-5.50_dp, -5.50_dp, -9.19_dp, -10.62_dp/) + ptable(92)%e_conv(0:3) = [14, 30, 31, 17] + ptable(92)%eht_param(0:3) = [-5.50_dp, -5.50_dp, -9.19_dp, -10.62_dp] ! Neptunium ptable(93)%symbol = 'Np' @@ -1167,8 +1167,8 @@ CONTAINS ptable(93)%covalent_radius = 1.55_dp ptable(93)%metallic_radius = 1.55_dp ptable(93)%vdw_radius = scale2vdw(ptable(93)%metallic_radius) - ptable(93)%e_conv(0:3) = (/14, 30, 31, 18/) - ptable(93)%eht_param(0:3) = (/z, z, z, z/) + ptable(93)%e_conv(0:3) = [14, 30, 31, 18] + ptable(93)%eht_param(0:3) = [z, z, z, z] ! Plutonium ptable(94)%symbol = 'Pu' @@ -1178,8 +1178,8 @@ CONTAINS ptable(94)%covalent_radius = 1.53_dp ptable(94)%metallic_radius = 1.59_dp ptable(94)%vdw_radius = scale2vdw(ptable(94)%metallic_radius) - ptable(94)%e_conv(0:3) = (/14, 30, 30, 20/) - ptable(94)%eht_param(0:3) = (/z, z, z, z/) + ptable(94)%e_conv(0:3) = [14, 30, 30, 20] + ptable(94)%eht_param(0:3) = [z, z, z, z] ! Americum ptable(95)%symbol = 'Am' @@ -1189,8 +1189,8 @@ CONTAINS ptable(95)%covalent_radius = 1.51_dp ptable(95)%metallic_radius = 1.73_dp ptable(95)%vdw_radius = scale2vdw(ptable(95)%metallic_radius) - ptable(95)%e_conv(0:3) = (/14, 30, 30, 21/) - ptable(95)%eht_param(0:3) = (/z, z, z, z/) + ptable(95)%e_conv(0:3) = [14, 30, 30, 21] + ptable(95)%eht_param(0:3) = [z, z, z, z] ! Curium ptable(96)%symbol = 'Cm' @@ -1200,8 +1200,8 @@ CONTAINS ptable(96)%covalent_radius = 0.99_dp ! this value looks strange ptable(96)%metallic_radius = 1.74_dp ptable(96)%vdw_radius = scale2vdw(ptable(96)%metallic_radius) - ptable(96)%e_conv(0:3) = (/14, 30, 31, 21/) - ptable(96)%eht_param(0:3) = (/z, z, z, z/) + ptable(96)%e_conv(0:3) = [14, 30, 31, 21] + ptable(96)%eht_param(0:3) = [z, z, z, z] ! Berkelium ptable(97)%symbol = 'Bk' @@ -1211,8 +1211,8 @@ CONTAINS ptable(97)%covalent_radius = 1.54_dp ptable(97)%metallic_radius = 1.70_dp ptable(97)%vdw_radius = scale2vdw(ptable(97)%metallic_radius) - ptable(97)%e_conv(0:3) = (/14, 30, 30, 23/) - ptable(97)%eht_param(0:3) = (/z, z, z, z/) + ptable(97)%e_conv(0:3) = [14, 30, 30, 23] + ptable(97)%eht_param(0:3) = [z, z, z, z] ! Californium ptable(98)%symbol = 'Cf' @@ -1222,8 +1222,8 @@ CONTAINS ptable(98)%covalent_radius = 1.83_dp ptable(98)%metallic_radius = 1.86_dp ptable(98)%vdw_radius = scale2vdw(ptable(98)%metallic_radius) - ptable(98)%e_conv(0:3) = (/14, 30, 30, 24/) - ptable(98)%eht_param(0:3) = (/z, z, z, z/) + ptable(98)%e_conv(0:3) = [14, 30, 30, 24] + ptable(98)%eht_param(0:3) = [z, z, z, z] ! Einsteinium ptable(99)%symbol = 'Es' @@ -1233,8 +1233,8 @@ CONTAINS ptable(99)%covalent_radius = 1.50_dp ptable(99)%metallic_radius = 1.86_dp ptable(99)%vdw_radius = scale2vdw(ptable(99)%metallic_radius) - ptable(99)%e_conv(0:3) = (/14, 30, 30, 25/) - ptable(99)%eht_param(0:3) = (/z, z, z, z/) + ptable(99)%e_conv(0:3) = [14, 30, 30, 25] + ptable(99)%eht_param(0:3) = [z, z, z, z] ! Fermium ptable(100)%symbol = 'Fm' @@ -1244,8 +1244,8 @@ CONTAINS ptable(100)%covalent_radius = 1.50_dp ptable(100)%metallic_radius = z ptable(100)%vdw_radius = 2.00_dp - ptable(100)%e_conv(0:3) = (/14, 30, 30, 26/) - ptable(100)%eht_param(0:3) = (/z, z, z, z/) + ptable(100)%e_conv(0:3) = [14, 30, 30, 26] + ptable(100)%eht_param(0:3) = [z, z, z, z] ! Mendelevium ptable(101)%symbol = 'Md' @@ -1255,8 +1255,8 @@ CONTAINS ptable(101)%covalent_radius = 1.50_dp ptable(101)%metallic_radius = z ptable(101)%vdw_radius = 2.00_dp - ptable(101)%e_conv(0:3) = (/14, 30, 30, 27/) - ptable(101)%eht_param(0:3) = (/z, z, z, z/) + ptable(101)%e_conv(0:3) = [14, 30, 30, 27] + ptable(101)%eht_param(0:3) = [z, z, z, z] ! Nobelium ptable(102)%symbol = 'No' @@ -1266,8 +1266,8 @@ CONTAINS ptable(102)%covalent_radius = 1.50_dp ptable(102)%metallic_radius = z ptable(102)%vdw_radius = 2.00_dp - ptable(102)%e_conv(0:3) = (/14, 30, 30, 28/) - ptable(102)%eht_param(0:3) = (/z, z, z, z/) + ptable(102)%e_conv(0:3) = [14, 30, 30, 28] + ptable(102)%eht_param(0:3) = [z, z, z, z] ! Lawrencium ptable(103)%symbol = 'Lr' @@ -1277,8 +1277,8 @@ CONTAINS ptable(103)%covalent_radius = 1.50_dp ptable(103)%metallic_radius = z ptable(103)%vdw_radius = 2.00_dp - ptable(103)%e_conv(0:3) = (/14, 31, 30, 28/) - ptable(103)%eht_param(0:3) = (/z, z, z, z/) + ptable(103)%e_conv(0:3) = [14, 31, 30, 28] + ptable(103)%eht_param(0:3) = [z, z, z, z] ! Rutherfordium ptable(104)%symbol = 'Rf' @@ -1288,8 +1288,8 @@ CONTAINS ptable(104)%covalent_radius = 1.50_dp ptable(104)%metallic_radius = z ptable(104)%vdw_radius = 2.00_dp - ptable(104)%e_conv(0:3) = (/14, 30, 32, 28/) - ptable(104)%eht_param(0:3) = (/z, z, z, z/) + ptable(104)%e_conv(0:3) = [14, 30, 32, 28] + ptable(104)%eht_param(0:3) = [z, z, z, z] ! Dubnium ptable(105)%symbol = 'Db' @@ -1299,8 +1299,8 @@ CONTAINS ptable(105)%covalent_radius = 1.50_dp ptable(105)%metallic_radius = z ptable(105)%vdw_radius = 2.00_dp - ptable(105)%e_conv(0:3) = (/14, 30, 33, 28/) - ptable(105)%eht_param(0:3) = (/z, z, z, z/) + ptable(105)%e_conv(0:3) = [14, 30, 33, 28] + ptable(105)%eht_param(0:3) = [z, z, z, z] ! Seaborgium ptable(106)%symbol = 'Sg' @@ -1310,8 +1310,8 @@ CONTAINS ptable(106)%covalent_radius = 1.50_dp ptable(106)%metallic_radius = z ptable(106)%vdw_radius = 2.00_dp - ptable(106)%e_conv(0:3) = (/14, 30, 34, 28/) - ptable(106)%eht_param(0:3) = (/z, z, z, z/) + ptable(106)%e_conv(0:3) = [14, 30, 34, 28] + ptable(106)%eht_param(0:3) = [z, z, z, z] ! Bohrium ptable(107)%symbol = 'Bh' @@ -1321,8 +1321,8 @@ CONTAINS ptable(107)%covalent_radius = 1.50_dp ptable(107)%metallic_radius = z ptable(107)%vdw_radius = 2.00_dp - ptable(107)%e_conv(0:3) = (/14, 30, 35, 28/) - ptable(107)%eht_param(0:3) = (/z, z, z, z/) + ptable(107)%e_conv(0:3) = [14, 30, 35, 28] + ptable(107)%eht_param(0:3) = [z, z, z, z] ! Hassium ptable(108)%symbol = 'Hs' @@ -1332,8 +1332,8 @@ CONTAINS ptable(108)%covalent_radius = 1.50_dp ptable(108)%metallic_radius = z ptable(108)%vdw_radius = 2.00_dp - ptable(108)%e_conv(0:3) = (/14, 30, 36, 28/) - ptable(108)%eht_param(0:3) = (/z, z, z, z/) + ptable(108)%e_conv(0:3) = [14, 30, 36, 28] + ptable(108)%eht_param(0:3) = [z, z, z, z] ! Meitnerium ptable(109)%symbol = 'Mt' @@ -1343,8 +1343,8 @@ CONTAINS ptable(109)%covalent_radius = 1.50_dp ptable(109)%metallic_radius = z ptable(109)%vdw_radius = 2.00_dp - ptable(109)%e_conv(0:3) = (/14, 30, 37, 28/) - ptable(109)%eht_param(0:3) = (/z, z, z, z/) + ptable(109)%e_conv(0:3) = [14, 30, 37, 28] + ptable(109)%eht_param(0:3) = [z, z, z, z] ! Darmstadtium ptable(110)%symbol = 'Ds' @@ -1354,8 +1354,8 @@ CONTAINS ptable(110)%covalent_radius = 1.50_dp ptable(110)%metallic_radius = z ptable(110)%vdw_radius = 2.00_dp - ptable(110)%e_conv(0:3) = (/14, 30, 38, 28/) - ptable(110)%eht_param(0:3) = (/z, z, z, z/) + ptable(110)%e_conv(0:3) = [14, 30, 38, 28] + ptable(110)%eht_param(0:3) = [z, z, z, z] ! Roentgenium ptable(111)%symbol = 'Rg' @@ -1365,8 +1365,8 @@ CONTAINS ptable(111)%covalent_radius = 1.50_dp ptable(111)%metallic_radius = z ptable(111)%vdw_radius = 2.00_dp - ptable(111)%e_conv(0:3) = (/14, 30, 39, 28/) - ptable(111)%eht_param(0:3) = (/z, z, z, z/) + ptable(111)%e_conv(0:3) = [14, 30, 39, 28] + ptable(111)%eht_param(0:3) = [z, z, z, z] ! Copernicium ptable(112)%symbol = 'Cn' @@ -1376,8 +1376,8 @@ CONTAINS ptable(112)%covalent_radius = 1.50_dp ptable(112)%metallic_radius = z ptable(112)%vdw_radius = 2.00_dp - ptable(112)%e_conv(0:3) = (/14, 30, 40, 28/) - ptable(112)%eht_param(0:3) = (/z, z, z, z/) + ptable(112)%e_conv(0:3) = [14, 30, 40, 28] + ptable(112)%eht_param(0:3) = [z, z, z, z] ! Nihonium ptable(113)%symbol = 'Nh' @@ -1387,8 +1387,8 @@ CONTAINS ptable(113)%covalent_radius = 1.50_dp ptable(113)%metallic_radius = z ptable(113)%vdw_radius = 2.00_dp - ptable(113)%e_conv(0:3) = (/14, 31, 40, 28/) - ptable(113)%eht_param(0:3) = (/z, z, z, z/) + ptable(113)%e_conv(0:3) = [14, 31, 40, 28] + ptable(113)%eht_param(0:3) = [z, z, z, z] ! Flerovium ptable(114)%symbol = 'Fl' @@ -1398,8 +1398,8 @@ CONTAINS ptable(114)%covalent_radius = 1.50_dp ptable(114)%metallic_radius = z ptable(114)%vdw_radius = 2.00_dp - ptable(114)%e_conv(0:3) = (/14, 32, 40, 28/) - ptable(114)%eht_param(0:3) = (/z, z, z, z/) + ptable(114)%e_conv(0:3) = [14, 32, 40, 28] + ptable(114)%eht_param(0:3) = [z, z, z, z] ! Moscovium ptable(115)%symbol = 'Mc' @@ -1409,8 +1409,8 @@ CONTAINS ptable(115)%covalent_radius = 1.50_dp ptable(115)%metallic_radius = z ptable(115)%vdw_radius = 2.00_dp - ptable(115)%e_conv(0:3) = (/14, 33, 40, 28/) - ptable(115)%eht_param(0:3) = (/z, z, z, z/) + ptable(115)%e_conv(0:3) = [14, 33, 40, 28] + ptable(115)%eht_param(0:3) = [z, z, z, z] ! Livermorium ptable(116)%symbol = 'Lv' @@ -1420,8 +1420,8 @@ CONTAINS ptable(116)%covalent_radius = 1.50_dp ptable(116)%metallic_radius = z ptable(116)%vdw_radius = 2.00_dp - ptable(116)%e_conv(0:3) = (/14, 34, 40, 28/) - ptable(116)%eht_param(0:3) = (/z, z, z, z/) + ptable(116)%e_conv(0:3) = [14, 34, 40, 28] + ptable(116)%eht_param(0:3) = [z, z, z, z] ! Tennessine ptable(117)%symbol = 'Ts' @@ -1431,8 +1431,8 @@ CONTAINS ptable(117)%covalent_radius = 1.50_dp ptable(117)%metallic_radius = z ptable(117)%vdw_radius = 2.00_dp - ptable(117)%e_conv(0:3) = (/14, 35, 40, 28/) - ptable(117)%eht_param(0:3) = (/z, z, z, z/) + ptable(117)%e_conv(0:3) = [14, 35, 40, 28] + ptable(117)%eht_param(0:3) = [z, z, z, z] ! Oganesson ptable(118)%symbol = 'Og' @@ -1442,8 +1442,8 @@ CONTAINS ptable(118)%covalent_radius = 1.50_dp ptable(118)%metallic_radius = z ptable(118)%vdw_radius = 2.00_dp - ptable(118)%e_conv(0:3) = (/14, 36, 40, 28/) - ptable(118)%eht_param(0:3) = (/z, z, z, z/) + ptable(118)%e_conv(0:3) = [14, 36, 40, 28] + ptable(118)%eht_param(0:3) = [z, z, z, z] ! Initialize heat of formation CALL init_eheat diff --git a/src/common/timings.F b/src/common/timings.F index 047512accb..1607b9b700 100644 --- a/src/common/timings.F +++ b/src/common/timings.F @@ -348,7 +348,7 @@ CONTAINS prev_stat%excl_energy_accu = prev_stat%excl_energy_accu - en_elapsed !update callgraph - routine_tuple = (/prev_cs_entry%routine_id, routine_id/) + routine_tuple = [prev_cs_entry%routine_id, routine_id] c_stat => callgraph_get(timer_env%callgraph, routine_tuple, default_value=Null(c_stat)) IF (.NOT. ASSOCIATED(c_stat)) THEN ALLOCATE (c_stat) diff --git a/src/common/timings_report.F b/src/common/timings_report.F index 191ab895b0..da77368901 100644 --- a/src/common/timings_report.F +++ b/src/common/timings_report.F @@ -184,7 +184,7 @@ CONTAINS CALL para_env%sum(r_report%sum_stackdepth) ! get value and rank of the maximum inclusive cost - dbuf = (/r_report%max_icost, REAL(para_env%mepos, KIND=dp)/) + dbuf = [r_report%max_icost, REAL(para_env%mepos, KIND=dp)] CALL para_env%maxloc(dbuf) r_report%max_icost = dbuf(1) r_report%max_irank = INT(dbuf(2)) @@ -192,7 +192,7 @@ CONTAINS CALL para_env%sum(r_report%sum_icost) ! get value and rank of the maximum exclusive cost - dbuf = (/r_report%max_ecost, REAL(para_env%mepos, KIND=dp)/) + dbuf = [r_report%max_ecost, REAL(para_env%mepos, KIND=dp)] CALL para_env%maxloc(dbuf) r_report%max_ecost = dbuf(1) r_report%max_erank = INT(dbuf(2)) diff --git a/src/commutator_rpnl.F b/src/commutator_rpnl.F index 28aa47fc84..297e2a43af 100644 --- a/src/commutator_rpnl.F +++ b/src/commutator_rpnl.F @@ -272,7 +272,7 @@ CONTAINS CALL overlap(la_max(iset), la_min(iset), npgfa(iset), rpgfa(:, iset), zeta(:, iset), & lc_max, lc_min, 1, rprjc, zetc, rac, dac, sab(:, :, 1), 0, .FALSE., ai_work, ldai) CALL moment(la_max(iset), npgfa(iset), zeta(:, iset), rpgfa(:, iset), la_min(iset), & - lc_max, 1, zetc, rprjc, 1, rac, (/0._dp, 0._dp, 0._dp/), sab(:, :, 2:4)) + lc_max, 1, zetc, rprjc, 1, rac, [0._dp, 0._dp, 0._dp], sab(:, :, 2:4)) ! *** Transformation step projector functions (cartesian->spherical) *** DO i = 1, maxder CALL dgemm("N", "N", ncoa, nprjc, ncoc, 1.0_dp, sab(1, 1, i), ldsab, & diff --git a/src/core_ppnl.F b/src/core_ppnl.F index e6fbc29e0b..473fbd7d38 100644 --- a/src/core_ppnl.F +++ b/src/core_ppnl.F @@ -411,7 +411,7 @@ CONTAINS ! Calculate the primitive angular momentum integrals needed for spin-orbit coupling lab = 0.0_dp CALL angmom(la_max(iset), npgfa(iset), zeta(:, iset), rpgfa(:, iset), la_min(iset), & - lc_max, 1, zetc, rprjc, -rac, (/0._dp, 0._dp, 0._dp/), lab) + lc_max, 1, zetc, rprjc, -rac, [0._dp, 0._dp, 0._dp], lab) DO i_dim = 1, 3 work_l(1:na, prjc:prjc + nb - 1, i_dim) = & MATMUL(lab(1:na, 1:np, i_dim), cprj(1:np, prjc:prjc + nb - 1)) diff --git a/src/cp2k_debug.F b/src/cp2k_debug.F index 7de9f9e201..e4ffa1381e 100644 --- a/src/cp2k_debug.F +++ b/src/cp2k_debug.F @@ -417,7 +417,7 @@ CONTAINS IF (debug_dipole) THEN IF (force_env%in_use == use_qs_force) THEN CALL get_qs_env(force_env%qs_env, dft_control=dft_control) - poldir = (/0.0_dp, 0.0_dp, 1.0_dp/) + poldir = [0.0_dp, 0.0_dp, 1.0_dp] amplitude = 0.0_dp CALL set_efield(dft_control, amplitude, poldir) CALL force_env_calc_energy_force(force_env, calc_force=.TRUE.) @@ -491,7 +491,7 @@ CONTAINS IF (debug_polar) THEN IF (force_env%in_use == use_qs_force) THEN CALL get_qs_env(force_env%qs_env, dft_control=dft_control) - poldir = (/0.0_dp, 0.0_dp, 1.0_dp/) + poldir = [0.0_dp, 0.0_dp, 1.0_dp] amplitude = 0.0_dp CALL set_efield(dft_control, amplitude, poldir) CALL force_env_calc_energy_force(force_env, calc_force=.FALSE.) @@ -499,7 +499,7 @@ CONTAINS description = "[POLAR]" IF (test_for_result(results, description=description)) THEN CALL get_results(results, description=description, values=pvals) - polar_analytic(1:3, 1:3) = RESHAPE(pvals(1:9), (/3, 3/)) + polar_analytic(1:3, 1:3) = RESHAPE(pvals(1:9), [3, 3]) ELSE CALL cp_warn(__LOCATION__, "Debug of polarizabilities needs PROPERTIES/LINRES/POLAR section enabled") CPABORT("DEBUG") diff --git a/src/cp_dbcsr_cp2k_link.F b/src/cp_dbcsr_cp2k_link.F index 2aca3d51ef..a2884ae40c 100644 --- a/src/cp_dbcsr_cp2k_link.F +++ b/src/cp_dbcsr_cp2k_link.F @@ -99,7 +99,7 @@ CONTAINS CALL section_create(section, __LOCATION__, name="DBCSR", & description="Configuration options for the DBCSR library.", & n_keywords=1, n_subsections=0, repeats=.FALSE., & - citations=(/Borstnik2014, Schuett2016/)) + citations=[Borstnik2014, Schuett2016]) NULLIFY (keyword) @@ -117,15 +117,15 @@ CONTAINS usage="mm_driver blas", & default_i_val=mm_driver_auto, & enum_c_vals=s2a("AUTO", "BLAS", "MATMUL", "SMM", "XSMM"), & - enum_i_vals=(/mm_driver_auto, mm_driver_blas, mm_driver_matmul, mm_driver_smm, & - mm_driver_xsmm/), & + enum_i_vals=[mm_driver_auto, mm_driver_blas, mm_driver_matmul, mm_driver_smm, & + mm_driver_xsmm], & enum_desc=s2a("Choose automatically the best available driver", & "BLAS (requires the BLAS library at link time)", & "Fortran MATMUL", & "Library optimised for Small Matrix Multiplies "// & "(requires the SMM library at link time)", & "LIBXSMM"), & - citations=(/Heinecke2016/)) + citations=[Heinecke2016]) CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) diff --git a/src/cp_dbcsr_output.F b/src/cp_dbcsr_output.F index 14736c628b..ee7e379997 100644 --- a/src/cp_dbcsr_output.F +++ b/src/cp_dbcsr_output.F @@ -640,7 +640,7 @@ CONTAINS nelement_max = nelement(mype) CALL para_env%sum(nblock_sum) CALL para_env%sum(nelement_sum) - tmp = (/nblock_max, nelement_max/) + tmp = [nblock_max, nelement_max] CALL para_env%max(tmp) nblock_max = tmp(1); nelement_max = tmp(2) END IF diff --git a/src/cp_ddapc_forces.F b/src/cp_ddapc_forces.F index 4dcc7fd795..0157f95559 100644 --- a/src/cp_ddapc_forces.F +++ b/src/cp_ddapc_forces.F @@ -131,7 +131,7 @@ CONTAINS d_el = 0.0_dp fac = 1.e0_dp/cell%deth fac3 = fac/8.0_dp - fvec = twopi/(/cell%hmat(1, 1), cell%hmat(2, 2), cell%hmat(3, 3)/) + fvec = twopi/[cell%hmat(1, 1), cell%hmat(2, 2), cell%hmat(3, 3)] ! DO iparticle1 = 1, SIZE(particle_set) !NB parallelization @@ -192,7 +192,7 @@ CONTAINS DO k3 = -nmax3, nmax3 IF (k1 == 0 .AND. k2 == 0 .AND. k3 == 0) CYCLE fs = 2.0_dp; IF (k1 == 0) fs = 1.0_dp - gvec = fvec*(/REAL(k1, KIND=dp), REAL(k2, KIND=dp), REAL(k3, KIND=dp)/) + gvec = fvec*[REAL(k1, KIND=dp), REAL(k2, KIND=dp), REAL(k3, KIND=dp)] gsq = DOT_PRODUCT(gvec, gvec) gsqi = fs/gsq t1 = fac*gsqi*EXP(-galpha*gsq) diff --git a/src/cp_ddapc_methods.F b/src/cp_ddapc_methods.F index a1e62c8b9c..96a5d40741 100644 --- a/src/cp_ddapc_methods.F +++ b/src/cp_ddapc_methods.F @@ -672,7 +672,7 @@ CONTAINS rmax3 = CEILING(rcut/cell%hmat(3, 3)) fac = 1.e0_dp/cell%deth fac3 = fac*pi - fvec = twopi/(/cell%hmat(1, 1), cell%hmat(2, 2), cell%hmat(3, 3)/) + fvec = twopi/[cell%hmat(1, 1), cell%hmat(2, 2), cell%hmat(3, 3)] ew_neut = -fac*pi/alpha**2 ! ewmdim = SIZE(particle_set)*(SIZE(particle_set) + 1)/2 @@ -734,7 +734,7 @@ CONTAINS DO k3 = -nmax3, nmax3 IF (k1 == 0 .AND. k2 == 0 .AND. k3 == 0) CYCLE fs = 2.0_dp; IF (k1 == 0) fs = 1.0_dp - gvec = fvec*(/REAL(k1, KIND=dp), REAL(k2, KIND=dp), REAL(k3, KIND=dp)/) + gvec = fvec*[REAL(k1, KIND=dp), REAL(k2, KIND=dp), REAL(k3, KIND=dp)] gsq = DOT_PRODUCT(gvec, gvec) gsqi = fs/gsq t1 = fac*gsqi*EXP(-galpha*gsq) diff --git a/src/cp_ddapc_types.F b/src/cp_ddapc_types.F index e046fe3034..ee5a457a00 100644 --- a/src/cp_ddapc_types.F +++ b/src/cp_ddapc_types.F @@ -369,7 +369,7 @@ CONTAINS nmax2 = NINT(0.25_dp + hmat(2, 2)*alpha*tol1/pi) nmax3 = NINT(0.25_dp + hmat(3, 3)*alpha*tol1/pi) fac = 1.e0_dp/deth - fvec = 2.0_dp*pi/(/hmat(1, 1), hmat(2, 2), hmat(3, 3)/) + fvec = 2.0_dp*pi/[hmat(1, 1), hmat(2, 2), hmat(3, 3)] ndim = (nmax1 + 1)*(2*nmax2 + 1)*(2*nmax3 + 1) - 1 ALLOCATE (LG(ndim)) ALLOCATE (gx(ndim)) diff --git a/src/cp_eri_mme_interface.F b/src/cp_eri_mme_interface.F index 50ef14f007..f6ee3bc6c8 100644 --- a/src/cp_eri_mme_interface.F +++ b/src/cp_eri_mme_interface.F @@ -685,7 +685,7 @@ CONTAINS CALL keyword_create(keyword, __LOCATION__, name="POTENTIAL", & description="Operator to test", & default_i_val=eri_mme_coulomb, & - enum_i_vals=(/eri_mme_coulomb, eri_mme_yukawa, eri_mme_longrange/), & + enum_i_vals=[eri_mme_coulomb, eri_mme_yukawa, eri_mme_longrange], & enum_c_vals=s2a("COULOMB", "YUKAWA", "LONGRANGE"), & enum_desc=s2a("1/r", "exp(-a*r)/r", "erf(a*r)/r")) CALL section_add_keyword(section, keyword) diff --git a/src/cp_subsys_methods.F b/src/cp_subsys_methods.F index 830e5f1631..1499e051d5 100644 --- a/src/cp_subsys_methods.F +++ b/src/cp_subsys_methods.F @@ -142,7 +142,7 @@ CONTAINS IF (SIZE(seed_vals) == 1) THEN subsys%seed(:, :) = REAL(seed_vals(1), KIND=dp) ELSE IF (SIZE(seed_vals) == 6) THEN - subsys%seed(1:3, 1:2) = RESHAPE(REAL(seed_vals(:), KIND=dp), (/3, 2/)) + subsys%seed(1:3, 1:2) = RESHAPE(REAL(seed_vals(:), KIND=dp), [3, 2]) ELSE CPABORT("Supply exactly 1 or 6 arguments for SEED in &SUBSYS only!") END IF diff --git a/src/dbm/dbm_api.F b/src/dbm/dbm_api.F index 36b94df0c1..fadb38de7e 100644 --- a/src/dbm/dbm_api.F +++ b/src/dbm/dbm_api.F @@ -210,7 +210,7 @@ CONTAINS CYCLE END IF - CALL C_F_POINTER(block_c, block, shape=(/row_size, col_size/)) + CALL C_F_POINTER(block_c, block, shape=[row_size, col_size]) DO i = 1, row_size DO j = 1, col_size rel_diff = ABS(block(i, j) - block_dbcsr(i, j))/MAX(1.0_dp, ABS(block_dbcsr(i, j))) @@ -468,7 +468,7 @@ CONTAINS CALL dbm_get_block_p_c(matrix=matrix%c_ptr, row=row - 1, col=col - 1, & block=block_c, row_size=my_row_size, col_size=my_col_size) IF (C_ASSOCIATED(block_c)) THEN - CALL C_F_POINTER(block_c, block, shape=(/my_row_size, my_col_size/)) + CALL C_F_POINTER(block_c, block, shape=[my_row_size, my_col_size]) ELSE NULLIFY (block) ! block not found END IF @@ -931,7 +931,7 @@ CONTAINS row_size=my_row_size, col_size=my_col_size) CPASSERT(C_ASSOCIATED(block_c)) - IF (PRESENT(block)) CALL C_F_POINTER(block_c, block, shape=(/my_row_size, my_col_size/)) + IF (PRESENT(block)) CALL C_F_POINTER(block_c, block, shape=[my_row_size, my_col_size]) row = row0 + 1 column = col0 + 1 IF (PRESENT(row_size)) row_size = my_row_size @@ -1036,7 +1036,7 @@ CONTAINS name_c = dbm_get_name_c(matrix%c_ptr) - CALL C_F_POINTER(name_c, name_f, shape=(/default_string_length/)) + CALL C_F_POINTER(name_c, name_f, shape=[default_string_length]) res = "" DO i = 1, default_string_length @@ -1115,7 +1115,7 @@ CONTAINS END INTERFACE CALL dbm_get_row_sizes_c(matrix%c_ptr, nrows, row_sizes) - CALL C_F_POINTER(row_sizes, res, shape=(/nrows/)) + CALL C_F_POINTER(row_sizes, res, shape=[nrows]) ! TODO: maybe return an ALLOCATABLE END FUNCTION dbm_get_row_block_sizes @@ -1142,7 +1142,7 @@ CONTAINS END INTERFACE CALL dbm_get_col_sizes_c(matrix%c_ptr, ncols, col_sizes) - CALL C_F_POINTER(col_sizes, res, shape=(/ncols/)) + CALL C_F_POINTER(col_sizes, res, shape=[ncols]) ! TODO: maybe return an ALLOCATABLE END FUNCTION dbm_get_col_block_sizes @@ -1171,7 +1171,7 @@ CONTAINS END INTERFACE CALL dbm_get_local_rows_c(matrix%c_ptr, nlocal_rows, local_rows_c) - CALL C_F_POINTER(local_rows_c, local_rows_ptr, shape=(/nlocal_rows/)) + CALL C_F_POINTER(local_rows_c, local_rows_ptr, shape=[nlocal_rows]) ALLOCATE (local_rows(nlocal_rows)) local_rows(:) = local_rows_ptr(:) + 1 @@ -1208,7 +1208,7 @@ CONTAINS END INTERFACE CALL dbm_get_local_cols_c(matrix%c_ptr, nlocal_cols, local_cols_c) - CALL C_F_POINTER(local_cols_c, local_cols_ptr, shape=(/nlocal_cols/)) + CALL C_F_POINTER(local_cols_c, local_cols_ptr, shape=[nlocal_cols]) ALLOCATE (local_cols(nlocal_cols)) local_cols(:) = local_cols_ptr(:) + 1 @@ -1350,7 +1350,7 @@ CONTAINS ALLOCATE (pgrid(0:npdims(1) - 1, 0:npdims(2) - 1)) DO prow = 0, npdims(1) - 1 DO pcol = 0, npdims(2) - 1 - coord = (/prow, pcol/) + coord = [prow, pcol] CALL mp_comm%rank_cart(coord, pgrid(prow, pcol)) END DO END DO @@ -1437,7 +1437,7 @@ CONTAINS END INTERFACE CALL dbm_distribution_row_dist_c(dist%c_ptr, nrows, row_dist) - CALL C_F_POINTER(row_dist, res, shape=(/nrows/)) + CALL C_F_POINTER(row_dist, res, shape=[nrows]) #if defined(DBM_VALIDATE_AGAINST_DBCSR) CPASSERT(ALL(res == dbcsr_distribution_row_dist(dist%dbcsr))) @@ -1467,7 +1467,7 @@ CONTAINS END INTERFACE CALL dbm_distribution_col_dist_c(dist%c_ptr, ncols, col_dist) - CALL C_F_POINTER(col_dist, res, shape=(/ncols/)) + CALL C_F_POINTER(col_dist, res, shape=[ncols]) #if defined(DBM_VALIDATE_AGAINST_DBCSR) CPASSERT(ALL(res == dbcsr_distribution_col_dist(dist%dbcsr))) diff --git a/src/dbm/dbm_tests.F b/src/dbm/dbm_tests.F index 1d2d2a205f..50bea73181 100644 --- a/src/dbm/dbm_tests.F +++ b/src/dbm/dbm_tests.F @@ -92,7 +92,7 @@ CONTAINS bmax = MAXVAL(bs_m(2::2)) CALL generate_mixed_block_sizes(sizes_m, matrix_sizes(1), bs_m) ELSE - CALL generate_mixed_block_sizes(sizes_m, matrix_sizes(1), (/1, 13, 2, 5/)) + CALL generate_mixed_block_sizes(sizes_m, matrix_sizes(1), [1, 13, 2, 5]) bmin = 5; bmax = 13 END IF IF (ASSOCIATED(bs_n)) THEN @@ -100,7 +100,7 @@ CONTAINS bmax = MAX(bmax, MAXVAL(bs_n(2::2))) CALL generate_mixed_block_sizes(sizes_n, matrix_sizes(2), bs_n) ELSE - CALL generate_mixed_block_sizes(sizes_n, matrix_sizes(2), (/1, 13, 2, 5/)) + CALL generate_mixed_block_sizes(sizes_n, matrix_sizes(2), [1, 13, 2, 5]) bmin = MIN(bmin, 5); bmax = MAX(bmax, 13) END IF IF (ASSOCIATED(bs_k)) THEN @@ -108,7 +108,7 @@ CONTAINS bmax = MAX(bmax, MAXVAL(bs_k(2::2))) CALL generate_mixed_block_sizes(sizes_k, matrix_sizes(3), bs_k) ELSE - CALL generate_mixed_block_sizes(sizes_k, matrix_sizes(3), (/1, 13, 2, 5/)) + CALL generate_mixed_block_sizes(sizes_k, matrix_sizes(3), [1, 13, 2, 5]) bmin = MIN(bmin, 5); bmax = MAX(bmax, 13) END IF diff --git a/src/dbt/dbt_block.F b/src/dbt/dbt_block.F index daa69dcae6..8f2552b1bc 100644 --- a/src/dbt/dbt_block.F +++ b/src/dbt/dbt_block.F @@ -556,7 +556,7 @@ CONTAINS shape_2d = [PRODUCT(sizes(map1_2d)), PRODUCT(sizes(map2_2d))] - IF (ALL([map1_2d, map2_2d] == (/(i, i=1, ${ndim}$)/))) THEN + IF (ALL([map1_2d, map2_2d] == [(i, i=1, ${ndim}$)])) THEN ! to avoid costly reshape can do pointer bounds remapping as long as arrays are equivalent in memory block_2d(1:shape_2d(1), 1:shape_2d(2)) => block(${shape_colon(ndim)}$) ELSE @@ -639,7 +639,7 @@ CONTAINS found = ASSOCIATED(block_2d_ptr) IF (found) THEN - IF (ALL([map1_2d, map2_2d] == (/(i, i=1, ${ndim}$)/))) THEN + IF (ALL([map1_2d, map2_2d] == [(i, i=1, ${ndim}$)])) THEN ! to avoid costly reshape can do pointer bounds remapping as long as arrays are equivalent in memory block_ptr(${shape_explicit('block', ndim)}$) => block_2d_ptr(:, :) block(${shape_colon(ndim)}$) = block_ptr(${shape_colon(ndim)}$) diff --git a/src/dbt/dbt_index.F b/src/dbt/dbt_index.F index 5d8edf0ee3..47b4fc8ffb 100644 --- a/src/dbt/dbt_index.F +++ b/src/dbt/dbt_index.F @@ -100,8 +100,8 @@ CONTAINS ALLOCATE (map%dims2_2d, source=dims(map2_2d)) ALLOCATE (map%map_nd(map%ndim_nd)) - map%map_nd(map1_2d) = (/(i, i=1, SIZE(map1_2d))/) - map%map_nd(map2_2d) = (/(i + SIZE(map1_2d), i=1, SIZE(map2_2d))/) + map%map_nd(map1_2d) = [(i, i=1, SIZE(map1_2d))] + map%map_nd(map2_2d) = [(i + SIZE(map1_2d), i=1, SIZE(map2_2d))] map%dims_2d = [PRODUCT(INT(map%dims1_2d, KIND=int_8)), PRODUCT(INT(map%dims2_2d, KIND=int_8))] @@ -412,7 +412,7 @@ CONTAINS INTEGER :: i - dbt_inverse_order(order) = (/(i, i=1, SIZE(order))/) + dbt_inverse_order(order) = [(i, i=1, SIZE(order))] END FUNCTION ! ************************************************************************************************** diff --git a/src/dbt/dbt_io.F b/src/dbt/dbt_io.F index 17d4b1c176..f784bee62d 100644 --- a/src/dbt/dbt_io.F +++ b/src/dbt/dbt_io.F @@ -140,7 +140,7 @@ CONTAINS nblock_sum = dbt_get_num_blocks_total(tensor) nelement_sum = dbt_get_nze_total(tensor) - tmp = (/nblock, nelement/) + tmp = [nblock, nelement] CALL tensor%pgrid%mp_comm_2d%max(tmp) nblock_max = tmp(1); nelement_max = tmp(2) diff --git a/src/dbt/dbt_test.F b/src/dbt/dbt_test.F index f71a616549..2a0362bd68 100644 --- a/src/dbt/dbt_test.F +++ b/src/dbt/dbt_test.F @@ -126,7 +126,7 @@ CONTAINS INTEGER, INTENT(IN) :: n INTEGER :: k INTEGER :: factorial - factorial = PRODUCT((/(k, k=1, n)/)) + factorial = PRODUCT([(k, k=1, n)]) END FUNCTION ! ************************************************************************************************** diff --git a/src/dbt/dbt_types.F b/src/dbt/dbt_types.F index 9506736aeb..7e69910e5b 100644 --- a/src/dbt/dbt_types.F +++ b/src/dbt/dbt_types.F @@ -1363,8 +1363,8 @@ CONTAINS ALLOCATE (map1_2d(ndims/2)) ALLOCATE (map2_2d(ndims - ndims/2)) - map1_2d(:) = (/(i, i=1, SIZE(map1_2d))/) - map2_2d(:) = (/(i, i=SIZE(map1_2d) + 1, SIZE(map1_2d) + SIZE(map2_2d))/) + map1_2d(:) = [(i, i=1, SIZE(map1_2d))] + map2_2d(:) = [(i, i=SIZE(map1_2d) + 1, SIZE(map1_2d) + SIZE(map2_2d))] CALL dbt_pgrid_create_expert(mp_comm, dims, pgrid, map1_2d, map2_2d, tensor_dims) diff --git a/src/dbt/tas/dbt_tas_global.F b/src/dbt/tas/dbt_tas_global.F index 0a32d13a7d..109831cabc 100644 --- a/src/dbt/tas/dbt_tas_global.F +++ b/src/dbt/tas/dbt_tas_global.F @@ -541,7 +541,7 @@ CONTAINS bin_mask = occup == min_occup n_avail = COUNT(bin_mask) ALLOCATE (bins_avail(n_avail)) - bins_avail(:) = PACK((/(i, i=1, nbin)/), MASK=bin_mask) + bins_avail(:) = PACK([(i, i=1, nbin)], MASK=bin_mask) CALL dlarnv(1, iseed, 1, rand) i_select = FLOOR(rand*n_avail) + 1 diff --git a/src/dbt/tas/dbt_tas_io.F b/src/dbt/tas/dbt_tas_io.F index 56f1606913..1575203b97 100644 --- a/src/dbt/tas/dbt_tas_io.F +++ b/src/dbt/tas/dbt_tas_io.F @@ -150,7 +150,7 @@ CONTAINS ndbt_p_sum = dbt_tas_get_num_blocks_total(matrix) nelement_p_sum = dbt_tas_get_nze_total(matrix) - tmp = (/nblock, nelement/) + tmp = [nblock, nelement] CALL mp_comm%max(tmp) ndbt_p_max = tmp(1); nelement_p_max = tmp(2) @@ -160,7 +160,7 @@ CONTAINS CALL mp_comm_group%sum(ndbt_s) CALL mp_comm_group%sum(nelement_s) - tmp_i8 = (/ndbt_s, nelement_s/) + tmp_i8 = [ndbt_s, nelement_s] CALL mp_comm%max(tmp_i8) ndbt_s_max = tmp_i8(1); nelement_s_max = tmp_i8(2) diff --git a/src/debug_os_integrals.F b/src/debug_os_integrals.F index be92abe43c..c5f032f97a 100644 --- a/src/debug_os_integrals.F +++ b/src/debug_os_integrals.F @@ -58,8 +58,8 @@ CONTAINS xa = 0.783300000000_dp ! exponents xb = 1.239648746700_dp - A = (/0.329309000000_dp, 0.28408240000_dp, 0.28408240000_dp/) !* bohr !positions - B = (/0.983983000000_dp, 0.00453720000_dp, 0.00432740000_dp/) !* bohr + A = [0.329309000000_dp, 0.28408240000_dp, 0.28408240000_dp] !* bohr !positions + B = [0.983983000000_dp, 0.00453720000_dp, 0.00432740000_dp] !* bohr la_min = 0 lb_min = 0 @@ -205,9 +205,9 @@ CONTAINS xb = 1.239648746700_dp xc = 0.548370000000_dp - A = (/0.329309000000_dp, 0.28408240000_dp, 0.28408240000_dp/) !* bohr !positions - B = (/0.983983000000_dp, 0.00453720000_dp, 0.00432740000_dp/) !* bohr - C = (/0.032380000000_dp, 1.23470000000_dp, 0.11137400000_dp/) !* bohr + A = [0.329309000000_dp, 0.28408240000_dp, 0.28408240000_dp] !* bohr !positions + B = [0.983983000000_dp, 0.00453720000_dp, 0.00432740000_dp] !* bohr + C = [0.032380000000_dp, 1.23470000000_dp, 0.11137400000_dp] !* bohr la_min = 0 lb_min = 0 @@ -401,8 +401,8 @@ CONTAINS xa2 = 0.3400000000_dp ! exponents xb2 = 2.76_dp - A = (/0.329309000000_dp, 0.28408240000_dp, 0.28408240000_dp/) !* bohr !positions - B = (/0.983983000000_dp, 0.00453720000_dp, 0.00432740000_dp/) !* bohr + A = [0.329309000000_dp, 0.28408240000_dp, 0.28408240000_dp] !* bohr !positions + B = [0.983983000000_dp, 0.00453720000_dp, 0.00432740000_dp] !* bohr la_min1 = 0 la_min2 = 0 diff --git a/src/deepmd_wrapper.F b/src/deepmd_wrapper.F index 9826102dd3..f0fae70972 100644 --- a/src/deepmd_wrapper.F +++ b/src/deepmd_wrapper.F @@ -85,7 +85,7 @@ CONTAINS ! Check for errors. error_c_ptr = DeepPotCheckOK(model%c_ptr) CPASSERT(C_ASSOCIATED(error_c_ptr)) - CALL C_F_POINTER(error_c_ptr, error_f_ptr, shape=(/default_string_length/)) + CALL C_F_POINTER(error_c_ptr, error_f_ptr, shape=[default_string_length]) error_str = "" DO i = 1, default_string_length IF (error_f_ptr(i) == C_NULL_CHAR) EXIT diff --git a/src/distribution_methods.F b/src/distribution_methods.F index a605292b36..03c53fbac2 100644 --- a/src/distribution_methods.F +++ b/src/distribution_methods.F @@ -856,7 +856,7 @@ CONTAINS pgrid_gcd = gcd(nprows, npcols) CALL sort(cluster_prices, SIZE(cluster_list), cluster_list) CALL cp_heap_new(bin_heap, nbins) - CALL cp_heap_fill(bin_heap, (/(0_int_8, bin=1, nbins)/)) + CALL cp_heap_fill(bin_heap, [(0_int_8, bin=1, nbins)]) ! nclusters = SIZE(cluster_list) ! Put the most expensive cluster in the bin with the smallest @@ -918,7 +918,7 @@ CONTAINS ALLOCATE (bin_costs(nbins), distribution(natoms)) bin_costs = 0 - CALL spatial_recurse(pbc_scaled_coords, costs, (/(iatom, iatom=1, natoms)/), bin_costs, distribution, 0) + CALL spatial_recurse(pbc_scaled_coords, costs, [(iatom, iatom=1, natoms)], bin_costs, distribution, 0) ! WRITE(*, *) "Final bin costs: ", bin_costs diff --git a/src/dm_ls_scf_curvy.F b/src/dm_ls_scf_curvy.F index ad48ee55c8..8083fdc349 100644 --- a/src/dm_ls_scf_curvy.F +++ b/src/dm_ls_scf_curvy.F @@ -492,7 +492,7 @@ CONTAINS CALL dbcsr_copy(tmp, res) CALL dbcsr_add(tmp, Ax, 1.0_dp, -fac) devi(i) = dbcsr_frobenius_norm(tmp) - lin_eq(i, :) = (/fac**2, fac, 1.0_dp/) + lin_eq(i, :) = [fac**2, fac, 1.0_dp] fac = fac1 + fac1*((-1)**i)*0.5_dp END DO CALL invmat(lin_eq, info) diff --git a/src/eip_silicon.F b/src/eip_silicon.F index 62a5be4bf8..7e70963a5c 100644 --- a/src/eip_silicon.F +++ b/src/eip_silicon.F @@ -2456,83 +2456,83 @@ CONTAINS REAL(KIND=dp), PARAMETER :: hsixth_phi = 5.55555555555556e-002_dp REAL(KIND=dp), PARAMETER :: h2sixth_phi = 1.85185185185185e-002_dp REAL(KIND=dp), PARAMETER, DIMENSION(0:9) :: cof_phi = & - (/0.69299400000000e+01_dp, -0.43995000000000e+00_dp, & - -0.17012300000000e+01_dp, -0.16247300000000e+01_dp, & - -0.99696000000000e+00_dp, -0.27391000000000e+00_dp, & - -0.24990000000000e-01_dp, -0.17840000000000e-01_dp, & - -0.96100000000000e-02_dp, 0.00000000000000e+00_dp/) + [0.69299400000000e+01_dp, -0.43995000000000e+00_dp, & + -0.17012300000000e+01_dp, -0.16247300000000e+01_dp, & + -0.99696000000000e+00_dp, -0.27391000000000e+00_dp, & + -0.24990000000000e-01_dp, -0.17840000000000e-01_dp, & + -0.96100000000000e-02_dp, 0.00000000000000e+00_dp] REAL(KIND=dp), PARAMETER, DIMENSION(0:9) :: dof_phi = & - (/0.16533229480429e+03_dp, 0.39415410391417e+02_dp, & - 0.68710036300407e+01_dp, 0.53406950884203e+01_dp, & - 0.15347960162782e+01_dp, -0.63347591535331e+01_dp, & - -0.17987794021458e+01_dp, 0.47429676211617e+00_dp, & - -0.40087646318907e-01_dp, -0.23942617684055e+00_dp/) + [0.16533229480429e+03_dp, 0.39415410391417e+02_dp, & + 0.68710036300407e+01_dp, 0.53406950884203e+01_dp, & + 0.15347960162782e+01_dp, -0.63347591535331e+01_dp, & + -0.17987794021458e+01_dp, 0.47429676211617e+00_dp, & + -0.40087646318907e-01_dp, -0.23942617684055e+00_dp] REAL(KIND=dp), PARAMETER :: tmin_rho = 0.1500000e+01_dp REAL(KIND=dp), PARAMETER :: tmax_rho = 0.3500000e+01_dp REAL(KIND=dp), PARAMETER :: hi_rho = 5.00000000000e0_dp REAL(KIND=dp), PARAMETER :: hsixth_rho = 3.33333333333333e-002_dp REAL(KIND=dp), PARAMETER :: h2sixth_rho = 6.66666666666667e-003_dp REAL(KIND=dp), PARAMETER, DIMENSION(0:10) :: cof_rho = & - (/0.13747000000000e+00_dp, -0.14831000000000e+00_dp, & - -0.55972000000000e+00_dp, -0.73110000000000e+00_dp, & - -0.76283000000000e+00_dp, -0.72918000000000e+00_dp, & - -0.66620000000000e+00_dp, -0.57328000000000e+00_dp, & - -0.40690000000000e+00_dp, -0.16662000000000e+00_dp, & - 0.00000000000000e+00_dp/) + [0.13747000000000e+00_dp, -0.14831000000000e+00_dp, & + -0.55972000000000e+00_dp, -0.73110000000000e+00_dp, & + -0.76283000000000e+00_dp, -0.72918000000000e+00_dp, & + -0.66620000000000e+00_dp, -0.57328000000000e+00_dp, & + -0.40690000000000e+00_dp, -0.16662000000000e+00_dp, & + 0.00000000000000e+00_dp] REAL(KIND=dp), PARAMETER, DIMENSION(0:10) :: dof_rho = & - (/-0.32275496741918e+01_dp, -0.64119006516165e+01_dp, & - 0.10030652280658e+02_dp, 0.22937915289857e+01_dp, & - 0.17416816033995e+01_dp, 0.54648205741626e+00_dp, & - 0.47189016693543e+00_dp, 0.20569572748420e+01_dp, & - 0.23192807336964e+01_dp, -0.24908020962757e+00_dp, & - -0.12371959895186e+02_dp/) + [-0.32275496741918e+01_dp, -0.64119006516165e+01_dp, & + 0.10030652280658e+02_dp, 0.22937915289857e+01_dp, & + 0.17416816033995e+01_dp, 0.54648205741626e+00_dp, & + 0.47189016693543e+00_dp, 0.20569572748420e+01_dp, & + 0.23192807336964e+01_dp, -0.24908020962757e+00_dp, & + -0.12371959895186e+02_dp] REAL(KIND=dp), PARAMETER :: tmin_fff = 0.1500000e+01_dp REAL(KIND=dp), PARAMETER :: tmax_fff = 0.3500000e+01_dp REAL(KIND=dp), PARAMETER :: hi_fff = 4.50000000000e0_dp REAL(KIND=dp), PARAMETER :: hsixth_fff = 3.70370370370370e-002_dp REAL(KIND=dp), PARAMETER :: h2sixth_fff = 8.23045267489712e-003_dp REAL(KIND=dp), PARAMETER, DIMENSION(0:9) :: cof_fff = & - (/0.12503100000000e+01_dp, 0.86821000000000e+00_dp, & - 0.60846000000000e+00_dp, 0.48756000000000e+00_dp, & - 0.44163000000000e+00_dp, 0.37610000000000e+00_dp, & - 0.27145000000000e+00_dp, 0.14814000000000e+00_dp, & - 0.48550000000000e-01_dp, 0.00000000000000e+00_dp/) + [0.12503100000000e+01_dp, 0.86821000000000e+00_dp, & + 0.60846000000000e+00_dp, 0.48756000000000e+00_dp, & + 0.44163000000000e+00_dp, 0.37610000000000e+00_dp, & + 0.27145000000000e+00_dp, 0.14814000000000e+00_dp, & + 0.48550000000000e-01_dp, 0.00000000000000e+00_dp] REAL(KIND=dp), PARAMETER, DIMENSION(0:9) :: dof_fff = & - (/0.27904652711432e+02_dp, -0.45230754228635e+01_dp, & - 0.50531739800222e+01_dp, 0.11806545027747e+01_dp, & - -0.66693699112098e+00_dp, -0.89430653829079e+00_dp, & - -0.50891685571587e+00_dp, 0.66278396115427e+00_dp, & - 0.73976101109878e+00_dp, 0.25795319944506e+01_dp/) + [0.27904652711432e+02_dp, -0.45230754228635e+01_dp, & + 0.50531739800222e+01_dp, 0.11806545027747e+01_dp, & + -0.66693699112098e+00_dp, -0.89430653829079e+00_dp, & + -0.50891685571587e+00_dp, 0.66278396115427e+00_dp, & + 0.73976101109878e+00_dp, 0.25795319944506e+01_dp] REAL(KIND=dp), PARAMETER :: tmin_uuu = -0.1770930e+01_dp REAL(KIND=dp), PARAMETER :: tmax_uuu = 0.7908520e+01_dp REAL(KIND=dp), PARAMETER :: hi_uuu = 0.723181585730594e0_dp REAL(KIND=dp), PARAMETER :: hsixth_uuu = 0.230463095238095e0_dp REAL(KIND=dp), PARAMETER :: h2sixth_uuu = 0.318679429600340e0_dp REAL(KIND=dp), PARAMETER, DIMENSION(0:7) :: cof_uuu = & - (/-0.10749300000000e+01_dp, -0.20045000000000e+00_dp, & - 0.41422000000000e+00_dp, 0.87939000000000e+00_dp, & - 0.12668900000000e+01_dp, 0.16299800000000e+01_dp, & - 0.19773800000000e+01_dp, 0.23961800000000e+01_dp/) + [-0.10749300000000e+01_dp, -0.20045000000000e+00_dp, & + 0.41422000000000e+00_dp, 0.87939000000000e+00_dp, & + 0.12668900000000e+01_dp, 0.16299800000000e+01_dp, & + 0.19773800000000e+01_dp, 0.23961800000000e+01_dp] REAL(KIND=dp), PARAMETER, DIMENSION(0:7) :: dof_uuu = & - (/-0.14827125747284e+00_dp, -0.14922155328475e+00_dp, & - -0.70113224223509e-01_dp, -0.39449020349230e-01_dp, & - -0.15815242579643e-01_dp, 0.26112640061855e-01_dp, & - -0.13786974745095e+00_dp, 0.74941595372657e+00_dp/) + [-0.14827125747284e+00_dp, -0.14922155328475e+00_dp, & + -0.70113224223509e-01_dp, -0.39449020349230e-01_dp, & + -0.15815242579643e-01_dp, 0.26112640061855e-01_dp, & + -0.13786974745095e+00_dp, 0.74941595372657e+00_dp] REAL(KIND=dp), PARAMETER :: tmin_ggg = -0.1000000e+01_dp REAL(KIND=dp), PARAMETER :: tmax_ggg = 0.8001400e+00_dp REAL(KIND=dp), PARAMETER :: hi_ggg = 3.88858644327663e0_dp REAL(KIND=dp), PARAMETER :: hsixth_ggg = 4.28604761904762e-002_dp REAL(KIND=dp), PARAMETER :: h2sixth_ggg = 1.10221225156463e-002_dp REAL(KIND=dp), PARAMETER, DIMENSION(0:7) :: cof_ggg = & - (/0.52541600000000e+01_dp, 0.23591500000000e+01_dp, & - 0.11959500000000e+01_dp, 0.12299500000000e+01_dp, & - 0.20356500000000e+01_dp, 0.34247400000000e+01_dp, & - 0.49485900000000e+01_dp, 0.56179900000000e+01_dp/) + [0.52541600000000e+01_dp, 0.23591500000000e+01_dp, & + 0.11959500000000e+01_dp, 0.12299500000000e+01_dp, & + 0.20356500000000e+01_dp, 0.34247400000000e+01_dp, & + 0.49485900000000e+01_dp, 0.56179900000000e+01_dp] REAL(KIND=dp), PARAMETER, DIMENSION(0:7) :: dof_ggg = & - (/0.15826876132396e+02_dp, 0.31176239377907e+02_dp, & - 0.16589446539683e+02_dp, 0.11083892500520e+02_dp, & - 0.90887216383860e+01_dp, 0.54902279653967e+01_dp, & - -0.18823313223755e+02_dp, -0.77183416481005e+01_dp/) + [0.15826876132396e+02_dp, 0.31176239377907e+02_dp, & + 0.16589446539683e+02_dp, 0.11083892500520e+02_dp, & + 0.90887216383860e+01_dp, 0.54902279653967e+01_dp, & + -0.18823313223755e+02_dp, -0.77183416481005e+01_dp] REAL(KIND=dp) :: a2_fff, a2_ggg, a_fff, a_ggg, b2_fff, b2_ggg, b_fff, & b_ggg, cof1_fff, cof1_ggg, cof2_fff, cof2_ggg, cof3_fff, & diff --git a/src/environment.F b/src/environment.F index 363f52fed6..d2ee161198 100644 --- a/src/environment.F +++ b/src/environment.F @@ -448,7 +448,7 @@ CONTAINS IF (SIZE(seed_vals) == 1) THEN initial_seed(:, :) = REAL(seed_vals(1), KIND=dp) ELSE IF (SIZE(seed_vals) == 6) THEN - initial_seed(1:3, 1:2) = RESHAPE(REAL(seed_vals(:), KIND=dp), (/3, 2/)) + initial_seed(1:3, 1:2) = RESHAPE(REAL(seed_vals(:), KIND=dp), [3, 2]) ELSE CPABORT("Supply exactly 1 or 6 arguments for SEED in &GLOBAL only!") END IF diff --git a/src/ewald_pw_types.F b/src/ewald_pw_types.F index c877950096..ac2cc67bb2 100644 --- a/src/ewald_pw_types.F +++ b/src/ewald_pw_types.F @@ -204,7 +204,7 @@ CONTAINS cutoff_radius = exp_radius(0, 2.0_dp*alphasq, epsilon, norm) CALL dg_pme_grid_setup(cell_ref%hmat, npts_s, cutoff_radius, & - pw_small_grid, pw_big_grid, para_env, rs_dims=(/para_env%num_pe, 1/), & + pw_small_grid, pw_big_grid, para_env, rs_dims=[para_env%num_pe, 1], & iounit=output_unit, fft_usage=.TRUE.) ! Write some useful info IF (output_unit > 0) THEN @@ -228,7 +228,7 @@ CONTAINS NULLIFY (rs_desc) CALL init_input_type(input_settings, nsmax=MAXVAL(pw_small_grid%npts(1:3)), & rs_grid_section=rs_grid_section, ilevel=1, & - higher_grid_layout=(/-1, -1, -1/)) + higher_grid_layout=[-1, -1, -1]) CALL rs_grid_create_descriptor(rs_desc, pw_big_grid, input_settings) BLOCK @@ -258,7 +258,7 @@ CONTAINS END IF npts_s = gmax CALL pw_grid_create(pw_big_grid, para_env, cell_ref%hmat, grid_span=HALFSPACE, npts=npts_s, spherical=.TRUE., & - rs_dims=(/para_env%num_pe, 1/), iounit=output_unit, fft_usage=.TRUE.) + rs_dims=[para_env%num_pe, 1], iounit=output_unit, fft_usage=.TRUE.) ! pw pools initialized NULLIFY (pw_pool) @@ -268,7 +268,7 @@ CONTAINS NULLIFY (rs_desc) CALL init_input_type(input_settings, nsmax=o_spline, & rs_grid_section=rs_grid_section, ilevel=1, & - higher_grid_layout=(/-1, -1, -1/)) + higher_grid_layout=[-1, -1, -1]) CALL rs_grid_create_descriptor(rs_desc, pw_big_grid, input_settings) BLOCK diff --git a/src/ewald_spline_util.F b/src/ewald_spline_util.F index 3b790aef15..99cc043bf0 100644 --- a/src/ewald_spline_util.F +++ b/src/ewald_spline_util.F @@ -92,7 +92,7 @@ CONTAINS CPASSERT(.NOT. ASSOCIATED(coeff)) NULLIFY (cell) - CALL cell_create(cell, hmat=hmat, periodic=(/1, 1, 1/)) + CALL cell_create(cell, hmat=hmat, periodic=[1, 1, 1]) logger => cp_get_default_logger() iounit = cp_print_key_unit_nr(logger, print_section, "", & extension=".Log") @@ -390,18 +390,18 @@ CONTAINS dzTerm = 0.0_dp ! Sum over k vectors DO kg = 1, SIZE(Lg) - vec = (/REAL(gx(kg), KIND=dp), REAL(gy(kg), KIND=dp), REAL(gz(kg), KIND=dp)/) + vec = [REAL(gx(kg), KIND=dp), REAL(gy(kg), KIND=dp), REAL(gz(kg), KIND=dp)] Term = Term + lg(kg)*COS(vec(1)*xs1 + vec(2)*xs2 + vec(3)*xs3) dxTerm = dxTerm - lg(kg)*SIN(vec(1)*xs1 + vec(2)*xs2 + vec(3)*xs3)*vec(1) dyTerm = dyTerm - lg(kg)*SIN(vec(1)*xs1 + vec(2)*xs2 + vec(3)*xs3)*vec(2) dzTerm = dzTerm - lg(kg)*SIN(vec(1)*xs1 + vec(2)*xs2 + vec(3)*xs3)*vec(3) END DO Na = SQRT(dxTerm*dxTerm + dyTerm*dyTerm + dzTerm*dzTerm) - dn = Eval_d_Interp_Spl3_pbc((/xs1, xs2, xs3/), TabLR) + dn = Eval_d_Interp_Spl3_pbc([xs1, xs2, xs3], TabLR) Nn = SQRT(DOT_PRODUCT(dn, dn)) - Fterm = Eval_Interp_Spl3_pbc((/xs1, xs2, xs3/), TabLR) + Fterm = Eval_Interp_Spl3_pbc([xs1, xs2, xs3], TabLR) tmp1 = ABS(Term - Fterm) - tmp2 = SQRT(DOT_PRODUCT(dn - (/dxTerm, dyTerm, dzTerm/), dn - (/dxTerm, dyTerm, dzTerm/))) + tmp2 = SQRT(DOT_PRODUCT(dn - [dxTerm, dyTerm, dzTerm], dn - [dxTerm, dyTerm, dzTerm])) errf = errf + tmp1 maxerrorf = MAX(maxerrorf, tmp1) errd = errd + tmp2 diff --git a/src/ewalds_multipole.F b/src/ewalds_multipole.F index 7b4261162c..ff4ec9ba95 100644 --- a/src/ewalds_multipole.F +++ b/src/ewalds_multipole.F @@ -1633,7 +1633,7 @@ CONTAINS DO icell = -ncells, ncells DO jcell = -ncells, ncells DO kcell = -ncells, ncells - cell_v = MATMUL(cell%hmat, REAL((/icell, jcell, kcell/), KIND=dp)) + cell_v = MATMUL(cell%hmat, REAL([icell, jcell, kcell], KIND=dp)) IF (ALL(cell_v == 0.0_dp) .AND. (atom_a == atom_b)) CYCLE rab = rab0 + cell_v rab2 = rab(1)**2 + rab(2)**2 + rab(3)**2 @@ -2042,7 +2042,7 @@ CONTAINS WRITE (iw, '(/,A,I8)') "FIELD GRADIENT FOR ATOM: ", i WRITE (iw, '(A,9F15.9)') " NUMERICAL: ", efield2n, & " ANALYTICAL: ", efield2(:, i), & - " ERROR: ", RESHAPE(efield2n, (/9/)) - efield2(:, i) + " ERROR: ", RESHAPE(efield2n, [9]) - efield2(:, i) END DO END SUBROUTINE debug_ewald_multipoles_fields diff --git a/src/external_potential_methods.F b/src/external_potential_methods.F index eef2a69238..e4b33ad177 100644 --- a/src/external_potential_methods.F +++ b/src/external_potential_methods.F @@ -83,7 +83,7 @@ CONTAINS CALL section_vals_val_get(ext_pot_section, "DX", r_val=dx, i_rep_section=rep) CALL section_vals_val_get(ext_pot_section, "ERROR_LIMIT", r_val=lerr, i_rep_section=rep) CALL get_generic_info(ext_pot_section, "FUNCTION", coupling_function, my_par, my_val, & - input_variables=(/"X", "Y", "Z"/), i_rep_sec=rep) + input_variables=["X", "Y", "Z"], i_rep_sec=rep) CALL initf(1) CALL parsef(1, TRIM(coupling_function), my_par) diff --git a/src/fist_neighbor_lists.F b/src/fist_neighbor_lists.F index 684d0b01c2..9a2a4365b8 100644 --- a/src/fist_neighbor_lists.F +++ b/src/fist_neighbor_lists.F @@ -388,7 +388,7 @@ CONTAINS loop1: DO k = -isubcell(3), isubcell(3) loop2: DO j = -isubcell(2), isubcell(2) loop3: DO i = -isubcell(1), isubcell(1) - ic = REAL((/i, j, k/), KIND=dp) + ic = REAL([i, j, k], KIND=dp) ! subcell cube vertex DO kx = -1, 1 icx(3) = ic(3) + SIGN(0.5_dp, REAL(kx, KIND=dp)) diff --git a/src/fm/cp_cfm_types.F b/src/fm/cp_cfm_types.F index 5f5729ecd6..6cbeb1dc08 100644 --- a/src/fm/cp_cfm_types.F +++ b/src/fm/cp_cfm_types.F @@ -973,7 +973,7 @@ CONTAINS IF (ASSOCIATED(source%matrix_struct)) THEN IF ((send_rank == 0)) THEN ! need to use separate buffers here in case this is actually global rank 0 - src_block_tmp = (/send_dist%nrow_block, send_dist%ncol_block/) + src_block_tmp = [send_dist%nrow_block, send_dist%ncol_block] CALL para_env%isend(src_block_tmp, 0, send_req(1), tag=src_tag) CALL para_env%isend(send_dist%context%num_pe, 0, send_req(2), tag=src_tag) END IF @@ -981,7 +981,7 @@ CONTAINS IF (ASSOCIATED(destination%matrix_struct)) THEN IF ((recv_rank == 0)) THEN - dest_block_tmp = (/recv_dist%nrow_block, recv_dist%ncol_block/) + dest_block_tmp = [recv_dist%nrow_block, recv_dist%ncol_block] CALL para_env%isend(dest_block_tmp, 0, send_req(3), tag=dest_tag) CALL para_env%isend(recv_dist%context%num_pe, 0, send_req(4), tag=dest_tag) END IF diff --git a/src/fm/cp_fm_diag_utils.F b/src/fm/cp_fm_diag_utils.F index 5929041ccd..2dfb3ae790 100644 --- a/src/fm/cp_fm_diag_utils.F +++ b/src/fm/cp_fm_diag_utils.F @@ -371,7 +371,7 @@ CONTAINS ! split comm, the first num_pe_new tasks will do the work ALLOCATE (work_redistribute%group_distribution(0:rdinfo%num_pe_old - 1)) ALLOCATE (work_redistribute%group_partition(0:1)) - work_redistribute%group_partition = (/rdinfo%num_pe_new, rdinfo%num_pe_old - rdinfo%num_pe_new/) + work_redistribute%group_partition = [rdinfo%num_pe_new, rdinfo%num_pe_old - rdinfo%num_pe_new] ALLOCATE (work_redistribute%para_env_new) CALL work_redistribute%para_env_new%from_split( & comm=para_env, ngroups=ngroups, group_distribution=work_redistribute%group_distribution, & diff --git a/src/fm/cp_fm_struct.F b/src/fm/cp_fm_struct.F index ed67078ccd..ed01d29443 100644 --- a/src/fm/cp_fm_struct.F +++ b/src/fm/cp_fm_struct.F @@ -233,7 +233,7 @@ CONTAINS ALLOCATE (fmstruct%nrow_locals(0:(fmstruct%context%num_pe(1) - 1)), & fmstruct%ncol_locals(0:(fmstruct%context%num_pe(2) - 1))) IF (.NOT. PRESENT(template_fmstruct)) & - fmstruct%first_p_pos = (/0, 0/) + fmstruct%first_p_pos = [0, 0] IF (PRESENT(first_p_pos)) fmstruct%first_p_pos = first_p_pos fmstruct%nrow_locals = 0 diff --git a/src/fm/cp_fm_types.F b/src/fm/cp_fm_types.F index 69dc38c8c0..79ecfbd2dd 100644 --- a/src/fm/cp_fm_types.F +++ b/src/fm/cp_fm_types.F @@ -454,7 +454,7 @@ CONTAINS REAL(KIND=dp), CONTIGUOUS, DIMENSION(:, :), & POINTER :: local_data REAL(KIND=dp), DIMENSION(3, 2), SAVE :: & - seed = RESHAPE((/1.0_dp, 2.0_dp, 3.0_dp, 4.0_dp, 5.0_dp, 6.0_dp/), (/3, 2/)) + seed = RESHAPE([1.0_dp, 2.0_dp, 3.0_dp, 4.0_dp, 5.0_dp, 6.0_dp], [3, 2]) TYPE(rng_stream_type) :: rng CALL timeset(routineN, handle) @@ -1669,7 +1669,7 @@ CONTAINS IF (ASSOCIATED(send_dist)) THEN IF ((send_rank .EQ. 0)) THEN ! need to use separate buffers here in case this is actually global rank 0 - src_block_tmp = (/send_dist%nrow_block, send_dist%ncol_block/) + src_block_tmp = [send_dist%nrow_block, send_dist%ncol_block] CALL para_env%isend(src_block_tmp, 0, send_req(1), tag=src_tag) CALL para_env%isend(send_dist%context%num_pe, 0, send_req(2), tag=src_tag) END IF @@ -1677,7 +1677,7 @@ CONTAINS IF (ASSOCIATED(recv_dist)) THEN IF ((recv_rank .EQ. 0)) THEN - dest_block_tmp = (/recv_dist%nrow_block, recv_dist%ncol_block/) + dest_block_tmp = [recv_dist%nrow_block, recv_dist%ncol_block] CALL para_env%isend(dest_block_tmp, 0, send_req(3), tag=dest_tag) CALL para_env%isend(recv_dist%context%num_pe, 0, send_req(4), tag=dest_tag) END IF diff --git a/src/force_env_types.F b/src/force_env_types.F index dca223a595..959f3019cb 100644 --- a/src/force_env_types.F +++ b/src/force_env_types.F @@ -92,7 +92,7 @@ MODULE force_env_types use_ipi = 510 CHARACTER(LEN=10), DIMENSION(501:510), PARAMETER, PUBLIC :: & - use_prog_name = (/ & + use_prog_name = [ & "FIST ", & "QS ", & "QMMM ", & @@ -102,7 +102,7 @@ MODULE force_env_types "EMBED ", & "SIRIUS", & "NNP ", & - "IPI "/) + "IPI "] PUBLIC :: force_env_type, & force_env_p_type diff --git a/src/graphcon.F b/src/graphcon.F index 0c107ce619..262c02d031 100644 --- a/src/graphcon.F +++ b/src/graphcon.F @@ -158,7 +158,7 @@ CONTAINS ! catch the case where the molecules are already in the right order N = SIZE(order) - order = (/(i, i=1, N)/) + order = [(i, i=1, N)] IF (matrix_equal(reference, unordered, order)) THEN matches = .TRUE. RETURN @@ -222,7 +222,7 @@ CONTAINS class_of_atom(classes(I)%reference) = I ALLOCATE (classes(I)%order(Nele)) ALLOCATE (classes(I)%q(Nele)) - classes(I)%order = (/(J, J=1, Nele)/) + classes(I)%order = [(J, J=1, Nele)] classes(I)%first = .TRUE. END DO diff --git a/src/gw_communication.F b/src/gw_communication.F index db83285ce1..c5d207e7fb 100644 --- a/src/gw_communication.F +++ b/src/gw_communication.F @@ -265,7 +265,7 @@ CONTAINS block_size = row_size*col_size buffer_send(imep)%msg(msg_offset + 1:msg_offset + block_size) = & - RESHAPE(data_block(1:row_size, 1:col_size), (/block_size/)) + RESHAPE(data_block(1:row_size, 1:col_size), [block_size]) entry_counter(imep) = entry_counter(imep) + block_size @@ -383,7 +383,7 @@ CONTAINS data_block(1:row_size, 1:col_size) = & RESHAPE(buffer_rec(imep)%msg(offset + 1:offset + row_size*col_size), & - (/row_size, col_size/)) + [row_size, col_size]) END IF @@ -629,7 +629,7 @@ CONTAINS offset = entry_counter(imep) buffer_send(imep)%msg(offset + 1:offset + block_size) = & - RESHAPE(data_block(1:row_size, 1:col_size), (/block_size/)) + RESHAPE(data_block(1:row_size, 1:col_size), [block_size]) i_block = block_counter(imep) + 1 @@ -712,7 +712,7 @@ CONTAINS o = offset data_block(1:r, 1:c) = data_block(1:r, 1:c) + & - RESHAPE(buffer_rec(imep)%msg(o + 1:o + r*c), (/r, c/)) + RESHAPE(buffer_rec(imep)%msg(o + 1:o + r*c), [r, c]) END IF diff --git a/src/gw_integrals.F b/src/gw_integrals.F index 3a9116eeab..d07f83ef17 100644 --- a/src/gw_integrals.F +++ b/src/gw_integrals.F @@ -321,24 +321,24 @@ CONTAINS max_contraction_i = 0.0_dp DO iset = 1, nseti sgfi = first_sgf_i(1, iset) - max_contraction_i(iset) = MAXVAL((/(SUM(ABS(sphi_i(:, i))), i=sgfi, & - sgfi + nsgfi(iset) - 1)/)) + max_contraction_i(iset) = MAXVAL([(SUM(ABS(sphi_i(:, i))), i=sgfi, & + sgfi + nsgfi(iset) - 1)]) END DO ALLOCATE (max_contraction_j(nsetj)) max_contraction_j = 0.0_dp DO jset = 1, nsetj sgfj = first_sgf_j(1, jset) - max_contraction_j(jset) = MAXVAL((/(SUM(ABS(sphi_j(:, i))), i=sgfj, & - sgfj + nsgfj(jset) - 1)/)) + max_contraction_j(jset) = MAXVAL([(SUM(ABS(sphi_j(:, i))), i=sgfj, & + sgfj + nsgfj(jset) - 1)]) END DO ALLOCATE (max_contraction_k(nsetk)) max_contraction_k = 0.0_dp DO kset = 1, nsetk sgfk = first_sgf_k(1, kset) - max_contraction_k(kset) = MAXVAL((/(SUM(ABS(sphi_k(:, i))), i=sgfk, & - sgfk + nsgfk(kset) - 1)/)) + max_contraction_k(kset) = MAXVAL([(SUM(ABS(sphi_k(:, i))), i=sgfk, & + sgfk + nsgfk(kset) - 1)]) END DO DO iset = 1, nseti diff --git a/src/gw_utils.F b/src/gw_utils.F index 56327e72e1..1c0059e80a 100644 --- a/src/gw_utils.F +++ b/src/gw_utils.F @@ -2007,7 +2007,7 @@ CONTAINS DO j_cell_y = -n_max(2), n_max(2) DO k_cell_z = -n_max(3), n_max(3) - cell_index(1:3) = (/i_cell_x, j_cell_y, k_cell_z/) + cell_index(1:3) = [i_cell_x, j_cell_y, k_cell_z] CALL get_cell_dist(cell_index, bs_env%hmat, cell_dist) @@ -2034,7 +2034,7 @@ CONTAINS DO j_cell_y = -n_max(2), n_max(2) DO k_cell_z = -n_max(3), n_max(3) - cell_index(1:3) = (/i_cell_x, j_cell_y, k_cell_z/) + cell_index(1:3) = [i_cell_x, j_cell_y, k_cell_z] CALL get_cell_dist(cell_index, bs_env%hmat, cell_dist) @@ -2409,7 +2409,7 @@ CONTAINS DO k_cell_z = -cixd(3), cixd(3) img = img + 1 kpoints%cell_to_index(i_cell_x, j_cell_y, k_cell_z) = img - kpoints%index_to_cell(img, 1:3) = (/i_cell_x, j_cell_y, k_cell_z/) + kpoints%index_to_cell(img, 1:3) = [i_cell_x, j_cell_y, k_cell_z] END DO END DO END DO diff --git a/src/hfx_communication.F b/src/hfx_communication.F index 2cef6f8aa1..0e3b10ec5f 100644 --- a/src/hfx_communication.F +++ b/src/hfx_communication.F @@ -465,7 +465,7 @@ CONTAINS END DO CALL dbcsr_iterator_stop(iter) - tmp = (/number_of_p_entries, number_of_p_blocks/) + tmp = [number_of_p_entries, number_of_p_blocks] CALL para_env%max(tmp) number_of_p_entries = tmp(1) number_of_p_blocks = tmp(2) diff --git a/src/hfx_compression_methods.F b/src/hfx_compression_methods.F index eff7d32ce7..6766b7a877 100644 --- a/src/hfx_compression_methods.F +++ b/src/hfx_compression_methods.F @@ -35,19 +35,19 @@ MODULE hfx_compression_methods INTEGER(kind=int_8), PARAMETER :: ugly_duck = ISHFT(1_int_8, 63) INTEGER(int_8), PARAMETER :: shifts(0:63) = & - (/1_int_8, 2_int_8, 4_int_8, 8_int_8, 16_int_8, 32_int_8, 64_int_8, 128_int_8, 256_int_8, & - 512_int_8, 1024_int_8, 2048_int_8, 4096_int_8, 8192_int_8, 16384_int_8, 32768_int_8, & - 65536_int_8, 131072_int_8, 262144_int_8, 524288_int_8, 1048576_int_8, 2097152_int_8, & - 4194304_int_8, 8388608_int_8, 16777216_int_8, 33554432_int_8, 67108864_int_8, & - 134217728_int_8, 268435456_int_8, 536870912_int_8, 1073741824_int_8, 2147483648_int_8, & - 4294967296_int_8, 8589934592_int_8, 17179869184_int_8, 34359738368_int_8, 68719476736_int_8, & + [1_int_8, 2_int_8, 4_int_8, 8_int_8, 16_int_8, 32_int_8, 64_int_8, 128_int_8, 256_int_8, & + 512_int_8, 1024_int_8, 2048_int_8, 4096_int_8, 8192_int_8, 16384_int_8, 32768_int_8, & + 65536_int_8, 131072_int_8, 262144_int_8, 524288_int_8, 1048576_int_8, 2097152_int_8, & + 4194304_int_8, 8388608_int_8, 16777216_int_8, 33554432_int_8, 67108864_int_8, & + 134217728_int_8, 268435456_int_8, 536870912_int_8, 1073741824_int_8, 2147483648_int_8, & + 4294967296_int_8, 8589934592_int_8, 17179869184_int_8, 34359738368_int_8, 68719476736_int_8, & 137438953472_int_8, 274877906944_int_8, 549755813888_int_8, 1099511627776_int_8, 2199023255552_int_8, & 4398046511104_int_8, 8796093022208_int_8, 17592186044416_int_8, 35184372088832_int_8, 70368744177664_int_8, & - 140737488355328_int_8, 281474976710656_int_8, 562949953421312_int_8, 1125899906842624_int_8, & - 2251799813685248_int_8, 4503599627370496_int_8, 9007199254740992_int_8, 18014398509481984_int_8, & + 140737488355328_int_8, 281474976710656_int_8, 562949953421312_int_8, 1125899906842624_int_8, & + 2251799813685248_int_8, 4503599627370496_int_8, 9007199254740992_int_8, 18014398509481984_int_8, & 36028797018963968_int_8, 72057594037927936_int_8, 144115188075855872_int_8, 288230376151711744_int_8, & - 576460752303423488_int_8, 1152921504606846976_int_8, 2305843009213693952_int_8, & - 4611686018427387904_int_8, ugly_duck/) + 576460752303423488_int_8, 1152921504606846976_int_8, 2305843009213693952_int_8, & + 4611686018427387904_int_8, ugly_duck] !*** diff --git a/src/hfx_derivatives.F b/src/hfx_derivatives.F index 2702102578..1a9648245d 100644 --- a/src/hfx_derivatives.F +++ b/src/hfx_derivatives.F @@ -472,7 +472,7 @@ CONTAINS sgfb = first_sgfb(1, jset) ! if the primitives are assumed to be all of max_val2, max_val2*p2s_b becomes ! the maximum value after multiplication with sphi_b - max_contraction(jset, jatom) = MAXVAL((/(SUM(ABS(sphi_b(1:ncob, i))), i=sgfb, sgfb + nsgfb(jset) - 1)/)) + max_contraction(jset, jatom) = MAXVAL([(SUM(ABS(sphi_b(1:ncob, i))), i=sgfb, sgfb + nsgfb(jset) - 1)]) max_pgf = MAX(max_pgf, npgfb(jset)) END DO END DO @@ -1584,8 +1584,8 @@ CONTAINS !$OMP MASTER !! Print some memeory information if this is the first step IF (actual_x_data%memory_parameter%recalc_forces) THEN - tmp_i8(1:6) = (/shm_storage_counter_integrals, shm_neris_onthefly, shm_neris_incore, & - shm_neris_total, shm_nprim_ints, shm_stor_count_max_val/) + tmp_i8(1:6) = [shm_storage_counter_integrals, shm_neris_onthefly, shm_neris_incore, & + shm_neris_total, shm_nprim_ints, shm_stor_count_max_val] CALL para_env%sum(tmp_i8) shm_storage_counter_integrals = tmp_i8(1) shm_neris_onthefly = tmp_i8(2) diff --git a/src/hfx_energy_potential.F b/src/hfx_energy_potential.F index 8d333e4965..7f06568228 100644 --- a/src/hfx_energy_potential.F +++ b/src/hfx_energy_potential.F @@ -543,7 +543,7 @@ CONTAINS sgfb = first_sgfb(1, jset) ! if the primitives are assumed to be all of max_val2, max_val2*p2s_b becomes ! the maximum value after multiplication with sphi_b - max_contraction(jset, jatom) = MAXVAL((/(SUM(ABS(sphi_b(1:ncob, i))), i=sgfb, sgfb + nsgfb(jset) - 1)/)) + max_contraction(jset, jatom) = MAXVAL([(SUM(ABS(sphi_b(1:ncob, i))), i=sgfb, sgfb + nsgfb(jset) - 1)]) max_pgf = MAX(max_pgf, npgfb(jset)) END DO END DO @@ -1983,8 +1983,8 @@ CONTAINS !! Print some memeory information if this is the first step IF (my_geo_change) THEN - tmp_i8(1:8) = (/shm_storage_counter_integrals, shm_neris_onthefly, shm_neris_incore, shm_neris_disk, & - shm_neris_total, shm_stor_count_int_disk, shm_nprim_ints, shm_stor_count_max_val/) + tmp_i8(1:8) = [shm_storage_counter_integrals, shm_neris_onthefly, shm_neris_incore, shm_neris_disk, & + shm_neris_total, shm_stor_count_int_disk, shm_nprim_ints, shm_stor_count_max_val] CALL para_env%sum(tmp_i8) shm_storage_counter_integrals = tmp_i8(1) shm_neris_onthefly = tmp_i8(2) diff --git a/src/hfx_helpers.F b/src/hfx_helpers.F index a3f8695d51..a780ccf053 100644 --- a/src/hfx_helpers.F +++ b/src/hfx_helpers.F @@ -73,10 +73,10 @@ CONTAINS inner: DO k = -shell*perd(3), shell*perd(3) IF (.NOT. (i**2 + j**2 + k**2 == shell)) CYCLE inner IF (found) THEN - m = (/i, j, k/) + m = [i, j, k] EXIT outer END IF - IF (ALL(M .EQ. (/i, j, k/))) found = .TRUE. + IF (ALL(M .EQ. [i, j, k])) found = .TRUE. END DO inner END DO END DO diff --git a/src/hfx_libint_interface.F b/src/hfx_libint_interface.F index 030a59de9a..ec999f7ab2 100644 --- a/src/hfx_libint_interface.F +++ b/src/hfx_libint_interface.F @@ -45,14 +45,14 @@ MODULE hfx_libint_interface evaluate_deriv_eri, & evaluate_eri_screen - INTEGER, DIMENSION(12), PARAMETER :: full_perm1 = (/1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12/) - INTEGER, DIMENSION(12), PARAMETER :: full_perm2 = (/4, 5, 6, 1, 2, 3, 7, 8, 9, 10, 11, 12/) - INTEGER, DIMENSION(12), PARAMETER :: full_perm3 = (/1, 2, 3, 4, 5, 6, 10, 11, 12, 7, 8, 9/) - INTEGER, DIMENSION(12), PARAMETER :: full_perm4 = (/4, 5, 6, 1, 2, 3, 10, 11, 12, 7, 8, 9/) - INTEGER, DIMENSION(12), PARAMETER :: full_perm5 = (/7, 8, 9, 10, 11, 12, 1, 2, 3, 4, 5, 6/) - INTEGER, DIMENSION(12), PARAMETER :: full_perm6 = (/7, 8, 9, 10, 11, 12, 4, 5, 6, 1, 2, 3/) - INTEGER, DIMENSION(12), PARAMETER :: full_perm7 = (/10, 11, 12, 7, 8, 9, 1, 2, 3, 4, 5, 6/) - INTEGER, DIMENSION(12), PARAMETER :: full_perm8 = (/10, 11, 12, 7, 8, 9, 4, 5, 6, 1, 2, 3/) + INTEGER, DIMENSION(12), PARAMETER :: full_perm1 = [1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12] + INTEGER, DIMENSION(12), PARAMETER :: full_perm2 = [4, 5, 6, 1, 2, 3, 7, 8, 9, 10, 11, 12] + INTEGER, DIMENSION(12), PARAMETER :: full_perm3 = [1, 2, 3, 4, 5, 6, 10, 11, 12, 7, 8, 9] + INTEGER, DIMENSION(12), PARAMETER :: full_perm4 = [4, 5, 6, 1, 2, 3, 10, 11, 12, 7, 8, 9] + INTEGER, DIMENSION(12), PARAMETER :: full_perm5 = [7, 8, 9, 10, 11, 12, 1, 2, 3, 4, 5, 6] + INTEGER, DIMENSION(12), PARAMETER :: full_perm6 = [7, 8, 9, 10, 11, 12, 4, 5, 6, 1, 2, 3] + INTEGER, DIMENSION(12), PARAMETER :: full_perm7 = [10, 11, 12, 7, 8, 9, 1, 2, 3, 4, 5, 6] + INTEGER, DIMENSION(12), PARAMETER :: full_perm8 = [10, 11, 12, 7, 8, 9, 4, 5, 6, 1, 2, 3] !*** diff --git a/src/hfx_load_balance_methods.F b/src/hfx_load_balance_methods.F index fda56dfe8f..5967ba3246 100644 --- a/src/hfx_load_balance_methods.F +++ b/src/hfx_load_balance_methods.F @@ -42,32 +42,32 @@ MODULE hfx_load_balance_methods CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'hfx_load_balance_methods' - REAL(KIND=dp), PARAMETER :: p1_energy(12) = (/2.9461408209700424_dp, 1.0624718662999657_dp, & - -1.91570128356921242E-002_dp, -1.6668495454436603_dp, & - 1.7512639006523709_dp, -9.76074323945336081E-002_dp, & - 2.6230786127311889_dp, -0.31870737623014189_dp, & - 7.9588203912690973_dp, 1.8331423413134813_dp, & - -0.15427618665346299_dp, 0.19749436090711650_dp/) - REAL(KIND=dp), PARAMETER :: p2_energy(12) = (/2.3104682960662593_dp, 1.8744052737304417_dp, & - -9.36564055598656797E-002_dp, 0.64284973765086939_dp, & - 1.0137565430060556_dp, -6.80088178288954567E-003_dp, & - 1.1692629207374552_dp, -2.6314710080507573_dp, & - 19.237814781880786_dp, 1.0505934173661349_dp, & - 0.80382371955699250_dp, 0.49903401991818103_dp/) - REAL(KIND=dp), PARAMETER :: p3_energy(2) = (/7.82336287670072350E-002_dp, 0.38073304105744837_dp/) - REAL(KIND=dp), PARAMETER :: p1_forces(12) = (/2.5746279948798874_dp, 1.3420575378609276_dp, & - -9.41673106447732111E-002_dp, 0.94568006899317825_dp, & - -1.4511897117448544_dp, 0.59178934677316952_dp, & - 2.7291149361757236_dp, -0.50555512044800210_dp, & - 8.3508180969609871_dp, 1.6829982496141809_dp, & - -0.74895370472152600_dp, 0.43801726744197500_dp/) - REAL(KIND=dp), PARAMETER :: p2_forces(12) = (/2.6398568961569020_dp, 2.3024918834564101_dp, & - 5.33216585432061581E-003_dp, 0.45572145697283628_dp, & - 1.8119743851500618_dp, -0.12533918548421166_dp, & - -1.4040312084552751_dp, -4.5331650463917859_dp, & - 12.593431549069477_dp, 1.1311978374487595_dp, & - 1.4245996087624646_dp, 1.1425350529853495_dp/) - REAL(KIND=dp), PARAMETER :: p3_forces(2) = (/0.12051930516830946_dp, 1.3828051586144336_dp/) + REAL(KIND=dp), PARAMETER :: p1_energy(12) = [2.9461408209700424_dp, 1.0624718662999657_dp, & + -1.91570128356921242E-002_dp, -1.6668495454436603_dp, & + 1.7512639006523709_dp, -9.76074323945336081E-002_dp, & + 2.6230786127311889_dp, -0.31870737623014189_dp, & + 7.9588203912690973_dp, 1.8331423413134813_dp, & + -0.15427618665346299_dp, 0.19749436090711650_dp] + REAL(KIND=dp), PARAMETER :: p2_energy(12) = [2.3104682960662593_dp, 1.8744052737304417_dp, & + -9.36564055598656797E-002_dp, 0.64284973765086939_dp, & + 1.0137565430060556_dp, -6.80088178288954567E-003_dp, & + 1.1692629207374552_dp, -2.6314710080507573_dp, & + 19.237814781880786_dp, 1.0505934173661349_dp, & + 0.80382371955699250_dp, 0.49903401991818103_dp] + REAL(KIND=dp), PARAMETER :: p3_energy(2) = [7.82336287670072350E-002_dp, 0.38073304105744837_dp] + REAL(KIND=dp), PARAMETER :: p1_forces(12) = [2.5746279948798874_dp, 1.3420575378609276_dp, & + -9.41673106447732111E-002_dp, 0.94568006899317825_dp, & + -1.4511897117448544_dp, 0.59178934677316952_dp, & + 2.7291149361757236_dp, -0.50555512044800210_dp, & + 8.3508180969609871_dp, 1.6829982496141809_dp, & + -0.74895370472152600_dp, 0.43801726744197500_dp] + REAL(KIND=dp), PARAMETER :: p2_forces(12) = [2.6398568961569020_dp, 2.3024918834564101_dp, & + 5.33216585432061581E-003_dp, 0.45572145697283628_dp, & + 1.8119743851500618_dp, -0.12533918548421166_dp, & + -1.4040312084552751_dp, -4.5331650463917859_dp, & + 12.593431549069477_dp, 1.1311978374487595_dp, & + 1.4245996087624646_dp, 1.1425350529853495_dp] + REAL(KIND=dp), PARAMETER :: p3_forces(2) = [0.12051930516830946_dp, 1.3828051586144336_dp] !*** diff --git a/src/hfx_pair_list_methods.F b/src/hfx_pair_list_methods.F index 533dd3847a..7915df29ef 100644 --- a/src/hfx_pair_list_methods.F +++ b/src/hfx_pair_list_methods.F @@ -516,8 +516,8 @@ CONTAINS coeffs_kind(jkind, ikind)%x(2)) + coeffs_kind_max0 + pmax_blocks < log10_eps_schwarz) CYCLE n_element = n_element + 1 - list%elements(n_element)%pair = (/iatom, jatom/) - list%elements(n_element)%kind_pair = (/ikind, jkind/) + list%elements(n_element)%pair = [iatom, jatom] + list%elements(n_element)%kind_pair = [ikind, jkind] list%elements(n_element)%r1 = ra list%elements(n_element)%r2 = B11 list%elements(n_element)%dist2 = rab2 @@ -528,7 +528,7 @@ CONTAINS IF (coeffs_set(jset, iset, jkind, ikind)%x(1)*rab2 + coeffs_set(jset, iset, jkind, ikind)%x(2) + & coeffs_kind_max0 + pmax_blocks < log10_eps_schwarz) CYCLE nset_ij = nset_ij + 1 - set_list(nset_ij)%pair = (/iset, jset/) + set_list(nset_ij)%pair = [iset, jset] END DO END DO list%elements(n_element)%set_bounds(2) = nset_ij @@ -702,8 +702,8 @@ CONTAINS coeffs_kind(jkind, ikind)%x(2)) + coeffs_kind_max0 + pmax_blocks < log10_eps_schwarz) CYCLE n_element = n_element + 1 - list%elements(n_element)%pair = (/iatom, jatom/) - list%elements(n_element)%kind_pair = (/ikind, jkind/) + list%elements(n_element)%pair = [iatom, jatom] + list%elements(n_element)%kind_pair = [ikind, jkind] list%elements(n_element)%r1 = ra list%elements(n_element)%r2 = B11 list%elements(n_element)%dist2 = rab2 @@ -714,7 +714,7 @@ CONTAINS IF (coeffs_set(jset, iset, jkind, ikind)%x(1)*rab2 + coeffs_set(jset, iset, jkind, ikind)%x(2) + & coeffs_kind_max0 + pmax_blocks < log10_eps_schwarz) CYCLE nset_ij = nset_ij + 1 - set_list(nset_ij)%pair = (/iset, jset/) + set_list(nset_ij)%pair = [iset, jset] END DO END DO list%elements(n_element)%set_bounds(2) = nset_ij diff --git a/src/hfx_screening_methods.F b/src/hfx_screening_methods.F index 448f54fd81..e67076b045 100644 --- a/src/hfx_screening_methods.F +++ b/src/hfx_screening_methods.F @@ -400,11 +400,11 @@ CONTAINS DO iset = 1, nseta ncoa = npgfa(iset)*ncoset(la_max(iset)) sgfa = first_sgfa(1, iset) - max_contraction_a = MAXVAL((/(SUM(ABS(sphi_a(1:ncoa, i))), i=sgfa, sgfa + nsgfa(iset) - 1)/)) + max_contraction_a = MAXVAL([(SUM(ABS(sphi_a(1:ncoa, i))), i=sgfa, sgfa + nsgfa(iset) - 1)]) DO jset = 1, nsetb ncob = npgfb(jset)*ncoset(lb_max(jset)) sgfb = first_sgfb(1, jset) - max_contraction_b = MAXVAL((/(SUM(ABS(sphi_b(1:ncob, i))), i=sgfb, sgfb + nsgfb(jset) - 1)/)) + max_contraction_b = MAXVAL([(SUM(ABS(sphi_b(1:ncob, i))), i=sgfb, sgfb + nsgfb(jset) - 1)]) radius = set_radius_a(iset) + set_radius_b(jset) DO ipgf = 1, npgfa(iset) DO jpgf = 1, npgfb(jset) @@ -508,11 +508,11 @@ CONTAINS DO iset = 1, nseta ncoa = npgfa(iset)*ncoset(la_max(iset)) sgfa = first_sgfa(1, iset) - max_contraction_a = MAXVAL((/(SUM(ABS(sphi_a(1:ncoa, i))), i=sgfa, sgfa + nsgfa(iset) - 1)/)) + max_contraction_a = MAXVAL([(SUM(ABS(sphi_a(1:ncoa, i))), i=sgfa, sgfa + nsgfa(iset) - 1)]) DO jset = 1, nsetb ncob = npgfb(jset)*ncoset(lb_max(jset)) sgfb = first_sgfb(1, jset) - max_contraction_b = MAXVAL((/(SUM(ABS(sphi_b(1:ncob, i))), i=sgfb, sgfb + nsgfb(jset) - 1)/)) + max_contraction_b = MAXVAL([(SUM(ABS(sphi_b(1:ncob, i))), i=sgfb, sgfb + nsgfb(jset) - 1)]) radius = set_radius_a(iset) + set_radius_b(jset) tmp_R_1 => radii_pgf(:, :, jset, iset, jkind, ikind) DO i = i_thread, 100, n_threads @@ -592,11 +592,11 @@ CONTAINS DO iset = 1, nseta ncoa = npgfa(iset)*ncoset(la_max(iset)) sgfa = first_sgfa(1, iset) - max_contraction_a = MAXVAL((/(SUM(ABS(sphi_a(1:ncoa, i))), i=sgfa, sgfa + nsgfa(iset) - 1)/)) + max_contraction_a = MAXVAL([(SUM(ABS(sphi_a(1:ncoa, i))), i=sgfa, sgfa + nsgfa(iset) - 1)]) DO jset = 1, nsetb ncob = npgfb(jset)*ncoset(lb_max(jset)) sgfb = first_sgfb(1, jset) - max_contraction_b = MAXVAL((/(SUM(ABS(sphi_b(1:ncob, i))), i=sgfb, sgfb + nsgfb(jset) - 1)/)) + max_contraction_b = MAXVAL([(SUM(ABS(sphi_b(1:ncob, i))), i=sgfb, sgfb + nsgfb(jset) - 1)]) DO i = i_thread, 100, n_threads rb(1) = 0.0_dp + REAL(i, dp)*0.01_dp*radius max_val = 0.0_dp @@ -746,11 +746,11 @@ CONTAINS DO iset = 1, nseta ncoa = npgfa(iset)*ncoset(la_max(iset)) sgfa = first_sgfa(1, iset) - max_contraction_a = MAXVAL((/(SUM(ABS(sphi_a(1:ncoa, i))), i=sgfa, sgfa + nsgfa(iset) - 1)/)) + max_contraction_a = MAXVAL([(SUM(ABS(sphi_a(1:ncoa, i))), i=sgfa, sgfa + nsgfa(iset) - 1)]) DO jset = 1, nsetb ncob = npgfb(jset)*ncoset(lb_max(jset)) sgfb = first_sgfb(1, jset) - max_contraction_b = MAXVAL((/(SUM(ABS(sphi_b(1:ncob, i))), i=sgfb, sgfb + nsgfb(jset) - 1)/)) + max_contraction_b = MAXVAL([(SUM(ABS(sphi_b(1:ncob, i))), i=sgfb, sgfb + nsgfb(jset) - 1)]) DO ipgf = 1, npgfa(iset) DO jpgf = 1, npgfb(jset) radius = rpgfa(ipgf, iset) + rpgfb(jpgf, jset) diff --git a/src/hfx_types.F b/src/hfx_types.F index 2c8741972c..367899bf81 100644 --- a/src/hfx_types.F +++ b/src/hfx_types.F @@ -119,17 +119,17 @@ MODULE hfx_types REAL(dp), PARAMETER, PUBLIC :: log_zero = -1000.0_dp REAL(dp), PARAMETER, PUBLIC :: powell_min_log = -20.0_dp REAL(KIND=dp), DIMENSION(0:10), & - PARAMETER, PUBLIC :: mul_fact = (/1.0_dp, & - 1.1781_dp, & - 1.3333_dp, & - 1.4726_dp, & - 1.6000_dp, & - 1.7181_dp, & - 1.8286_dp, & - 1.9328_dp, & - 2.0317_dp, & - 2.1261_dp, & - 2.2165_dp/) + PARAMETER, PUBLIC :: mul_fact = [1.0_dp, & + 1.1781_dp, & + 1.3333_dp, & + 1.4726_dp, & + 1.6000_dp, & + 1.7181_dp, & + 1.8286_dp, & + 1.9328_dp, & + 2.0317_dp, & + 2.1261_dp, & + 2.2165_dp] INTEGER, SAVE :: init_t_c_g0_lmax = -1 @@ -2331,7 +2331,7 @@ CONTAINS END IF IF (dist_min < R_max) THEN total_number_of_cells = total_number_of_cells + 1 - x_data%neighbor_cells(ub)%cell = REAL((/ishell, jshell, kshell/), dp) + x_data%neighbor_cells(ub)%cell = REAL([ishell, jshell, kshell], dp) ub = ub + 1 image_cell_found = .TRUE. END IF diff --git a/src/hirshfeld_methods.F b/src/hirshfeld_methods.F index de2dc1c477..6d648a0126 100644 --- a/src/hirshfeld_methods.F +++ b/src/hirshfeld_methods.F @@ -502,7 +502,7 @@ CONTAINS ! la_max==0 so set lmax_global to 0 CALL collocate_pgf_product(0, alpha, 0, 0, 0.0_dp, 0, ra, & - (/0.0_dp, 0.0_dp, 0.0_dp/), 1.0_dp, pab, 0, 0, rs_rho, & + [0.0_dp, 0.0_dp, 0.0_dp], 1.0_dp, pab, 0, 0, rs_rho, & radius=radius, ga_gb_function=GRID_FUNC_AB, & use_subpatch=.TRUE., subpatch_pattern=subpatch_pattern) END DO @@ -627,7 +627,7 @@ CONTAINS prefactor=1.0_dp, cutoff=1.0_dp) CALL integrate_pgf_product(0, alpha, 0, & - 0, 0.0_dp, 0, ra, (/0.0_dp, 0.0_dp, 0.0_dp/), & + 0, 0.0_dp, 0, ra, [0.0_dp, 0.0_dp, 0.0_dp], & rs_v, hab, pab=pab, o1=0, o2=0, & radius=radius, calculate_forces=do_force, & force_a=force_a, force_b=force_b, use_virial=.FALSE., & diff --git a/src/iao_analysis.F b/src/iao_analysis.F index 484221edcc..7d297cdeed 100644 --- a/src/iao_analysis.F +++ b/src/iao_analysis.F @@ -1195,7 +1195,7 @@ CONTAINS REAL(KIND=dp), DIMENSION(:, :, :), INTENT(INOUT) :: moments CHARACTER(len=*), PARAMETER :: routineN = 'center_spread_loc' - INTEGER, DIMENSION(6), PARAMETER :: list = (/1, 2, 3, 4, 7, 9/) + INTEGER, DIMENSION(6), PARAMETER :: list = [1, 2, 3, 4, 7, 9] INTEGER :: handle, i, iop, iorb, ispin, nao, norb, & nspin diff --git a/src/input/cp_output_handling.F b/src/input/cp_output_handling.F index 7abc7fa5b6..73bf5dcbd1 100644 --- a/src/input/cp_output_handling.F +++ b/src/input/cp_output_handling.F @@ -205,9 +205,9 @@ CONTAINS usage="silent", & default_i_val=my_print_level, lone_keyword_i_val=silent_print_level, & enum_c_vals=s2a("on", "off", "silent", "low", "medium", "high", "debug"), & - enum_i_vals=(/silent_print_level - 1, debug_print_level + 1, & - silent_print_level, low_print_level, & - medium_print_level, high_print_level, debug_print_level/)) + enum_i_vals=[silent_print_level - 1, debug_print_level + 1, & + silent_print_level, low_print_level, & + medium_print_level, high_print_level, debug_print_level]) CALL section_add_keyword(print_key_section, keyword) CALL keyword_release(keyword) @@ -268,7 +268,7 @@ CONTAINS "all iteration levels are checked for the last iteration step.", & usage="ADD_LAST (NO|NUMERIC|SYMBOLIC)", & enum_c_vals=s2a("no", "numeric", "symbolic"), & - enum_i_vals=(/add_last_no, add_last_numeric, add_last_symbolic/), & + enum_i_vals=[add_last_no, add_last_numeric, add_last_symbolic], & enum_desc=s2a("Do not mark last iteration specifically", & "Mark last iteration with its iteration number", & "Mark last iteration with lowercase letter l"), & diff --git a/src/input/cp_parser_types.F b/src/input/cp_parser_types.F index 53024ca9be..995171e8b2 100644 --- a/src/input/cp_parser_types.F +++ b/src/input/cp_parser_types.F @@ -59,7 +59,7 @@ MODULE cp_parser_types CHARACTER(LEN=1), PARAMETER, PUBLIC :: default_continuation_character = CHAR(92) ! backslash CHARACTER(LEN=4), PARAMETER, PUBLIC :: default_separators = ",:;=" CHARACTER(LEN=3), PARAMETER, PUBLIC :: default_end_section_label = "END" - CHARACTER(LEN=1), PARAMETER, PUBLIC :: default_comment_character(2) = (/"#", "!"/), & + CHARACTER(LEN=1), PARAMETER, PUBLIC :: default_comment_character(2) = ["#", "!"], & default_section_character = "&", & default_quote_character = '"' INTEGER, PARAMETER, PUBLIC :: max_unit_number = 999 diff --git a/src/input_cp2k_almo.F b/src/input_cp2k_almo.F index 59fbe582ec..4c979554f3 100644 --- a/src/input_cp2k_almo.F +++ b/src/input_cp2k_almo.F @@ -74,7 +74,7 @@ CONTAINS "on absolutely localized orbitals"// & " (ALMOs). ALMO methods are currently restricted to closed-shell molecular systems.", & n_keywords=10, n_subsections=6, repeats=.FALSE., & - citations=(/Khaliullin2013, Scheiber2018/)) + citations=[Khaliullin2013, Scheiber2018]) NULLIFY (keyword) @@ -93,7 +93,7 @@ CONTAINS "keywords outside ALMO options. This kind of calculation is expensive "// & "and only recommended if ALMO SCF does not converge from the ATOMIC guess.", & "Superposition of atomic densities."), & - enum_i_vals=(/molecular_guess, atomic_guess/)) + enum_i_vals=[molecular_guess, atomic_guess]) CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) @@ -105,7 +105,7 @@ CONTAINS enum_desc=s2a("Linear scaling iterative Hotelling algorithm. Fast for large sparse matrices.", & "Linear scaling algorithm based on Taylor expansion of (A+B)^(-1).", & "Stable but dense Cholesky algorithm. Cubically scaling."), & - enum_i_vals=(/spd_inversion_ls_hotelling, spd_inversion_ls_taylor, spd_inversion_dense_cholesky/)) + enum_i_vals=[spd_inversion_ls_hotelling, spd_inversion_ls_taylor, spd_inversion_dense_cholesky]) CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) @@ -145,7 +145,7 @@ CONTAINS "It is controlled by ALMO_OPTIMIZER_TRUSTR", & "Skip optimization of block-diagonal ALMOs."), & !enum_i_vals=(/almo_scf_diag,almo_scf_dm_sign,almo_scf_pcg/),& - enum_i_vals=(/almo_scf_diag, almo_scf_pcg, almo_scf_trustr, almo_scf_skip/)) + enum_i_vals=[almo_scf_diag, almo_scf_pcg, almo_scf_trustr, almo_scf_skip]) CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) @@ -157,7 +157,7 @@ CONTAINS enum_desc=s2a("DIIS-accelerated diagonalization.", & "PCG algorithm controlled by XALMO_OPTIMIZER_PCG.", & "Trust-region optimizer controlled by XALMO_OPTIMIZER_TRUSTR"), & - enum_i_vals=(/almo_scf_diag, almo_scf_pcg, almo_scf_trustr/)) + enum_i_vals=[almo_scf_diag, almo_scf_pcg, almo_scf_trustr]) CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) @@ -169,7 +169,7 @@ CONTAINS enum_desc=s2a("Straightforward AO-basis expansion.", & "Block-diagonal ALMOs plus the XALMO term projected onto the unoccupied "// & "ALMO-subspace."), & - enum_i_vals=(/xalmo_trial_simplex, xalmo_trial_r0_out/)) + enum_i_vals=[xalmo_trial_simplex, xalmo_trial_r0_out]) CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) @@ -191,8 +191,8 @@ CONTAINS "Single excitation correction (no Hamiltonian re-build) without spatial restrictions", & "Self-consistent treatment of delocalization without spatial restrictions", & "Single excitation correction followed by full SCF procedure, both without spatial restrictions"), & - enum_i_vals=(/almo_deloc_none, almo_deloc_xalmo_1diag, almo_deloc_xalmo_x, almo_deloc_xalmo_scf, & - almo_deloc_x, almo_deloc_scf, almo_deloc_x_then_scf/)) + enum_i_vals=[almo_deloc_none, almo_deloc_xalmo_1diag, almo_deloc_xalmo_x, almo_deloc_xalmo_scf, & + almo_deloc_x, almo_deloc_scf, almo_deloc_x_then_scf]) CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) @@ -702,8 +702,8 @@ CONTAINS "Invert preconditioner domain-by-domain."// & " The main component of the linear scaling algorithm", & "Solve linear equations step=-H.grad on the entire space"), & - enum_i_vals=(/xalmo_prec_zero, xalmo_prec_domain, & - xalmo_prec_domain, xalmo_prec_full/)) + enum_i_vals=[xalmo_prec_zero, xalmo_prec_domain, & + xalmo_prec_domain, xalmo_prec_full]) CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) @@ -749,9 +749,9 @@ CONTAINS "Fletcher and Reeves", "Hestenes and Stiefel", & "Fletcher (Conjugate descent)", "Liu and Storey", & "Dai and Yuan", "Hager and Zhang"), & - enum_i_vals=(/cg_zero, cg_polak_ribiere, cg_fletcher_reeves, & - cg_hestenes_stiefel, cg_fletcher, cg_liu_storey, & - cg_dai_yuan, cg_hager_zhang/)) + enum_i_vals=[cg_zero, cg_polak_ribiere, cg_fletcher_reeves, & + cg_hestenes_stiefel, cg_fletcher, cg_liu_storey, & + cg_dai_yuan, cg_hager_zhang]) CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) @@ -767,7 +767,7 @@ CONTAINS enum_desc=s2a("Steihaug's iterative CG algorithm that does not invert model Hessian", & "Compute simple Cauchy point", & "Dogleg optimizer"), & - enum_i_vals=(/trustr_steihaug, trustr_cauchy, trustr_dogleg/)) + enum_i_vals=[trustr_steihaug, trustr_cauchy, trustr_dogleg]) CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) @@ -882,7 +882,7 @@ CONTAINS description="Type of opertator which defines the spread functional", & usage="OPERATOR PIPEK", & enum_c_vals=s2a("BERRY", "PIPEK"), & - enum_i_vals=(/op_loc_berry, op_loc_pipek/), & + enum_i_vals=[op_loc_berry, op_loc_pipek], & default_i_val=op_loc_berry) CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) @@ -946,7 +946,7 @@ CONTAINS CALL section_create(section, __LOCATION__, name="ANALYSIS", & description="Controls electronic structure analysis based on ALMOs and XALMOs.", & n_keywords=2, n_subsections=1, repeats=.FALSE., & - citations=(/Khaliullin2007, Khaliullin2008/)) + citations=[Khaliullin2007, Khaliullin2008]) NULLIFY (keyword) @@ -968,9 +968,9 @@ CONTAINS "Use energies of single molecules in their positions in the crystal "// & "cell as the reference. "// & "This term does not have an interpretation if fragmetns are charged."), & - enum_i_vals=(/almo_frz_none, & - !almo_frz_isolated,& - almo_frz_crystal/)) + enum_i_vals=[almo_frz_none, & + !almo_frz_isolated,& + almo_frz_crystal]) CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) diff --git a/src/input_cp2k_as.F b/src/input_cp2k_as.F index 043ed8e30f..70651aa91c 100644 --- a/src/input_cp2k_as.F +++ b/src/input_cp2k_as.F @@ -96,7 +96,7 @@ CONTAINS CALL keyword_create(keyword, __LOCATION__, name="ACTIVE_ORBITAL_INDICES", & description="The indices of the active orbitals. Requires ORBITAL_SELECTION MANUAL!", & - usage="ACTIVE_ORBITAL_INDICES 2 3 {...}", n_var=-1, default_i_vals=(/-1/), & + usage="ACTIVE_ORBITAL_INDICES 2 3 {...}", n_var=-1, default_i_vals=[-1], & type_of_var=integer_t) CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) @@ -112,7 +112,7 @@ CONTAINS usage="ORBITAL_SELECTION CANONICAL", & default_i_val=casci_canonical, & enum_c_vals=s2a("CANONICAL", "WANNIER_PROJECTION", "MAO", "MANUAL"), & - enum_i_vals=(/casci_canonical, wannier_projection, mao_projection, manual_selection/), & + enum_i_vals=[casci_canonical, wannier_projection, mao_projection, manual_selection], & enum_desc=s2a("Select orbitals using energy ordering of canoncial orbitals", & "Select orbitals from projected Wannier functions", & "Select orbitals from modified atomic orbitals", & @@ -154,7 +154,7 @@ CONTAINS usage="AS_SOLVER QISKIT", & default_i_val=no_solver, & enum_c_vals=s2a("NONE", "QISKIT"), & - enum_i_vals=(/no_solver, qiskit_solver/), & + enum_i_vals=[no_solver, qiskit_solver], & enum_desc=s2a("NO solver, used to produce FCIDUMP/QCSchema files", & "QISKIT active space solver")) CALL section_add_keyword(section, keyword) @@ -265,14 +265,14 @@ CONTAINS CALL keyword_create(keyword, __LOCATION__, name="ALIST", & description="List of alpha orbitals to be printed. -1 defaults to all values", & - usage="ALIST {1 2 3 ...}", n_var=-1, default_i_vals=(/-1/), & + usage="ALIST {1 2 3 ...}", n_var=-1, default_i_vals=[-1], & lone_keyword_i_val=-1, type_of_var=integer_t) CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) CALL keyword_create(keyword, __LOCATION__, name="BLIST", & description="List of beta orbitals to be printed. -1 defaults to all values", & - usage="BLIST {1 2 3 ...}", n_var=-1, default_i_vals=(/-1/), & + usage="BLIST {1 2 3 ...}", n_var=-1, default_i_vals=[-1], & lone_keyword_i_val=-1, type_of_var=integer_t) CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) @@ -281,7 +281,7 @@ CONTAINS description="The stride (X,Y,Z) used to write the cube file"// & " (larger values result in smaller cube files)."// & " You can provide 3 numbers (for X,Y,Z) or 1 number valid for all components", & - usage="STRIDE {2 2 2}", n_var=-1, default_i_vals=(/2, 2, 2/), & + usage="STRIDE {2 2 2}", n_var=-1, default_i_vals=[2, 2, 2], & type_of_var=integer_t) CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) @@ -313,7 +313,7 @@ CONTAINS description="Method used in ERI calculation.", & usage="METHOD FULL_GPW", & enum_c_vals=s2a("FULL_GPW", "GPW_HALF_TRANSFORM"), & - enum_i_vals=(/eri_method_full_gpw, eri_method_gpw_ht/), & + enum_i_vals=[eri_method_full_gpw, eri_method_gpw_ht], & enum_desc=s2a("Use the GPW approach with MOs", & "Use the GPW approach for half-transformed MO ERIs"), & default_i_val=eri_method_full_gpw) @@ -325,9 +325,9 @@ CONTAINS usage="OPERATOR LONGRANGE", & enum_c_vals=s2a("COULOMB", "YUKAWA", "LONGRANGE", & "SHORTRANGE", "GAUSSIAN", "TRUNCATED", "LR_TRUNC"), & - enum_i_vals=(/eri_operator_coulomb, eri_operator_yukawa, & - eri_operator_erf, eri_operator_erfc, eri_operator_gaussian, & - eri_operator_trunc, eri_operator_lr_trunc/), & + enum_i_vals=[eri_operator_coulomb, eri_operator_yukawa, & + eri_operator_erf, eri_operator_erfc, eri_operator_gaussian, & + eri_operator_trunc, eri_operator_lr_trunc], & enum_desc=s2a("Coulomb operator: 1/r", & "Yukawa operator: exp(-omega*R)/R", & "Longrange operator: erf(omega*R)/R", & @@ -341,7 +341,7 @@ CONTAINS CALL keyword_create(keyword, __LOCATION__, name="PERIODICITY", & description="Periodicity used for operators in ERI calclulation.", & - usage="PERIODICITY 1 1 1", n_var=-1, default_i_vals=(/0, 0, 0/), & + usage="PERIODICITY 1 1 1", n_var=-1, default_i_vals=[0, 0, 0], & type_of_var=integer_t) CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) @@ -410,7 +410,7 @@ CONTAINS CALL keyword_release(keyword) CALL keyword_create(keyword, __LOCATION__, name="REL_CUTOFF", & - variants=(/"RELATIVE_CUTOFF"/), & + variants=["RELATIVE_CUTOFF"], & description="Determines the grid at which a Gaussian is mapped.", & usage="REL_CUTOFF 50", type_of_var=real_t, & default_r_val=50.0_dp) @@ -418,7 +418,7 @@ CONTAINS CALL keyword_release(keyword) CALL keyword_create(keyword, __LOCATION__, name="STORE_WFN", & - variants=(/"STORE_WAVEFUNCTION"/), & + variants=["STORE_WAVEFUNCTION"], & description="Store wavefunction in real space representation for integration.", & usage="STORE_WFN T", type_of_var=logical_t, & default_l_val=.TRUE., lone_keyword_l_val=.TRUE.) @@ -437,7 +437,7 @@ CONTAINS CALL keyword_release(keyword) CALL keyword_create(keyword, __LOCATION__, name="PRINT_LEVEL", & - variants=(/"IOLEVEL"/), & + variants=["IOLEVEL"], & description="How much output is written by the individual groups.", & usage="PRINT_LEVEL HIGH", & default_i_val=silent_print_level, enum_c_vals= & @@ -445,8 +445,8 @@ CONTAINS enum_desc=s2a("Almost no output", & "Little output", "Quite some output", "Lots of output", & "Everything is written out, useful for debugging purposes only"), & - enum_i_vals=(/silent_print_level, low_print_level, medium_print_level, & - high_print_level, debug_print_level/)) + enum_i_vals=[silent_print_level, low_print_level, medium_print_level, & + high_print_level, debug_print_level]) CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) diff --git a/src/input_cp2k_atom.F b/src/input_cp2k_atom.F index 2b9ea91fed..3e7607ca97 100644 --- a/src/input_cp2k_atom.F +++ b/src/input_cp2k_atom.F @@ -88,7 +88,7 @@ CONTAINS usage="RUN_TYPE (NONE|ENERGY|BASIS_OPTIMIZATION|PSEUDOPOTENTIAL_OPTIMIZATION)", & default_i_val=atom_energy_run, & enum_c_vals=s2a("NONE", "ENERGY", "BASIS_OPTIMIZATION", "PSEUDOPOTENTIAL_OPTIMIZATION"), & - enum_i_vals=(/atom_no_run, atom_energy_run, atom_basis_run, atom_pseudo_run/), & + enum_i_vals=[atom_no_run, atom_energy_run, atom_basis_run, atom_pseudo_run], & enum_desc=s2a("Perform no run", & "Perform energy optimization", & "Perform basis optimization", & @@ -100,10 +100,10 @@ CONTAINS description="Method to calculate Coulomb integrals", & usage="COULOMB_INTEGRALS (ANALYTIC|SEMI_ANALYTIC|NUMERIC)", & default_i_val=do_numeric, & - enum_c_vals=(/"ANALYTIC ", & - "SEMI_ANALYTIC ", & - "NUMERIC "/), & - enum_i_vals=(/do_analytic, do_semi_analytic, do_numeric/), & + enum_c_vals=["ANALYTIC ", & + "SEMI_ANALYTIC ", & + "NUMERIC "], & + enum_i_vals=[do_analytic, do_semi_analytic, do_numeric], & enum_desc=s2a("Use analytical method", & "Use semi-analytical method", & "Use numerical method")) @@ -114,10 +114,10 @@ CONTAINS description="Method to calculate Exchange integrals", & usage="EXCHANGE_INTEGRALS (ANALYTIC|SEMI_ANALYTIC|NUMERIC)", & default_i_val=do_numeric, & - enum_c_vals=(/"ANALYTIC ", & - "SEMI_ANALYTIC ", & - "NUMERIC "/), & - enum_i_vals=(/do_analytic, do_semi_analytic, do_numeric/), & + enum_c_vals=["ANALYTIC ", & + "SEMI_ANALYTIC ", & + "NUMERIC "], & + enum_i_vals=[do_analytic, do_semi_analytic, do_numeric], & enum_desc=s2a("Use analytical method. Not available for longrange Hartree-Fock", & "Use semi-analytical method", & "Use numerical method")) @@ -320,7 +320,7 @@ CONTAINS description="Algorithm to construct the atomic radial grids", & usage="QUADRATURE (GC_SIMPLE|GC_TRANSFORMED|GC_LOG)", & enum_c_vals=s2a("GC_SIMPLE", "GC_TRANSFORMED", "GC_LOG"), & - enum_i_vals=(/do_gapw_gcs, do_gapw_gct, do_gapw_log/), & + enum_i_vals=[do_gapw_gcs, do_gapw_gct, do_gapw_log], & enum_desc=s2a("Gauss-Chebyshev quadrature", & "Transformed Gauss-Chebyshev quadrature", & "Logarithmic transformed Gauss-Chebyshev quadrature"), & @@ -527,12 +527,12 @@ CONTAINS description="Basis set type", & usage="BASIS_TYPE (GAUSSIAN|GEOMETRICAL_GTO|CONTRACTED_GTO|SLATER|NUMERICAL)", & default_i_val=gaussian, & - enum_c_vals=(/"GAUSSIAN ", & - "GEOMETRICAL_GTO ", & - "CONTRACTED_GTO ", & - "SLATER ", & - "NUMERICAL "/), & - enum_i_vals=(/gaussian, geometrical_gto, contracted_gto, slater, numerical/), & + enum_c_vals=["GAUSSIAN ", & + "GEOMETRICAL_GTO ", & + "CONTRACTED_GTO ", & + "SLATER ", & + "NUMERICAL "], & + enum_i_vals=[gaussian, geometrical_gto, contracted_gto, slater, numerical], & enum_desc=s2a("Gaussian type orbitals", & "Geometrical Gaussian type orbitals", & "Contracted Gaussian type orbitals", & @@ -637,7 +637,7 @@ CONTAINS description="Algorithm to construct the atomic radial grids", & usage="QUADRATURE (GC_SIMPLE|GC_TRANSFORMED|GC_LOG)", & enum_c_vals=s2a("GC_SIMPLE", "GC_TRANSFORMED", "GC_LOG"), & - enum_i_vals=(/do_gapw_gcs, do_gapw_gct, do_gapw_log/), & + enum_i_vals=[do_gapw_gcs, do_gapw_gct, do_gapw_log], & enum_desc=s2a("Gauss-Chebyshev quadrature", & "Transformed Gauss-Chebyshev quadrature", & "Logarithmic transformed Gauss-Chebyshev quadrature"), & @@ -687,15 +687,15 @@ CONTAINS description="Type of electronic structure method to be used", & usage="METHOD_TYPE (KOHN-SHAM|RKS|UKS|HARTREE-FOCK|RHF|UHF|ROHF)", & default_i_val=do_rks_atom, & - enum_c_vals=(/"KOHN-SHAM ", & - "RKS ", & - "UKS ", & - "HARTREE-FOCK ", & - "RHF ", & - "UHF ", & - "ROHF "/), & - enum_i_vals=(/do_rks_atom, do_rks_atom, do_uks_atom, do_rhf_atom, & - do_rhf_atom, do_uhf_atom, do_rohf_atom/), & + enum_c_vals=["KOHN-SHAM ", & + "RKS ", & + "UKS ", & + "HARTREE-FOCK ", & + "RHF ", & + "UHF ", & + "ROHF "], & + enum_i_vals=[do_rks_atom, do_rks_atom, do_uks_atom, do_rhf_atom, & + do_rhf_atom, do_uhf_atom, do_rohf_atom], & enum_desc=s2a("Kohn-Sham electronic structure method", & "Restricted Kohn-Sham electronic structure method", & "Unrestricted Kohn-Sham electronic structure method", & @@ -710,15 +710,15 @@ CONTAINS description="Type of scalar relativistic method to be used", & usage="RELATIVISTIC (OFF|ZORA(MP)|scZORA(MP)|DKH(0)|DKH(1)|DKH(2)|DKH(3))", & default_i_val=do_nonrel_atom, & - enum_c_vals=(/"OFF ", & - "ZORA(MP) ", & - "scZORA(MP) ", & - "DKH(0) ", & - "DKH(1) ", & - "DKH(2) ", & - "DKH(3) "/), & - enum_i_vals=(/do_nonrel_atom, do_zoramp_atom, do_sczoramp_atom, do_dkh0_atom, & - do_dkh1_atom, do_dkh2_atom, do_dkh3_atom/), & + enum_c_vals=["OFF ", & + "ZORA(MP) ", & + "scZORA(MP) ", & + "DKH(0) ", & + "DKH(1) ", & + "DKH(2) ", & + "DKH(3) "], & + enum_i_vals=[do_nonrel_atom, do_zoramp_atom, do_sczoramp_atom, do_dkh0_atom, & + do_dkh1_atom, do_dkh2_atom, do_dkh3_atom], & enum_desc=s2a("Use no scalar relativistic method", & "Use ZORA method with atomic model potential", & "Use scaled ZORA method with atomic model potential", & @@ -921,10 +921,10 @@ CONTAINS description="Define functional form of confinement potential.", & usage="CONFINEMENT_TYPE (NONE|POLYNOM|BARRIER)", & default_i_val=poly_conf, & - enum_c_vals=(/"NONE ", & - "POLYNOM ", & - "BARRIER "/), & - enum_i_vals=(/no_conf, poly_conf, barrier_conf/), & + enum_c_vals=["NONE ", & + "POLYNOM ", & + "BARRIER "], & + enum_i_vals=[no_conf, poly_conf, barrier_conf], & enum_desc=s2a("Do not use confinement potential", & "Use polynomial confinement potential: a*(R/b)^c", & "Use a smooth barrier potential: a*F[R-c)/b]")) @@ -935,7 +935,7 @@ CONTAINS description="Definition of parameters for confinement potential (a,b,c)", & usage="CONFINEMENT prefactor range exponent (POLYNOM) "// & "CONFINEMENT prefactor range r_onset (BARRIER)", & - default_r_vals=(/0._dp, 0._dp, 0._dp/), & + default_r_vals=[0._dp, 0._dp, 0._dp], & repeats=.FALSE., n_var=-1) CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) @@ -944,12 +944,12 @@ CONTAINS description="Pseudopotential type", & usage="PSEUDO_TYPE (NONE|GTH|UPF|ECP)", & default_i_val=no_pseudo, & - enum_c_vals=(/"NONE ", & - "GTH ", & - "UPF ", & - "SGP ", & - "ECP "/), & - enum_i_vals=(/no_pseudo, gth_pseudo, upf_pseudo, sgp_pseudo, ecp_pseudo/), & + enum_c_vals=["NONE ", & + "GTH ", & + "UPF ", & + "SGP ", & + "ECP "], & + enum_i_vals=[no_pseudo, gth_pseudo, upf_pseudo, sgp_pseudo, ecp_pseudo], & enum_desc=s2a("Do not use pseudopotentials", & "Use Goedecker-Teter-Hutter pseudopotentials", & "Use UPF norm-conserving pseudopotentials", & @@ -966,7 +966,7 @@ CONTAINS CALL keyword_release(keyword) CALL keyword_create(keyword, __LOCATION__, name="POTENTIAL_NAME", & - variants=(/"POT_NAME"/), & + variants=["POT_NAME"], & description="The name of the pseudopotential for the defined kind.", & usage="POTENTIAL_NAME ", default_c_val=" ", n_var=1) CALL section_add_keyword(section, keyword) diff --git a/src/input_cp2k_atprop.F b/src/input_cp2k_atprop.F index 7f1c85f910..3c226774d0 100644 --- a/src/input_cp2k_atprop.F +++ b/src/input_cp2k_atprop.F @@ -46,7 +46,7 @@ CONTAINS description="Controls the calculation of atomic properties. "// & "Printing is controlled by FORCE_EVAL / PRINT / PROGRAM_RUN_INFO", & repeats=.FALSE., & - citations=(/Kikuchi2009/)) + citations=[Kikuchi2009]) NULLIFY (keyword) diff --git a/src/input_cp2k_colvar.F b/src/input_cp2k_colvar.F index dcdaa6e3f8..1f7bba81f3 100644 --- a/src/input_cp2k_colvar.F +++ b/src/input_cp2k_colvar.F @@ -265,7 +265,7 @@ CONTAINS NULLIFY (subsection, keyword) CALL keyword_create(keyword, __LOCATION__, name="ATOMS_FROM", & - variants=(/"POINTS_FROM"/), & + variants=["POINTS_FROM"], & description="Specify indexes of atoms/points building the coordination variable. ", & usage="ATOMS_FROM {integer} {integer} ..", repeats=.TRUE., & n_var=-1, type_of_var=integer_t) @@ -273,7 +273,7 @@ CONTAINS CALL keyword_release(keyword) CALL keyword_create(keyword, __LOCATION__, name="ATOMS_TO", & - variants=(/"POINTS_TO"/), & + variants=["POINTS_TO"], & description="Specify indexes of atoms/points building the coordination variable. ", & usage="ATOMS_TO {integer} {integer} ..", repeats=.TRUE., & n_var=-1, type_of_var=integer_t) @@ -281,7 +281,7 @@ CONTAINS CALL keyword_release(keyword) CALL keyword_create(keyword, __LOCATION__, name="ATOMS_TO_B", & - variants=(/"POINTS_TO_B"/), & + variants=["POINTS_TO_B"], & description="For the CV given by the multiplication of two coorination numbers,"// & " here specify indexes of the third set of atoms/points. ", & usage="ATOMS_TO_B {integer} {integer} ..", repeats=.TRUE., & @@ -317,7 +317,7 @@ CONTAINS CALL section_release(subsection) CALL keyword_create(keyword, __LOCATION__, name="R0", & - variants=(/"R_0"/), & + variants=["R_0"], & description="Specify the R0 parameter in the coordination function.", & usage="R0 {real}", default_r_val=3.0_dp, & unit_str="bohr", n_var=1) @@ -325,7 +325,7 @@ CONTAINS CALL keyword_release(keyword) CALL keyword_create(keyword, __LOCATION__, name="NN", & - variants=(/"EXPON_NUMERATOR"/), & + variants=["EXPON_NUMERATOR"], & description="Sets the value of the numerator of the exponential factor"// & " in the coordination FUNCTION.", & usage="NN {integer}", default_i_val=6, & @@ -334,7 +334,7 @@ CONTAINS CALL keyword_release(keyword) CALL keyword_create(keyword, __LOCATION__, name="ND", & - variants=(/"EXPON_DENOMINATOR"/), & + variants=["EXPON_DENOMINATOR"], & description="Sets the value of the denominator of the exponential factor"// & " in the coordination FUNCTION.", & usage="ND {integer}", default_i_val=12, & @@ -343,7 +343,7 @@ CONTAINS CALL keyword_release(keyword) CALL keyword_create(keyword, __LOCATION__, name="R0_B", & - variants=(/"R_0_B"/), & + variants=["R_0_B"], & description="For the CV given by the multiplication of two coorination numbers,"// & " specify the R0 parameter in the second coordination function.", & usage="R0_B {real}", default_r_val=3.0_dp, & @@ -352,7 +352,7 @@ CONTAINS CALL keyword_release(keyword) CALL keyword_create(keyword, __LOCATION__, name="NN_B", & - variants=(/"EXPON_NUMERATOR_B"/), & + variants=["EXPON_NUMERATOR_B"], & description="For the CV given by the multiplication of two coorination numbers,"// & " Sets the value of the numerator of the exponential factor"// & " in the coordination FUNCTION.", & @@ -362,7 +362,7 @@ CONTAINS CALL keyword_release(keyword) CALL keyword_create(keyword, __LOCATION__, name="ND_B", & - variants=(/"EXPON_DENOMINATOR_B"/), & + variants=["EXPON_DENOMINATOR_B"], & description="For the CV given by the multiplication of two coorination numbers,"// & " Sets the value of the denominator of the exponential factor"// & " in the coordination FUNCTION.", & @@ -398,7 +398,7 @@ CONTAINS CALL keyword_release(keyword) CALL keyword_create(keyword, __LOCATION__, name="ATOMS_FROM", & - variants=(/"POINTS_FROM"/), & + variants=["POINTS_FROM"], & description="Specify indexes of atoms/points building the coordination variable. ", & usage="ATOMS_FROM {integer} {integer} ..", repeats=.TRUE., & n_var=-1, type_of_var=integer_t) @@ -406,7 +406,7 @@ CONTAINS CALL keyword_release(keyword) CALL keyword_create(keyword, __LOCATION__, name="ATOMS_TO", & - variants=(/"POINTS_TO"/), & + variants=["POINTS_TO"], & description="Specify indexes of atoms/points building the coordination variable. ", & usage="ATOMS_TO {integer} {integer} ..", repeats=.TRUE., & n_var=-1, type_of_var=integer_t) @@ -433,7 +433,7 @@ CONTAINS CALL section_release(subsection) CALL keyword_create(keyword, __LOCATION__, name="R0", & - variants=(/"R_0"/), & + variants=["R_0"], & description="Specify the R0 parameter in the coordination function.", & usage="R0 {real}", default_r_val=3.0_dp, & unit_str="bohr", n_var=1) @@ -441,7 +441,7 @@ CONTAINS CALL keyword_release(keyword) CALL keyword_create(keyword, __LOCATION__, name="NN", & - variants=(/"EXPON_NUMERATOR"/), & + variants=["EXPON_NUMERATOR"], & description="Sets the value of the numerator of the exponential factor"// & " in the coordination FUNCTION.", & usage="NN {integer}", default_i_val=6, & @@ -450,7 +450,7 @@ CONTAINS CALL keyword_release(keyword) CALL keyword_create(keyword, __LOCATION__, name="ND", & - variants=(/"EXPON_DENOMINATOR"/), & + variants=["EXPON_DENOMINATOR"], & description="Sets the value of the denominator of the exponential factor"// & " in the coordination FUNCTION.", & usage="ND {integer}", default_i_val=12, & @@ -488,7 +488,7 @@ CONTAINS NULLIFY (subsection, keyword) CALL keyword_create(keyword, __LOCATION__, name="ATOMS_FROM", & - variants=(/"POINTS_FROM"/), & + variants=["POINTS_FROM"], & description="Specify indexes of atoms/points building the coordination variable. ", & usage="ATOMS_FROM {integer} {integer} ..", repeats=.TRUE., & n_var=-1, type_of_var=integer_t) @@ -496,7 +496,7 @@ CONTAINS CALL keyword_release(keyword) CALL keyword_create(keyword, __LOCATION__, name="ATOMS_TO", & - variants=(/"POINTS_TO"/), & + variants=["POINTS_TO"], & description="Specify indexes of atoms/points building the coordination variable. ", & usage="ATOMS_TO {integer} {integer} ..", repeats=.TRUE., & n_var=-1, type_of_var=integer_t) @@ -523,7 +523,7 @@ CONTAINS CALL section_release(subsection) CALL keyword_create(keyword, __LOCATION__, name="R0", & - variants=(/"R_0"/), & + variants=["R_0"], & description="Specify the R0 parameter in the coordination function.", & usage="R0 {real}", default_r_val=3.0_dp, & n_var=1) @@ -531,7 +531,7 @@ CONTAINS CALL keyword_release(keyword) CALL keyword_create(keyword, __LOCATION__, name="NN", & - variants=(/"EXPON_NUMERATOR"/), & + variants=["EXPON_NUMERATOR"], & description="Sets the value of the numerator of the exponential factor"// & " in the coordination FUNCTION.", & usage="NN {integer}", default_i_val=6, & @@ -540,7 +540,7 @@ CONTAINS CALL keyword_release(keyword) CALL keyword_create(keyword, __LOCATION__, name="ND", & - variants=(/"EXPON_DENOMINATOR"/), & + variants=["EXPON_DENOMINATOR"], & description="Sets the value of the denominator of the exponential factor"// & " in the coordination FUNCTION.", & usage="ND {integer}", default_i_val=12, & @@ -549,7 +549,7 @@ CONTAINS CALL keyword_release(keyword) CALL keyword_create(keyword, __LOCATION__, name="n0", & - variants=(/"n_0"/), & + variants=["n_0"], & description="Specify the n0 parameter that sets the coordination of the species.", & usage="n0 {integer}", default_i_val=4, & n_var=1) @@ -583,7 +583,7 @@ CONTAINS NULLIFY (subsection, keyword) CALL keyword_create(keyword, __LOCATION__, name="ATOMS", & - variants=(/"POINTS"/), & + variants=["POINTS"], & description="Specify indexes of atoms/points defyining the gyration radius variable. ", & usage="ATOMS {integer} {integer} ..", repeats=.TRUE., & n_var=-1, type_of_var=integer_t) @@ -624,7 +624,7 @@ CONTAINS NULLIFY (keyword, subsection) CALL keyword_create(keyword, __LOCATION__, name="ATOMS", & - variants=(/"POINTS"/), & + variants=["POINTS"], & description="Specifies the indexes of atoms/points for the two bonds d1=(1-2) d2=(3-4).", & usage="ATOMS {integer} {integer} {integer} {integer}", & n_var=4, type_of_var=integer_t) @@ -673,7 +673,7 @@ CONTAINS NULLIFY (keyword, subsection) CALL keyword_create(keyword, __LOCATION__, name="ATOMS", & - variants=(/"POINTS"/), & + variants=["POINTS"], & description="Specifies the indexes of atoms/points defining the torsion.", & usage="ATOMS {integer} {integer} {integer} {integer}", & n_var=4, type_of_var=integer_t) @@ -763,7 +763,7 @@ CONTAINS NULLIFY (keyword, subsection) CALL keyword_create(keyword, __LOCATION__, name="ATOMS", & - variants=(/"POINTS"/), & + variants=["POINTS"], & description="Specifies the indexes of atoms/points defining the angle.", & usage="ATOMS {integer} {integer} {integer}", & n_var=3, type_of_var=integer_t) @@ -795,7 +795,7 @@ CONTAINS NULLIFY (keyword, subsection) CALL keyword_create(keyword, __LOCATION__, name="ATOMS", & - variants=(/"POINTS"/), & + variants=["POINTS"], & description="Specifies the indexes of atoms/points defining the distance.", & usage="ATOMS {integer} {integer}", & n_var=2, type_of_var=integer_t) @@ -805,7 +805,7 @@ CONTAINS description="Define the axes along which the colvar should be evaluated", & usage="AXIS (XYZ | X | Y | Z | XY| XZ | YZ)", & enum_c_vals=s2a("XYZ", "X", "Y", "Z", "XY", "XZ", "YZ"), & - enum_i_vals=(/do_clv_xyz, do_clv_x, do_clv_y, do_clv_z, do_clv_xy, do_clv_xz, do_clv_yz/), & + enum_i_vals=[do_clv_xyz, do_clv_x, do_clv_y, do_clv_z, do_clv_xy, do_clv_xz, do_clv_yz], & default_i_val=do_clv_xyz) CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) @@ -846,7 +846,7 @@ CONTAINS NULLIFY (keyword, subsection) CALL keyword_create(keyword, __LOCATION__, name="ATOM", & - variants=(/"POINT"/), & + variants=["POINT"], & description="Specifies the index of the atom/point.", & usage="ATOM {integer}", & n_var=1, type_of_var=integer_t) @@ -858,7 +858,7 @@ CONTAINS "as a colvar.", & usage="COMPONENT (XYZ | X | Y | Z | XY| XZ | YZ)", & enum_c_vals=s2a("XYZ", "X", "Y", "Z", "XY", "XZ", "YZ"), & - enum_i_vals=(/do_clv_xyz, do_clv_x, do_clv_y, do_clv_z, do_clv_xy, do_clv_xz, do_clv_yz/), & + enum_i_vals=[do_clv_xyz, do_clv_x, do_clv_y, do_clv_z, do_clv_xy, do_clv_xz, do_clv_yz], & default_i_val=do_clv_xyz) CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) @@ -905,7 +905,7 @@ CONTAINS NULLIFY (keyword, subsection) CALL keyword_create(keyword, __LOCATION__, name="ATOMS", & - variants=(/"POINTS"/), & + variants=["POINTS"], & description="Specifies the index of the atoms/points A and B.", & usage="ATOMS {integer} {integer}", & n_var=2, type_of_var=integer_t) @@ -917,7 +917,7 @@ CONTAINS "as a colvar for atom A.", & usage="COMPONENT_A (XYZ | X | Y | Z | XY| XZ | YZ)", & enum_c_vals=s2a("XYZ", "X", "Y", "Z", "XY", "XZ", "YZ"), & - enum_i_vals=(/do_clv_xyz, do_clv_x, do_clv_y, do_clv_z, do_clv_xy, do_clv_xz, do_clv_yz/), & + enum_i_vals=[do_clv_xyz, do_clv_x, do_clv_y, do_clv_z, do_clv_xy, do_clv_xz, do_clv_yz], & default_i_val=do_clv_xyz) CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) @@ -927,7 +927,7 @@ CONTAINS "as a colvar for atom B.", & usage="COMPONENT_B (XYZ | X | Y | Z | XY| XZ | YZ)", & enum_c_vals=s2a("XYZ", "X", "Y", "Z", "XY", "XZ", "YZ"), & - enum_i_vals=(/do_clv_xyz, do_clv_x, do_clv_y, do_clv_z, do_clv_xy, do_clv_xz, do_clv_yz/), & + enum_i_vals=[do_clv_xyz, do_clv_x, do_clv_y, do_clv_z, do_clv_xy, do_clv_xz, do_clv_yz], & default_i_val=do_clv_xyz) CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) @@ -1053,7 +1053,7 @@ CONTAINS CALL keyword_release(keyword) CALL keyword_create(keyword, __LOCATION__, name="ATOMS_PLANE", & - variants=(/"POINTS_PLANE"/), & + variants=["POINTS_PLANE"], & description="Specifies the indexes of atoms/points defining the plane.", & usage="ATOMS_PLANE ", & n_var=3, type_of_var=integer_t) @@ -1061,7 +1061,7 @@ CONTAINS CALL keyword_release(keyword) CALL keyword_create(keyword, __LOCATION__, name="ATOM_POINT", & - variants=(/"POINT_POINT"/), & + variants=["POINT_POINT"], & description="Specifies the atom/point index defining the point.", & usage="ATOM_POINT ", & n_var=1, type_of_var=integer_t) @@ -1107,7 +1107,7 @@ CONTAINS enum_c_vals=s2a("ATOMS", "VECTOR"), & enum_desc=s2a("Plane defined by the position of 3 atoms", & "Plane defined by a fixed normal vector"), & - enum_i_vals=(/plane_def_atoms, plane_def_vec/)) + enum_i_vals=[plane_def_atoms, plane_def_vec]) CALL section_add_keyword(subsection, keyword) CALL keyword_release(keyword) @@ -1158,7 +1158,7 @@ CONTAINS enum_c_vals=s2a("GEO_CENTER", "FIX_POINT"), & enum_desc=s2a("Computes the geometrical center of the listed atoms", & "Defines a fixed point in space"), & - enum_i_vals=(/do_clv_geo_center, do_clv_fix_point/), & + enum_i_vals=[do_clv_geo_center, do_clv_fix_point], & default_i_val=do_clv_geo_center) CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) @@ -1207,7 +1207,7 @@ CONTAINS NULLIFY (keyword, subsection) CALL keyword_create(keyword, __LOCATION__, name="ATOMS_FROM", & - variants=(/"POINTS_FROM"/), & + variants=["POINTS_FROM"], & description="Specify indexes of atoms/points building the coordination variable. ", & usage="ATOMS_FROM {integer} {integer} ..", repeats=.TRUE., & n_var=-1, type_of_var=integer_t) @@ -1215,7 +1215,7 @@ CONTAINS CALL keyword_release(keyword) CALL keyword_create(keyword, __LOCATION__, name="ATOMS_TO", & - variants=(/"POINTS_TO"/), & + variants=["POINTS_TO"], & description="Specify indexes of atoms/points building the coordination variable. ", & usage="ATOMS_TO {integer} {integer} ..", repeats=.TRUE., & n_var=-1, type_of_var=integer_t) @@ -1311,7 +1311,7 @@ CONTAINS CALL keyword_release(keyword) CALL keyword_create(keyword, __LOCATION__, name="pOO", & - variants=(/"EXPON_NUMERATORA"/), & + variants=["EXPON_NUMERATORA"], & description="Sets the value of the numerator of the exponential factor"// & " in the coordination function: number of oxygens per water oxygen.", & usage="pOO {integer}", default_i_val=6, & @@ -1320,7 +1320,7 @@ CONTAINS CALL keyword_release(keyword) CALL keyword_create(keyword, __LOCATION__, name="qOO", & - variants=(/"EXPON_DENOMINATORA"/), & + variants=["EXPON_DENOMINATORA"], & description="Sets the value of the denominator of the exponential factor"// & " in the coordination function: number of oxygens per water oxygen.", & usage="qOO {integer}", default_i_val=12, & @@ -1337,7 +1337,7 @@ CONTAINS CALL keyword_release(keyword) CALL keyword_create(keyword, __LOCATION__, name="pOH", & - variants=(/"EXPON_NUMERATORB"/), & + variants=["EXPON_NUMERATORB"], & description="Sets the value of the numerator of the exponential factor"// & " in the coordination function: number of hydrogens per water molecule.", & usage="pOH {integer}", default_i_val=6, & @@ -1346,7 +1346,7 @@ CONTAINS CALL keyword_release(keyword) CALL keyword_create(keyword, __LOCATION__, name="qOH", & - variants=(/"EXPON_DENOMINATORB"/), & + variants=["EXPON_DENOMINATORB"], & description="Sets the value of the denominator of the exponential factor"// & " in the coordination function: number of hydrogens per water molecule.", & usage="qOH {integer}", default_i_val=12, & @@ -1362,7 +1362,7 @@ CONTAINS CALL keyword_release(keyword) CALL keyword_create(keyword, __LOCATION__, name="pM", & - variants=(/"EXPON_NUMERATOR"/), & + variants=["EXPON_NUMERATOR"], & description="Sets the value of the numerator of the exponential factor"// & " in the M function.", & usage="pM {integer}", default_i_val=8, & @@ -1371,7 +1371,7 @@ CONTAINS CALL keyword_release(keyword) CALL keyword_create(keyword, __LOCATION__, name="qM", & - variants=(/"EXPON_DENOMINATOR"/), & + variants=["EXPON_DENOMINATOR"], & description="Sets the value of the denominator of the exponential factor"// & " in the M function.", & usage="qM {integer}", default_i_val=16, & @@ -1620,7 +1620,7 @@ CONTAINS CALL keyword_release(keyword) CALL keyword_create(keyword, __LOCATION__, name="LAMBDA", & - variants=(/"LAMBDA"/), & + variants=["LAMBDA"], & description="Specifies the LAMBDA parameter carboxylic acid function.", & usage="LAMBDA {real}", default_r_val=20.0_dp, & n_var=1) @@ -1794,7 +1794,7 @@ CONTAINS CALL keyword_release(keyword) CALL keyword_create(keyword, __LOCATION__, name="LAMBDA", & - variants=(/"LAMBDA"/), & + variants=["LAMBDA"], & description="Specifies the LAMBDA parameter carboxylic acid function.", & usage="LAMBDA {real}", default_r_val=10.0_dp, & n_var=1) @@ -1828,7 +1828,7 @@ CONTAINS " with WEIGHT_LIST a list of weights is expected from input.", & usage="SUBSET_TYPE ALL", & enum_c_vals=s2a("ALL", "LIST", "WEIGHT_LIST"), & - enum_i_vals=(/rmsd_all, rmsd_list, rmsd_weightlist/), & + enum_i_vals=[rmsd_all, rmsd_list, rmsd_weightlist], & default_i_val=rmsd_all) CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) @@ -1890,7 +1890,7 @@ CONTAINS "both in the Q-dimensional colvar and 3N-Q remaining coordinates. "// & "For the details of the function see cited literature.", & n_keywords=1, n_subsections=0, repeats=.FALSE., & - citations=(/Branduardi2007/)) + citations=[Branduardi2007]) CALL keywords_colvar_path(section) END SUBROUTINE create_colvar_rpath_section @@ -1911,7 +1911,7 @@ CONTAINS "both in the Q-dimensional colvar and 3N-Q remaining coordinates. "// & "For the details of the function see cited literature.", & n_keywords=1, n_subsections=0, repeats=.FALSE., & - citations=(/Branduardi2007/)) + citations=[Branduardi2007]) CALL keywords_colvar_path(section) END SUBROUTINE create_colvar_dpath_section @@ -1951,7 +1951,7 @@ CONTAINS description="Define the subsytem used to compute the RMSD", & usage="SUBSET_TYPE ALL", & enum_c_vals=s2a("ALL", "LIST"), & - enum_i_vals=(/rmsd_all, rmsd_list/), & + enum_i_vals=[rmsd_all, rmsd_list], & default_i_val=rmsd_all) CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) @@ -2185,7 +2185,7 @@ CONTAINS CALL keyword_release(keyword) CALL keyword_create(keyword, __LOCATION__, name="ATOMS", & - variants=(/"POINTS"/), & + variants=["POINTS"], & description="Specifies the indexes of atoms/points defining the bond (Od, H, Oa).", & usage="ATOMS {integer} {integer} {integer}", & n_var=3, type_of_var=integer_t, repeats=.TRUE.) @@ -2239,7 +2239,7 @@ CONTAINS CALL keyword_release(keyword) CALL keyword_create(keyword, __LOCATION__, name="ATOMS", & - variants=(/"POINTS"/), & + variants=["POINTS"], & description="Specifies the indexes of atoms/points defining the bond (Od, H, Oa).", & usage="ATOMS {integer} {integer} {integer}", & n_var=3, type_of_var=integer_t, repeats=.TRUE.) @@ -2273,7 +2273,7 @@ CONTAINS NULLIFY (keyword, subsection) CALL keyword_create(keyword, __LOCATION__, name="ATOMS", & - variants=(/"POINTS"/), & + variants=["POINTS"], & description="Specifies the indexes of atoms/points defining the ring. "// & "At least 4 Atoms are needed.", & usage="ATOMS {integer} {integer} {integer} ..", & diff --git a/src/input_cp2k_constraints.F b/src/input_cp2k_constraints.F index 60943a0d97..1347bbc6f0 100644 --- a/src/input_cp2k_constraints.F +++ b/src/input_cp2k_constraints.F @@ -273,7 +273,7 @@ CONTAINS CALL keyword_release(keyword) CALL keyword_create(keyword, __LOCATION__, name="MOLNAME", & - variants=(/"SEGNAME"/), & + variants=["SEGNAME"], & description="Specifies the name of the molecule on which the constraint will be applied.", & usage="MOLNAME {character}", n_var=1, type_of_var=char_t) CALL section_add_keyword(section, keyword) @@ -352,9 +352,9 @@ CONTAINS usage="COMPONENTS_TO_FIX (x|y|z|xy|xz|yz|xyz)", & default_i_val=use_perd_xyz, & enum_c_vals=s2a("x", "y", "z", "xy", "xz", "yz", "xyz"), & - enum_i_vals=(/use_perd_x, use_perd_y, use_perd_z, & - use_perd_xy, use_perd_xz, use_perd_yz, & - use_perd_xyz/), & + enum_i_vals=[use_perd_x, use_perd_y, use_perd_z, & + use_perd_xy, use_perd_xz, use_perd_yz, & + use_perd_xyz], & enum_desc=s2a("Fix only X component", & "Fix only Y component", & "Fix only Z component", & @@ -375,7 +375,7 @@ CONTAINS CALL keyword_release(keyword) CALL keyword_create(keyword, __LOCATION__, name="MOLNAME", & - variants=(/"SEGNAME"/), & + variants=["SEGNAME"], & description="Specifies the name of the molecule to fix", & usage="MOLNAME WAT MEOH", repeats=.TRUE., & n_var=-1, type_of_var=char_t) @@ -384,11 +384,11 @@ CONTAINS CALL keyword_create( & keyword, __LOCATION__, name="MM_SUBSYS", & - variants=(/"PROTEIN"/), & + variants=["PROTEIN"], & description="In a QM/MM run all MM atoms are fixed according to the argument.", & usage="MM_SUBSYS (NONE|ATOMIC|MOLECULAR)", & enum_c_vals=s2a("NONE", "ATOMIC", "MOLECULAR"), & - enum_i_vals=(/do_constr_none, do_constr_atomic, do_constr_molec/), & + enum_i_vals=[do_constr_none, do_constr_atomic, do_constr_molec], & enum_desc=s2a("fix nothing", & "only the MM atoms itself", & "the full molecule/residue that contains a MM atom (i.e. some QM atoms might be fixed as well)"), & @@ -404,7 +404,7 @@ CONTAINS enum_desc=s2a("fix nothing", & "only the QM atoms itself", & "the full molecule/residue that contains a QM atom (i.e. some MM atoms might be fixed as well)"), & - enum_i_vals=(/do_constr_none, do_constr_atomic, do_constr_molec/), & + enum_i_vals=[do_constr_none, do_constr_atomic, do_constr_molec], & default_i_val=do_constr_none, repeats=.FALSE.) CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) @@ -446,7 +446,7 @@ CONTAINS ! Integer CALL keyword_create(keyword, __LOCATION__, name="MOLECULE", & - variants=(/"MOL"/), & + variants=["MOL"], & description="Specifies the molecule kind number on which constraint will be applied."// & " MOLECULE and MOLNAME keyword exclude themself mutually.", & usage="MOL {integer}", n_var=1, type_of_var=integer_t) @@ -454,7 +454,7 @@ CONTAINS CALL keyword_release(keyword) CALL keyword_create(keyword, __LOCATION__, name="MOLNAME", & - variants=(/"SEGNAME"/), & + variants=["SEGNAME"], & description="Specifies the name of the molecule on which the constraint will be applied.", & usage="MOLNAME {character}", n_var=1, type_of_var=char_t) CALL section_add_keyword(section, keyword) @@ -533,7 +533,7 @@ CONTAINS CALL keyword_release(keyword) CALL keyword_create(keyword, __LOCATION__, name="MOLNAME", & - variants=(/"SEGNAME"/), & + variants=["SEGNAME"], & description="Specifies the names of the molecule on which the constraint will be applied.", & usage="MOLNAME {character} .. {character} ", n_var=-1, & type_of_var=char_t) @@ -583,7 +583,7 @@ CONTAINS ! Integer CALL keyword_create(keyword, __LOCATION__, name="MOLECULE", & - variants=(/"MOL"/), & + variants=["MOL"], & description="Specifies the molecule number on which constraint will be applied."// & " MOLECULE and MOLNAME keyword exclude themself mutually.", & usage="MOL {integer}", n_var=1, type_of_var=integer_t) @@ -591,7 +591,7 @@ CONTAINS CALL keyword_release(keyword) CALL keyword_create(keyword, __LOCATION__, name="MOLNAME", & - variants=(/"SEGNAME"/), & + variants=["SEGNAME"], & description="Specifies the name of the molecule on which the constraint will be applied.", & usage="MOLNAME {character}", n_var=1, type_of_var=char_t) CALL section_add_keyword(section, keyword) @@ -654,7 +654,7 @@ CONTAINS ! Integer CALL keyword_create(keyword, __LOCATION__, name="MOLECULE", & - variants=(/"MOL"/), & + variants=["MOL"], & description="Specifies the molecule number on which constraint will be applied."// & " MOLECULE and MOLNAME keyword exclude themself mutually.", & usage="MOL {integer}", n_var=1, type_of_var=integer_t) @@ -662,7 +662,7 @@ CONTAINS CALL keyword_release(keyword) CALL keyword_create(keyword, __LOCATION__, name="MOLNAME", & - variants=(/"SEGNAME"/), & + variants=["SEGNAME"], & description="Specifies the name of the molecule on which the constraint will be applied.", & usage="MOLNAME {character}", n_var=1, type_of_var=char_t) CALL section_add_keyword(section, keyword) diff --git a/src/input_cp2k_dft.F b/src/input_cp2k_dft.F index 4016436e06..31f72000ec 100644 --- a/src/input_cp2k_dft.F +++ b/src/input_cp2k_dft.F @@ -144,7 +144,7 @@ CONTAINS CALL keyword_release(keyword) CALL keyword_create(keyword, __LOCATION__, name="WFN_RESTART_FILE_NAME", & - variants=(/"RESTART_FILE_NAME"/), & + variants=["RESTART_FILE_NAME"], & description="Name of the wavefunction restart file, may include a path."// & " If no file is specified, the default is to open the file as generated by the wfn restart print key.", & usage="WFN_RESTART_FILE_NAME ", & @@ -166,7 +166,7 @@ CONTAINS CALL keyword_release(keyword) CALL keyword_create(keyword, __LOCATION__, & name="ROKS", & - variants=(/"RESTRICTED_OPEN_KOHN_SHAM"/), & + variants=["RESTRICTED_OPEN_KOHN_SHAM"], & description="Requests a restricted open Kohn-Sham calculation", & usage="ROKS", & default_l_val=.FALSE., & @@ -175,7 +175,7 @@ CONTAINS CALL keyword_release(keyword) CALL keyword_create(keyword, __LOCATION__, & name="MULTIPLICITY", & - variants=(/"MULTIP"/), & + variants=["MULTIP"], & description="Two times the total spin plus one. "// & "Specify 3 for a triplet, 4 for a quartet, "// & "and so on. Default is 1 (singlet) for an "// & @@ -197,7 +197,7 @@ CONTAINS description="Method employed for the calculation of the DFT+U contribution", & repeats=.FALSE., & enum_c_vals=s2a("LOWDIN", "MULLIKEN", "MULLIKEN_CHARGES"), & - enum_i_vals=(/plus_u_lowdin, plus_u_mulliken, plus_u_mulliken_charges/), & + enum_i_vals=[plus_u_lowdin, plus_u_mulliken, plus_u_mulliken_charges], & enum_desc=s2a("Method based on Lowdin population analysis "// & "(computationally expensive, since the diagonalization of the "// & "overlap matrix is required, but possibly more robust than Mulliken)", & @@ -212,7 +212,7 @@ CONTAINS CALL keyword_create(keyword, __LOCATION__, & name="RELAX_MULTIPLICITY", & - variants=(/"RELAX_MULTIP"/), & + variants=["RELAX_MULTIP"], & description="Tolerance in Hartrees. Do not enforce the occupation "// & "of alpha and beta MOs due to the initially "// & "defined multiplicity, but rather follow the Aufbau principle. "// & @@ -248,7 +248,7 @@ CONTAINS description="Specify size of automatically generated auxiliary (RI) basis sets: "// & "Options={small,medium,large,huge}", & usage="AUTO_BASIS {basis_type} {basis_size}", & - type_of_var=char_t, repeats=.TRUE., n_var=-1, default_c_vals=(/"X", "X"/)) + type_of_var=char_t, repeats=.TRUE., n_var=-1, default_c_vals=["X", "X"]) CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) @@ -263,7 +263,7 @@ CONTAINS usage="SURF_DIP", & default_l_val=.FALSE., & lone_keyword_l_val=.TRUE., & - citations=(/Bengtsson1999/)) + citations=[Bengtsson1999]) CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) @@ -271,7 +271,7 @@ CONTAINS name="SURF_DIP_DIR", & description="Cartesian axis parallel to surface normal.", & enum_c_vals=s2a("X", "Y", "Z"), & - enum_i_vals=(/1, 2, 3/), & + enum_i_vals=[1, 2, 3], & enum_desc=s2a("Along x", "Along y", "Along z"), & n_var=1, & default_i_val=3, & @@ -319,7 +319,7 @@ CONTAINS name="SORT_BASIS", & description="Sort basis sets according to a certain criterion. ", & enum_c_vals=s2a("DEFAULT", "EXP"), & - enum_i_vals=(/basis_sort_default, basis_sort_zet/), & + enum_i_vals=[basis_sort_default, basis_sort_zet], & enum_desc=s2a("don't sort", "sort w.r.t. exponent"), & default_i_val=basis_sort_default, & usage="SORT_BASIS EXP") @@ -638,8 +638,8 @@ CONTAINS description="Defines the weight used to define the center of the sphere"// & " (if ATOM_LIST is provided)", & usage="WEIGHT_TYPE (UNIT|MASS)", & - enum_c_vals=(/"UNIT", "MASS"/), & - enum_i_vals=(/weight_type_unit, weight_type_mass/), & + enum_c_vals=["UNIT", "MASS"], & + enum_i_vals=[weight_type_unit, weight_type_mass], & default_i_val=weight_type_unit) CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) @@ -668,7 +668,7 @@ CONTAINS CALL section_create(section, __LOCATION__, name="AUXILIARY_DENSITY_MATRIX_METHOD", & description="Parameters needed for the ADMM method.", & n_keywords=1, n_subsections=1, repeats=.FALSE., & - citations=(/Guidon2010/)) + citations=[Guidon2010]) CALL keyword_create( & keyword, __LOCATION__, & @@ -682,9 +682,9 @@ CONTAINS "ADMMS method from Merlot2014", & "ADMMP method from Merlot2014", & "ADMMQ method from Merlot2014"), & - enum_i_vals=(/no_admm_type, admm1_type, admm2_type, admms_type, admmp_type, admmq_type/), & + enum_i_vals=[no_admm_type, admm1_type, admm2_type, admms_type, admmp_type, admmq_type], & default_i_val=no_admm_type, & - citations=(/Guidon2010, Merlot2014/)) + citations=[Guidon2010, Merlot2014]) CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) @@ -693,9 +693,9 @@ CONTAINS name="ADMM_PURIFICATION_METHOD", & description="Method that shall be used for wavefunction fitting. Use MO_DIAG for MD.", & enum_c_vals=s2a("NONE", "CAUCHY", "CAUCHY_SUBSPACE", "MO_DIAG", "MO_NO_DIAG", "MCWEENY", "NONE_DM"), & - enum_i_vals=(/do_admm_purify_none, do_admm_purify_cauchy, do_admm_purify_cauchy_subspace, & - do_admm_purify_mo_diag, do_admm_purify_mo_no_diag, & - do_admm_purify_mcweeny, do_admm_purify_none_dm/), & + enum_i_vals=[do_admm_purify_none, do_admm_purify_cauchy, do_admm_purify_cauchy_subspace, & + do_admm_purify_mo_diag, do_admm_purify_mo_no_diag, & + do_admm_purify_mcweeny, do_admm_purify_none_dm], & enum_desc=s2a("Do not apply any purification", & "Perform purification via general Cauchy representation", & "Perform purification via Cauchy representation in occupied subspace", & @@ -713,8 +713,8 @@ CONTAINS description="Method that shall be used for wavefunction fitting. Use BASIS_PROJECTION for MD.", & enum_c_vals=s2a("BASIS_PROJECTION", "BLOCKED_PROJECTION_PURIFY_FULL", "BLOCKED_PROJECTION", & "CHARGE_CONSTRAINED_PROJECTION"), & - enum_i_vals=(/do_admm_basis_projection, do_admm_blocking_purify_full, do_admm_blocked_projection, & - do_admm_charge_constrained_projection/), & + enum_i_vals=[do_admm_basis_projection, do_admm_blocking_purify_full, do_admm_blocked_projection, & + do_admm_charge_constrained_projection], & enum_desc=s2a("Construct auxiliary density matrix from auxiliary basis.", & "Construct auxiliary density from a blocked Fock matrix,"// & " but use the original matrix for purification.", & @@ -729,7 +729,7 @@ CONTAINS name="EXCH_SCALING_MODEL", & description="Scaling of the exchange correction calculated by the auxiliary density matrix.", & enum_c_vals=s2a("NONE", "MERLOT"), & - enum_i_vals=(/do_admm_exch_scaling_none, do_admm_exch_scaling_merlot/), & + enum_i_vals=[do_admm_exch_scaling_none, do_admm_exch_scaling_merlot], & enum_desc=s2a("No scaling is enabled, refers to methods ADMM1, ADMM2 or ADMMQ.", & "Exchange scaling according to Merlot (2014)"), & default_i_val=do_admm_exch_scaling_none) @@ -743,11 +743,11 @@ CONTAINS "LibXC implementations require linking with LibXC", & enum_c_vals=s2a("DEFAULT", "PBEX", "NONE", "OPTX", "BECKE88X", & "PBEX_LIBXC", "BECKE88X_LIBXC", "OPTX_LIBXC", "DEFAULT_LIBXC", "LDA_X_LIBXC"), & - enum_i_vals=(/do_admm_aux_exch_func_default, do_admm_aux_exch_func_pbex, & - do_admm_aux_exch_func_none, do_admm_aux_exch_func_opt, do_admm_aux_exch_func_bee, & - do_admm_aux_exch_func_pbex_libxc, do_admm_aux_exch_func_bee_libxc, & - do_admm_aux_exch_func_opt_libxc, do_admm_aux_exch_func_default_libxc, & - do_admm_aux_exch_func_sx_libxc/), & + enum_i_vals=[do_admm_aux_exch_func_default, do_admm_aux_exch_func_pbex, & + do_admm_aux_exch_func_none, do_admm_aux_exch_func_opt, do_admm_aux_exch_func_bee, & + do_admm_aux_exch_func_pbex_libxc, do_admm_aux_exch_func_bee_libxc, & + do_admm_aux_exch_func_opt_libxc, do_admm_aux_exch_func_default_libxc, & + do_admm_aux_exch_func_sx_libxc], & enum_desc=s2a("Use PBE-based corrections according to the chosen interaction operator.", & "Use PBEX functional for exchange correction.", & "No correction: X(D)-x(d)-> 0.", & @@ -809,7 +809,7 @@ CONTAINS description="Setup parameters for density fitting (Bloechl charges or density derived "// & "atomic point charges (DDAPC) charges)", & n_keywords=7, n_subsections=0, repeats=.FALSE., & - citations=(/Blochl1995/)) + citations=[Blochl1995]) CALL keyword_create(keyword, __LOCATION__, name="NUM_GAUSS", & description="Specifies the numbers of gaussian used to fit the QM density for each atomic site.", & @@ -885,7 +885,7 @@ CONTAINS description="type of relativistic correction used", & usage="method (NONE|DKH|ZORA)", default_i_val=rel_none, & enum_c_vals=s2a("NONE", "DKH", "ZORA"), & - enum_i_vals=(/rel_none, rel_dkh, rel_zora/), & + enum_i_vals=[rel_none, rel_dkh, rel_zora], & enum_desc=s2a("Use no relativistic correction", & "Use Douglas-Kroll-Hess method", & "Use ZORA method")) @@ -905,7 +905,7 @@ CONTAINS enum_desc=s2a("Full ZORA method (not implemented)", & "ZORA with atomic model potential", & "Scaled ZORA with atomic model potential"), & - enum_i_vals=(/rel_zora_full, rel_zora_mp, rel_sczora_mp/)) + enum_i_vals=[rel_zora_full, rel_zora_mp, rel_sczora_mp]) CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) @@ -913,7 +913,7 @@ CONTAINS description="Type of DKH transformation", & usage="transformation (FULL|MOLECULE|ATOM)", default_i_val=rel_trans_atom, & enum_c_vals=s2a("FULL", "MOLECULE", "ATOM"), & - enum_i_vals=(/rel_trans_full, rel_trans_molecule, rel_trans_atom/), & + enum_i_vals=[rel_trans_full, rel_trans_molecule, rel_trans_atom], & enum_desc=s2a("Use full matrix transformation", & "Use transformation blocked by molecule", & "Use atomic blocks")) @@ -930,7 +930,7 @@ CONTAINS description="External potential used in DKH transformation, full 1/r or erfc(r)/r", & usage="POTENTIAL {FULL,ERFC}", default_i_val=rel_pot_erfc, & enum_c_vals=s2a("FULL", "ERFC"), & - enum_i_vals=(/rel_pot_full, rel_pot_erfc/)) + enum_i_vals=[rel_pot_full, rel_pot_erfc]) CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) @@ -952,7 +952,7 @@ CONTAINS description="Specifies the parameters for a Kim-Gordon-like partitioning"// & " into molecular subunits", & n_keywords=0, n_subsections=1, repeats=.FALSE., & - citations=(/Iannuzzi2006, Brelaz1979, Andermatt2016/)) + citations=[Iannuzzi2006, Brelaz1979, Andermatt2016]) NULLIFY (keyword, subsection, print_key) @@ -973,7 +973,7 @@ CONTAINS enum_c_vals=s2a("DSATUR", "GREEDY"), & enum_desc=s2a("Maximum degree of saturation, relatively accurate", & "Greedy, fast coloring, less accurate"), & - enum_i_vals=(/kg_color_dsatur, kg_color_greedy/)) + enum_i_vals=[kg_color_dsatur, kg_color_greedy]) CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) @@ -986,7 +986,7 @@ CONTAINS "Use full embedding potential with RI density fitting", & "Use sum of atomic model potentials", & "Do not use kinetic energy embedding"), & - enum_i_vals=(/kg_tnadd_embed, kg_tnadd_embed_ri, kg_tnadd_atomic, kg_tnadd_none/)) + enum_i_vals=[kg_tnadd_embed, kg_tnadd_embed_ri, kg_tnadd_atomic, kg_tnadd_none]) CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) @@ -1099,7 +1099,7 @@ CONTAINS CALL keyword_create(keyword, __LOCATION__, & name="MULTIPLICITY", & - variants=(/"MULTIP"/), & + variants=["MULTIP"], & description="Specify for each fragment the multiplicity. Two times the total spin plus one. "// & "Specify 3 for a triplet, 4 for a quartet,and so on. Default is 1 (singlet) for an "// & "even number and 2 (doublet) for an odd number of electrons.", & @@ -1264,7 +1264,7 @@ CONTAINS CALL keyword_release(keyword) CALL keyword_create(keyword, __LOCATION__, name="REL_CUTOFF", & - variants=(/"RELATIVE_CUTOFF"/), & + variants=["RELATIVE_CUTOFF"], & description="Determines the grid at which a Gaussian is mapped,"// & " giving the cutoff used for a gaussian with alpha=1."// & " A value 50+-10Ry might be required for highly accurate results,"// & @@ -1298,7 +1298,7 @@ CONTAINS CALL keyword_release(keyword) CALL keyword_create(keyword, __LOCATION__, name="MULTIGRID_CUTOFF", & - variants=(/"CUTOFF_LIST"/), & + variants=["CUTOFF_LIST"], & description="List of cutoff values to set up multigrids manually", & usage="MULTIGRID_CUTOFF 200.0 100.0 ", & n_var=-1, & @@ -1343,8 +1343,8 @@ CONTAINS usage="kind spline3", & default_i_val=pw_interp, & enum_c_vals=s2a("pw", "spline3_nopbc", "spline3"), & - enum_i_vals=(/pw_interp, & - spline3_nopbc_interp, spline3_pbc_interp/)) + enum_i_vals=[pw_interp, & + spline3_nopbc_interp, spline3_pbc_interp]) CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) @@ -1363,8 +1363,8 @@ CONTAINS default_i_val=precond_spl3_aint, & enum_c_vals=s2a("copy", "spl3_nopbc_aint1", "spl3_nopbc_aint2", & "spl3_nopbc_precond1", "spl3_nopbc_precond2", "spl3_nopbc_precond3"), & - enum_i_vals=(/no_precond, precond_spl3_aint, precond_spl3_aint2, & - precond_spl3_1, precond_spl3_2, precond_spl3_3/)) + enum_i_vals=[no_precond, precond_spl3_aint, precond_spl3_aint2, & + precond_spl3_1, precond_spl3_2, precond_spl3_3]) CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) @@ -1375,8 +1375,8 @@ CONTAINS default_i_val=precond_spl3_3, & enum_c_vals=s2a("copy", "spl3_nopbc_aint1", "spl3_nopbc_aint2", & "spl3_nopbc_precond1", "spl3_nopbc_precond2", "spl3_nopbc_precond3"), & - enum_i_vals=(/no_precond, precond_spl3_aint, precond_spl3_aint2, & - precond_spl3_1, precond_spl3_2, precond_spl3_3/)) + enum_i_vals=[no_precond, precond_spl3_aint, precond_spl3_aint2, & + precond_spl3_1, precond_spl3_2, precond_spl3_3]) CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) @@ -1393,7 +1393,7 @@ CONTAINS CALL keyword_release(keyword) CALL keyword_create(keyword, __LOCATION__, name="max_iter", & - variants=(/'maxiter'/), & + variants=['maxiter'], & description="the maximum number of iterations", & usage="max_iter 200", default_i_val=100) CALL section_add_keyword(section, keyword) @@ -1404,7 +1404,7 @@ CONTAINS description="if convergence information about the linear solver"// & " of the spline methods should be printed", & print_level=medium_print_level, each_iter_names=s2a("SPLINE_FIND_COEFFS"), & - each_iter_values=(/10/), filename="__STD_OUT__", & + each_iter_values=[10], filename="__STD_OUT__", & add_last=add_last_numeric) CALL section_add_subsection(section, print_key) CALL section_release(print_key) @@ -1425,14 +1425,14 @@ CONTAINS CALL section_create(section, __LOCATION__, name="sic", & description="parameters for the self interaction correction", & n_keywords=6, n_subsections=0, repeats=.FALSE., & - citations=(/VandeVondele2005b, Perdew1981, Avezac2005/)) + citations=[VandeVondele2005b, Perdew1981, Avezac2005]) NULLIFY (keyword) CALL keyword_create(keyword, __LOCATION__, name="SIC_SCALING_A", & description="Scaling of the coulomb term in sic [experimental]", & usage="SIC_SCALING_A 0.5", & - citations=(/VandeVondele2005b/), & + citations=[VandeVondele2005b], & default_r_val=1.0_dp) CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) @@ -1440,7 +1440,7 @@ CONTAINS CALL keyword_create(keyword, __LOCATION__, name="SIC_SCALING_B", & description="Scaling of the xc term in sic [experimental]", & usage="SIC_SCALING_B 0.5", & - citations=(/VandeVondele2005b/), & + citations=[VandeVondele2005b], & default_r_val=1.0_dp) CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) @@ -1450,7 +1450,7 @@ CONTAINS usage="SIC_METHOD MAURI_US", & default_i_val=sic_none, & enum_c_vals=s2a("NONE", "MAURI_US", "MAURI_SPZ", "AD", "EXPLICIT_ORBITALS"), & - enum_i_vals=(/sic_none, sic_mauri_us, sic_mauri_spz, sic_ad, sic_eo/), & + enum_i_vals=[sic_none, sic_mauri_us, sic_mauri_spz, sic_ad, sic_eo], & enum_desc=s2a("Do not apply a sic correction", & "Employ a (scaled) correction proposed by Mauri and co-workers"// & " on the spin density / doublet unpaired orbital", & @@ -1458,7 +1458,7 @@ CONTAINS " on the spin density / doublet unpaired orbital", & "The average density correction", & "(scaled) Perdew-Zunger correction explicitly on a set of orbitals."), & - citations=(/VandeVondele2005b, Perdew1981, Avezac2005/)) + citations=[VandeVondele2005b, Perdew1981, Avezac2005]) CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) @@ -1469,7 +1469,7 @@ CONTAINS enum_c_vals=s2a("UNPAIRED", "ALL"), & enum_desc=s2a("correction for the unpaired orbitals only, requires a restricted open shell calculation", & "correction for all orbitals, requires a LSD or ROKS calculation"), & - enum_i_vals=(/sic_list_unpaired, sic_list_all/)) + enum_i_vals=[sic_list_unpaired, sic_list_all]) CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) @@ -1527,7 +1527,7 @@ CONTAINS description="Parameters needed to set up the real time propagation"// & " for the electron dynamics. This currently works only in the NVE ensemble.", & n_keywords=4, n_subsections=4, repeats=.FALSE., & - citations=(/Kunert2003, Andermatt2016/)) + citations=[Kunert2003, Andermatt2016]) CALL keyword_create(keyword, __LOCATION__, name="MAX_ITER", & description="Maximal number of iterations for the self consistent propagator loop.", & @@ -1557,7 +1557,7 @@ CONTAINS "and ARNOLDI otherwise.", & usage="MAT_EXP TAYLOR", default_i_val=do_arnoldi, & enum_c_vals=s2a("TAYLOR", "PADE", "ARNOLDI", "BCH", "EXACT"), & - enum_i_vals=(/do_taylor, do_pade, do_arnoldi, do_bch, do_exact/), & + enum_i_vals=[do_taylor, do_pade, do_arnoldi, do_bch, do_exact], & enum_desc=s2a("exponential is evaluated using scaling and squaring in combination"// & " with a taylor expansion of the exponential.", & "uses scaling and squaring together with the pade approximation", & @@ -1600,7 +1600,7 @@ CONTAINS description="Which propagator should be used for the orbitals", & usage="PROPAGATOR ETRS", default_i_val=do_etrs, & enum_c_vals=s2a("ETRS", "CN", "EM"), & - enum_i_vals=(/do_etrs, do_cn, do_em/), & + enum_i_vals=[do_etrs, do_cn, do_em], & enum_desc=s2a("enforced time reversible symmetry", & "Crank Nicholson propagator", & "Exponential midpoint propagator")) @@ -1614,7 +1614,7 @@ CONTAINS "electronic entropy energy in the case of smearing.", & usage="INITIAL_WFN SCF_WFN", default_i_val=use_scf_wfn, & enum_c_vals=s2a("SCF_WFN", "RESTART_WFN", "RT_RESTART"), & - enum_i_vals=(/use_scf_wfn, use_restart_wfn, use_rt_restart/), & + enum_i_vals=[use_scf_wfn, use_restart_wfn, use_rt_restart], & enum_desc=s2a("An SCF run is performed to get the initial state.", & "A wavefunction from a previous SCF is propagated. Especially useful,"// & " if electronic constraints or restraints are used in the previous calculation, "// & @@ -1668,10 +1668,10 @@ CONTAINS "Use Center of Atomic Charges", & "Use User Defined Point (Keyword:REF_POINT)", & "Use Origin of Coordinate System"), & - enum_i_vals=(/use_mom_ref_com, & - use_mom_ref_coac, & - use_mom_ref_user, & - use_mom_ref_zero/), & + enum_i_vals=[use_mom_ref_com, & + use_mom_ref_coac, & + use_mom_ref_user, & + use_mom_ref_zero], & default_i_val=use_mom_ref_com) CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) @@ -1680,7 +1680,7 @@ CONTAINS description="Manually defined gauge origin for magnetic perturbation [in Bohr!]", & usage="GAUGE_ORIG_MANUAL x y z", & repeats=.FALSE., & - n_var=3, default_r_vals=(/0._dp, 0._dp, 0._dp/), & + n_var=3, default_r_vals=[0._dp, 0._dp, 0._dp], & type_of_var=real_t, & unit_str='bohr') CALL section_add_keyword(section, keyword) @@ -1729,7 +1729,7 @@ CONTAINS " 2*Pi*[i,j,k]*inv(h_mat), which for PERIODIC .FALSE. yields exp(ikr) periodic with"// & " the unit cell, only if DELTA_PULSE_SCALE is set to unity. For an orthorhombic cell"// & " [1,0,0] yields [2*Pi/L_x,0,0]. For small cells, this results in a very large kick.", & - usage="DELTA_PULSE_DIRECTION 1 1 1", n_var=3, default_i_vals=(/1, 0, 0/), & + usage="DELTA_PULSE_DIRECTION 1 1 1", n_var=3, default_i_vals=[1, 0, 0], & type_of_var=integer_t) CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) @@ -1791,7 +1791,7 @@ CONTAINS "See also RESTART_HISTORY. In density propagation this controls the printing of "// & "density matrix.", & print_level=low_print_level, common_iter_levels=3, & - each_iter_names=s2a("MD"), each_iter_values=(/20/), & + each_iter_names=s2a("MD"), each_iter_values=[20], & add_last=add_last_numeric, filename="RESTART") CALL keyword_create(keyword, __LOCATION__, name="BACKUP_COPIES", & description="Specifies the maximum number of backup copies.", & @@ -1807,7 +1807,7 @@ CONTAINS "In density propagation it dumps the density matrix instead", & print_level=low_print_level, common_iter_levels=0, & each_iter_names=s2a("MD"), & - each_iter_values=(/500/), & + each_iter_values=[500], & filename="RESTART") CALL keyword_create(keyword, __LOCATION__, name="BACKUP_COPIES", & description="Specifies the maximum number of backup copies.", & @@ -1823,7 +1823,7 @@ CONTAINS "atomic unit.", & print_level=high_print_level, common_iter_levels=-1, & each_iter_names=s2a("MD"), & - each_iter_values=(/1/), & + each_iter_values=[1], & filename="applied_field") CALL section_add_subsection(print_section, print_key) CALL section_release(print_key) @@ -1837,7 +1837,7 @@ CONTAINS " imaginary part of the density is NOT zero.", & print_level=high_print_level, common_iter_levels=1, & each_iter_names=s2a("MD"), & - each_iter_values=(/1/), & + each_iter_values=[1], & filename="rtp_j_int") CALL section_add_subsection(print_section, print_key) CALL section_release(print_key) @@ -1846,7 +1846,7 @@ CONTAINS description="Print the current during an EMD simulation to cube files.", & print_level=high_print_level, common_iter_levels=0, & each_iter_names=s2a("MD"), & - each_iter_values=(/20/), & + each_iter_values=[20], & filename="current") CALL keyword_create(keyword, __LOCATION__, name="BACKUP_COPIES", & description="Specifies the maximum number of backup copies.", & @@ -1858,7 +1858,7 @@ CONTAINS description="The stride (X,Y,Z) used to write the cube file "// & "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// & " 1 number valid for all components.", & - usage="STRIDE 2 2 2", n_var=-1, default_i_vals=(/2, 2, 2/), type_of_var=integer_t) + usage="STRIDE 2 2 2", n_var=-1, default_i_vals=[2, 2, 2], type_of_var=integer_t) CALL section_add_keyword(print_key, keyword) CALL keyword_release(keyword) @@ -1870,7 +1870,7 @@ CONTAINS description="Prints the density matrix at iterations in clear text to a file", & print_level=high_print_level, common_iter_levels=0, & each_iter_names=s2a("MD"), & - each_iter_values=(/1/), & + each_iter_values=[1], & filename="rho") CALL section_add_subsection(print_section, print_key) CALL section_release(print_key) @@ -1880,7 +1880,7 @@ CONTAINS "iterations in clear text to a file.", & print_level=high_print_level, common_iter_levels=0, & each_iter_names=s2a("MD"), & - each_iter_values=(/1/), & + each_iter_values=[1], & filename="__STD_OUT__") CALL section_add_subsection(print_section, print_key) CALL section_release(print_key) @@ -1891,7 +1891,7 @@ CONTAINS "can be supplied with starting time.", & print_level=medium_print_level, common_iter_levels=0, & each_iter_names=s2a("MD"), & - each_iter_values=(/1/), & + each_iter_values=[1], & filename="MOMENTS_FT") CALL section_add_subsection(print_section, print_key) CALL section_release(print_key) @@ -1904,14 +1904,14 @@ CONTAINS "(for delta kick, constant real field is applied.", & print_level=medium_print_level, common_iter_levels=0, & each_iter_names=s2a("MD"), & - each_iter_values=(/1/), & + each_iter_values=[1], & filename="POLARIZABILITY") CALL keyword_create(keyword, __LOCATION__, "ELEMENT", & description="Specifies the element of polarizability which is to be printed out "// & "(indexing starts at 1). If not explicitly provided, RTBSE code tries to guess "// & "the optimal values - for applied electric field (both delta pulse and RT field) "// & "with only a single non-zero cartesian component, prints the 3 trivially available elements.", & - type_of_var=integer_t, default_i_vals=(/1, 1/), n_var=2, usage="ELEMENT 1 1", repeats=.TRUE.) + type_of_var=integer_t, default_i_vals=[1, 1], n_var=2, usage="ELEMENT 1 1", repeats=.TRUE.) CALL section_add_keyword(print_key, keyword) CALL keyword_release(keyword) CALL section_add_subsection(print_section, print_key) @@ -1922,7 +1922,7 @@ CONTAINS "the Total Energy", & print_level=high_print_level, common_iter_levels=1, & each_iter_names=s2a("MD"), & - each_iter_values=(/1/), & + each_iter_values=[1], & filename="rtp") CALL section_add_subsection(print_section, print_key) CALL section_release(print_key) @@ -1968,7 +1968,7 @@ CONTAINS default_i_val=rtp_method_tddft, & lone_keyword_i_val=rtp_method_bse, & enum_c_vals=s2a("TDDFT", "RTBSE"), & - enum_i_vals=(/rtp_method_tddft, rtp_method_bse/), & + enum_i_vals=[rtp_method_tddft, rtp_method_bse], & enum_desc=s2a("Use TDDFT for density matrix/MO propagation.", & "Use RT-BSE for Green's function propagation")) CALL section_add_keyword(section, keyword) @@ -1981,7 +1981,7 @@ CONTAINS usage="RTBSE_HAMILTONIAN G0W0", & default_i_val=rtp_bse_ham_g0w0, & enum_c_vals=s2a("KS", "G0W0"), & - enum_i_vals=(/rtp_bse_ham_ks, rtp_bse_ham_g0w0/), & + enum_i_vals=[rtp_bse_ham_ks, rtp_bse_ham_g0w0], & enum_desc=s2a("Use Kohn-Sham Hamiltonian for Green's propagation.", & "Use G0W0 Hamiltonian for Green's function propagation")) CALL section_add_keyword(section, keyword) @@ -2091,7 +2091,7 @@ CONTAINS CALL section_create(section, __LOCATION__, & name="SCCS", & description="Define the parameters for self-consistent continuum solvation (SCCS) model", & - citations=(/Fattebert2002, Andreussi2012, Yin2017/), & + citations=[Fattebert2002, Andreussi2012, Yin2017], & n_keywords=8, & n_subsections=2, & repeats=.FALSE.) @@ -2152,10 +2152,10 @@ CONTAINS n_var=1, & default_i_val=sccs_derivative_fft, & enum_c_vals=s2a("FFT", "CD3", "CD5", "CD7"), & - enum_i_vals=(/sccs_derivative_fft, & - sccs_derivative_cd3, & - sccs_derivative_cd5, & - sccs_derivative_cd7/), & + enum_i_vals=[sccs_derivative_fft, & + sccs_derivative_cd3, & + sccs_derivative_cd5, & + sccs_derivative_cd7], & enum_desc=s2a("Fast Fourier transformation", & "3-point stencil central differences", & "5-point stencil central differences", & @@ -2232,7 +2232,7 @@ CONTAINS usage="METHOD Fattebert-Gygi", & default_i_val=sccs_andreussi, & enum_c_vals=s2a("ANDREUSSI", "FATTEBERT-GYGI"), & - enum_i_vals=(/sccs_andreussi, sccs_fattebert_gygi/), & + enum_i_vals=[sccs_andreussi, sccs_fattebert_gygi], & enum_desc=s2a("Smoothing function proposed by Andreussi et al.", & "Smoothing function proposed by Fattebert and Gygi")) CALL section_add_keyword(section, keyword) @@ -2240,7 +2240,7 @@ CONTAINS CALL keyword_create(keyword, __LOCATION__, & name="MIXING", & - variants=(/"ETA"/), & + variants=["ETA"], & description="Mixing parameter (Hartree damping) employed during the iteration procedure", & repeats=.FALSE., & n_var=1, & @@ -2256,7 +2256,7 @@ CONTAINS name="ANDREUSSI", & description="Define the parameters of the dielectric smoothing function proposed by "// & "Andreussi et al.", & - citations=(/Andreussi2012/), & + citations=[Andreussi2012], & n_keywords=2, & n_subsections=0, & repeats=.FALSE.) @@ -2290,7 +2290,7 @@ CONTAINS name="FATTEBERT-GYGI", & description="Define the parameters of the dielectric smoothing function proposed by "// & "Fattebert and Gygi", & - citations=(/Fattebert2002/), & + citations=[Fattebert2002], & n_keywords=2, & n_subsections=0, & repeats=.FALSE.) @@ -2308,7 +2308,7 @@ CONTAINS CALL keyword_create(keyword, __LOCATION__, & name="RHO_ZERO", & - variants=(/"RHO0"/), & + variants=["RHO0"], & description="Parameter $\rho_0$ defines the critical density in the middle "// & "of the interface solute-solvent", & repeats=.FALSE., & diff --git a/src/input_cp2k_distribution.F b/src/input_cp2k_distribution.F index fe503bf313..b1b13b1289 100644 --- a/src/input_cp2k_distribution.F +++ b/src/input_cp2k_distribution.F @@ -56,7 +56,7 @@ CONTAINS description="The cost model that needs to be minimized ", & usage="COST_MODEL BLOCK_COUNT", & enum_c_vals=s2a("BLOCK_COUNT", "BLOCK_SURFACE", "BLOCK_LMAX"), & - enum_i_vals=(/model_block_count, model_block_surface, model_block_lmax/), & + enum_i_vals=[model_block_count, model_block_surface, model_block_lmax], & enum_desc=s2a("the number of blocks", & "the number of blocks weighted by the number elements per block", & "the number of blocks weighted by the sum of the lmax"), & diff --git a/src/input_cp2k_ec.F b/src/input_cp2k_ec.F index d0149a0a9d..8b713915a0 100644 --- a/src/input_cp2k_ec.F +++ b/src/input_cp2k_ec.F @@ -106,7 +106,7 @@ CONTAINS enum_desc=s2a("Harris functional", & "Density-corrected DFT", & "External calculated energy"), & - enum_i_vals=(/ec_functional_harris, ec_functional_dc, ec_functional_ext/)) + enum_i_vals=[ec_functional_harris, ec_functional_dc, ec_functional_ext]) CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) @@ -184,8 +184,8 @@ CONTAINS "Trace resetting trs4 algorithm", & "Trace resetting tc2 algorithm", & "OT diagonalization"), & - enum_i_vals=(/ec_diagonalization, ec_matrix_sign, & - ec_matrix_trs4, ec_matrix_tc2, ec_ot_diag/)) + enum_i_vals=[ec_diagonalization, ec_matrix_sign, & + ec_matrix_trs4, ec_matrix_tc2, ec_ot_diag]) CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) @@ -195,7 +195,7 @@ CONTAINS default_i_val=kg_cholesky, & enum_c_vals=s2a("CHOLESKY"), & enum_desc=s2a("Cholesky factorization of overlap matrix"), & - enum_i_vals=(/kg_cholesky/)) + enum_i_vals=[kg_cholesky]) CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) @@ -246,7 +246,7 @@ CONTAINS enum_desc=s2a("No preconditioner", & "Using atomic blocks", & "Using molecular sub-blocks. Recommended if molecules are defined and not too large."), & - enum_i_vals=(/ls_s_preconditioner_none, ls_s_preconditioner_atomic, ls_s_preconditioner_molecular/)) + enum_i_vals=[ls_s_preconditioner_none, ls_s_preconditioner_atomic, ls_s_preconditioner_molecular]) CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) @@ -257,7 +257,7 @@ CONTAINS enum_c_vals=s2a("NEWTONSCHULZ", "PROOT"), & enum_desc=s2a("Using a Newton-Schulz-like iteration", & "Using the p-th root method."), & - enum_i_vals=(/ls_s_sqrt_ns, ls_s_sqrt_proot/)) + enum_i_vals=[ls_s_sqrt_ns, ls_s_sqrt_proot]) CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) @@ -272,11 +272,11 @@ CONTAINS description="Method used for the computation of the sign matrix.", & usage="SIGN_METHOD NEWTONSCHULZ", & default_i_val=ls_scf_sign_ns, & - citations=(/VandeVondele2012, Niklasson2003/), & + citations=[VandeVondele2012, Niklasson2003], & enum_c_vals=s2a("NEWTONSCHULZ", "PROOT"), & enum_desc=s2a("Newton-Schulz iteration.", & "p-th order root iteration"), & - enum_i_vals=(/ls_scf_sign_ns, ls_scf_sign_proot/)) + enum_i_vals=[ls_scf_sign_ns, ls_scf_sign_proot]) CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) @@ -310,7 +310,7 @@ CONTAINS enum_c_vals=s2a("ATOMIC", "MOLECULAR"), & enum_desc=s2a("Using atomic blocks", & "Using molecular blocks."), & - enum_i_vals=(/ls_cluster_atomic, ls_cluster_molecular/)) + enum_i_vals=[ls_cluster_atomic, ls_cluster_molecular]) CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) @@ -321,7 +321,7 @@ CONTAINS enum_c_vals=s2a("SIGN_SQRT", "HOTELLING"), & enum_desc=s2a("Using the inverse sqrt as obtained from sign function iterations.", & "Using the Hotellign iteration."), & - enum_i_vals=(/ls_s_inversion_sign_sqrt, ls_s_inversion_hotelling/)) + enum_i_vals=[ls_s_inversion_sign_sqrt, ls_s_inversion_hotelling]) CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) @@ -344,7 +344,7 @@ CONTAINS enum_c_vals=s2a("ATOMIC", "GROUND_STATE"), & enum_desc=s2a("Generate an atomic density using the atomic code", & "Using the ground-state density."), & - enum_i_vals=(/ec_ot_atomic, ec_ot_gs/)) + enum_i_vals=[ec_ot_atomic, ec_ot_gs]) CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) @@ -402,7 +402,7 @@ CONTAINS CALL section_create(section, __LOCATION__, name="RESPONSE_SOLVER", & description="Specifies the parameters of the linear scaling solver routines", & n_keywords=24, n_subsections=3, repeats=.FALSE., & - citations=(/VandeVondele2012/)) + citations=[VandeVondele2012]) NULLIFY (keyword) @@ -446,7 +446,7 @@ CONTAINS enum_c_vals=s2a("MO_SOLVER", "AO_ORTHO"), & enum_desc=s2a("Solver based on MO (vector) formalism", & "Solver based on density matrix formalism"), & - enum_i_vals=(/ec_mo_solver, ec_ls_solver/)) + enum_i_vals=[ec_mo_solver, ec_ls_solver]) CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) @@ -473,8 +473,8 @@ CONTAINS "Cholesky inversion of S, not as good as FULL_KINETIC, yet equally expensive.", & "Based on same CG as AO-solver itself, but uses cheaper linear transformation", & "skip preconditioning"), & - enum_i_vals=(/ot_precond_full_all, ot_precond_full_single_inverse, ot_precond_full_single, & - ot_precond_full_kinetic, ot_precond_s_inverse, precond_mlp, ot_precond_none/)) + enum_i_vals=[ot_precond_full_all, ot_precond_full_single_inverse, ot_precond_full_single, & + ot_precond_full_kinetic, ot_precond_s_inverse, precond_mlp, ot_precond_none]) CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) @@ -486,7 +486,7 @@ CONTAINS enum_desc=s2a("No preconditioner", & "Using atomic blocks", & "Using molecular sub-blocks. Recommended if molecules are defined and not too large."), & - enum_i_vals=(/ls_s_preconditioner_none, ls_s_preconditioner_atomic, ls_s_preconditioner_molecular/)) + enum_i_vals=[ls_s_preconditioner_none, ls_s_preconditioner_atomic, ls_s_preconditioner_molecular]) CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) @@ -497,7 +497,7 @@ CONTAINS enum_c_vals=s2a("NEWTONSCHULZ", "PROOT"), & enum_desc=s2a("Using a Newton-Schulz-like iteration", & "Using the p-th root method."), & - enum_i_vals=(/ls_s_sqrt_ns, ls_s_sqrt_proot/)) + enum_i_vals=[ls_s_sqrt_ns, ls_s_sqrt_proot]) CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) @@ -519,7 +519,7 @@ CONTAINS enum_c_vals=s2a("ATOMIC", "MOLECULAR"), & enum_desc=s2a("Using atomic blocks", & "Using molecular blocks."), & - enum_i_vals=(/ls_cluster_atomic, ls_cluster_molecular/)) + enum_i_vals=[ls_cluster_atomic, ls_cluster_molecular]) CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) @@ -530,7 +530,7 @@ CONTAINS enum_c_vals=s2a("SIGN_SQRT", "HOTELLING"), & enum_desc=s2a("Using the inverse sqrt as obtained from sign function iterations.", & "Using the Hotellign iteration."), & - enum_i_vals=(/ls_s_inversion_sign_sqrt, ls_s_inversion_hotelling/)) + enum_i_vals=[ls_s_inversion_sign_sqrt, ls_s_inversion_hotelling]) CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) @@ -574,7 +574,7 @@ CONTAINS " (via LibBQB see )."// & " Currently does not work with changing cell vector (NpT ensemble).", & print_level=debug_print_level + 1, filename="", & - citations=(/Brehm2018/)) + citations=[Brehm2018]) CALL keyword_create(keyword, __LOCATION__, name="SKIP_FIRST", & description="Skips the first step of a MD run (avoids duplicate step if restarted).", & @@ -626,7 +626,7 @@ CONTAINS enum_c_vals=s2a("OFF", "QUICK", "NORMAL", "PATIENT", "EXHAUSTIVE"), & enum_desc=s2a("No optimization (use defaults)", "Quick optimization", & "Standard optimization", "Precise optimization", "Exhaustive optimization"), & - enum_i_vals=(/bqb_opt_off, bqb_opt_quick, bqb_opt_normal, bqb_opt_patient, bqb_opt_exhaustive/)) + enum_i_vals=[bqb_opt_off, bqb_opt_quick, bqb_opt_normal, bqb_opt_patient, bqb_opt_exhaustive]) CALL section_add_keyword(print_key, keyword) CALL keyword_release(keyword) diff --git a/src/input_cp2k_eip.F b/src/input_cp2k_eip.F index 0133b5be73..db450066b1 100644 --- a/src/input_cp2k_eip.F +++ b/src/input_cp2k_eip.F @@ -65,9 +65,9 @@ CONTAINS CALL keyword_create(keyword, __LOCATION__, name="EIP_MODEL", & description="Selects the empirical interaction potential model", & usage="EIP_MODEL BAZANT", type_of_var=enum_t, & - n_var=1, repeats=.FALSE., variants=(/"EIP-MODEL"/), & + n_var=1, repeats=.FALSE., variants=["EIP-MODEL"], & enum_c_vals=s2a("BAZANT", "EDIP", "LENOSKY"), & - enum_i_vals=(/use_bazant_eip, use_bazant_eip, use_lenosky_eip/), & + enum_i_vals=[use_bazant_eip, use_bazant_eip, use_lenosky_eip], & enum_desc=s2a("Bazant potentials", & "Environment-Dependent Interatomic Potential", & "Lenosky potentials"), & diff --git a/src/input_cp2k_embed.F b/src/input_cp2k_embed.F index 6975ee7eb1..93d9c316c1 100644 --- a/src/input_cp2k_embed.F +++ b/src/input_cp2k_embed.F @@ -55,7 +55,7 @@ CONTAINS description="This section contains all information to run embedded "// & "calculations.", & n_keywords=1, n_subsections=0, repeats=.FALSE., & - citations=(/Huang2011, Heaton_Burgess2007/)) + citations=[Huang2011, Heaton_Burgess2007]) NULLIFY (keyword, subsection) CALL keyword_create(keyword, __LOCATION__, name="EMBED_METHOD", & @@ -64,7 +64,7 @@ CONTAINS default_i_val=dfet, & enum_c_vals=s2a("DFET", "DMFET"), & enum_desc=s2a("DFET", "DMFET"), & - enum_i_vals=(/dfet, dmfet/)) + enum_i_vals=[dfet, dmfet]) CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) @@ -78,7 +78,7 @@ CONTAINS CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) - CALL keyword_create(keyword, __LOCATION__, name="NGROUPS", variants=(/"NGROUP"/), & + CALL keyword_create(keyword, __LOCATION__, name="NGROUPS", variants=["NGROUP"], & description="Gives the wanted number of groups. Currently must be set to 1", & usage="ngroups 4", type_of_var=integer_t, default_i_val=1) CALL section_add_keyword(section, keyword) diff --git a/src/input_cp2k_exstate.F b/src/input_cp2k_exstate.F index d14de630cd..cd5ecd0264 100644 --- a/src/input_cp2k_exstate.F +++ b/src/input_cp2k_exstate.F @@ -70,7 +70,7 @@ CONTAINS description="Method to evaluate XC Kernel contributions to forces", & usage="XC_KERNEL_METHOD (BEST_AVAILABLE|ANALYTIC|NUMERIC)", & enum_c_vals=s2a("BEST_AVAILABLE", "ANALYTIC", "NUMERIC"), & - enum_i_vals=(/xc_kernel_method_best, xc_kernel_method_analytic, xc_kernel_method_numeric/), & + enum_i_vals=[xc_kernel_method_best, xc_kernel_method_analytic, xc_kernel_method_numeric], & default_i_val=xc_kernel_method_best) CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) diff --git a/src/input_cp2k_external.F b/src/input_cp2k_external.F index 7f17b6eb57..d459b70cb0 100644 --- a/src/input_cp2k_external.F +++ b/src/input_cp2k_external.F @@ -188,7 +188,7 @@ CONTAINS CALL section_create(section, __LOCATION__, name="EXTERNAL_DENSITY", & description="Section for the use of the ZMP technique on external densities.", & n_keywords=4, n_subsections=0, repeats=.FALSE., & - citations=(/Zhao1994, Tozer1996/)) + citations=[Zhao1994, Tozer1996]) NULLIFY (keyword) CALL keyword_create(keyword, __LOCATION__, name="FILE_DENSITY", & @@ -217,7 +217,7 @@ CONTAINS "option is more stable.", & usage="ZMP_CONSTRAINT ", & enum_c_vals=s2a("COULOMB", "DIFF", "NONE"), & - enum_i_vals=(/use_coulomb, use_diff, use_no/), & + enum_i_vals=[use_coulomb, use_diff, use_no], & enum_desc=s2a("Coulomb constraint, integral of [rho_0(r)-rho(r)]/|r-r'|", & "Simple constraint, [rho_0(r)-rho(r)]", & "No constrain imposed"), & diff --git a/src/input_cp2k_field.F b/src/input_cp2k_field.F index 79ca981dae..eb2a828df0 100644 --- a/src/input_cp2k_field.F +++ b/src/input_cp2k_field.F @@ -59,7 +59,7 @@ CONTAINS " the Berry phase approach. IMPORTANT: Can only be used in combination"// & " with OT. Can not be used in combination with RTP or EMD,"// & " e.g. RESTART_RTP has to be .FALSE. when restarting the job.", & - citations=(/Souza2002, Umari2002/), & + citations=[Souza2002, Umari2002], & n_keywords=6, n_subsections=1, repeats=.TRUE.) NULLIFY (keyword) @@ -76,14 +76,14 @@ CONTAINS description="Polarisation vector of electric field", & usage="POLARISATION 0.0 0.0 1.0", & repeats=.FALSE., n_var=3, & - type_of_var=real_t, default_r_vals=(/0.0_dp, 0.0_dp, 1.0_dp/)) + type_of_var=real_t, default_r_vals=[0.0_dp, 0.0_dp, 1.0_dp]) CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) CALL keyword_create(keyword, __LOCATION__, name="DISPLACEMENT_FIELD", & description="Use the displacement field formulation.", & usage="DISPLACEMENT_FIELD T", & - citations=(/Stengel2009/), & + citations=[Stengel2009], & default_l_val=.FALSE., & lone_keyword_l_val=.TRUE.) CALL section_add_keyword(section, keyword) @@ -93,7 +93,7 @@ CONTAINS description="Filter for displacement field (x,y,z-direction)", & usage="D_FILTER 1.0 0.0 0.0", & repeats=.FALSE., n_var=3, & - type_of_var=real_t, default_r_vals=(/1.0_dp, 1.0_dp, 1.0_dp/)) + type_of_var=real_t, default_r_vals=[1.0_dp, 1.0_dp, 1.0_dp]) CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) @@ -103,7 +103,7 @@ CONTAINS "If the number of frames exceeds the number of values, "// & "the list is cyclically repeated. Attention: not implemented for eeq.", & usage="INTENSITY_LIST {real} {real} .. {real}", & - n_var=-1, type_of_var=real_t, default_r_vals=(/0.0_dp/)) + n_var=-1, type_of_var=real_t, default_r_vals=[0.0_dp]) CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) @@ -174,7 +174,7 @@ CONTAINS description="Polarisation vector of electric field", & usage="POLARISATION 0.0 0.0 1.0", & repeats=.FALSE., n_var=3, & - type_of_var=real_t, default_r_vals=(/0.0_dp, 0.0_dp, 1.0_dp/)) + type_of_var=real_t, default_r_vals=[0.0_dp, 0.0_dp, 1.0_dp]) CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) @@ -202,7 +202,7 @@ CONTAINS "A Gaussian function is used as envelop ", & "Linear tune in/out of the field", & "A custom field read from a file"), & - enum_i_vals=(/constant_env, gaussian_env, ramp_env, custom_env/)) + enum_i_vals=[constant_env, gaussian_env, ramp_env, custom_env]) CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) @@ -215,7 +215,7 @@ CONTAINS usage="vec_pot_initial 1.0E-2 0.0 0.0", & repeats=.FALSE., & n_var=3, type_of_var=real_t, & - default_r_vals=(/0.0_dp, 0.0_dp, 0.0_dp/)) + default_r_vals=[0.0_dp, 0.0_dp, 0.0_dp]) CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) diff --git a/src/input_cp2k_force_eval.F b/src/input_cp2k_force_eval.F index b8bbf1e8f9..8bec298d99 100644 --- a/src/input_cp2k_force_eval.F +++ b/src/input_cp2k_force_eval.F @@ -102,7 +102,7 @@ CONTAINS "Use a combination of two of the above", & "Perform an embedded calculation", & "Recieve forces from i–PI client"), & - enum_i_vals=(/do_qs, do_sirius, do_fist, do_qmmm, do_eip, do_qs, do_nnp, do_mixed, do_embed, do_ipi/), & + enum_i_vals=[do_qs, do_sirius, do_fist, do_qmmm, do_eip, do_qs, do_nnp, do_mixed, do_embed, do_ipi], & default_i_val=do_qs) CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) @@ -113,8 +113,8 @@ CONTAINS usage="stress_tensor (NONE|ANALYTICAL|NUMERICAL|DIAGONAL_ANA|DIAGONAL_NUM)", & default_i_val=do_stress_none, & enum_c_vals=s2a("NONE", "ANALYTICAL", "NUMERICAL", "DIAGONAL_ANALYTICAL", "DIAGONAL_NUMERICAL"), & - enum_i_vals=(/do_stress_none, do_stress_analytical, do_stress_numerical, & - do_stress_diagonal_anal, do_stress_diagonal_numer/), & + enum_i_vals=[do_stress_none, do_stress_analytical, do_stress_numerical, & + do_stress_diagonal_anal, do_stress_diagonal_numer], & enum_desc=s2a("Do not compute stress tensor", & "Compute the stress tensor analytically (if available).", & "Compute the stress tensor numerically.", & @@ -332,7 +332,7 @@ CONTAINS CALL keyword_release(keyword) CALL keyword_create(keyword, __LOCATION__, & name="FORCE_UNIT", & - variants=(/"UNIT"/), & ! add old keyword name for backward compatibility + variants=["UNIT"], & ! add old keyword name for backward compatibility description="Specifies the physical unit used for the printing of the forces. "// & "Note that the meaningfulness of the unit is not checked.", & usage="FORCE_UNIT eV/angstrom", & diff --git a/src/input_cp2k_free_energy.F b/src/input_cp2k_free_energy.F index 361c946e48..670913a368 100644 --- a/src/input_cp2k_free_energy.F +++ b/src/input_cp2k_free_energy.F @@ -71,7 +71,7 @@ CONTAINS description="Defines the method to use to compute free energy.", & usage="METHOD (METADYN|UI|AC)", & enum_c_vals=s2a("METADYN", "UI", "AC"), & - enum_i_vals=(/do_fe_meta, do_fe_ui, do_fe_ac/), & + enum_i_vals=[do_fe_meta, do_fe_ui, do_fe_ac], & enum_desc=s2a("Metadynamics", & "Umbrella Integration", & "Alchemical Change"), & @@ -95,7 +95,7 @@ CONTAINS description="Controls the printing of basic and summary information during the"// & " Free Energy calculation", & print_level=low_print_level, each_iter_names=s2a("MD"), & - each_iter_values=(/1/), add_last=add_last_numeric, filename="__STD_OUT__") + each_iter_values=[1], add_last=add_last_numeric, filename="__STD_OUT__") CALL section_add_subsection(section, print_key) CALL section_release(print_key) @@ -116,7 +116,7 @@ CONTAINS CALL section_create(section, __LOCATION__, name="metadyn", & description="This section sets parameters to set up a calculation of metadynamics.", & n_keywords=1, n_subsections=1, repeats=.FALSE., & - citations=(/VandenCic2006/)) + citations=[VandenCic2006]) NULLIFY (subsection, keyword, print_key) @@ -225,7 +225,7 @@ CONTAINS description="If a Lagrangian scheme is used the eq. motion of the COLVARS are integrated "// & "with a LANGEVIN scheme.", & usage="LANGEVIN {logical}", & - citations=(/VandenCic2006/), & + citations=[VandenCic2006], & default_l_val=.FALSE., lone_keyword_l_val=.TRUE.) CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) @@ -244,7 +244,7 @@ CONTAINS CALL keyword_create(keyword, __LOCATION__, name="WELL_TEMPERED", & description="This keyword enables Well-tempered metadynamics. Default .FALSE.", & - usage="WELL_TEMPERED", citations=(/BarducBus2008/), & + usage="WELL_TEMPERED", citations=[BarducBus2008], & default_l_val=.FALSE., lone_keyword_l_val=.TRUE.) CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) @@ -318,7 +318,7 @@ CONTAINS description="Controls the printing of basic and summary information during"// & " metadynamics.", & print_level=low_print_level, each_iter_names=s2a("MD", "METADYNAMICS"), & - each_iter_values=(/1, 1/), add_last=add_last_numeric, filename="__STD_OUT__") + each_iter_values=[1, 1], add_last=add_last_numeric, filename="__STD_OUT__") CALL section_add_subsection(subsection, print_key) CALL section_release(print_key) @@ -326,7 +326,7 @@ CONTAINS description="Controls the printing of the temperature of COLVARS in an "// & "extended lagrangian scheme.", & print_level=low_print_level, each_iter_names=s2a("MD", "METADYNAMICS"), & - each_iter_values=(/1, 1/), add_last=add_last_numeric, filename="__STD_OUT__") + each_iter_values=[1, 1], add_last=add_last_numeric, filename="__STD_OUT__") CALL section_add_subsection(subsection, print_key) CALL section_release(print_key) @@ -343,7 +343,7 @@ CONTAINS " Lagrangian. When the extended Lagrangian is not used, all"// & " related fields are omitted.", & print_level=low_print_level, each_iter_names=s2a("MD", "METADYNAMICS"), & - each_iter_values=(/1, 1/), add_last=add_last_numeric, filename="COLVAR") + each_iter_values=[1, 1], add_last=add_last_numeric, filename="COLVAR") CALL section_add_subsection(subsection, print_key) CALL section_release(print_key) @@ -353,7 +353,7 @@ CONTAINS " the spawned gaussian and height of the gaussian. According the value of"// & " the EACH keyword this file may not be synchronized with the COLVAR file.", & print_level=high_print_level, each_iter_names=s2a("MD", "METADYNAMICS"), & - each_iter_values=(/1, 1/), add_last=add_last_numeric, filename="HILLS") + each_iter_values=[1, 1], add_last=add_last_numeric, filename="HILLS") CALL section_add_subsection(subsection, print_key) CALL section_release(print_key) @@ -657,13 +657,13 @@ CONTAINS CALL keyword_create(keyword, __LOCATION__, name="GAMMA", & description="Specifies the friction term in Langevin integration of the collective variable in the"// & " extended lagrangian scheme.", & - citations=(/VandenCic2006/), & + citations=[VandenCic2006], & usage="GAMMA {real}", type_of_var=real_t, unit_str="fs^-1") CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) CALL keyword_create(keyword, __LOCATION__, name="SCALE", & - variants=(/"WIDTH"/), & + variants=["WIDTH"], & description="Specifies the scale factor for the following collective variable. The history "// & "dependent term has the expression: WW * Sum_{j=1}^{nhills} Prod_{k=1}^{ncolvar} "// & "[EXP[-0.5*((ss-ss0(k,j))/SCALE(k))^2]], "// & @@ -694,7 +694,7 @@ CONTAINS "Applies a quartic potential at the wall position.", & "Applies a gaussian potential at the wall position.", & "No walls are applied."), & - enum_i_vals=(/do_wall_reflective, do_wall_quadratic, do_wall_quartic, do_wall_gaussian, do_wall_none/), & + enum_i_vals=[do_wall_reflective, do_wall_quadratic, do_wall_quartic, do_wall_gaussian, do_wall_none], & default_i_val=do_wall_none) CALL section_add_keyword(wall_section, keyword) CALL keyword_release(keyword) @@ -717,7 +717,7 @@ CONTAINS enum_c_vals=s2a("WALL_PLUS", "WALL_MINUS"), & enum_desc=s2a("Wall extends from the position towards larger values of COLVAR", & "Wall extends from the position towards smaller values of COLVAR"), & - enum_i_vals=(/do_wall_p, do_wall_m/), default_i_val=do_wall_p) + enum_i_vals=[do_wall_p, do_wall_m], default_i_val=do_wall_p) CALL section_add_keyword(subsection, keyword) CALL keyword_release(keyword) CALL section_add_subsection(wall_section, subsection) @@ -734,7 +734,7 @@ CONTAINS enum_c_vals=s2a("WALL_PLUS", "WALL_MINUS"), & enum_desc=s2a("Wall extends from the position towards larger values of COLVAR", & "Wall extends from the position towards smaller values of COLVAR"), & - enum_i_vals=(/do_wall_p, do_wall_m/), default_i_val=do_wall_p) + enum_i_vals=[do_wall_p, do_wall_m], default_i_val=do_wall_p) CALL section_add_keyword(subsection, keyword) CALL keyword_release(keyword) @@ -759,7 +759,7 @@ CONTAINS enum_c_vals=s2a("WALL_PLUS", "WALL_MINUS"), & enum_desc=s2a("Wall extends from the position towards larger values of COLVAR", & "Wall extends from the position towards smaller values of COLVAR"), & - enum_i_vals=(/do_wall_p, do_wall_m/), default_i_val=do_wall_p) + enum_i_vals=[do_wall_p, do_wall_m], default_i_val=do_wall_p) CALL section_add_keyword(subsection, keyword) CALL keyword_release(keyword) @@ -844,7 +844,7 @@ CONTAINS NULLIFY (keyword) CALL keyword_create(keyword, __LOCATION__, name="COARSE_GRAINED_WIDTH", & - variants=(/"CG_WIDTH"/), & + variants=["CG_WIDTH"], & description="Width of segments in MD steps to generate the set of"// & " coarse grained data, providing a correlation independent data set.", & usage="COARSE_GRAINED_WIDTH ", default_i_val=50) @@ -852,7 +852,7 @@ CONTAINS CALL keyword_release(keyword) CALL keyword_create(keyword, __LOCATION__, name="MAX_COARSE_GRAINED_WIDTH", & - variants=(/"MAX_CG_WIDTH"/), & + variants=["MAX_CG_WIDTH"], & description="Max Width of segments in MD steps to generate the set of"// & " coarse grained data.", & usage="MAX_COARSE_GRAINED_WIDTH ", default_i_val=200) @@ -860,7 +860,7 @@ CONTAINS CALL keyword_release(keyword) CALL keyword_create(keyword, __LOCATION__, name="COARSE_GRAINED_POINTS", & - variants=(/"CG_POINTS"/), & + variants=["CG_POINTS"], & description="Set the minimum amount of coarse grained points to collect"// & " before starting the statistical analysis", & usage="COARSE_GRAINED_POINTS ", default_i_val=30) diff --git a/src/input_cp2k_global.F b/src/input_cp2k_global.F index 66ceb1f683..24c632df0d 100644 --- a/src/input_cp2k_global.F +++ b/src/input_cp2k_global.F @@ -107,7 +107,7 @@ CONTAINS default_i_val=BLACS_GRID_SQUARE, enum_c_vals=s2a("SQUARE", "ROW", "COLUMN"), & enum_desc=s2a("Distribution by matrix blocks", "Distribution by matrix rows", & "Distribution by matrix columns"), & - enum_i_vals=(/BLACS_GRID_SQUARE, BLACS_GRID_ROW, BLACS_GRID_COL/)) + enum_i_vals=[BLACS_GRID_SQUARE, BLACS_GRID_ROW, BLACS_GRID_COL]) CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) @@ -123,11 +123,11 @@ CONTAINS description="Specifies the diagonalization library to be used. If not available, "// & "the ScaLAPACK library is used", & usage="PREFERRED_DIAG_LIBRARY ELPA", & - enum_i_vals=(/FM_DIAG_TYPE_ELPA, & - FM_DIAG_TYPE_SCALAPACK, & - FM_DIAG_TYPE_SCALAPACK, & - FM_DIAG_TYPE_CUSOLVER, & - FM_DIAG_TYPE_DLAF/), & + enum_i_vals=[FM_DIAG_TYPE_ELPA, & + FM_DIAG_TYPE_SCALAPACK, & + FM_DIAG_TYPE_SCALAPACK, & + FM_DIAG_TYPE_CUSOLVER, & + FM_DIAG_TYPE_DLAF], & enum_c_vals=s2a("ELPA", "ScaLAPACK", "SL", "CUSOLVER", "DLAF"), & enum_desc=s2a("ELPA library", & "ScaLAPACK library", & @@ -142,9 +142,9 @@ CONTAINS description="Specifies Cholesky decomposition library to be used. If not available, "// & "the ScaLAPACK library is used", & usage="PREFERRED_CHOLESKY_LIBRARY DLAF", & - enum_i_vals=(/FM_CHOLESKY_TYPE_SCALAPACK, & - FM_CHOLESKY_TYPE_SCALAPACK, & - FM_CHOLESKY_TYPE_DLAF/), & + enum_i_vals=[FM_CHOLESKY_TYPE_SCALAPACK, & + FM_CHOLESKY_TYPE_SCALAPACK, & + FM_CHOLESKY_TYPE_DLAF], & enum_c_vals=s2a("ScaLAPACK", "SL", "DLAF"), & enum_desc=s2a("ScaLAPACK library", & "ScaLAPACK library (shorthand)", & @@ -165,7 +165,7 @@ CONTAINS "(see keyword FM%TYPE_OF_MATRIX_MULTIPLICATION).", & usage="PREFERRED_DGEMM_LIBRARY SPLA", & default_i_val=default_dgemm, & - enum_i_vals=(/do_dgemm_spla, do_dgemm_blas/), & + enum_i_vals=[do_dgemm_spla, do_dgemm_blas], & enum_c_vals=s2a("SPLA", "BLAS"), & enum_desc=s2a("SPLA library", "BLAS library")) CALL section_add_keyword(section, keyword) @@ -258,9 +258,9 @@ CONTAINS "or older results need to be reproduced. "// & "FFTW3 is often (close to) optimal, and well tested with CP2K.", & usage="PREFERRED_FFT_LIBRARY FFTW3", & - citations=(/Frigo2005/), & + citations=[Frigo2005], & default_i_val=do_fft_fftw3, & - enum_i_vals=(/do_fft_sg, do_fft_fftw3, do_fft_fftw3/), & + enum_i_vals=[do_fft_sg, do_fft_fftw3, do_fft_fftw3], & enum_c_vals=s2a("FFTSG", "FFTW3", "FFTW"), & enum_desc=s2a("Stefan Goedecker's FFT (FFTSG), always available, "// & "will be used in case a FFT library is specified and not available.", & @@ -289,9 +289,9 @@ CONTAINS "and thus numerics for the FFTs will be slightly different from run to run. "// & "PATIENT planning is recommended for long ab initio MD runs.", & usage="FFTW_PLAN_TYPE PATIENT", & - citations=(/Frigo2005/), & + citations=[Frigo2005], & default_i_val=fftw_plan_estimate, & - enum_i_vals=(/fftw_plan_estimate, fftw_plan_measure, fftw_plan_patient, fftw_plan_exhaustive/), & + enum_i_vals=[fftw_plan_estimate, fftw_plan_measure, fftw_plan_patient, fftw_plan_exhaustive], & enum_c_vals=s2a("ESTIMATE", & "MEASURE", & "PATIENT", & @@ -332,7 +332,7 @@ CONTAINS CALL keyword_release(keyword) CALL keyword_create(keyword, __LOCATION__, name="PRINT_LEVEL", & - variants=(/"IOLEVEL"/), & + variants=["IOLEVEL"], & description="How much output is written out.", & usage="PRINT_LEVEL HIGH", & default_i_val=medium_print_level, enum_c_vals= & @@ -340,14 +340,14 @@ CONTAINS enum_desc=s2a("Almost no output", & "Little output", "Quite some output", "Lots of output", & "Everything is written out, useful for debugging purposes only"), & - enum_i_vals=(/silent_print_level, low_print_level, medium_print_level, & - high_print_level, debug_print_level/)) + enum_i_vals=[silent_print_level, low_print_level, medium_print_level, & + high_print_level, debug_print_level]) CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) CALL keyword_create( & keyword, __LOCATION__, name="PROGRAM_NAME", & - variants=(/"PROGRAM"/), & + variants=["PROGRAM"], & description="Which program should be run", & usage="PROGRAM_NAME {STRING}", & enum_c_vals=s2a("ATOM", "FARMING", "TEST", "CP2K", "OPTIMIZE_INPUT", "OPTIMIZE_BASIS", "TMC", "MC_ANALYSIS", "SWARM"), & @@ -361,14 +361,14 @@ CONTAINS "Runs Tree Monte Carlo algorithm using additional input file(s)", & "Runs (Tree) Monte Carlo trajectory file analysis", & "Runs swarm based calculation"), & - enum_i_vals=(/do_atom, do_farming, do_test, do_cp2k, do_optimize_input, & - do_opt_basis, do_tree_mc, do_tree_mc_ana, do_swarm/), & + enum_i_vals=[do_atom, do_farming, do_test, do_cp2k, do_optimize_input, & + do_opt_basis, do_tree_mc, do_tree_mc_ana, do_swarm], & default_i_val=do_cp2k) CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) CALL keyword_create(keyword, __LOCATION__, name="PROJECT_NAME", & - variants=(/"PROJECT"/), & + variants=["PROJECT"], & description="Name of the project (used to build the name of the "// & "trajectory, and other files generated by the program)", & usage="PROJECT_NAME {STRING}", & @@ -390,19 +390,19 @@ CONTAINS "optimization, md, montecarlo,...", & usage="RUN_TYPE MD", & default_i_val=energy_force_run, & - citations=(/Ceriotti2014, Schonherr2014/), & + citations=[Ceriotti2014, Schonherr2014], & enum_c_vals=s2a("NONE", "ENERGY", "ENERGY_FORCE", "MD", "GEO_OPT", & "MC", "DEBUG", "BSSE", "LR", "PINT", "VIBRATIONAL_ANALYSIS", & "BAND", "CELL_OPT", "WFN_OPT", "WAVEFUNCTION_OPTIMIZATION", & "MOLECULAR_DYNAMICS", "GEOMETRY_OPTIMIZATION", "MONTECARLO", & "LINEAR_RESPONSE", "NORMAL_MODES", "RT_PROPAGATION", & "EHRENFEST_DYN", "TAMC", "TMC", "DRIVER", "NEGF"), & - enum_i_vals=(/none_run, energy_run, energy_force_run, mol_dyn_run, & - geo_opt_run, mon_car_run, debug_run, & - bsse_run, linear_response_run, pint_run, vib_anal, do_band, & - cell_opt_run, energy_run, energy_run, mol_dyn_run, geo_opt_run, & - mon_car_run, linear_response_run, & - vib_anal, real_time_propagation, ehrenfest, do_tamc, tree_mc_run, driver_run, negf_run/), & + enum_i_vals=[none_run, energy_run, energy_force_run, mol_dyn_run, & + geo_opt_run, mon_car_run, debug_run, & + bsse_run, linear_response_run, pint_run, vib_anal, do_band, & + cell_opt_run, energy_run, energy_run, mol_dyn_run, geo_opt_run, & + mon_car_run, linear_response_run, & + vib_anal, real_time_propagation, ehrenfest, do_tamc, tree_mc_run, driver_run, negf_run], & enum_desc=s2a("Perform no tasks", "Computes energy", "Computes energy and forces", & "Molecular Dynamics", "Geometry Optimization", "Monte Carlo", & "Performs a Debug analysis", "Basis set superposition error", "Linear Response", & @@ -420,7 +420,7 @@ CONTAINS CALL keyword_release(keyword) CALL keyword_create(keyword, __LOCATION__, name="WALLTIME", & - variants=(/"WALLTI"/), & + variants=["WALLTI"], & description="Maximum execution time for this run. Time in seconds or in HH:MM:SS.", & usage="WALLTIME {real} or {HH:MM:SS}", default_lc_val="") CALL section_add_keyword(section, keyword) @@ -494,7 +494,7 @@ CONTAINS enum_desc=s2a("No callgraph gets written", & "Only the master process writes his callgraph", & "All processes write their callgraph (into a separate files)."), & - enum_i_vals=(/CALLGRAPH_NONE, CALLGRAPH_MASTER, CALLGRAPH_ALL/)) + enum_i_vals=[CALLGRAPH_NONE, CALLGRAPH_MASTER, CALLGRAPH_ALL]) CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) @@ -513,7 +513,7 @@ CONTAINS n_var=-1, & type_of_var=integer_t, & usage="SEED {INTEGER} .. {INTEGER}", & - default_i_vals=(/2000/)) + default_i_vals=[2000]) CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) @@ -702,7 +702,7 @@ CONTAINS "The performance of Scalapack's pxgemm on GPU's depends "// & "crucially on the BLOCK_SIZES. Make sure optimized kernels are available.", & default_i_val=default_matmul, & - enum_i_vals=(/do_scalapack, do_scalapack, do_cosma/), & + enum_i_vals=[do_scalapack, do_scalapack, do_cosma], & enum_c_vals=s2a("SCALAPACK", "PDGEMM", "COSMA"), & enum_desc=s2a("Standard ScaLAPACK pdgemm", & "Alias for ScaLAPACK", & @@ -796,8 +796,8 @@ CONTAINS CALL keyword_create(keyword, __LOCATION__, name="BACKEND", & description="Selects the backed used by the grid library.", & default_i_val=GRID_BACKEND_AUTO, & - enum_i_vals=(/GRID_BACKEND_AUTO, GRID_BACKEND_REF, GRID_BACKEND_CPU, & - GRID_BACKEND_DGEMM, GRID_BACKEND_GPU, GRID_BACKEND_HIP/), & + enum_i_vals=[GRID_BACKEND_AUTO, GRID_BACKEND_REF, GRID_BACKEND_CPU, & + GRID_BACKEND_DGEMM, GRID_BACKEND_GPU, GRID_BACKEND_HIP], & enum_c_vals=s2a("AUTO", "REFERENCE", "CPU", "DGEMM", "GPU", "HIP"), & enum_desc=s2a("Let the grid library pick the backend automatically", & "Reference backend implementation", & diff --git a/src/input_cp2k_harris.F b/src/input_cp2k_harris.F index e27280d0f4..56f6cd865e 100644 --- a/src/input_cp2k_harris.F +++ b/src/input_cp2k_harris.F @@ -61,7 +61,7 @@ CONTAINS default_i_val=hfun_harris, & enum_c_vals=s2a("HARRIS"), & enum_desc=s2a("Harris functional"), & - enum_i_vals=(/hfun_harris/)) + enum_i_vals=[hfun_harris]) CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) @@ -71,7 +71,7 @@ CONTAINS default_i_val=hden_atomic, & enum_c_vals=s2a("ATOMIC"), & enum_desc=s2a("Atomic densities"), & - enum_i_vals=(/hden_atomic/)) + enum_i_vals=[hden_atomic]) CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) @@ -80,7 +80,7 @@ CONTAINS default_i_val=horb_default, & enum_c_vals=s2a("ATOMIC_KIND_BASIS"), & enum_desc=s2a("Atomic kind orbital basis"), & - enum_i_vals=(/horb_default/)) + enum_i_vals=[horb_default]) CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) diff --git a/src/input_cp2k_hfx.F b/src/input_cp2k_hfx.F index d02766d3af..11108ae9d4 100644 --- a/src/input_cp2k_hfx.F +++ b/src/input_cp2k_hfx.F @@ -62,7 +62,7 @@ CONTAINS CALL section_create(section, __LOCATION__, name="HF", & description="Sets up the Hartree-Fock parameters if requested ", & n_keywords=5, n_subsections=2, repeats=.TRUE., & - citations=(/Guidon2008, Guidon2009/)) + citations=[Guidon2008, Guidon2009]) NULLIFY (keyword, print_key, subsection) @@ -147,7 +147,7 @@ CONTAINS CALL section_create(section, __LOCATION__, name="LOAD_BALANCE", & description="Parameters influencing the load balancing of the HF", & n_keywords=1, n_subsections=0, repeats=.FALSE., & - citations=(/guidon2008/)) + citations=[guidon2008]) NULLIFY (keyword) CALL keyword_create( & @@ -215,7 +215,7 @@ CONTAINS CALL section_create(section, __LOCATION__, name="INTERACTION_POTENTIAL", & description="Sets up interaction potential if requested ", & n_keywords=1, n_subsections=0, repeats=.FALSE., & - citations=(/guidon2008, guidon2009/)) + citations=[guidon2008, guidon2009]) NULLIFY (keyword) CALL keyword_create( & @@ -226,9 +226,9 @@ CONTAINS usage="POTENTIAL_TYPE SHORTRANGE", & enum_c_vals=s2a("COULOMB", "SHORTRANGE", "LONGRANGE", "MIX_CL", "GAUSSIAN", & "MIX_LG", "IDENTITY", "TRUNCATED", "MIX_CL_TRUNC"), & - enum_i_vals=(/do_potential_coulomb, do_potential_short, do_potential_long, & - do_potential_mix_cl, do_potential_gaussian, do_potential_mix_lg, & - do_potential_id, do_potential_truncated, do_potential_mix_cl_trunc/), & + enum_i_vals=[do_potential_coulomb, do_potential_short, do_potential_long, & + do_potential_mix_cl, do_potential_gaussian, do_potential_mix_lg, & + do_potential_id, do_potential_truncated, do_potential_mix_cl_trunc], & enum_desc=s2a("Coulomb potential: 1/r", & "Shortrange potential: erfc(omega*r)/r", & "Longrange potential: erf(omega*r)/r", & @@ -309,7 +309,7 @@ CONTAINS CALL section_create(section, __LOCATION__, name="SCREENING", & description="Sets up screening parameters if requested ", & n_keywords=1, n_subsections=0, repeats=.FALSE., & - citations=(/guidon2008, guidon2009/)) + citations=[guidon2008, guidon2009]) NULLIFY (keyword) CALL keyword_create( & @@ -383,7 +383,7 @@ CONTAINS CALL section_create(section, __LOCATION__, name="PERIODIC", & description="Sets up periodic boundary condition parameters if requested ", & n_keywords=1, n_subsections=0, repeats=.FALSE., & - citations=(/guidon2008, guidon2009/)) + citations=[guidon2008, guidon2009]) NULLIFY (keyword) CALL keyword_create( & keyword, __LOCATION__, & @@ -413,12 +413,12 @@ CONTAINS CALL section_create(section, __LOCATION__, name="MEMORY", & description="Sets up memory parameters for the storage of the ERI's if requested ", & n_keywords=1, n_subsections=0, repeats=.FALSE., & - citations=(/guidon2008/)) + citations=[guidon2008]) NULLIFY (keyword) CALL keyword_create( & keyword, __LOCATION__, & name="EPS_STORAGE_SCALING", & - variants=(/"EPS_STORAGE"/), & + variants=["EPS_STORAGE"], & description="Scaling factor to scale eps_schwarz. Storage threshold for compression "// & "will be EPS_SCHWARZ*EPS_STORAGE_SCALING.", & usage="EPS_STORAGE 1.0E-2", & @@ -498,7 +498,7 @@ CONTAINS CALL keyword_create(keyword, __LOCATION__, name="EPS_FILTER", & description="Filter threshold for DBT tensor contraction.", & - variants=(/"KP_EPS_FILTER"/), & + variants=["KP_EPS_FILTER"], & default_r_val=1.0E-09_dp) CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) @@ -527,7 +527,7 @@ CONTAINS CALL keyword_create(keyword, __LOCATION__, name="OMEGA", & description="The range parameter for the short range operator (in 1/a0). "// & "Default is OMEGA from INTERACTION_POTENTIAL. ", & - variants=(/"KP_OMEGA"/), & + variants=["KP_OMEGA"], & default_r_val=0.0_dp, & repeats=.FALSE.) CALL section_add_keyword(section, keyword) @@ -536,7 +536,7 @@ CONTAINS CALL keyword_create(keyword, __LOCATION__, name="CUTOFF_RADIUS", & description="The cutoff radius (in Angstroms) for the truncated Coulomb operator. "// & "Default is CUTOFF_RADIUS from INTERACTION_POTENTIAL. ", & - variants=(/"KP_CUTOFF_RADIUS"/), & + variants=["KP_CUTOFF_RADIUS"], & default_r_val=0.0_dp, & repeats=.FALSE., & unit_str="angstrom") @@ -563,7 +563,7 @@ CONTAINS description="The number of MPI subgroup that work in parallel during the SCF. "// & "The default value is 1. Using N subgroups should speed up the "// & "calculation by a factor ~N, at the cost of N times more memory usage.", & - variants=(/"NGROUPS"/), & + variants=["NGROUPS"], & usage="KP_NGROUPS {int}", & repeats=.FALSE., & default_i_val=1) @@ -592,7 +592,7 @@ CONTAINS "the tensors can be stacked along the d direction. STCK_SIZE "// & "controls the size of this stack. Larger stacks are more efficient, "// & "but required more memory.", & - variants=(/"STACK_SIZE"/), & + variants=["STACK_SIZE"], & usage="KP_STACK_SIZE {int}", & repeats=.FALSE., & default_i_val=16) @@ -619,7 +619,7 @@ CONTAINS "Coulomb operator cannot be used in periodic systems.", & usage="RI_METRIC {string}", & repeats=.FALSE., & - variants=(/"KP_RI_METRIC"/), & + variants=["KP_RI_METRIC"], & default_i_val=0, & enum_c_vals=s2a("HFX", "COULOMB", "IDENTITY", "TRUNCATED", "SHORTRANGE"), & enum_desc=s2a("Same as HFX operator", & @@ -627,8 +627,8 @@ CONTAINS "Overlap", & "Truncated Coulomb operator: 1/r if (r.", & - citations=(/QUIP_ref/), n_keywords=1, n_subsections=0, repeats=.TRUE., & + citations=[QUIP_ref], n_keywords=1, n_subsections=0, repeats=.TRUE., & deprecation_notice="Support for the QUIP library is slated for removal.") NULLIFY (keyword) @@ -1454,7 +1454,7 @@ CONTAINS CALL keyword_release(keyword) CALL keyword_create(keyword, __LOCATION__, name="PARM_FILE_NAME", & - variants=(/"PARMFILE"/), & + variants=["PARMFILE"], & description="Specifies the filename that contains the QUIP potential.", & usage="PARM_FILE_NAME {FILENAME}", default_lc_val="quip_params.xml") CALL section_add_keyword(section, keyword) @@ -1463,14 +1463,14 @@ CONTAINS CALL keyword_create(keyword, __LOCATION__, name="INIT_ARGS", & description="Specifies the potential initialization arguments for the QUIP potential. "// & "If blank (default) first potential defined in QUIP parameter file will be used.", & - usage="INIT_ARGS", default_c_vals=(/""/), & + usage="INIT_ARGS", default_c_vals=[""], & n_var=-1, type_of_var=char_t) CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) CALL keyword_create(keyword, __LOCATION__, name="CALC_ARGS", & description="Specifies the potential calculation arguments for the QUIP potential.", & - usage="CALC_ARGS", default_c_vals=(/""/), & + usage="CALC_ARGS", default_c_vals=[""], & n_var=-1, type_of_var=char_t) CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) @@ -1494,7 +1494,7 @@ CONTAINS "one can predict stress if the config.yaml file has the StressForceOutput keyword, "// & "regardless of whether the model has been trained on the stress. "// & "Requires linking with libtorch library from .", & - citations=(/Batzner2022/), n_keywords=1, n_subsections=0, repeats=.FALSE.) + citations=[Batzner2022], n_keywords=1, n_subsections=0, repeats=.FALSE.) NULLIFY (keyword) @@ -1509,7 +1509,7 @@ CONTAINS CALL keyword_release(keyword) CALL keyword_create(keyword, __LOCATION__, name="PARM_FILE_NAME", & - variants=(/"PARMFILE"/), & + variants=["PARMFILE"], & description="Specifies the filename that contains the NEQUIP model.", & usage="PARM_FILE_NAME {FILENAME}", default_lc_val="model.pth") CALL section_add_keyword(section, keyword) @@ -1566,7 +1566,7 @@ CONTAINS "one can predict stress if the config.yaml file has the StressForceOutput keyword, "// & "regardless of whether the model has been trained on the stress. "// & "Requires linking with libtorch library from .", & - citations=(/Musaelian2023/), n_keywords=1, n_subsections=0, repeats=.FALSE.) + citations=[Musaelian2023], n_keywords=1, n_subsections=0, repeats=.FALSE.) NULLIFY (keyword) @@ -1581,7 +1581,7 @@ CONTAINS CALL keyword_release(keyword) CALL keyword_create(keyword, __LOCATION__, name="PARM_FILE_NAME", & - variants=(/"PARMFILE"/), & + variants=["PARMFILE"], & description="Specifies the filename that contains the ALLEGRO model.", & usage="PARM_FILE_NAME {FILENAME}", default_lc_val="model.pth") CALL section_add_keyword(section, keyword) @@ -1638,7 +1638,7 @@ CONTAINS "Requires linking with ACE library from "// & "https://github.com/ICAMS/lammps-user-pace .", & - citations=(/Drautz2019, Lysogorskiy2021, Bochkarev2024/), & + citations=[Drautz2019, Lysogorskiy2021, Bochkarev2024], & n_keywords=1, n_subsections=0, repeats=.FALSE.) NULLIFY (keyword) @@ -1651,7 +1651,7 @@ CONTAINS CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) CALL keyword_create(keyword, __LOCATION__, name="POT_FILE_NAME", & - variants=(/"PARMFILE"/), & + variants=["PARMFILE"], & description="Specifies the filename that contains the ACE potential parameters.", & usage="POT_FILE_NAME {FILENAME}", default_lc_val="test.yaml") CALL section_add_keyword(section, keyword) @@ -1675,7 +1675,7 @@ CONTAINS "Requires linking with DeePMD-kit library from "// & "https://docs.deepmodeling.com/projects/deepmd/en/master .", & - citations=(/Wang2018, Zeng2023/), n_keywords=1, n_subsections=0, repeats=.FALSE.) + citations=[Wang2018, Zeng2023], n_keywords=1, n_subsections=0, repeats=.FALSE.) NULLIFY (keyword) CALL keyword_create(keyword, __LOCATION__, name="ATOMS", & description="Defines the atomic kinds involved in the Deep Potential. "// & @@ -1686,7 +1686,7 @@ CONTAINS CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) CALL keyword_create(keyword, __LOCATION__, name="POT_FILE_NAME", & - variants=(/"PARMFILE"/), & + variants=["PARMFILE"], & description="Specifies the filename that contains the DeePMD-kit potential.", & usage="POT_FILE_NAME {FILENAME}", default_lc_val="graph.pb") CALL section_add_keyword(section, keyword) @@ -1982,7 +1982,7 @@ CONTAINS description="This section specifies the input parameters for BMHFT potential type. "// & "Functional form: V(r) = A * EXP(-B*r) - C/r^6 - D/r^8. "// & "Values available inside cp2k only for the Na/Cl pair.", & - citations=(/Tosi1964a, Tosi1964b/), n_keywords=1, n_subsections=0, repeats=.TRUE.) + citations=[Tosi1964a, Tosi1964b], n_keywords=1, n_subsections=0, repeats=.TRUE.) NULLIFY (keyword) @@ -2070,7 +2070,7 @@ CONTAINS "Functional form: V(r) = A*exp(-B*r) - f_6*(r)C/r^6 - f_8(r)*D/r^8 "// & "where f_order(r) = 1 - exp(-BD*r)*\sum_{k=0}^order (BD*r)^k/k! "// & "(Tang-Toennies damping function). No pre-defined parameter values are available.", & - citations=(/Tosi1964a, Tosi1964b/), n_keywords=1, n_subsections=0, repeats=.TRUE.) + citations=[Tosi1964a, Tosi1964b], n_keywords=1, n_subsections=0, repeats=.TRUE.) NULLIFY (keyword) @@ -2278,7 +2278,7 @@ CONTAINS description="This section specifies the input parameters for"// & " Buckingham plus Morse potential type"// & " Functional Form: V(r) = F0*(B1+B2)*EXP([A1+A2-r]/[B1+B2])-C/r^6+D*{EXP[-2*beta*(r-R0)]-2*EXP[-beta*(r-R0)]}.", & - citations=(/Yamada2000/), n_keywords=1, n_subsections=0, repeats=.TRUE.) + citations=[Yamada2000], n_keywords=1, n_subsections=0, repeats=.TRUE.) NULLIFY (keyword) @@ -2389,7 +2389,7 @@ CONTAINS CPASSERT(.NOT. ASSOCIATED(section)) CALL section_create(section, __LOCATION__, name="TERSOFF", & description="This section specifies the input parameters for Tersoff potential type.", & - citations=(/Tersoff1988/), n_keywords=1, n_subsections=0, repeats=.TRUE.) + citations=[Tersoff1988], n_keywords=1, n_subsections=0, repeats=.TRUE.) NULLIFY (keyword) @@ -2543,7 +2543,7 @@ CONTAINS " have to be given via the GENPOT section. The terms T3+T4"// & " are obtained from the SIEPMANN section. The Siepmann-Sprik"// & " potential is designed for water-metal chemisorption.", & - citations=(/Siepmann1995/), n_keywords=1, n_subsections=0, repeats=.TRUE.) + citations=[Siepmann1995], n_keywords=1, n_subsections=0, repeats=.TRUE.) NULLIFY (keyword) @@ -2661,7 +2661,7 @@ CONTAINS CPASSERT(.NOT. ASSOCIATED(section)) CALL section_create(section, __LOCATION__, name="GAL19", & description="Implementation of the GAL19 forcefield, see associated paper", & - citations=(/Clabaut2020/), n_keywords=1, n_subsections=1, repeats=.TRUE.) + citations=[Clabaut2020], n_keywords=1, n_subsections=1, repeats=.TRUE.) NULLIFY (keyword, subsection) @@ -2799,7 +2799,7 @@ CONTAINS CPASSERT(.NOT. ASSOCIATED(section)) CALL section_create(section, __LOCATION__, name="GAL21", & description="Implementation of the GAL21 forcefield, see associated paper", & - citations=(/Clabaut2021/), n_keywords=1, n_subsections=1, repeats=.TRUE.) + citations=[Clabaut2021], n_keywords=1, n_subsections=1, repeats=.TRUE.) NULLIFY (keyword, subsection) @@ -2958,7 +2958,7 @@ CONTAINS CALL keyword_release(keyword) CALL keyword_create(keyword, __LOCATION__, name="PARM_FILE_NAME", & - variants=(/"PARMFILE"/), & + variants=["PARMFILE"], & description="Specifies the filename that contains the tabulated NONBONDED potential. "// & "File structure: the third line of the potential file contains a title. "// & "The 4th line contains: 'N', number of data points, 'R', lower bound of distance, distance cutoff. "// & @@ -3039,10 +3039,10 @@ CONTAINS "Use Center of Atomic Charges", & "Use User Defined Point (Keyword:REF_POINT)", & "Use Origin of Coordinate System"), & - enum_i_vals=(/use_mom_ref_com, & - use_mom_ref_coac, & - use_mom_ref_user, & - use_mom_ref_zero/), & + enum_i_vals=[use_mom_ref_com, & + use_mom_ref_coac, & + use_mom_ref_user, & + use_mom_ref_zero], & default_i_val=use_mom_ref_zero) CALL section_add_keyword(print_key, keyword) CALL keyword_release(keyword) @@ -3052,7 +3052,7 @@ CONTAINS description="Fixed reference point for the calculations of the electrostatic moment.", & usage="REFERENCE_POINT x y z", & repeats=.FALSE., & - n_var=3, default_r_vals=(/0._dp, 0._dp, 0._dp/), & + n_var=3, default_r_vals=[0._dp, 0._dp, 0._dp], & type_of_var=real_t, & unit_str='bohr') CALL section_add_keyword(print_key, keyword) diff --git a/src/input_cp2k_motion_print.F b/src/input_cp2k_motion_print.F index 01126e0d5a..674cb3a8d7 100644 --- a/src/input_cp2k_motion_print.F +++ b/src/input_cp2k_motion_print.F @@ -61,7 +61,7 @@ CONTAINS n_keywords=1, n_subsections=1, repeats=.TRUE.) CALL keyword_create(keyword, __LOCATION__, name="MEMORY_INFO", & - variants=(/"MEMORY"/), & + variants=["MEMORY"], & description="Whether overall memory usage should be sampled and printed "// & "at each MD/Optimization step.", & usage="MEMORY_INFO LOGICAL", & @@ -206,7 +206,7 @@ CONTAINS CALL cp_print_key_section_create(print_key, __LOCATION__, "RESTART", & description="Controls the dumping of the restart file during runs. "// & "By default keeps a short history of three restarts. See also RESTART_HISTORY", & - each_iter_names=s2a("MD"), each_iter_values=(/20/), & + each_iter_names=s2a("MD"), each_iter_values=[20], & print_level=silent_print_level, common_iter_levels=1, & add_last=add_last_numeric, filename="") @@ -237,7 +237,7 @@ CONTAINS description="Dumps unique restart files during the run keeping all of them. "// & "Most useful if recovery is needed at a later point.", & print_level=low_print_level, common_iter_levels=0, & - each_iter_names=s2a("MD", "GEO_OPT", "ROT_OPT"), each_iter_values=(/500, 500, 500/), & + each_iter_names=s2a("MD", "GEO_OPT", "ROT_OPT"), each_iter_values=[500, 500, 500], & filename="") CALL section_add_subsection(section, print_key) CALL section_release(print_key) @@ -277,7 +277,7 @@ CONTAINS description=description, usage="FORMAT (ATOMIC|DCD|PDB|XMOL|XYZ)", & default_i_val=dump_xmol, & enum_c_vals=s2a("ATOMIC", "DCD", "DCD_ALIGNED_CELL", "PDB", "XMOL", "XYZ"), & - enum_i_vals=(/dump_atomic, dump_dcd, dump_dcd_aligned_cell, dump_pdb, dump_xmol, dump_xmol/), & + enum_i_vals=[dump_atomic, dump_dcd, dump_dcd_aligned_cell, dump_pdb, dump_xmol, dump_xmol], & enum_desc=s2a("Write only the coordinates X,Y,Z without element symbols to a formatted file", & "Write the coordinates (no element labels) and the cell information to a binary file", & "Like DCD, but the dumped coordinates refer to an aligned cell following the common convention: "// & @@ -290,7 +290,7 @@ CONTAINS CALL keyword_release(keyword) CALL keyword_create(keyword, __LOCATION__, name="CHARGE_OCCUP", & - variants=(/"CHARGE_O"/), & + variants=["CHARGE_O"], & description="Write the MM charges to the OCCUP field of the PDB file", & usage="CHARGE_OCCUP logical", & default_l_val=.FALSE., lone_keyword_l_val=.TRUE.) @@ -298,7 +298,7 @@ CONTAINS CALL keyword_release(keyword) CALL keyword_create(keyword, __LOCATION__, name="CHARGE_BETA", & - variants=(/"CHARGE_B"/), & + variants=["CHARGE_B"], & description="Write the MM charges to the BETA field of the PDB file", & usage="CHARGE_BETA logical", & default_l_val=.FALSE., lone_keyword_l_val=.TRUE.) @@ -318,7 +318,7 @@ CONTAINS description=description, usage="FORMAT (ATOMIC|DCD|XMOL|XYZ)", & default_i_val=dump_xmol, & enum_c_vals=s2a("ATOMIC", "DCD", "XMOL", "XYZ"), & - enum_i_vals=(/dump_atomic, dump_dcd, dump_xmol, dump_xmol/), & + enum_i_vals=[dump_atomic, dump_dcd, dump_xmol, dump_xmol], & enum_desc=s2a("Write only the coordinates X,Y,Z without element symbols to a formatted file", & "Write the coordinates (no element labels) and the cell information to a binary file", & "Mostly known as XYZ format, provides in a formatted file: element_symbol X Y Z", & diff --git a/src/input_cp2k_mp2.F b/src/input_cp2k_mp2.F index 67f69d3e06..7873e824bf 100644 --- a/src/input_cp2k_mp2.F +++ b/src/input_cp2k_mp2.F @@ -85,9 +85,9 @@ CONTAINS description="Sets up the wavefunction-based correlation methods as MP2, "// & "RI-MP2, RI-SOS-MP2, RI-RPA and GW (inside RI-RPA). ", & n_keywords=4, n_subsections=7, repeats=.TRUE., & - citations=(/DelBen2012, DelBen2013, DelBen2015, DelBen2015b, Rybkin2016, & - Wilhelm2016a, Wilhelm2016b, Wilhelm2017, Wilhelm2018, Stein2022, & - Stein2024, Bussy2023/)) + citations=[DelBen2012, DelBen2013, DelBen2015, DelBen2015b, Rybkin2016, & + Wilhelm2016a, Wilhelm2016b, Wilhelm2017, Wilhelm2018, Stein2022, & + Stein2024, Bussy2023]) NULLIFY (keyword, subsection) @@ -148,7 +148,7 @@ CONTAINS CALL keyword_create( & keyword, __LOCATION__, & name="GROUP_SIZE", & - variants=(/"NUMBER_PROC"/), & + variants=["NUMBER_PROC"], & description="Group size used in the computation of GPW and MME integrals and the MP2 correlation energy. "// & "The group size must be a divisor of the total number of MPI ranks. "// & "A smaller group size (for example the number of MPI ranks per node) "// & @@ -227,11 +227,11 @@ CONTAINS CALL keyword_create( & keyword, __LOCATION__, & name="METHOD", & - citations=(/DelBen2012, DelBen2013/), & + citations=[DelBen2012, DelBen2013], & description="Method that is used to compute the MP2 energy.", & usage="METHOD MP2_GPW", & enum_c_vals=s2a("NONE", "DIRECT_CANONICAL", "MP2_GPW"), & - enum_i_vals=(/mp2_method_none, mp2_method_direct, mp2_method_gpw/), & + enum_i_vals=[mp2_method_none, mp2_method_direct, mp2_method_gpw], & enum_desc=s2a("Skip MP2 calculation.", & "Use the direct mp2 canonical approach.", & "Use the GPW approach to MP2."), & @@ -265,7 +265,7 @@ CONTAINS CALL section_create(section, __LOCATION__, name="RI_MP2", & description="Parameters influencing the RI-MP2 method. RI-MP2 supports gradients.", & n_keywords=3, n_subsections=1, repeats=.FALSE., & - citations=(/DelBen2013/)) + citations=[DelBen2013]) NULLIFY (keyword) CALL keyword_create(keyword, __LOCATION__, name="_SECTION_PARAMETERS_", & @@ -276,7 +276,7 @@ CONTAINS CALL keyword_release(keyword) CALL keyword_create(keyword, __LOCATION__, name="BLOCK_SIZE", & - variants=(/"MESSAGE_SIZE"/), & + variants=["MESSAGE_SIZE"], & description="Determines the blocking used for communication in RI-MP2. Larger BLOCK_SIZE "// & "reduces communication but requires more memory. The default (-1) is automatic.", & usage="BLOCK_SIZE 2", & @@ -322,7 +322,7 @@ CONTAINS "Only exponents of non-contracted auxiliary basis can be optimized. "// & "An initial RI auxiliary basis has to be specified.", & n_keywords=6, n_subsections=0, repeats=.FALSE., & - citations=(/DelBen2013/)) + citations=[DelBen2013]) NULLIFY (keyword) CALL keyword_create(keyword, __LOCATION__, name="_SECTION_PARAMETERS_", & description="Putting the &OPT_RI_BASIS section activates optimization of RI basis.", & @@ -332,7 +332,7 @@ CONTAINS CALL keyword_release(keyword) CALL keyword_create(keyword, __LOCATION__, name="DELTA_I_REL", & - variants=(/"DI_REL"/), & + variants=["DI_REL"], & description="Target accuracy in the relative deviation of the amplitudes calculated with "// & "and without RI approximation, (more details in Chem.Phys.Lett.294(1998)143).", & usage="DELTA_I_REL 1.0E-6_dp", & @@ -341,7 +341,7 @@ CONTAINS CALL keyword_release(keyword) CALL keyword_create(keyword, __LOCATION__, name="DELTA_RI", & - variants=(/"DRI"/), & + variants=["DRI"], & description="Target accuracy in the absolute difference between the RI-MP2 "// & "and the exact MP2 energy, DRI=ABS(E_MP2-E_RI-MP2).", & usage="DELTA_RI 1.0E-6_dp", & @@ -350,7 +350,7 @@ CONTAINS CALL keyword_release(keyword) CALL keyword_create(keyword, __LOCATION__, name="EPS_DERIV", & - variants=(/"EPS_NUM_DERIV"/), & + variants=["EPS_NUM_DERIV"], & description="The derivatives of the MP2 energy with respect to the "// & "exponents of the basis are calculated numerically. "// & "The change in the exponent a_i employed for the numerical evaluation "// & @@ -361,7 +361,7 @@ CONTAINS CALL keyword_release(keyword) CALL keyword_create(keyword, __LOCATION__, name="MAX_ITER", & - variants=(/"MAX_NUM_ITER"/), & + variants=["MAX_NUM_ITER"], & description="Specifies the maximum number of steps in the RI basis optimization.", & usage="MAX_ITER 100", & default_i_val=50) @@ -373,7 +373,7 @@ CONTAINS "employed in the automatically generated initial guess. "// & "This will be effective only if RI_AUX_BASIS_SET in the KIND section is not specified.", & usage="NUM_FUNC {number of s func.} {number of p func.} ...", & - n_var=-1, default_i_vals=(/-1/), type_of_var=integer_t) + n_var=-1, default_i_vals=[-1], type_of_var=integer_t) CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) @@ -383,7 +383,7 @@ CONTAINS "in the KIND section and NUM_FUNC are not specified.", & usage="BASIS_SIZE (MEDIUM|LARGE|VERY_LARGE)", & enum_c_vals=s2a("MEDIUM", "LARGE", "VERY_LARGE"), & - enum_i_vals=(/0, 1, 2/), & + enum_i_vals=[0, 1, 2], & default_i_val=0) CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) @@ -403,7 +403,7 @@ CONTAINS CALL section_create(section, __LOCATION__, name="RI_SOS_MP2", & description="Parameters influencing the RI-SOS-MP2-Laplace method", & n_keywords=3, n_subsections=1, repeats=.FALSE., & - citations=(/DelBen2013/)) + citations=[DelBen2013]) NULLIFY (keyword) CALL keyword_create(keyword, __LOCATION__, name="_SECTION_PARAMETERS_", & @@ -415,7 +415,7 @@ CONTAINS CALL keyword_create( & keyword, __LOCATION__, name="QUADRATURE_POINTS", & - variants=(/"LAPLACE_NUM_QUAD_POINTS"/), & + variants=["LAPLACE_NUM_QUAD_POINTS"], & description="Number of quadrature points for the numerical integration in the RI-SOS-MP2-Laplace method.", & usage="QUADRATURE_POINTS 6", & default_i_val=5) @@ -449,7 +449,7 @@ CONTAINS description="Parameters influencing gradient calculations of canonical RI methods. "// & "Ignored if the IM_TIME section is set.", & n_keywords=3, n_subsections=1, repeats=.FALSE., & - citations=(/DelBen2015b, Rybkin2016, Stein2022, Stein2024/)) + citations=[DelBen2015b, Rybkin2016, Stein2022, Stein2024]) NULLIFY (subsection, keyword) CALL create_cphf(subsection) @@ -514,7 +514,7 @@ CONTAINS CALL section_create(section, __LOCATION__, name="RI_RPA", & description="Parameters influencing RI-RPA and GW.", & n_keywords=8, n_subsections=4, repeats=.FALSE., & - citations=(/DelBen2013, DelBen2015/)) + citations=[DelBen2013, DelBen2015]) NULLIFY (keyword, subsection) CALL keyword_create(keyword, __LOCATION__, name="_SECTION_PARAMETERS_", & @@ -530,7 +530,7 @@ CONTAINS description="Determine parametrization for sigma-functional", & usage="SIGMA_FUNCTIONAL PBE_S2", & enum_c_vals=s2a("NONE", "PBE0_S1", "PBE0_S2", "PBE_S1", "PBE_S2"), & - enum_i_vals=(/sigma_none, sigma_PBE0_S1, sigma_PBE0_S2, sigma_PBE_S1, sigma_PBE_S2/), & + enum_i_vals=[sigma_none, sigma_PBE0_S1, sigma_PBE0_S2, sigma_PBE_S1, sigma_PBE_S2], & enum_desc=s2a("No sigma functional calculation", & "use parameters based on PBE0 with S1 set.", & "use parameters based on PBE0 with S2 set.", & @@ -542,7 +542,7 @@ CONTAINS CALL keyword_release(keyword) CALL keyword_create(keyword, __LOCATION__, name="QUADRATURE_POINTS", & - variants=(/"RPA_NUM_QUAD_POINTS"/), & + variants=["RPA_NUM_QUAD_POINTS"], & description="Number of quadrature points for the numerical integration in the RI-RPA method.", & usage="QUADRATURE_POINTS 60", & default_i_val=40) @@ -564,7 +564,7 @@ CONTAINS description="Matrix multiplication style for the Q matrix.", & usage="MM_STYLE GEMM", & enum_c_vals=s2a("GEMM", "SYRK"), & - enum_i_vals=(/wfc_mm_style_gemm, wfc_mm_style_syrk/), & + enum_i_vals=[wfc_mm_style_gemm, wfc_mm_style_syrk], & enum_desc=s2a("Use pdgemm: more flops, maybe faster.", & "Use pdysrk: fewer flops, maybe slower."), & default_i_val=wfc_mm_style_gemm) @@ -574,7 +574,7 @@ CONTAINS CALL keyword_create( & keyword, __LOCATION__, & name="MINIMAX_QUADRATURE", & - variants=(/"MINIMAX"/), & + variants=["MINIMAX"], & description="Use the Minimax quadrature scheme for performing the numerical integration. "// & "Maximum number of quadrature point limited to 20.", & usage="MINIMAX_QUADRATURE", & @@ -586,7 +586,7 @@ CONTAINS CALL keyword_create( & keyword, __LOCATION__, & name="RSE", & - variants=(/"SE"/), & + variants=["SE"], & description="Decide whether to add singles correction.", & usage="RSE", & default_l_val=.FALSE., & @@ -662,7 +662,7 @@ CONTAINS description="Choose the kind of exchange correction.", & usage="&EXCHANGE_CORRECTION AXK", & enum_c_vals=s2a("NONE", "AXK", "SOSEX"), & - enum_i_vals=(/rpa_exchange_none, rpa_exchange_axk, rpa_exchange_sosex/), & + enum_i_vals=[rpa_exchange_none, rpa_exchange_axk, rpa_exchange_sosex], & enum_desc=s2a("Apply no exchange correction.", & "Apply Approximate eXchange Kernel (AXK) correction.", & "Apply Second Order Screened eXchange (SOSEX) correction."), & @@ -726,7 +726,7 @@ CONTAINS "please consult Golze, Dvorak, Rinke, Front. Chem. 2019.", & usage="SELF_CONSISTENCY evGW0", & enum_c_vals=s2a("G0W0", "evGW0", "evGW"), & - enum_i_vals=(/G0W0, evGW0, evGW/), & + enum_i_vals=[G0W0, evGW0, evGW], & enum_desc=s2a("Use DFT eigenvalues; not update.", & "Update DFT eigenvalues in G, not in W.", & "Update DFT eigenvalues in G and W."), & @@ -735,7 +735,7 @@ CONTAINS CALL keyword_release(keyword) CALL keyword_create(keyword, __LOCATION__, name="CORR_MOS_OCC", & - variants=(/"CORR_OCC"/), & + variants=["CORR_OCC"], & description="Number of occupied MOs whose energies are corrected in GW. "// & "Counting beginning from HOMO, e.g. 3 corrected occ. MOs correspond "// & "to correction of HOMO, HOMO-1 and HOMO-2. Numerical effort and "// & @@ -750,7 +750,7 @@ CONTAINS CALL keyword_release(keyword) CALL keyword_create(keyword, __LOCATION__, name="CORR_MOS_VIRT", & - variants=(/"CORR_VIRT"/), & + variants=["CORR_VIRT"], & description="Number of virtual MOs whose energies are corrected by GW. "// & "Counting beginning from LUMO, e.g. 3 corrected occ. MOs correspond "// & "to correction of LUMO, LUMO+1 and LUMO+2. Numerical effort and "// & @@ -784,8 +784,8 @@ CONTAINS description="Determines, how the self_energy is evaluated on the real axis.", & usage="CROSSING_SEARCH Z_SHOT", & enum_c_vals=s2a("Z_SHOT", "NEWTON", "BISECTION"), & - enum_i_vals=(/ri_rpa_g0w0_crossing_z_shot, & - ri_rpa_g0w0_crossing_newton, ri_rpa_g0w0_crossing_bisection/), & + enum_i_vals=[ri_rpa_g0w0_crossing_z_shot, & + ri_rpa_g0w0_crossing_newton, ri_rpa_g0w0_crossing_bisection], & enum_desc=s2a("Calculate the derivative of Sigma and out of it Z. Then extrapolate using Z.", & "Make a Newton-Raphson fix point iteration.", & "Make a bisection fix point iteration."), & @@ -864,7 +864,7 @@ CONTAINS "a GW k-point calculation with 1 OMP thread per MPI rank reading the previousHF output.", & usage="PRINT_EXX TRUE", & enum_c_vals=s2a("TRUE", "FALSE", "READ", "SKIP_FOR_REGTEST"), & - enum_i_vals=(/gw_print_exx, gw_no_print_exx, gw_read_exx, gw_skip_for_regtest/), & + enum_i_vals=[gw_print_exx, gw_no_print_exx, gw_read_exx, gw_skip_for_regtest], & enum_desc=s2a("Please, put TRUE for Gamma only calculation to get the exchange self-energy. "// & "If 'SIGMA_X' and the corresponding values for the exchange-energy are written, "// & "the writing has been successful", & @@ -902,7 +902,7 @@ CONTAINS "or evGW. Keyword is active, if the first entry is positive (since IC corrections are positive "// & "occupied MOs. The start corresponds to the first corrected GW level.", & usage="IC_CORR_LIST ... ", & - default_r_vals=(/-1.0_dp/), & + default_r_vals=[-1.0_dp], & type_of_var=real_t, n_var=-1, unit_str="eV") CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) @@ -910,7 +910,7 @@ CONTAINS CALL keyword_create(keyword, __LOCATION__, name="IC_CORR_LIST_BETA", & description="IC_CORR_LIST for beta spins in case of open shell calculation.", & usage="IC_CORR_LIST_BETA ... ", & - default_r_vals=(/-1.0_dp/), & + default_r_vals=[-1.0_dp], & type_of_var=real_t, n_var=-1, unit_str="eV") CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) @@ -926,7 +926,7 @@ CONTAINS CALL keyword_release(keyword) CALL keyword_create(keyword, __LOCATION__, name="IMAGE_CHARGE_MODEL", & - variants=(/"IC"/), & + variants=["IC"], & description="If true, an image charge model is applied to mimic the renormalization of "// & "electronic levels of a molecule at a metallic surface. For this calculation, the molecule "// & "has to be reflected on the desired xy image plane. The coordinates of the reflected molecule "// & @@ -942,7 +942,7 @@ CONTAINS description="Defines which type of analytic continuation for the self energy is used", & usage="ANALYTIC_CONTINUATION", & enum_c_vals=s2a("TWO_POLE", "PADE"), & - enum_i_vals=(/gw_two_pole_model, gw_pade_approx/), & + enum_i_vals=[gw_two_pole_model, gw_pade_approx], & enum_desc=s2a("Use 'two-pole' model.", & "Use Pade approximation."), & default_i_val=gw_pade_approx) @@ -960,7 +960,7 @@ CONTAINS CALL keyword_release(keyword) CALL keyword_create(keyword, __LOCATION__, name="GAMMA_ONLY_SIGMA", & - variants=(/"GAMMA"/), & + variants=["GAMMA"], & description="If true, the correlation self-energy is only computed at the Gamma point. "// & "The Gamma point itself is obtained by averaging over all kpoints of the DFT mesh.", & usage="GAMMA TRUE", & @@ -983,7 +983,7 @@ CONTAINS "Monkhorst-Pack grid is used. A dense k-point grid may be necessary to compute an accurate density "// & "of state from GW. Large self-energy k-meshes do not cost much more computation time.", & usage="KPOINTS_SELF_ENERGY nx ny nz", repeats=.TRUE., & - n_var=3, type_of_var=integer_t, default_i_vals=(/0, 0, 0/)) + n_var=3, type_of_var=integer_t, default_i_vals=[0, 0, 0]) CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) @@ -1003,7 +1003,7 @@ CONTAINS "parameters in Table I.", & usage="SOC", & enum_c_vals=s2a("NONE", "LDA", "PBE"), & - enum_i_vals=(/soc_none, soc_lda, soc_pbe/), & + enum_i_vals=[soc_none, soc_lda, soc_pbe], & enum_desc=s2a("No SOC.", & "Use parameters from LDA (PADE) pseudopotential.", & "Use parameters from PBE pseudopotential."), & @@ -1100,7 +1100,7 @@ CONTAINS description="The stride (X,Y,Z) used to write the cube file "// & "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// & " 1 number valid for all components.", & - usage="STRIDE 2 2 2", n_var=-1, default_i_vals=(/2, 2, 2/), type_of_var=integer_t) + usage="STRIDE 2 2 2", n_var=-1, default_i_vals=[2, 2, 2], type_of_var=integer_t) CALL section_add_keyword(print_key, keyword) CALL keyword_release(keyword) @@ -1198,7 +1198,7 @@ CONTAINS "Monkhorst-Pack grid is used. Typically, even numbers are chosen such that the Gamma "// & "point is excluded from the k-point mesh.", & usage="KPOINTS nx ny nz", repeats=.TRUE., & - n_var=3, type_of_var=integer_t, default_i_vals=(/16, 16, 16/)) + n_var=3, type_of_var=integer_t, default_i_vals=[16, 16, 16]) CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) @@ -1231,7 +1231,7 @@ CONTAINS CALL keyword_release(keyword) CALL keyword_create(keyword, __LOCATION__, name="AVERAGE_DEGENERATE_LEVELS", & - variants=(/"ADL"/), & + variants=["ADL"], & description="If true, the correlation self-energy of degenerate levels is averaged.", & usage="AVERAGE_DEGENERATE_LEVELS", & default_l_val=.TRUE., & @@ -1247,7 +1247,7 @@ CONTAINS CALL keyword_release(keyword) CALL keyword_create(keyword, __LOCATION__, name="EXTRAPOLATE_KPOINTS", & - variants=(/"EXTRAPOLATE"/), & + variants=["EXTRAPOLATE"], & description="If true, extrapolates the k-point mesh. Only working if k-point mesh numbers are "// & "divisible by 4, e.g. 8x8x8 or 12x12x12 is recommended.", & usage="EXTRAPOLATE_KPOINTS FALSE", & @@ -1321,7 +1321,7 @@ CONTAINS description="Choose between calculation of singlet or triplet excitation (cf. given Reference above).", & usage="SPIN_CONFIG TRIPLET", & enum_c_vals=s2a("SINGLET", "TRIPLET"), & - enum_i_vals=(/bse_singlet, bse_triplet/), & + enum_i_vals=[bse_singlet, bse_triplet], & enum_desc=s2a("Computes singlet excitations.", & "Computes triplet excitations."), & default_i_val=bse_singlet) @@ -1333,7 +1333,7 @@ CONTAINS "Choose between full or iterative diagonalization.", & usage="BSE_DIAG_METHOD FULLDIAG", & enum_c_vals=s2a("FULLDIAG", "ITERDIAG"), & - enum_i_vals=(/bse_fulldiag, bse_iterdiag/), & + enum_i_vals=[bse_fulldiag, bse_iterdiag], & enum_desc=s2a("Fully diagonalizes the BSE matrices within the chosen level of approximation.", & "Iterative diagonalization has not been implemented yet."), & default_i_val=bse_fulldiag) @@ -1345,7 +1345,7 @@ CONTAINS "Choose between Tamm Dancoff approximation (TDA) and/or diagonalization of the full ABBA-matrix.", & usage="TDA ON", & enum_c_vals=s2a("ON", "OFF", "TDA+ABBA"), & - enum_i_vals=(/bse_tda, bse_abba, bse_both/), & + enum_i_vals=[bse_tda, bse_abba, bse_both], & enum_desc=s2a("The TDA is applied, i.e. B=0.", & "The ABBA-matrix is diagonalized, i.e. the TDA is not applied.", & "The BSE is solved within the TDA (B=0) as well as for the full ABBA-matrix."), & @@ -1463,7 +1463,7 @@ CONTAINS description="Shortcut for the most common functional combinations.", & usage="&xc_functional BLYP", & enum_c_vals=s2a("W_0", "TDHF", "RPA", "ALPHA"), & - enum_i_vals=(/bse_screening_w0, bse_screening_tdhf, bse_screening_rpa, bse_screening_alpha/), & + enum_i_vals=[bse_screening_w0, bse_screening_tdhf, bse_screening_rpa, bse_screening_alpha], & enum_desc=s2a("The Coulomb interaction is screened by applying DFT energies "// & "$\varepsilon_p^{DFT}$, which is typically used for GW-BSE and "// & "often labeled as $W_0$.", & @@ -1558,7 +1558,7 @@ CONTAINS description="The stride (X,Y,Z) used to write the cube file "// & "(larger values result in smaller cube files). Provide 3 numbers (for X,Y,Z) or"// & " 1 number valid for all components.", & - usage="STRIDE 2 2 2", n_var=-1, default_i_vals=(/2, 2, 2/), type_of_var=integer_t) + usage="STRIDE 2 2 2", n_var=-1, default_i_vals=[2, 2, 2], type_of_var=integer_t) CALL section_add_keyword(print_key, keyword) CALL keyword_release(keyword) @@ -1622,7 +1622,7 @@ CONTAINS CALL keyword_create(keyword, __LOCATION__, name="ETA_LIST", & description="List of broadening of the peaks in the optical absorption spectrum.", & usage="ETA_LIST 0.01 ...", unit_str="eV", & - default_r_vals=(/cp_unit_to_cp2k(value=0.01_dp, unit_str="eV")/), & + default_r_vals=[cp_unit_to_cp2k(value=0.01_dp, unit_str="eV")], & type_of_var=real_t, n_var=-1) CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) @@ -1650,7 +1650,7 @@ CONTAINS description="Desired abortion condition for Davidson solver", & usage="DAVIDSON_ABORT_COND OR", & enum_c_vals=s2a("EN", "RES", "OR"), & - enum_i_vals=(/bse_iter_en_cond, bse_iter_res_cond, bse_iter_both_cond/), & + enum_i_vals=[bse_iter_en_cond, bse_iter_res_cond, bse_iter_both_cond], & enum_desc=s2a("Uses energy threshold for successfully exiting solver.", & "Uses residual threshold for successfully exiting solver.", & "Uses either energy or residual threshold for successfully exiting solver."), & @@ -1776,7 +1776,7 @@ CONTAINS "EPS_GRID in WFC_GPW section controls accuracy / req. memory for 3-center integrals. "// & "SORT_BASIS EXP should be specified in DFT section.", & n_keywords=12, n_subsections=2, repeats=.FALSE., & - citations=(/Wilhelm2016b, Wilhelm2018, Bussy2023/)) + citations=[Wilhelm2016b, Wilhelm2018, Bussy2023]) NULLIFY (keyword) CALL keyword_create(keyword, __LOCATION__, name="_SECTION_PARAMETERS_", & @@ -1826,7 +1826,7 @@ CONTAINS CALL keyword_create( & keyword, __LOCATION__, & name="EPS_STORAGE_SCALING", & - variants=(/"EPS_STORAGE"/), & + variants=["EPS_STORAGE"], & description="Scaling factor to scale EPS_FILTER. Storage threshold for compression "// & "will be EPS_FILTER*EPS_STORAGE_SCALING.", & default_r_val=1.0E-3_dp) @@ -1851,7 +1851,7 @@ CONTAINS "Coulomb interaction and the screened Coulomb interaction. For 2d periodic systems, e.g. xz "// & "periodicity, please also specify KPOINTS, e.g. N_x 1 N_z.", & usage="KPOINTS N_x N_y N_z", & - n_var=3, type_of_var=integer_t, default_i_vals=(/0, 0, 0/)) + n_var=3, type_of_var=integer_t, default_i_vals=[0, 0, 0]) CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) @@ -1864,7 +1864,7 @@ CONTAINS "Monkhorst-Pack mesh are chosen to compute W(R) = int_BZ W(k) exp(ikR) dk (BZ=Brllouin zone). ", & usage="KPOINT_WEIGHTS_W AUTO", & enum_c_vals=s2a("TAILORED", "AUTO", "UNIFORM"), & - enum_i_vals=(/kp_weights_W_tailored, kp_weights_W_auto, kp_weights_W_uniform/), & + enum_i_vals=[kp_weights_W_tailored, kp_weights_W_auto, kp_weights_W_uniform], & enum_desc=s2a("Choose k-point integration weights such that the function f(k)=k^alpha is "// & "exactly integrated. alpha is specified using EXPONENT_TAILORED_WEIGHTS.", & "As 'TAILORED', but alpha is chosen automatically according to dimensionality "// & @@ -2063,7 +2063,7 @@ CONTAINS CALL keyword_release(keyword) CALL keyword_create(keyword, __LOCATION__, name="REL_CUTOFF", & - variants=(/"RELATIVE_CUTOFF"/), & + variants=["RELATIVE_CUTOFF"], & description="Determines the grid at which a Gaussian is mapped.", & usage="REL_CUTOFF 50", type_of_var=real_t, & default_r_val=50.0_dp) @@ -2071,7 +2071,7 @@ CONTAINS CALL keyword_release(keyword) CALL keyword_create(keyword, __LOCATION__, name="PRINT_LEVEL", & - variants=(/"IOLEVEL"/), & + variants=["IOLEVEL"], & description="How much output is written by the individual groups.", & usage="PRINT_LEVEL HIGH", & default_i_val=silent_print_level, enum_c_vals= & @@ -2079,8 +2079,8 @@ CONTAINS enum_desc=s2a("Almost no output", & "Little output", "Quite some output", "Lots of output", & "Everything is written out, useful for debugging purposes only"), & - enum_i_vals=(/silent_print_level, low_print_level, medium_print_level, & - high_print_level, debug_print_level/)) + enum_i_vals=[silent_print_level, low_print_level, medium_print_level, & + high_print_level, debug_print_level]) CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) @@ -2109,12 +2109,12 @@ CONTAINS section, __LOCATION__, name="CPHF", & description="Parameters influencing the solution of the Z-vector equations in MP2 gradients calculations.", & n_keywords=2, n_subsections=0, repeats=.FALSE., & - citations=(/DelBen2013/)) + citations=[DelBen2013]) NULLIFY (keyword) CALL keyword_create(keyword, __LOCATION__, name="MAX_ITER", & - variants=(/"MAX_NUM_ITER"/), & + variants=["MAX_NUM_ITER"], & description="Maximum number of iterations allowed for the solution of the Z-vector equations.", & usage="MAX_ITER 50", & default_i_val=30) @@ -2136,7 +2136,7 @@ CONTAINS "Conjugated gradient method (equivalent to Pople).", & "Richardson iteration", & "Steepest Descent iteration"), & - enum_i_vals=(/z_solver_pople, z_solver_cg, z_solver_richardson, z_solver_sd/), & + enum_i_vals=[z_solver_pople, z_solver_cg, z_solver_richardson, z_solver_sd], & default_i_val=z_solver_pople) CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) @@ -2235,8 +2235,8 @@ CONTAINS "use for very large systems.", & "Cholesky inversion of S, not as good as FULL_KINETIC, yet equally expensive.", & "skip preconditioning"), & - enum_i_vals=(/ot_precond_full_all, ot_precond_full_single_inverse, ot_precond_full_single, & - ot_precond_full_kinetic, ot_precond_s_inverse, ot_precond_none/)) + enum_i_vals=[ot_precond_full_all, ot_precond_full_single_inverse, ot_precond_full_single, & + ot_precond_full_kinetic, ot_precond_s_inverse, ot_precond_none]) CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) @@ -2271,13 +2271,13 @@ CONTAINS "(Coulomb, TShPSC operator).", & usage="POTENTIAL_TYPE TSHPSC", & enum_c_vals=s2a("COULOMB", "TShPSC", "LONGRANGE", "SHORTRANGE", "TRUNCATED", "MIX_CL", "IDENTITY"), & - enum_i_vals=(/do_potential_coulomb, & - do_potential_TShPSC, & - do_potential_long, & - do_potential_short, & - do_potential_truncated, & - do_potential_mix_cl, & - do_potential_id/), & + enum_i_vals=[do_potential_coulomb, & + do_potential_TShPSC, & + do_potential_long, & + do_potential_short, & + do_potential_truncated, & + do_potential_mix_cl, & + do_potential_id], & enum_desc=s2a("Coulomb potential: 1/r", & "| Range | TShPSC |"//newline// & "| ----- | ------ |"//newline// & @@ -2298,7 +2298,7 @@ CONTAINS CALL keyword_release(keyword) CALL keyword_create(keyword, __LOCATION__, name="TRUNCATION_RADIUS", & - variants=(/"CUTOFF_RADIUS"/), & + variants=["CUTOFF_RADIUS"], & description="Determines truncation radius for the truncated potentials. "// & "Only valid when doing truncated calculations", & usage="TRUNCATION_RADIUS 10.0", type_of_var=real_t, & @@ -2379,7 +2379,7 @@ CONTAINS CALL keyword_create( & keyword, __LOCATION__, & name="ROW_BLOCK", & - variants=(/"ROW_BLOCK_SIZE"/), & + variants=["ROW_BLOCK_SIZE"], & description="Size of the row block used in the SCALAPACK block cyclic data distribution. "// & "Default is (ROW_BLOCK=-1) is automatic. "// & "A proper choice can speedup the parallel matrix multiplication in the case of RI-RPA and RI-SOS-MP2-Laplace.", & @@ -2391,7 +2391,7 @@ CONTAINS CALL keyword_create( & keyword, __LOCATION__, & name="COL_BLOCK", & - variants=(/"COL_BLOCK_SIZE"/), & + variants=["COL_BLOCK_SIZE"], & description="Size of the column block used in the SCALAPACK block cyclic data distribution. "// & "Default is (COL_BLOCK=-1) is automatic. "// & "A proper choice can speedup the parallel matrix multiplication in the case of RI-RPA and RI-SOS-MP2-Laplace.", & @@ -2403,7 +2403,7 @@ CONTAINS CALL keyword_create( & keyword, __LOCATION__, & name="CALC_COND_NUM", & - variants=(/"CALC_CONDITION_NUMBER"/), & + variants=["CALC_CONDITION_NUMBER"], & description="Calculate the condition number of the (P|Q) matrix for the RI methods.", & usage="CALC_COND_NUM", & default_l_val=.FALSE., & @@ -2433,7 +2433,7 @@ CONTAINS "is the block size for ORB basis, second value is the block size for RI_AUX basis.", & usage="ERI_BLKSIZE", & n_var=2, & - default_i_vals=(/4, 16/)) + default_i_vals=[4, 16]) CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) @@ -2475,7 +2475,7 @@ CONTAINS "Obara-Saika (OS) for the Coulomb operator can only be used for non-periodic calculations.", & usage="ERI_METHOD MME", & enum_c_vals=s2a("DEFAULT", "GPW", "MME", "OS"), & - enum_i_vals=(/eri_default, do_eri_gpw, do_eri_mme, do_eri_os/), & + enum_i_vals=[eri_default, do_eri_gpw, do_eri_mme, do_eri_os], & enum_desc=s2a("Use default ERI method (for periodic systems: GPW, for molecules: OS, "// & "for MP2 and RI-MP2: GPW in any case).", & "Uses Gaussian Plane Wave method [DelBen2013].", & @@ -2516,8 +2516,8 @@ CONTAINS description="Decides which operator/metric is used for resolution of the identity (RI).", & usage="POTENTIAL_TYPE DEFAULT", & enum_c_vals=s2a("DEFAULT", "COULOMB", "IDENTITY", "LONGRANGE", "SHORTRANGE", "TRUNCATED"), & - enum_i_vals=(/ri_default, do_potential_coulomb, do_potential_id, do_potential_long, & - do_potential_short, do_potential_truncated/), & + enum_i_vals=[ri_default, do_potential_coulomb, do_potential_id, do_potential_long, & + do_potential_short, do_potential_truncated], & enum_desc=s2a("Use Coulomb metric for RI-MP2 and normal-scaling RI-SOS-MP2, RI-RPA and GW. "// & "Use Overlap metric for low-scaling RI-SOS-MP2, RI-RPA and GW for periodic systems. "// & "Use truncated Coulomb metric for low-scaling RI-SOS-MP2, RI-RPA and GW for non-periodic systems.", & diff --git a/src/input_cp2k_neb.F b/src/input_cp2k_neb.F index 9eb062c66d..088b713b6f 100644 --- a/src/input_cp2k_neb.F +++ b/src/input_cp2k_neb.F @@ -66,7 +66,7 @@ CONTAINS CALL section_create(section, __LOCATION__, name="band", & description="The section that controls a BAND run", & n_keywords=1, n_subsections=0, repeats=.FALSE., & - citations=(/Elber1987, Jonsson1998, Jonsson2000_1, Jonsson2000_2, Wales2004/)) + citations=[Elber1987, Jonsson1998, Jonsson2000_1, Jonsson2000_2, Wales2004]) NULLIFY (keyword, print_key, subsection, subsubsection) CALL keyword_create(keyword, __LOCATION__, name="NPROC_REP", & @@ -83,7 +83,7 @@ CONTAINS "BLOCKED"), & enum_desc=s2a("Interleaved distribution", & "Blocked distribution"), & - enum_i_vals=(/do_rep_interleaved, do_rep_blocked/), & + enum_i_vals=[do_rep_interleaved, do_rep_blocked], & default_i_val=do_rep_blocked) CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) @@ -104,7 +104,7 @@ CONTAINS "Doubly nudged elastic band", & "String Method", & "Elastic band (Hamiltonian formulation)"), & - enum_i_vals=(/do_b_neb, do_it_neb, do_ci_neb, do_d_neb, do_sm, do_eb/)) + enum_i_vals=[do_b_neb, do_it_neb, do_ci_neb, do_d_neb, do_sm, do_eb]) CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) @@ -130,7 +130,7 @@ CONTAINS enum_desc=s2a("Full potential (no projections in a subspace of colvars)", & "Free energy (requires a projections in a subspace of colvars)", & "Minimum energy (requires a projections in a subspace of colvars)"), & - enum_i_vals=(/pot_neb_full, pot_neb_fe, pot_neb_me/)) + enum_i_vals=[pot_neb_full, pot_neb_fe, pot_neb_me]) CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) @@ -149,7 +149,7 @@ CONTAINS CALL keyword_release(keyword) CALL keyword_create(keyword, __LOCATION__, name="K_SPRING", & - variants=(/"K"/), & + variants=["K"], & description="Specify the value of the spring constant", & default_r_val=0.02_dp) CALL section_add_keyword(section, keyword) @@ -326,7 +326,7 @@ CONTAINS "DIIS"), & enum_desc=s2a("Molecular dynamics-based optimizer", & "Coupled steepest descent / direct inversion in the iterative subspace"), & - enum_i_vals=(/band_md_opt, band_diis_opt/)) + enum_i_vals=[band_md_opt, band_diis_opt]) CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) @@ -441,7 +441,7 @@ CONTAINS CALL keyword_release(keyword) CALL keyword_create(keyword, __LOCATION__, name="N_DIIS", & - variants=(/"NDIIS"/), & + variants=["NDIIS"], & description="Number of history vectors to be used with DIIS", & usage="N_DIIS 4", & default_i_val=7) diff --git a/src/input_cp2k_negf.F b/src/input_cp2k_negf.F index ed6ed35ec7..2c50b5bb69 100644 --- a/src/input_cp2k_negf.F +++ b/src/input_cp2k_negf.F @@ -62,7 +62,7 @@ CONTAINS CALL section_create(section, __LOCATION__, name="NEGF", & description="Parameters which control quantum transport calculation"// & " based on Non-Equilibrium Green's Function method.", & - citations=(/Bailey2006, Papior2017/), & + citations=[Bailey2006, Papior2017], & n_keywords=18, n_subsections=6, repeats=.FALSE.) NULLIFY (keyword, print_key, subsection) @@ -157,7 +157,7 @@ CONTAINS enum_desc=s2a( & "Adaptive Clenshaw-Curtis quadrature method. Requires FFTW3 library.", & "Adaptive Simpson method. Works without FFTW3."), & - enum_i_vals=(/negfint_method_cc, negfint_method_simpson/)) + enum_i_vals=[negfint_method_cc, negfint_method_simpson]) CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) @@ -377,14 +377,14 @@ CONTAINS usage="_SECTION_PARAMETERS_", & default_i_val=low_print_level, lone_keyword_i_val=low_print_level, & enum_c_vals=s2a("on", "off", "silent", "low", "medium", "high", "debug"), & - enum_i_vals=(/silent_print_level - 1, debug_print_level + 1, & - silent_print_level, low_print_level, & - medium_print_level, high_print_level, debug_print_level/)) + enum_i_vals=[silent_print_level - 1, debug_print_level + 1, & + silent_print_level, low_print_level, & + medium_print_level, high_print_level, debug_print_level]) CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) CALL keyword_create(keyword, __LOCATION__, name="PRINT_LEVEL", & - variants=(/"IOLEVEL"/), & + variants=["IOLEVEL"], & description="Determines the verbose level for this section "// & "additionally to GLOBAL%PRINT_LEVEL and SECTION_PARAMETERS, "// & "which switch on printing.", & @@ -394,8 +394,8 @@ CONTAINS enum_desc=s2a("No output", & "Little output", "Quite some output", "Lots of output", & "Everything is written out, useful for debugging purposes only"), & - enum_i_vals=(/silent_print_level, low_print_level, medium_print_level, & - high_print_level, debug_print_level/)) + enum_i_vals=[silent_print_level, low_print_level, medium_print_level, & + high_print_level, debug_print_level]) CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) diff --git a/src/input_cp2k_nnp.F b/src/input_cp2k_nnp.F index e5105eac31..cd1be0c570 100644 --- a/src/input_cp2k_nnp.F +++ b/src/input_cp2k_nnp.F @@ -59,7 +59,7 @@ CONTAINS description="This section contains all information to run a "// & "Neural Network Potential (NNP) calculation.", & n_keywords=3, n_subsections=3, repeats=.FALSE., & - citations=(/Behler2007, Behler2011, Schran2020a, Schran2020b/)) + citations=[Behler2007, Behler2011, Schran2020a, Schran2020b]) NULLIFY (subsection, subsubsection, keyword) @@ -81,7 +81,7 @@ CONTAINS description="Section to bias the committee disagreement (sigma) by "// & "E = 0.5 * K_B * (sigma - SIGMA_0)**2, if sigma > SIGMA_0.", & n_keywords=2, n_subsections=0, repeats=.FALSE., & - citations=(/Schran2020b/)) + citations=[Schran2020b]) CALL keyword_create(keyword, __LOCATION__, name="K_B", & description="Harmonic spring constant of the bias potential [1/hartree].", & repeats=.FALSE., & diff --git a/src/input_cp2k_opt.F b/src/input_cp2k_opt.F index f3b962212c..f529633e47 100644 --- a/src/input_cp2k_opt.F +++ b/src/input_cp2k_opt.F @@ -115,7 +115,7 @@ CONTAINS enum_desc=s2a("Set all parameters in the basis to be variable.", & "Set all coefficients in the basis set to be variable.", & "Set all exponents in the basis to be variable."), & - enum_i_vals=(/do_lri_opt_all, do_lri_opt_coeff, do_lri_opt_exps/), & + enum_i_vals=[do_lri_opt_all, do_lri_opt_coeff, do_lri_opt_exps], & default_i_val=do_lri_opt_exps) CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) @@ -198,7 +198,7 @@ CONTAINS default_i_val=embed_steep_desc, & enum_c_vals=s2a("STEEPEST_DESCENT", "QUASI_NEWTON", "LEVEL_SHIFT"), & enum_desc=s2a("Steepest descent.", "Quasi-Newton.", "Level shift."), & - enum_i_vals=(/embed_steep_desc, embed_quasi_newton, embed_level_shift/)) + enum_i_vals=[embed_steep_desc, embed_quasi_newton, embed_level_shift]) CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) @@ -249,7 +249,7 @@ CONTAINS "Fermi-Amaldi potential. More rigorous than DIFF, although less efficient.", & "Coulomb interaction between the subsystem using RESP charges)"// & " on the total system."), & - enum_i_vals=(/embed_none, embed_diff, embed_fa, embed_resp/), & + enum_i_vals=[embed_none, embed_diff, embed_fa, embed_resp], & default_i_val=embed_none) CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) @@ -405,7 +405,7 @@ CONTAINS description="The stride (X,Y,Z) used to write the cube file "// & "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// & " 1 number valid for all components.", & - usage="STRIDE 2 2 2", n_var=-1, default_i_vals=(/2, 2, 2/), type_of_var=integer_t) + usage="STRIDE 2 2 2", n_var=-1, default_i_vals=[2, 2, 2], type_of_var=integer_t) CALL section_add_keyword(print_key, keyword) CALL keyword_release(keyword) @@ -433,7 +433,7 @@ CONTAINS description="The stride (X,Y,Z) used to write the cube file "// & "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// & " 1 number valid for all components.", & - usage="STRIDE 1 1 1", n_var=-1, default_i_vals=(/1, 1, 1/), type_of_var=integer_t) + usage="STRIDE 1 1 1", n_var=-1, default_i_vals=[1, 1, 1], type_of_var=integer_t) CALL section_add_keyword(print_key, keyword) CALL keyword_release(keyword) @@ -481,7 +481,7 @@ CONTAINS description="The stride (X,Y,Z) used to write the cube file "// & "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// & " 1 number valid for all components.", & - usage="STRIDE 1 1 1", n_var=-1, default_i_vals=(/1, 1, 1/), type_of_var=integer_t) + usage="STRIDE 1 1 1", n_var=-1, default_i_vals=[1, 1, 1], type_of_var=integer_t) CALL section_add_keyword(print_key, keyword) CALL keyword_release(keyword) @@ -491,7 +491,7 @@ CONTAINS default_i_val=embed_grid_bohr, & enum_c_vals=s2a("BOHR", "ANGSTROM"), & enum_desc=s2a("Atomic units: Bohr", "Metric units: Angstrom."), & - enum_i_vals=(/embed_grid_bohr, embed_grid_angstrom/)) + enum_i_vals=[embed_grid_bohr, embed_grid_angstrom]) CALL section_add_keyword(print_key, keyword) CALL keyword_release(keyword) diff --git a/src/input_cp2k_poisson.F b/src/input_cp2k_poisson.F index 4a3a51a6d8..f2adf093a1 100644 --- a/src/input_cp2k_poisson.F +++ b/src/input_cp2k_poisson.F @@ -113,12 +113,12 @@ CONTAINS NULLIFY (keyword, subsection) CALL keyword_create(keyword, __LOCATION__, name="POISSON_SOLVER", & - variants=(/"POISSON", "PSOLVER"/), & + variants=["POISSON", "PSOLVER"], & description="Specify which kind of solver to use to solve the Poisson equation.", & usage="POISSON_SOLVER char", & enum_c_vals=s2a("PERIODIC", "ANALYTIC", "MT", "MULTIPOLE", "WAVELET", "IMPLICIT"), & - enum_i_vals=(/pw_poisson_periodic, pw_poisson_analytic, pw_poisson_mt, pw_poisson_multipole, & - pw_poisson_wavelet, pw_poisson_implicit/), & + enum_i_vals=[pw_poisson_periodic, pw_poisson_analytic, pw_poisson_mt, pw_poisson_multipole, & + pw_poisson_wavelet, pw_poisson_implicit], & enum_desc=s2a("PERIODIC is only available for fully (3D) periodic systems.", & "ANALYTIC is available for 0D, 1D and 2D periodic solutions using analytical green "// & "functions in the g space (slow convergence).", & @@ -131,7 +131,7 @@ CONTAINS "require very large unit cells, only that the density goes to zero on the faces of "// & "the cell. The use of PREFERRED_FFT_LIBRARY FFTSG is required.", & "IMPLICIT allows for 0D, 1D, 2D and 3D systems."), & - citations=(/Blochl1995, Martyna1999, Genovese2006, Genovese2007/), & + citations=[Blochl1995, Martyna1999, Genovese2006, Genovese2007], & default_i_val=pw_poisson_periodic) CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) @@ -143,9 +143,9 @@ CONTAINS " Typically the settings should be the same.", & usage="PERIODIC (x|y|z|xy|xz|yz|xyz|none)", & enum_c_vals=s2a("x", "y", "z", "xy", "xz", "yz", "xyz", "none"), & - enum_i_vals=(/use_perd_x, use_perd_y, use_perd_z, & - use_perd_xy, use_perd_xz, use_perd_yz, & - use_perd_xyz, use_perd_none/), & + enum_i_vals=[use_perd_x, use_perd_y, use_perd_z, & + use_perd_xy, use_perd_xz, use_perd_yz, & + use_perd_xyz, use_perd_none], & default_i_val=use_perd_xyz) CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) @@ -213,7 +213,7 @@ 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) @@ -252,7 +252,7 @@ CONTAINS "twice as large as charge density (and serious artefacts can result "// & "if the cell is much smaller).", & n_keywords=1, n_subsections=0, repeats=.FALSE., & - citations=(/Martyna1999/)) + citations=[Martyna1999]) NULLIFY (keyword) @@ -289,23 +289,23 @@ CONTAINS CALL section_create(section, __LOCATION__, name="ewald", & description="Ewald parameters controlling electrostatic only for CLASSICAL MM.", & n_keywords=7, n_subsections=0, repeats=.FALSE., & - citations=(/Ewald1921, Darden1993, Essmann1995, Toukmaji1996, Laino2008/)) + citations=[Ewald1921, Darden1993, Essmann1995, Toukmaji1996, Laino2008]) NULLIFY (keyword, print_key, subsection) CALL keyword_create( & keyword, __LOCATION__, name="EWALD_TYPE", & description="The type of ewald you want to perform.", & - citations=(/Ewald1921, Essmann1995, Darden1993/), & + citations=[Ewald1921, Essmann1995, Darden1993], & usage="EWALD_TYPE (NONE|EWALD|PME|SPME)", & default_i_val=do_ewald_ewald, & - enum_c_vals=(/"none ", & - "ewald ", & - "pme ", & - "spme "/), & - enum_i_vals=(/do_ewald_none, & - do_ewald_ewald, & - do_ewald_pme, & - do_ewald_spme/), & + enum_c_vals=["none ", & + "ewald ", & + "pme ", & + "spme "], & + enum_i_vals=[do_ewald_none, & + do_ewald_ewald, & + do_ewald_pme, & + do_ewald_spme], & enum_desc=s2a("NONE standard real-space coulomb potential is computed together with the non-bonded contributions", & "EWALD is the standard non-fft based ewald", & "PME is the particle mesh using fft interpolation", & @@ -382,7 +382,7 @@ CONTAINS CALL section_create(subsection, __LOCATION__, name="MULTIPOLES", & description="Enables the use of multipoles in the treatment of the electrostatics.", & n_keywords=0, n_subsections=1, repeats=.FALSE., & - citations=(/Aguado2003, Laino2008/)) + citations=[Aguado2003, Laino2008]) CALL keyword_create(keyword, __LOCATION__, name="_SECTION_PARAMETERS_", & description="Controls the activation of the Multipoles", & @@ -399,8 +399,8 @@ CONTAINS "Use up to the Charge term", & "Use up to the Dipole term", & "Use up to the Quadrupole term"), & - enum_i_vals=(/do_multipole_none, do_multipole_charge, do_multipole_dipole, & - do_multipole_quadrupole/), type_of_var=enum_t) + enum_i_vals=[do_multipole_none, do_multipole_charge, do_multipole_dipole, & + do_multipole_quadrupole], type_of_var=enum_t) CALL section_add_keyword(subsection, keyword) CALL keyword_release(keyword) @@ -415,7 +415,7 @@ CONTAINS "of the electrostatic and induction energy. This "// & "method does not support non-linear polarization "// & "but is sometimes faster."), & - enum_i_vals=(/do_fist_pol_none, do_fist_pol_sc, do_fist_pol_cg/), & + enum_i_vals=[do_fist_pol_none, do_fist_pol_sc, do_fist_pol_cg], & type_of_var=enum_t, default_i_val=do_fist_pol_none) CALL section_add_keyword(subsection, keyword) CALL keyword_release(keyword) @@ -479,8 +479,8 @@ CONTAINS default_i_val=precond_spl3_aint, & enum_c_vals=s2a("copy", "spl3_nopbc_aint1", "spl3_nopbc_precond1", & "spl3_nopbc_aint2", "spl3_nopbc_precond2", "spl3_nopbc_precond3"), & - enum_i_vals=(/no_precond, precond_spl3_aint, precond_spl3_1, & - precond_spl3_aint2, precond_spl3_2, precond_spl3_3/)) + enum_i_vals=[no_precond, precond_spl3_aint, precond_spl3_1, & + precond_spl3_aint2, precond_spl3_2, precond_spl3_3]) CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) @@ -491,8 +491,8 @@ CONTAINS default_i_val=precond_spl3_3, & enum_c_vals=s2a("copy", "spl3_nopbc_aint1", "spl3_nopbc_precond1", & "spl3_nopbc_aint2", "spl3_nopbc_precond2", "spl3_nopbc_precond3"), & - enum_i_vals=(/no_precond, precond_spl3_aint, precond_spl3_1, & - precond_spl3_aint2, precond_spl3_2, precond_spl3_3/)) + enum_i_vals=[no_precond, precond_spl3_aint, precond_spl3_1, & + precond_spl3_aint2, precond_spl3_2, precond_spl3_3]) CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) @@ -509,7 +509,7 @@ CONTAINS CALL keyword_release(keyword) CALL keyword_create(keyword, __LOCATION__, name="max_iter", & - variants=(/'maxiter'/), & + variants=['maxiter'], & description="the maximum number of iterations", & usage="max_iter 200", default_i_val=100) CALL section_add_keyword(section, keyword) @@ -520,7 +520,7 @@ CONTAINS description="if convergence information about the linear solver"// & " of the spline methods should be printed", & print_level=medium_print_level, each_iter_names=s2a("SPLINE_FIND_COEFFS"), & - each_iter_values=(/10/), filename="__STD_OUT__", & + each_iter_values=[10], filename="__STD_OUT__", & add_last=add_last_numeric) CALL section_add_subsection(section, print_key) CALL section_release(print_key) @@ -544,7 +544,7 @@ CONTAINS section, __LOCATION__, name="wavelet", & description="Sets up parameters of wavelet based poisson solver.", & n_keywords=1, n_subsections=0, repeats=.FALSE., & - citations=(/Genovese2006, Genovese2007/)) + citations=[Genovese2006, Genovese2007]) NULLIFY (keyword) @@ -574,7 +574,7 @@ CONTAINS CPASSERT(.NOT. ASSOCIATED(section)) CALL section_create(section, __LOCATION__, name="IMPLICIT", & description="Parameters for the implicit (generalized) Poisson solver.", & - citations=(/BaniHashemian2016/), & + citations=[BaniHashemian2016], & n_keywords=6, n_subsections=2, repeats=.FALSE.) NULLIFY (subsection, keyword) @@ -592,7 +592,7 @@ CONTAINS enum_c_vals=s2a('PERIODIC', 'MIXED', 'MIXED_PERIODIC', 'NEUMANN'), & enum_desc=s2a('periodic boundary conditions', 'Dirichlet + homogeneous Neumann boundary conditions', & 'Dirichlet + periodic boundary conditions', 'homogeneous Neumann BC (zero-average solution)'), & - enum_i_vals=(/PERIODIC_BC, MIXED_BC, MIXED_PERIODIC_BC, NEUMANN_BC/), & + enum_i_vals=[PERIODIC_BC, MIXED_BC, MIXED_PERIODIC_BC, NEUMANN_BC], & description="Specifies the type of boundary conditions. Dirichlet=fixed value, Neumann=zero normal deriv. "// & "Mixed and Neumann boundaries essentially requires FFTW3 so that all grid sizes are FFT-able.", & usage="BOUNDARY_CONDITIONS ", default_i_val=PERIODIC_BC) @@ -626,7 +626,7 @@ CONTAINS CALL keyword_create( & keyword, __LOCATION__, name="NEUMANN_DIRECTIONS", & enum_c_vals=s2a('XYZ', 'XY', 'XZ', 'YZ', 'X', 'Y', 'Z'), & - enum_i_vals=(/neumannXYZ, neumannXY, neumannXZ, neumannYZ, neumannX, neumannY, neumannZ/), & + enum_i_vals=[neumannXYZ, neumannXY, neumannXZ, neumannYZ, neumannX, neumannY, neumannZ], & description="Directions in which homogeneous Neumann conditions are imposed. In the remaining directions "// & "periodic conditions will be enforced. Having specified MIXED or NEUMANN as BOUNDARY_CONDITIONS, "// & "the keyword is meant to be used to combine periodic and homogeneous Neumann conditions at the "// & @@ -668,7 +668,7 @@ CONTAINS CALL keyword_create( & keyword, __LOCATION__, name="DIELECTRIC_FUNCTION_TYPE", & enum_c_vals=s2a('density_dependent', 'spatially_dependent', 'spatially_rho_dependent'), & - enum_i_vals=(/rho_dependent, spatially_dependent, spatially_rho_dependent/), & + enum_i_vals=[rho_dependent, spatially_dependent, spatially_rho_dependent], & enum_desc=s2a("Dielectric constant as a function of the electron density "// & "as e.g. proposed within the SCCS model.", & "Various regions with different dielectric constants.", & @@ -700,8 +700,8 @@ CONTAINS CALL keyword_create( & keyword, __LOCATION__, name="DERIVATIVE_METHOD", & enum_c_vals=s2a('fft', 'fft_use_deps', 'fft_use_drho', 'cd3', 'cd5', 'cd7'), & - enum_i_vals=(/derivative_fft, derivative_fft_use_deps, derivative_fft_use_drho, & - derivative_cd3, derivative_cd5, derivative_cd7/), & + enum_i_vals=[derivative_fft, derivative_fft_use_deps, derivative_fft_use_drho, & + derivative_cd3, derivative_cd5, derivative_cd7], & enum_desc=s2a("FFT based deriv of epsilon, without correction (high cutoff needed).", & "FFT based deriv of epsilon, with correction using gradient of epsilon (high cutoff needed).", & "FFT based deriv of epsilon, with correction using gradient of rho (high cutoff needed).", & @@ -924,7 +924,7 @@ CONTAINS CALL keyword_create(keyword, __LOCATION__, name="PARALLEL_PLANE", & enum_c_vals=s2a('XY', 'YZ', 'XZ'), & - enum_i_vals=(/xy_plane, yz_plane, xz_plane/), & + enum_i_vals=[xy_plane, yz_plane, xz_plane], & description="The coordinate plane that the region is parallel to.", & usage="PARALLEL_PLANE ", & type_of_var=enum_t) @@ -963,7 +963,7 @@ CONTAINS description="The number of partitions in the directions of the unit vectors generating the "// & "corresponding PARALLEL_PLANE (e1, e2 or e3) for tiling the rectangluar region.", & usage="N_PRTN ", & - n_var=2, default_i_vals=(/1, 1/)) + n_var=2, default_i_vals=[1, 1]) CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) @@ -1058,7 +1058,7 @@ CONTAINS description="The number of partitions along the edges for tiling the rectangular region. If the edges "// & "have different lengths, from the two given values, the larger one will be assigned to the longer edge.", & usage="N_PRTN ", & - n_var=2, default_i_vals=(/1, 1/)) + n_var=2, default_i_vals=[1, 1]) CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) @@ -1121,7 +1121,7 @@ CONTAINS CALL keyword_create(keyword, __LOCATION__, name="PARALLEL_AXIS", & enum_c_vals=s2a('X', 'Y', 'Z'), & - enum_i_vals=(/x_axis, y_axis, z_axis/), & + enum_i_vals=[x_axis, y_axis, z_axis], & description="The coordinate axis that the cylindrical region extends along.", & usage="PARALLEL_AXIS ", & type_of_var=enum_t) @@ -1158,7 +1158,7 @@ CONTAINS CALL keyword_create(keyword, __LOCATION__, name="APX_TYPE", & enum_c_vals=s2a('CIRCUMSCRIBED', 'INSCRIBED'), & - enum_i_vals=(/CIRCUMSCRIBED, INSCRIBED/), & + enum_i_vals=[CIRCUMSCRIBED, INSCRIBED], & description="Specifies the type of the n-gonal prism approximating the cylinder.", & usage="APX_TYPE ", default_i_val=CIRCUMSCRIBED) CALL section_add_keyword(section, keyword) @@ -1169,7 +1169,7 @@ CONTAINS description="The number of partitions along the face edges of the prism for tiling. If the edges "// & "have different lengths, from the two given values, the larger one will be assigned to the longer edge.", & usage="N_PRTN ", & - n_var=2, default_i_vals=(/1, 1/)) + n_var=2, default_i_vals=[1, 1]) CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) @@ -1263,7 +1263,7 @@ CONTAINS CALL keyword_create(keyword, __LOCATION__, name="N_PRTN", & description="The number of partitions in the x, y and z directions for partitioning the cuboid.", & usage="N_PRTN ", & - n_var=3, default_i_vals=(/1, 1, 1/)) + n_var=3, default_i_vals=[1, 1, 1]) CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) diff --git a/src/input_cp2k_print_dft.F b/src/input_cp2k_print_dft.F index cc00c3a4ba..f5770562ca 100644 --- a/src/input_cp2k_print_dft.F +++ b/src/input_cp2k_print_dft.F @@ -585,7 +585,7 @@ CONTAINS repeats=.FALSE., & n_var=2, & type_of_var=integer_t, & - default_i_vals=(/0, 0/), & + default_i_vals=[0, 0], & usage="MO_INDEX_RANGE 10 15") CALL section_add_keyword(print_key, keyword) CALL keyword_release(keyword) @@ -608,7 +608,7 @@ CONTAINS enum_desc=s2a( & "Cartesian Gaussian orbitals. Use with caution", & "Spherical Gaussian orbitals. Incompatible with VMD"), & - enum_i_vals=(/gto_cartesian, gto_spherical/)) + enum_i_vals=[gto_cartesian, gto_spherical]) CALL section_add_keyword(print_key, keyword) CALL keyword_release(keyword) CALL section_add_subsection(section, print_key) @@ -707,7 +707,7 @@ CONTAINS description="The stride (X,Y,Z) used to write the cube file "// & "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// & " 1 number valid for all components.", & - usage="STRIDE 2 2 2", n_var=-1, default_i_vals=(/2, 2, 2/), type_of_var=integer_t) + usage="STRIDE 2 2 2", n_var=-1, default_i_vals=[2, 2, 2], type_of_var=integer_t) CALL section_add_keyword(print_key, keyword) CALL keyword_release(keyword) @@ -729,9 +729,9 @@ CONTAINS "like spikes due to the finite and thus "// & "truncated g vector", & "Print only the soft density"), & - enum_i_vals=(/e_dens_total_hard_approx, & - e_dens_total_density, & - e_dens_soft_density/), & + enum_i_vals=[e_dens_total_hard_approx, & + e_dens_total_density, & + e_dens_soft_density], & default_i_val=e_dens_total_hard_approx) CALL section_add_keyword(print_key, keyword) CALL keyword_release(keyword) @@ -777,7 +777,7 @@ CONTAINS description="The stride (X,Y,Z) used to write the cube file "// & "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// & " 1 number valid for all components.", & - usage="STRIDE 2 2 2", n_var=-1, default_i_vals=(/2, 2, 2/), type_of_var=integer_t) + usage="STRIDE 2 2 2", n_var=-1, default_i_vals=[2, 2, 2], type_of_var=integer_t) CALL section_add_keyword(print_key, keyword) CALL keyword_release(keyword) @@ -800,7 +800,7 @@ CONTAINS description="The stride (X,Y,Z) used to write the cube file "// & "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// & " 1 number valid for all components.", & - usage="STRIDE 2 2 2", n_var=-1, default_i_vals=(/2, 2, 2/), type_of_var=integer_t) + usage="STRIDE 2 2 2", n_var=-1, default_i_vals=[2, 2, 2], type_of_var=integer_t) CALL section_add_keyword(print_key, keyword) CALL keyword_release(keyword) CALL keyword_create(keyword, __LOCATION__, name="APPEND", & @@ -820,7 +820,7 @@ CONTAINS description="The stride (X,Y,Z) used to write the cube file "// & "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// & " 1 number valid for all components.", & - usage="STRIDE 2 2 2", n_var=-1, default_i_vals=(/2, 2, 2/), type_of_var=integer_t) + usage="STRIDE 2 2 2", n_var=-1, default_i_vals=[2, 2, 2], type_of_var=integer_t) CALL section_add_keyword(print_key, keyword) CALL keyword_release(keyword) CALL keyword_create(keyword, __LOCATION__, name="APPEND", & @@ -839,7 +839,7 @@ CONTAINS " (via LibBQB see )."// & " Currently does not work with changing cell vector (NpT ensemble).", & print_level=debug_print_level + 1, filename="", & - citations=(/Brehm2018/)) + citations=[Brehm2018]) CALL keyword_create(keyword, __LOCATION__, name="SKIP_FIRST", & description="Skips the first step of a MD run (avoids duplicate step if restarted).", & @@ -891,7 +891,7 @@ CONTAINS enum_c_vals=s2a("OFF", "QUICK", "NORMAL", "PATIENT", "EXHAUSTIVE"), & enum_desc=s2a("No optimization (use defaults)", "Quick optimization", & "Standard optimization", "Precise optimization", "Exhaustive optimization"), & - enum_i_vals=(/bqb_opt_off, bqb_opt_quick, bqb_opt_normal, bqb_opt_patient, bqb_opt_exhaustive/)) + enum_i_vals=[bqb_opt_off, bqb_opt_quick, bqb_opt_normal, bqb_opt_patient, bqb_opt_exhaustive]) CALL section_add_keyword(print_key, keyword) CALL keyword_release(keyword) @@ -918,7 +918,7 @@ CONTAINS description="The stride (X,Y,Z) used to write the cube file "// & "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// & " 1 number valid for all components.", & - usage="STRIDE 2 2 2", n_var=-1, default_i_vals=(/2, 2, 2/), type_of_var=integer_t) + usage="STRIDE 2 2 2", n_var=-1, default_i_vals=[2, 2, 2], type_of_var=integer_t) CALL section_add_keyword(print_key, keyword) CALL keyword_release(keyword) CALL keyword_create(keyword, __LOCATION__, name="APPEND", & @@ -939,7 +939,7 @@ CONTAINS description="The stride (X,Y,Z) used to write the cube file "// & "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// & " 1 number valid for all components.", & - usage="STRIDE 2 2 2", n_var=-1, default_i_vals=(/2, 2, 2/), type_of_var=integer_t) + usage="STRIDE 2 2 2", n_var=-1, default_i_vals=[2, 2, 2], type_of_var=integer_t) CALL section_add_keyword(print_key, keyword) CALL keyword_release(keyword) CALL keyword_create(keyword, __LOCATION__, name="APPEND", & @@ -961,7 +961,7 @@ CONTAINS description="The stride (X,Y,Z) used to write the cube file "// & "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// & " 1 number valid for all components.", & - usage="STRIDE 2 2 2", n_var=-1, default_i_vals=(/2, 2, 2/), type_of_var=integer_t) + usage="STRIDE 2 2 2", n_var=-1, default_i_vals=[2, 2, 2], type_of_var=integer_t) CALL section_add_keyword(print_key, keyword) CALL keyword_release(keyword) CALL keyword_create(keyword, __LOCATION__, name="APPEND", & @@ -992,7 +992,7 @@ CONTAINS description="The stride (X,Y,Z) used to write the cube file "// & "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// & " 1 number valid for all components.", & - usage="STRIDE 2 2 2", n_var=-1, default_i_vals=(/2, 2, 2/), type_of_var=integer_t) + usage="STRIDE 2 2 2", n_var=-1, default_i_vals=[2, 2, 2], type_of_var=integer_t) CALL section_add_keyword(print_key, keyword) CALL keyword_release(keyword) CALL keyword_create(keyword, __LOCATION__, name="APPEND", & @@ -1013,7 +1013,7 @@ CONTAINS description="The stride (X,Y,Z) used to write the cube file "// & "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// & " 1 number valid for all components.", & - usage="STRIDE 2 2 2", n_var=-1, default_i_vals=(/2, 2, 2/), type_of_var=integer_t) + usage="STRIDE 2 2 2", n_var=-1, default_i_vals=[2, 2, 2], type_of_var=integer_t) CALL section_add_keyword(print_key, keyword) CALL keyword_release(keyword) CALL keyword_create(keyword, __LOCATION__, name="APPEND", & @@ -1101,10 +1101,10 @@ CONTAINS "Use Center of Atomic Charges", & "Use User Defined Point (Keyword:REF_POINT)", & "Use Origin of Coordinate System"), & - enum_i_vals=(/use_mom_ref_com, & - use_mom_ref_coac, & - use_mom_ref_user, & - use_mom_ref_zero/), & + enum_i_vals=[use_mom_ref_com, & + use_mom_ref_coac, & + use_mom_ref_user, & + use_mom_ref_zero], & default_i_val=use_mom_ref_zero) CALL section_add_keyword(print_key, keyword) CALL keyword_release(keyword) @@ -1113,7 +1113,7 @@ CONTAINS description="Fixed second reference point for the calculations of the electrostatic moment.", & usage="REFERENCE_POINT_2 x y z", & repeats=.FALSE., & - n_var=3, default_r_vals=(/0._dp, 0._dp, 0._dp/), & + n_var=3, default_r_vals=[0._dp, 0._dp, 0._dp], & type_of_var=real_t, & unit_str='bohr') CALL section_add_keyword(print_key, keyword) @@ -1201,7 +1201,7 @@ CONTAINS enum_c_vals=s2a("GAUSSIAN", "DENSITY"), & enum_desc=s2a("Single Gaussian with Colvalent radius", & "Atomic density expanded in multiple Gaussians"), & - enum_i_vals=(/shape_function_gaussian, shape_function_density/)) + enum_i_vals=[shape_function_gaussian, shape_function_density]) CALL section_add_keyword(print_key, keyword) CALL keyword_release(keyword) CALL keyword_create(keyword, __LOCATION__, name="REFERENCE_CHARGE", & @@ -1210,7 +1210,7 @@ CONTAINS default_i_val=ref_charge_atomic, & enum_c_vals=s2a("ATOMIC", "MULLIKEN"), & enum_desc=s2a("Use atomic core charges", "Calculate Mulliken charges"), & - enum_i_vals=(/ref_charge_atomic, ref_charge_mulliken/)) + enum_i_vals=[ref_charge_atomic, ref_charge_mulliken]) CALL section_add_keyword(print_key, keyword) CALL keyword_release(keyword) CALL keyword_create(keyword, __LOCATION__, name="USER_RADIUS", & @@ -1235,7 +1235,7 @@ CONTAINS description="Controls the printing of the EEQ charges", & print_level=debug_print_level, filename="__STD_OUT__", & common_iter_levels=1, & - citations=(/Pracht2019, Caldeweyher2019, Caldeweyher2020/)) + citations=[Pracht2019, Caldeweyher2019, Caldeweyher2020]) CALL section_add_subsection(section, print_key) CALL section_release(print_key) @@ -1244,7 +1244,7 @@ CONTAINS description="Controls the printing of the MAO (modified atomic orbital) analysis", & print_level=debug_print_level, filename="__STD_OUT__", & common_iter_levels=1, & - citations=(/Heinzmann1976, Ehrhardt1985/)) + citations=[Heinzmann1976, Ehrhardt1985]) CALL keyword_create(keyword, __LOCATION__, name="EPS_FILTER", & description="Threshold for matrix elements in MAO determination.", & usage="EPS_FILTER reps", repeats=.FALSE., n_var=1, & @@ -1258,7 +1258,7 @@ CONTAINS enum_c_vals=s2a("ORBITAL", "PRIMITIVE", "EXTERNAL"), & enum_desc=s2a("Use standard orbital basis set", "Construct basis from primitives of the orbital basis", & "Read external basis (MAO)"), & - enum_i_vals=(/mao_basis_orb, mao_basis_prim, mao_basis_ext/)) + enum_i_vals=[mao_basis_orb, mao_basis_prim, mao_basis_ext]) CALL section_add_keyword(print_key, keyword) CALL keyword_release(keyword) CALL keyword_create(keyword, __LOCATION__, name="PRINT_BASIS", & @@ -1317,7 +1317,7 @@ CONTAINS description="Controls the printing of the minimal localized basis analysis", & print_level=debug_print_level, filename="__STD_OUT__", & common_iter_levels=1, & - citations=(/Lu2004/)) + citations=[Lu2004]) CALL keyword_create(keyword, __LOCATION__, name="EPS_FILTER", & description="Threshold for matrix elements in basis determination.", & usage="EPS_FILTER reps", repeats=.FALSE., n_var=1, & @@ -1345,7 +1345,7 @@ CONTAINS description="The stride (X,Y,Z) used to write the cube file "// & "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// & " 1 number valid for all components.", & - usage="STRIDE 2 2 2", n_var=-1, default_i_vals=(/2, 2, 2/), type_of_var=integer_t) + usage="STRIDE 2 2 2", n_var=-1, default_i_vals=[2, 2, 2], type_of_var=integer_t) CALL section_add_keyword(sub_print_key, keyword) CALL keyword_release(keyword) CALL keyword_create(keyword, __LOCATION__, name="ATOM_LIST", & @@ -1376,7 +1376,7 @@ CONTAINS enum_desc=s2a( & "Cartesian Gaussian orbitals. Use with caution", & "Spherical Gaussian orbitals. Incompatible with VMD"), & - enum_i_vals=(/gto_cartesian, gto_spherical/)) + enum_i_vals=[gto_cartesian, gto_spherical]) CALL section_add_keyword(sub_print_key, keyword) CALL keyword_release(keyword) CALL section_add_subsection(print_key, sub_print_key) @@ -1390,7 +1390,7 @@ CONTAINS description="Controls energy decomposition analysis", & print_level=debug_print_level, filename="__STD_OUT__", & common_iter_levels=1, & - citations=(/Eriksen2020/)) + citations=[Eriksen2020]) CALL keyword_create(keyword, __LOCATION__, name="REFERENCE_ORB_CANONICAL", & description="Use reference orbitals in canonical form.", & usage="REFERENCE_ORB_CANONICAL {logical}", repeats=.FALSE., n_var=1, & @@ -1425,7 +1425,7 @@ CONTAINS description="Controls the printing of the IAO (intrinsic atomic orbital) analysis", & print_level=debug_print_level, filename="__STD_OUT__", & common_iter_levels=1, & - citations=(/Knizia2013/)) + citations=[Knizia2013]) CALL keyword_create(keyword, __LOCATION__, name="EPS_SVD", & description="Threshold for matrix inversion eigenvalues.", & usage="EPS_SVD reps", repeats=.FALSE., n_var=1, & @@ -1462,7 +1462,7 @@ CONTAINS enum_desc=s2a( & "Cartesian Gaussian orbitals. Use with caution", & "Spherical Gaussian orbitals. Incompatible with VMD"), & - enum_i_vals=(/gto_cartesian, gto_spherical/)) + enum_i_vals=[gto_cartesian, gto_spherical]) CALL section_add_keyword(sub_print_key, keyword) CALL keyword_release(keyword) CALL section_add_subsection(print_key, sub_print_key) @@ -1478,7 +1478,7 @@ CONTAINS description="The stride (X,Y,Z) used to write the cube file "// & "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// & " 1 number valid for all components.", & - usage="STRIDE 2 2 2", n_var=-1, default_i_vals=(/2, 2, 2/), type_of_var=integer_t) + usage="STRIDE 2 2 2", n_var=-1, default_i_vals=[2, 2, 2], type_of_var=integer_t) CALL section_add_keyword(sub_print_key, keyword) CALL keyword_release(keyword) CALL keyword_create(keyword, __LOCATION__, name="APPEND", & @@ -1529,7 +1529,7 @@ CONTAINS CALL keyword_create(keyword, __LOCATION__, name="LOCALIZATION_OPERATOR", & description="Operator to be optimized for orbital localization", & enum_c_vals=s2a("PIPEK_MEZEY", "PIPEK_MEZEY_4", "L1NORM"), & - enum_i_vals=(/do_iaoloc_pm2, do_iaoloc_pm4, do_iaoloc_l1/), & + enum_i_vals=[do_iaoloc_pm2, do_iaoloc_pm4, do_iaoloc_l1], & enum_desc=s2a("Use Pipek-Mezey operator (order 2)", & "Use Pipek-Mezey operator (order 4)", & "Use L1 norm"), & @@ -1539,7 +1539,7 @@ CONTAINS CALL keyword_create(keyword, __LOCATION__, name="ENERGY_LOCALIZATION_FUNCTION", & description="Function for energy localization: f(e_i), e_i orbital energy", & enum_c_vals=s2a("NONE", "ENERGY", "OCCUPATION"), & - enum_i_vals=(/do_iaoloc_enone, do_iaoloc_energy, do_iaoloc_occ/), & + enum_i_vals=[do_iaoloc_enone, do_iaoloc_energy, do_iaoloc_occ], & enum_desc=s2a("Don't use energy localization.", & "Use orbital energies for localization.", & "Use occupation numbers for localization."), & @@ -1586,7 +1586,7 @@ CONTAINS enum_desc=s2a( & "Cartesian Gaussian orbitals. Use with caution", & "Spherical Gaussian orbitals. Incompatible with VMD"), & - enum_i_vals=(/gto_cartesian, gto_spherical/)) + enum_i_vals=[gto_cartesian, gto_spherical]) CALL section_add_keyword(subsection, keyword) CALL keyword_release(keyword) CALL section_add_subsection(sub_print_key, subsection) @@ -1602,7 +1602,7 @@ CONTAINS description="The stride (X,Y,Z) used to write the cube file "// & "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// & " 1 number valid for all components.", & - usage="STRIDE 2 2 2", n_var=-1, default_i_vals=(/2, 2, 2/), type_of_var=integer_t) + usage="STRIDE 2 2 2", n_var=-1, default_i_vals=[2, 2, 2], type_of_var=integer_t) CALL section_add_keyword(subsection, keyword) CALL keyword_release(keyword) CALL keyword_create(keyword, __LOCATION__, name="APPEND", & @@ -1635,7 +1635,7 @@ CONTAINS "Careful, the orbitals in rtp/emd are not actually eigenstates of the Hamiltonian. "// & "Assumes absence of spin polarization (so far).", & print_level=high_print_level, common_iter_levels=3, & - each_iter_names=s2a("MD"), each_iter_values=(/100/), & + each_iter_names=s2a("MD"), each_iter_values=[100], & add_last=add_last_numeric, filename="energy-windows") CALL keyword_create(keyword, __LOCATION__, name="N_WINDOWS", & description="The number of energy windows.", & @@ -1672,7 +1672,7 @@ CONTAINS description="The stride (X,Y,Z) used to write the energy windows cube files (if enabled) "// & "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// & " 1 number valid for all components.", & - usage="STRIDE 2 2 2", n_var=-1, default_i_vals=(/2, 2, 2/), type_of_var=integer_t) + usage="STRIDE 2 2 2", n_var=-1, default_i_vals=[2, 2, 2], type_of_var=integer_t) CALL section_add_keyword(print_key, keyword) CALL keyword_release(keyword) CALL section_add_subsection(section, print_key) @@ -1776,11 +1776,11 @@ CONTAINS "diffraction spectrum", & print_level=debug_print_level, & filename="", & - citations=(/Krack2000, Krack2002/)) + citations=[Krack2000, Krack2002]) CALL keyword_create( & keyword, __LOCATION__, & name="Q_MAX", & - variants=(/"Q_MAXIMUM"/), & + variants=["Q_MAXIMUM"], & description="Maximum Q value calculated for the spectrum", & usage="Q_MAX {real}", & repeats=.FALSE., & @@ -1815,7 +1815,7 @@ CONTAINS description="Use a G-space smoothing function", & usage="GSPACE_SMOOTHING cutoff {real}, width {real}", & repeats=.FALSE., & - n_var=2, default_r_vals=(/-1._dp, -1._dp/), & + n_var=2, default_r_vals=[-1._dp, -1._dp], & type_of_var=real_t) CALL section_add_keyword(print_key, keyword) CALL keyword_release(keyword) @@ -1877,8 +1877,8 @@ CONTAINS print_level=high_print_level, & filename="__STD_OUT__", & each_iter_names=s2a("QS_SCF"), & - each_iter_values=(/0/), & - citations=(/Dudarev1997, Dudarev1998/)) + each_iter_values=[0], & + citations=[Dudarev1997, Dudarev1998]) CALL section_add_subsection(section, print_key) CALL section_release(print_key) @@ -1909,8 +1909,8 @@ CONTAINS print_level=high_print_level, & filename="__STD_OUT__", & each_iter_names=s2a("QS_SCF"), & - each_iter_values=(/0/), & - citations=(/Fattebert2002, Andreussi2012, Yin2017/)) + each_iter_values=[0], & + citations=[Fattebert2002, Andreussi2012, Yin2017]) NULLIFY (sub_print_key) @@ -1922,13 +1922,13 @@ CONTAINS print_level=debug_print_level, & filename="", & each_iter_names=s2a("QS_SCF"), & - each_iter_values=(/0/)) + each_iter_values=[0]) CALL keyword_create(keyword, __LOCATION__, name="STRIDE", & description="The stride (X,Y,Z) used to write the cube file "// & "(larger values result in smaller cube files). You can provide 3 "// & "numbers (for X,Y,Z) or 1 number valid for all components.", & n_var=-1, & - default_i_vals=(/2, 2, 2/), & + default_i_vals=[2, 2, 2], & type_of_var=integer_t, & repeats=.FALSE.) CALL section_add_keyword(sub_print_key, keyword) @@ -1952,14 +1952,14 @@ CONTAINS print_level=debug_print_level, & filename="", & each_iter_names=s2a("QS_SCF"), & - each_iter_values=(/0/), & - citations=(/Fattebert2002, Andreussi2012, Yin2017/)) + each_iter_values=[0], & + citations=[Fattebert2002, Andreussi2012, Yin2017]) CALL keyword_create(keyword, __LOCATION__, name="STRIDE", & description="The stride (X,Y,Z) used to write the cube file "// & "(larger values result in smaller cube files). You can provide 3 "// & "numbers (for X,Y,Z) or 1 number valid for all components.", & n_var=-1, & - default_i_vals=(/2, 2, 2/), & + default_i_vals=[2, 2, 2], & type_of_var=integer_t, & repeats=.FALSE.) CALL section_add_keyword(sub_print_key, keyword) @@ -1981,14 +1981,14 @@ CONTAINS print_level=debug_print_level, & filename="", & each_iter_names=s2a("QS_SCF"), & - each_iter_values=(/0/), & - citations=(/Fattebert2002, Andreussi2012, Yin2017/)) + each_iter_values=[0], & + citations=[Fattebert2002, Andreussi2012, Yin2017]) CALL keyword_create(keyword, __LOCATION__, name="STRIDE", & description="The stride (X,Y,Z) used to write the cube file "// & "(larger values result in smaller cube files). You can provide 3 "// & "numbers (for X,Y,Z) or 1 number valid for all components.", & n_var=-1, & - default_i_vals=(/2, 2, 2/), & + default_i_vals=[2, 2, 2], & type_of_var=integer_t, & repeats=.FALSE.) CALL section_add_keyword(sub_print_key, keyword) @@ -2011,14 +2011,14 @@ CONTAINS print_level=debug_print_level, & filename="", & each_iter_names=s2a("QS_SCF"), & - each_iter_values=(/0/), & - citations=(/Fattebert2002, Andreussi2012, Yin2017/)) + each_iter_values=[0], & + citations=[Fattebert2002, Andreussi2012, Yin2017]) CALL keyword_create(keyword, __LOCATION__, name="STRIDE", & description="The stride (X,Y,Z) used to write the cube file "// & "(larger values result in smaller cube files). You can provide 3 "// & "numbers (for X,Y,Z) or 1 number valid for all components.", & n_var=-1, & - default_i_vals=(/2, 2, 2/), & + default_i_vals=[2, 2, 2], & type_of_var=integer_t, & repeats=.FALSE.) CALL section_add_keyword(sub_print_key, keyword) @@ -2041,14 +2041,14 @@ CONTAINS print_level=debug_print_level, & filename="", & each_iter_names=s2a("QS_SCF"), & - each_iter_values=(/0/), & - citations=(/Fattebert2002, Andreussi2012, Yin2017/)) + each_iter_values=[0], & + citations=[Fattebert2002, Andreussi2012, Yin2017]) CALL keyword_create(keyword, __LOCATION__, name="STRIDE", & description="The stride (X,Y,Z) used to write the cube file "// & "(larger values result in smaller cube files). You can provide 3 "// & "numbers (for X,Y,Z) or 1 number valid for all components.", & n_var=-1, & - default_i_vals=(/2, 2, 2/), & + default_i_vals=[2, 2, 2], & type_of_var=integer_t, & repeats=.FALSE.) CALL section_add_keyword(sub_print_key, keyword) @@ -2093,7 +2093,7 @@ CONTAINS CALL keyword_release(keyword) CALL keyword_create(keyword, __LOCATION__, name="ADDED_MOS", & - variants=(/"ADDED_BANDS"/), & + variants=["ADDED_BANDS"], & description="Number of MOs/Bands added to the Band Structure calculation.", & default_i_val=0) CALL section_add_keyword(section, keyword) @@ -2127,7 +2127,7 @@ CONTAINS description="The stride (X,Y,Z) used to write the cube file "// & "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// & " 1 number valid for all components.", & - usage="STRIDE 2 2 2", n_var=-1, default_i_vals=(/2, 2, 2/), type_of_var=integer_t) + usage="STRIDE 2 2 2", n_var=-1, default_i_vals=[2, 2, 2], type_of_var=integer_t) CALL section_add_keyword(print_key, keyword) CALL keyword_release(keyword) @@ -2208,7 +2208,7 @@ CONTAINS CALL keyword_create(keyword, __LOCATION__, name="MP_GRID", & description="Specify a Monkhorst-Pack grid with which to compute the density of states. "// & "Works only for a k-point calculation", & - usage="MP_GRID {integer} {integer} {integer}", default_i_vals=(/-1/), & + usage="MP_GRID {integer} {integer} {integer}", default_i_vals=[-1], & n_var=3, type_of_var=integer_t) CALL section_add_keyword(print_key, keyword) CALL keyword_release(keyword) @@ -2255,7 +2255,7 @@ CONTAINS CALL section_add_keyword(print_key, keyword) CALL keyword_release(keyword) CALL keyword_create(keyword, __LOCATION__, name="OUT_EACH_STATE", & - variants=(/"OUT_EACH_MO"/), & + variants=["OUT_EACH_MO"], & description="Output on the status of the calculation every OUT_EACH_MO states. If -1 no output", & usage="OUT_EACH_STATE integer", default_i_val=-1) CALL section_add_keyword(print_key, keyword) @@ -2350,12 +2350,12 @@ CONTAINS CALL keyword_create(keyword, __LOCATION__, name="MP_GRID", & description="The dimensions of the Monkhorst-Pack k-point grid. ", & - usage="MP_GRID 6 6 6", n_var=-1, default_i_vals=(/10, 10, 10/), type_of_var=integer_t) + usage="MP_GRID 6 6 6", n_var=-1, default_i_vals=[10, 10, 10], type_of_var=integer_t) CALL section_add_keyword(print_key, keyword) CALL keyword_release(keyword) CALL keyword_create(keyword, __LOCATION__, name="ADDED_MOS", & - variants=(/"ADDED_BANDS"/), & + variants=["ADDED_BANDS"], & description="Number of MOs/Bands added to the Band Structure calculation.", & default_i_val=0) CALL section_add_keyword(print_key, keyword) @@ -2395,7 +2395,7 @@ CONTAINS description="The stride (X,Y,Z) used to write the cube file "// & "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// & " 1 number valid for all components.", & - usage="STRIDE 2 2 2", n_var=-1, default_i_vals=(/2, 2, 2/), type_of_var=integer_t) + usage="STRIDE 2 2 2", n_var=-1, default_i_vals=[2, 2, 2], type_of_var=integer_t) CALL section_add_keyword(print_key, keyword) CALL keyword_release(keyword) @@ -2414,7 +2414,7 @@ CONTAINS "While positive values sum states in the range [EF,EF+bias[. "// & "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') + n_var=-1, type_of_var=real_t, default_r_vals=[0.0_dp], unit_str='eV') CALL section_add_keyword(print_key, keyword) CALL keyword_release(keyword) @@ -2424,7 +2424,7 @@ CONTAINS default_i_val=orb_s, & usage="TH_TORB s dz2", & enum_c_vals=s2a("S", "PX", "PY", "PZ", "DXY", "DYZ", "DZX", "DX2", "DY2", "DZ2"), & - enum_i_vals=(/orb_s, orb_px, orb_py, orb_pz, orb_dxy, orb_dyz, orb_dzx, orb_dx2, orb_dy2, orb_dz2/), & + enum_i_vals=[orb_s, orb_px, orb_py, orb_pz, orb_dxy, orb_dyz, orb_dzx, orb_dx2, orb_dy2, orb_dz2], & enum_desc=s2a("s orbital", "px orbital", "py orbital", "pz orbital", & "dxy orbital", "dyz orbital", "dzx orbital", "x^2 orbital", "y^2 orbital", "z^2 orbital")) CALL section_add_keyword(print_key, keyword) @@ -2515,7 +2515,7 @@ CONTAINS CALL keyword_create(keyword, __LOCATION__, name="RESULT_SPIN_INDEX", & description="Spin of the MO (y) to be modified.", & enum_c_vals=s2a("Alpha", "Beta"), & - enum_i_vals=(/1, 2/), & ! direct index in array + enum_i_vals=[1, 2], & ! direct index in array default_i_val=1, & enum_desc=s2a("Majority spin", "Minority spin")) CALL section_add_keyword(subsection, keyword) @@ -2551,7 +2551,7 @@ CONTAINS CALL keyword_create(keyword, __LOCATION__, name="ORIG_SPIN_INDEX", & description="Spin of the MO (x) to be modified.", & enum_c_vals=s2a("Alpha", "Beta"), & - enum_i_vals=(/1, 2/), & ! direct index in array + enum_i_vals=[1, 2], & ! direct index in array default_i_val=1, & enum_desc=s2a("Majority spin", "Minority spin")) CALL section_add_keyword(subsection, keyword) @@ -2575,7 +2575,7 @@ CONTAINS "posteriori of the SCF by request of the user. E.g. by specifying print%mo_cubes%nlumo. ", & "The orginal MO is from an external .wfn file. Use the keyword "// & "ORIG_EXT_FILE_NAME to define its name."), & - enum_i_vals=(/wfn_mix_orig_occ, wfn_mix_orig_virtual, wfn_mix_orig_external/)) + enum_i_vals=[wfn_mix_orig_occ, wfn_mix_orig_virtual, wfn_mix_orig_external]) CALL section_add_keyword(subsection, keyword) CALL keyword_release(keyword) @@ -2613,7 +2613,7 @@ CONTAINS CALL section_create(section, __LOCATION__, name="IMPLICIT_PSOLVER", & description="Controls printing of cube files for data from the implicit "// & "(generalized) Poisson solver.", & - citations=(/BaniHashemian2016/), & + citations=[BaniHashemian2016], & n_keywords=0, n_subsections=3, repeats=.FALSE.) NULLIFY (keyword, print_key) @@ -2628,7 +2628,7 @@ CONTAINS description="The stride (X,Y,Z) used to write the cube file "// & "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// & " 1 number valid for all components.", & - usage="STRIDE 2 2 2", n_var=-1, default_i_vals=(/2, 2, 2/), type_of_var=integer_t) + usage="STRIDE 2 2 2", n_var=-1, default_i_vals=[2, 2, 2], type_of_var=integer_t) CALL section_add_keyword(print_key, keyword) CALL keyword_release(keyword) CALL keyword_create(keyword, __LOCATION__, name="APPEND", & @@ -2662,7 +2662,7 @@ CONTAINS description="The stride (X,Y,Z) used to write the cube file "// & "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// & " 1 number valid for all components.", & - usage="STRIDE 2 2 2", n_var=-1, default_i_vals=(/2, 2, 2/), type_of_var=integer_t) + usage="STRIDE 2 2 2", n_var=-1, default_i_vals=[2, 2, 2], type_of_var=integer_t) CALL section_add_keyword(print_key, keyword) CALL keyword_release(keyword) CALL keyword_create(keyword, __LOCATION__, name="APPEND", & @@ -2684,7 +2684,7 @@ CONTAINS description="The stride (X,Y,Z) used to write the cube file "// & "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// & " 1 number valid for all components.", & - usage="STRIDE 2 2 2", n_var=-1, default_i_vals=(/2, 2, 2/), type_of_var=integer_t) + usage="STRIDE 2 2 2", n_var=-1, default_i_vals=[2, 2, 2], type_of_var=integer_t) CALL section_add_keyword(print_key, keyword) CALL keyword_release(keyword) CALL keyword_create(keyword, __LOCATION__, name="APPEND", & @@ -2723,8 +2723,8 @@ CONTAINS default_i_val=precond_spl3_aint, & enum_c_vals=s2a("copy", "spl3_nopbc_aint1", "spl3_nopbc_precond1", & "spl3_nopbc_aint2", "spl3_nopbc_precond2", "spl3_nopbc_precond3"), & - enum_i_vals=(/no_precond, precond_spl3_aint, precond_spl3_1, & - precond_spl3_aint2, precond_spl3_2, precond_spl3_3/)) + enum_i_vals=[no_precond, precond_spl3_aint, precond_spl3_1, & + precond_spl3_aint2, precond_spl3_2, precond_spl3_3]) CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) @@ -2735,8 +2735,8 @@ CONTAINS default_i_val=precond_spl3_3, & enum_c_vals=s2a("copy", "spl3_nopbc_aint1", "spl3_nopbc_precond1", & "spl3_nopbc_aint2", "spl3_nopbc_precond2", "spl3_nopbc_precond3"), & - enum_i_vals=(/no_precond, precond_spl3_aint, precond_spl3_1, & - precond_spl3_aint2, precond_spl3_2, precond_spl3_3/)) + enum_i_vals=[no_precond, precond_spl3_aint, precond_spl3_1, & + precond_spl3_aint2, precond_spl3_2, precond_spl3_3]) CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) @@ -2753,7 +2753,7 @@ CONTAINS CALL keyword_release(keyword) CALL keyword_create(keyword, __LOCATION__, name="max_iter", & - variants=(/'maxiter'/), & + variants=['maxiter'], & description="the maximum number of iterations", & usage="max_iter 200", default_i_val=100) CALL section_add_keyword(section, keyword) @@ -2764,7 +2764,7 @@ CONTAINS description="if convergence information about the linear solver"// & " of the spline methods should be printed", & print_level=medium_print_level, each_iter_names=s2a("SPLINE_FIND_COEFFS"), & - each_iter_values=(/10/), filename="__STD_OUT__", & + each_iter_values=[10], filename="__STD_OUT__", & add_last=add_last_numeric) CALL section_add_subsection(section, print_key) CALL section_release(print_key) diff --git a/src/input_cp2k_projection_rtp.F b/src/input_cp2k_projection_rtp.F index 260e2185af..6bc0121d53 100644 --- a/src/input_cp2k_projection_rtp.F +++ b/src/input_cp2k_projection_rtp.F @@ -79,7 +79,7 @@ CONTAINS default_i_val=proj_mo_ref_scf, & enum_desc=s2a("The reference MO is from an SCF calculation.", & "The reference MO is from an XAS_TDP analysis."), & - enum_i_vals=(/proj_mo_ref_scf, proj_mo_ref_xas_tdp/)) + enum_i_vals=[proj_mo_ref_scf, proj_mo_ref_xas_tdp]) CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) @@ -101,7 +101,7 @@ CONTAINS "Set to -1 to project on all the MO available. "// & "One file will be generated per index defined.", & usage="REF_MO_INDEX 1 2", & - default_i_vals=(/1/), & + default_i_vals=[1], & n_var=-1, type_of_var=integer_t, repeats=.FALSE.) CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) @@ -141,7 +141,7 @@ CONTAINS description="Indexes of the time dependent MOs to project on the reference MOs. "// & "Set to -1 to project on all the TD MOs.", & usage="TD_MO_INDEX 1 2", & - default_i_vals=(/1/), & + default_i_vals=[1], & n_var=-1, type_of_var=integer_t, repeats=.FALSE.) 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 9a5601f381..a8bda6eeb1 100644 --- a/src/input_cp2k_properties_dft.F +++ b/src/input_cp2k_properties_dft.F @@ -119,7 +119,7 @@ CONTAINS description="Specifies the type of density used for the fitting", & usage="TYPE_OF_DENSITY (FULL|SPIN)", & enum_c_vals=s2a("FULL", "SPIN"), & - enum_i_vals=(/do_full_density, do_spin_density/), & + enum_i_vals=[do_full_density, do_spin_density], & enum_desc=s2a("Full density", "Spin density"), & default_i_val=do_full_density) CALL section_add_keyword(subsection, keyword) @@ -162,7 +162,7 @@ CONTAINS CALL section_create(section, __LOCATION__, name="RIXS", & description="Resonant Inelastic Xray Scattering using XAS_TDP and TDDFPT.", & n_keywords=1, n_subsections=3, repeats=.FALSE., & - citations=(/VazdaCruz2021/)) + citations=[VazdaCruz2021]) CALL create_tddfpt2_section(subsection) CALL section_add_subsection(section, subsection) @@ -230,7 +230,7 @@ CONTAINS CPASSERT(.NOT. ASSOCIATED(section)) CALL section_create(section, __LOCATION__, name="linres", & description=desc, n_keywords=5, n_subsections=2, repeats=.FALSE., & - citations=(/Putrino2000/)) + citations=[Putrino2000]) CALL keyword_create(keyword, __LOCATION__, name="EPS", & description="target accuracy for the convergence of the conjugate gradient.", & @@ -277,8 +277,8 @@ CONTAINS "use for very large systems.", & "Cholesky inversion of S, not as good as FULL_KINETIC, yet equally expensive.", & "skip preconditioning"), & - enum_i_vals=(/ot_precond_full_all, ot_precond_full_single_inverse, ot_precond_full_single, & - ot_precond_full_kinetic, ot_precond_s_inverse, ot_precond_none/)) + enum_i_vals=[ot_precond_full_all, ot_precond_full_single_inverse, ot_precond_full_single, & + ot_precond_full_kinetic, ot_precond_s_inverse, ot_precond_none]) CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) @@ -303,7 +303,7 @@ CONTAINS CALL keyword_release(keyword) CALL keyword_create(keyword, __LOCATION__, name="WFN_RESTART_FILE_NAME", & - variants=(/"RESTART_FILE_NAME"/), & + variants=["RESTART_FILE_NAME"], & description="Root of the file names where to read the response functions from "// & "which to restart the calculation of the linear response", & usage="WFN_RESTART_FILE_NAME ", & @@ -364,7 +364,7 @@ CONTAINS "employed only to restart the same type of LINRES calculation, "// & "i.e. with the same perturbation.", & print_level=low_print_level, common_iter_levels=3, each_iter_names=s2a("ITER"), & - add_last=add_last_numeric, each_iter_values=(/3/), filename="") + add_last=add_last_numeric, each_iter_values=[3], filename="") CALL section_add_subsection(subsection, print_key) CALL section_release(print_key) @@ -415,7 +415,7 @@ CONTAINS CALL keyword_release(keyword) CALL keyword_create(keyword, __LOCATION__, name="DISTRIBUTED_ORIGIN", & - variants=(/"DO_GAUGE"/), & + variants=["DO_GAUGE"], & description="Use the distributed origin (DO) gauge?", & usage="DISTRIBUTED_ORIGIN T", & default_l_val=.FALSE., lone_keyword_l_val=.TRUE.) @@ -431,8 +431,8 @@ CONTAINS "Use a common center (works only for an isolate molecule).", & "Use the atoms as center.", & "Boxing."), & - enum_i_vals=(/current_orb_center_wannier, current_orb_center_common, & - current_orb_center_atom, current_orb_center_box/)) + enum_i_vals=[current_orb_center_wannier, current_orb_center_common, & + current_orb_center_atom, current_orb_center_box]) CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) @@ -443,10 +443,10 @@ CONTAINS "Use Center of Atomic Charges", & "Use User-defined Point", & "Use Origin of Coordinate System"), & - enum_i_vals=(/use_mom_ref_com, & - use_mom_ref_coac, & - use_mom_ref_user, & - use_mom_ref_zero/), & + enum_i_vals=[use_mom_ref_com, & + use_mom_ref_coac, & + use_mom_ref_user, & + use_mom_ref_zero], & default_i_val=use_mom_ref_zero) CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) @@ -494,7 +494,7 @@ CONTAINS ! "Symmetric two-point differences."), & enum_desc=s2a("Symmetric two-point differences."), & !enum_i_vals=(/0, 1/)) - enum_i_vals=(/1/)) + enum_i_vals=[1]) CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) @@ -558,7 +558,7 @@ CONTAINS CALL keyword_release(keyword) CALL keyword_create(keyword, __LOCATION__, name="DISTRIBUTED_ORIGIN", & - variants=(/"DO_GAUGE"/), & + variants=["DO_GAUGE"], & description="Use the distributed origin (DO) gauge?", & usage="DISTRIBUTED_ORIGIN T", & default_l_val=.FALSE., lone_keyword_l_val=.TRUE.) @@ -581,8 +581,8 @@ CONTAINS "Use a common center (works only for an isolate molecule).", & "Use the atoms as center.", & "Boxing."), & - enum_i_vals=(/current_orb_center_wannier, current_orb_center_common, & - current_orb_center_atom, current_orb_center_box/)) + enum_i_vals=[current_orb_center_wannier, current_orb_center_common, & + current_orb_center_atom, current_orb_center_box]) CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) @@ -594,10 +594,10 @@ CONTAINS "Use Center of Atomic Charges", & "Use User-defined Point", & "Use Origin of Coordinate System"), & - enum_i_vals=(/use_mom_ref_com, & - use_mom_ref_coac, & - use_mom_ref_user, & - use_mom_ref_zero/), & + enum_i_vals=[use_mom_ref_com, & + use_mom_ref_coac, & + use_mom_ref_user, & + use_mom_ref_zero], & default_i_val=use_mom_ref_zero) CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) @@ -617,10 +617,10 @@ CONTAINS "Use Center of Atomic Charges", & "Use User-defined Point", & "Use Origin of Coordinate System"), & - enum_i_vals=(/use_mom_ref_com, & - use_mom_ref_coac, & - use_mom_ref_user, & - use_mom_ref_zero/), & + enum_i_vals=[use_mom_ref_com, & + use_mom_ref_coac, & + use_mom_ref_user, & + use_mom_ref_zero], & default_i_val=use_mom_ref_zero) CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) @@ -672,7 +672,7 @@ CONTAINS CALL section_create(section, __LOCATION__, name="current", & description="The induced current density is calculated by DFPT.", & n_keywords=4, n_subsections=1, repeats=.FALSE., & - citations=(/Sebastiani2001, Weber2009/)) + citations=[Sebastiani2001, Weber2009]) CALL keyword_create(keyword, __LOCATION__, name="_SECTION_PARAMETERS_", & description="controls the activation of the induced current calculation", & @@ -690,7 +690,7 @@ CONTAINS enum_desc=s2a("Position gauge (doesnt work well).", & "Position and step function for the soft and the local parts, respectively.", & "Atoms."), & - enum_i_vals=(/current_gauge_r, current_gauge_r_and_step_func, current_gauge_atom/)) + enum_i_vals=[current_gauge_r, current_gauge_r_and_step_func, current_gauge_atom]) CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) @@ -719,21 +719,21 @@ CONTAINS "Use a common center (works only for an isolate molecule).", & "Use the atoms as center.", & "Boxing."), & - enum_i_vals=(/current_orb_center_wannier, current_orb_center_common, & - current_orb_center_atom, current_orb_center_box/)) + enum_i_vals=[current_orb_center_wannier, current_orb_center_common, & + current_orb_center_atom, current_orb_center_box]) CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) CALL keyword_create(keyword, __LOCATION__, name="COMMON_CENTER", & description="The common center ", usage="COMMON_CENTER 0.0 1.0 0.0", & - n_var=3, default_r_vals=(/0.0_dp, 0.0_dp, 0.0_dp/), type_of_var=real_t, & + n_var=3, default_r_vals=[0.0_dp, 0.0_dp, 0.0_dp], type_of_var=real_t, & unit_str="angstrom") CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) CALL keyword_create(keyword, __LOCATION__, name="NBOX", & description="How many boxes along each directions ", usage="NBOX 6 6 5", & - n_var=3, default_i_vals=(/4, 4, 4/), type_of_var=integer_t) + n_var=3, default_i_vals=[4, 4, 4], type_of_var=integer_t) CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) @@ -790,7 +790,7 @@ CONTAINS description="The stride (X,Y,Z) used to write the cube file "// & "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// & " 1 number valid for all components (not working yet).", & - usage="STRIDE 2 2 2", n_var=-1, default_i_vals=(/2, 2, 2/), type_of_var=integer_t) + usage="STRIDE 2 2 2", n_var=-1, default_i_vals=[2, 2, 2], type_of_var=integer_t) CALL section_add_keyword(print_key, keyword) CALL keyword_release(keyword) CALL keyword_create(keyword, __LOCATION__, name="APPEND", & @@ -809,15 +809,15 @@ CONTAINS description="The stride (X,Y,Z) used to write the cube file "// & "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// & " 1 number valid for all components (not working yet).", & - usage="STRIDE 2 2 2", n_var=-1, default_i_vals=(/2, 2, 2/), type_of_var=integer_t) + usage="STRIDE 2 2 2", n_var=-1, default_i_vals=[2, 2, 2], type_of_var=integer_t) CALL section_add_keyword(print_key, keyword) CALL keyword_release(keyword) CALL keyword_create(keyword, __LOCATION__, name="CUBES_LU_BOUNDS", & - variants=(/"CUBES_LU"/), & + variants=["CUBES_LU"], & description="The lower and upper index of the states to be printed as cube (not working yet).", & usage="CUBES_LU_BOUNDS integer integer", & - n_var=2, default_i_vals=(/0, -2/), type_of_var=integer_t) + n_var=2, default_i_vals=[0, -2], type_of_var=integer_t) CALL section_add_keyword(print_key, keyword) CALL keyword_release(keyword) @@ -868,7 +868,7 @@ CONTAINS CALL section_create(section, __LOCATION__, name="nmr", & description="The chemical shift is calculated by DFPT.", & n_keywords=5, n_subsections=1, repeats=.FALSE., & - citations=(/Weber2009/)) + citations=[Weber2009]) CALL keyword_create(keyword, __LOCATION__, name="_SECTION_PARAMETERS_", & description="controls the activation of the nmr calculation", & @@ -928,15 +928,15 @@ CONTAINS description="The stride (X,Y,Z) used to write the cube file "// & "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// & " 1 number valid for all components.", & - usage="STRIDE 2 2 2", n_var=-1, default_i_vals=(/2, 2, 2/), type_of_var=integer_t) + usage="STRIDE 2 2 2", n_var=-1, default_i_vals=[2, 2, 2], type_of_var=integer_t) CALL section_add_keyword(print_key, keyword) CALL keyword_release(keyword) CALL keyword_create(keyword, __LOCATION__, name="CUBES_LU_BOUNDS", & - variants=(/"CUBES_LU"/), & + variants=["CUBES_LU"], & description="The lower and upper index of the states to be printed as cube", & usage="CUBES_LU_BOUNDS integer integer", & - n_var=2, default_i_vals=(/0, -2/), type_of_var=integer_t) + n_var=2, default_i_vals=[0, -2], type_of_var=integer_t) CALL section_add_keyword(print_key, keyword) CALL keyword_release(keyword) @@ -968,10 +968,10 @@ CONTAINS print_level=low_print_level, add_last=add_last_numeric, filename="") CALL keyword_create(keyword, __LOCATION__, name="ATOMS_LU_BOUNDS", & - variants=(/"ATOMS_LU"/), & + variants=["ATOMS_LU"], & description="The lower and upper atomic index for which the tensor is printed", & usage="ATOMS_LU_BOUNDS integer integer", & - n_var=2, default_i_vals=(/0, -2/), type_of_var=integer_t) + n_var=2, default_i_vals=[0, -2], type_of_var=integer_t) CALL section_add_keyword(print_key, keyword) CALL keyword_release(keyword) @@ -1114,7 +1114,7 @@ CONTAINS CALL section_create(section, __LOCATION__, name="EPR", & description="The g tensor is calculated by DFPT ", & n_keywords=5, n_subsections=1, repeats=.FALSE., & - citations=(/Weber2009/)) + citations=[Weber2009]) CALL keyword_create(keyword, __LOCATION__, name="_SECTION_PARAMETERS_", & description="controls the activation of the epr calculation", & @@ -1143,7 +1143,7 @@ CONTAINS description="The stride (X,Y,Z) used to write the cube file "// & "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// & " 1 number valid for all components.", & - usage="STRIDE 2 2 2", n_var=-1, default_i_vals=(/2, 2, 2/), type_of_var=integer_t) + usage="STRIDE 2 2 2", n_var=-1, default_i_vals=[2, 2, 2], type_of_var=integer_t) CALL section_add_keyword(print_key, keyword) CALL keyword_release(keyword) CALL keyword_create(keyword, __LOCATION__, name="APPEND", & @@ -1185,15 +1185,15 @@ CONTAINS description="The stride (X,Y,Z) used to write the cube file "// & "(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or"// & " 1 number valid for all components.", & - usage="STRIDE 2 2 2", n_var=-1, default_i_vals=(/2, 2, 2/), type_of_var=integer_t) + usage="STRIDE 2 2 2", n_var=-1, default_i_vals=[2, 2, 2], type_of_var=integer_t) CALL section_add_keyword(print_key, keyword) CALL keyword_release(keyword) CALL keyword_create(keyword, __LOCATION__, name="CUBES_LU_BOUNDS", & - variants=(/"CUBES_LU"/), & + variants=["CUBES_LU"], & description="The lower and upper index of the states to be printed as cube", & usage="CUBES_LU_BOUNDS integer integer", & - n_var=2, default_i_vals=(/0, -2/), type_of_var=integer_t) + n_var=2, default_i_vals=[0, -2], type_of_var=integer_t) CALL section_add_keyword(print_key, keyword) CALL keyword_release(keyword) @@ -1244,7 +1244,7 @@ CONTAINS CALL section_create(section, __LOCATION__, name="POLAR", & description="Compute polarizabilities.", & n_keywords=5, n_subsections=1, repeats=.FALSE., & - citations=(/Putrino2002/)) + citations=[Putrino2002]) CALL keyword_create(keyword, __LOCATION__, name="_SECTION_PARAMETERS_", & description="controls the activation of the polarizability calculation", & @@ -1257,7 +1257,7 @@ CONTAINS CALL keyword_create(keyword, __LOCATION__, name="DO_RAMAN", & description="Compute the electric-dipole--electric-dipole polarizability", & usage="DO_RAMAN F", & - citations=(/Luber2014/), & + citations=[Luber2014], & default_l_val=.TRUE., lone_keyword_l_val=.TRUE.) CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) @@ -1305,7 +1305,7 @@ CONTAINS CPASSERT(.NOT. ASSOCIATED(section)) CALL section_create(section, __LOCATION__, name="ET_COUPLING", & description="specifies the two constraints/restraints for extracting ET coupling elements", & - n_keywords=1, n_subsections=4, repeats=.FALSE., citations=(/Kondov2007, Futera2017/)) + n_keywords=1, n_subsections=4, repeats=.FALSE., citations=[Kondov2007, Futera2017]) NULLIFY (subsection) CALL create_ddapc_restraint_section(subsection, "DDAPC_RESTRAINT_A") @@ -1326,7 +1326,7 @@ CONTAINS description="Specifies the type of constraint", & usage="TYPE_OF_CONSTRAINT DDAPC", & enum_c_vals=s2a("NONE", "DDAPC"), & - enum_i_vals=(/do_no_et, do_et_ddapc/), & + enum_i_vals=[do_no_et, do_et_ddapc], & enum_desc=s2a("NONE", "DDAPC Constraint"), & default_i_val=do_no_et) CALL section_add_keyword(section, keyword) @@ -1432,7 +1432,7 @@ CONTAINS CALL keyword_create(keyword, __LOCATION__, name='STRIDE', & description="The stride (X,Y,Z) used to write the cube file", & usage="STRIDE {integer} {integer} {integer}", n_var=-1, & - default_i_vals=(/2, 2, 2/), type_of_var=integer_t) + default_i_vals=[2, 2, 2], type_of_var=integer_t) CALL section_add_keyword(print_key, keyword) CALL keyword_release(keyword) @@ -1511,7 +1511,7 @@ CONTAINS "Current implementation works for hybrid functionals. "// & "Can be used with Gaussian and Plane Waves (GPW) method only.", & n_keywords=14, n_subsections=4, repeats=.FALSE., & - citations=(/Iannuzzi2005/)) + citations=[Iannuzzi2005]) NULLIFY (keyword, print_key, subsection) @@ -1567,7 +1567,7 @@ CONTAINS description="Options to compute the kernel", & usage="KERNEL FULL", & enum_c_vals=s2a("FULL", "sTDA", "NONE"), & - enum_i_vals=(/tddfpt_kernel_full, tddfpt_kernel_stda, tddfpt_kernel_none/), & + enum_i_vals=[tddfpt_kernel_full, tddfpt_kernel_stda, tddfpt_kernel_none], & default_i_val=tddfpt_kernel_full) CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) @@ -1577,7 +1577,7 @@ CONTAINS description="Selects the type of spin-flip TDDFPT kernel", & usage="SPINFLIP NONCOLLINEAR", & enum_c_vals=s2a("NONE", "COLLINEAR", "NONCOLLINEAR"), & - enum_i_vals=(/no_sf_tddfpt, tddfpt_sf_col, tddfpt_sf_noncol/), & + enum_i_vals=[no_sf_tddfpt, tddfpt_sf_col, tddfpt_sf_noncol], & default_i_val=no_sf_tddfpt) CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) @@ -1585,7 +1585,7 @@ CONTAINS CALL keyword_create(keyword, __LOCATION__, name="OE_CORR", & description="Orbital energy correction potential.", & enum_c_vals=s2a("NONE", "LB94", "GLLB", "SAOP", "SHIFT"), & - enum_i_vals=(/oe_none, oe_lb, oe_gllb, oe_saop, oe_shift/), & + enum_i_vals=[oe_none, oe_lb, oe_gllb, oe_saop, oe_shift], & enum_desc=s2a("No orbital correction scheme is used", & "van Leeuwen and Baerends. PRA, 49:2421, 1994", & "Gritsenko, van Leeuwen, van Lenthe, Baerends. PRA, 51:1944, 1995", & @@ -1683,7 +1683,7 @@ CONTAINS description="Specify size of automatically generated auxiliary basis sets: "// & "Options={small,medium,large,huge}", & usage="AUTO_BASIS {basis_type} {basis_size}", & - type_of_var=char_t, repeats=.TRUE., n_var=-1, default_c_vals=(/"X", "X"/)) + type_of_var=char_t, repeats=.TRUE., n_var=-1, default_c_vals=["X", "X"]) CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) @@ -1711,7 +1711,7 @@ CONTAINS ! Strings CALL keyword_create(keyword, __LOCATION__, name="WFN_RESTART_FILE_NAME", & - variants=(/"RESTART_FILE_NAME"/), & + variants=["RESTART_FILE_NAME"], & description="Name of the wave function restart file, may include a path."// & " If no file is specified, the default is to open the file as generated by"// & " the wave function restart print key.", & @@ -1731,7 +1731,7 @@ CONTAINS enum_desc=s2a("Based on Berry phase formula (valid for fully periodic molecular systems only)", & "Length form ⟨ i | r | j ⟩ (valid for non-periodic molecular systems only)", & "Velocity form ⟨ i | d/dr | j ⟩"), & - enum_i_vals=(/tddfpt_dipole_berry, tddfpt_dipole_length, tddfpt_dipole_velocity/), & + enum_i_vals=[tddfpt_dipole_berry, tddfpt_dipole_length, tddfpt_dipole_velocity], & default_i_val=tddfpt_dipole_velocity) CALL section_add_keyword(subsection, keyword) CALL keyword_release(keyword) @@ -1744,10 +1744,10 @@ CONTAINS "Use Center of Atomic Charges", & "Use User-defined Point", & "Use Origin of Coordinate System"), & - enum_i_vals=(/use_mom_ref_com, & - use_mom_ref_coac, & - use_mom_ref_user, & - use_mom_ref_zero/), & + enum_i_vals=[use_mom_ref_com, & + use_mom_ref_coac, & + use_mom_ref_user, & + use_mom_ref_zero], & default_i_val=use_mom_ref_com) CALL section_add_keyword(subsection, keyword) CALL keyword_release(keyword) @@ -1778,7 +1778,7 @@ CONTAINS CALL keyword_release(keyword) CALL keyword_create(keyword, __LOCATION__, name="GRID", & - variants=(/"ATOMIC_GRID"/), & + variants=["ATOMIC_GRID"], & description="Specification of the atomic angular and radial grids for "// & "a atomic kind. This keyword must be repeated for all kinds! "// & "Usage: GRID < LEBEDEV_GRID > < RADIAL_GRID >", & @@ -1861,7 +1861,7 @@ CONTAINS description="Controls the dumping of the MO restart file during TDDFPT. "// & "By default keeps a short history of three restarts.", & print_level=low_print_level, common_iter_levels=3, & - each_iter_names=s2a("TDDFT_SCF"), each_iter_values=(/10/), & + each_iter_names=s2a("TDDFT_SCF"), each_iter_values=[10], & add_last=add_last_numeric, filename="RESTART") CALL keyword_create(keyword, __LOCATION__, name="BACKUP_COPIES", & description="Specifies the maximum number of backup copies.", & @@ -1907,7 +1907,7 @@ CONTAINS description="The stride (X,Y,Z) used to write the cube file "// & "(larger values result in smaller cube files). Provide 3 numbers (for X,Y,Z) or"// & " 1 number valid for all components.", & - usage="STRIDE 2 2 2", n_var=-1, default_i_vals=(/2, 2, 2/), type_of_var=integer_t) + usage="STRIDE 2 2 2", n_var=-1, default_i_vals=[2, 2, 2], type_of_var=integer_t) CALL section_add_keyword(print_key, keyword) CALL keyword_release(keyword) CALL keyword_create(keyword, __LOCATION__, name="APPEND", & @@ -1934,7 +1934,7 @@ CONTAINS enum_desc=s2a( & "Cartesian Gaussian orbitals. Use with caution", & "Spherical Gaussian orbitals. Incompatible with VMD"), & - enum_i_vals=(/gto_cartesian, gto_spherical/)) + enum_i_vals=[gto_cartesian, gto_spherical]) CALL section_add_keyword(print_key, keyword) CALL keyword_release(keyword) CALL section_add_subsection(subsection, print_key) @@ -2030,7 +2030,7 @@ CONTAINS NULLIFY (keyword) CALL keyword_create(keyword, __LOCATION__, name="FRACTION", & - variants=(/"HFX_FRACTION"/), & + variants=["HFX_FRACTION"], & description="The fraction of TB Hartree-Fock exchange to use in the Kernel. "// & "0.0 implies no HFX part is used in the kernel. ", & usage="FRACTION 0.0", default_r_val=0.0_dp) @@ -2285,7 +2285,7 @@ CONTAINS "values, i.e. KPOINTS_W -1 -1 -1. "// & "K-point extrapolation of W is automatically switched on.", & usage="KPOINTS_W N_x N_y N_z", & - n_var=3, type_of_var=integer_t, default_i_vals=(/-1, -1, -1/)) + n_var=3, type_of_var=integer_t, default_i_vals=[-1, -1, -1]) CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) @@ -2456,7 +2456,7 @@ CONTAINS "band structure along a k-path, you can specify the k-path in "// & "&KPOINT_SET.", & usage="KPOINTS N_x N_y N_z", & - n_var=3, type_of_var=integer_t, default_i_vals=(/-1, -1, -1/)) + n_var=3, type_of_var=integer_t, default_i_vals=[-1, -1, -1]) CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) @@ -2504,7 +2504,7 @@ CONTAINS "$\rho(x,y,E) = \int dz\, \rho(x,y,z,E)$ is computed.", & usage="INTEGRATION Z", & enum_c_vals=s2a("X", "Y", "Z", "NONE"), & - enum_i_vals=(/int_ldos_x, int_ldos_y, int_ldos_z, int_ldos_none/), & + enum_i_vals=[int_ldos_x, int_ldos_y, int_ldos_z, int_ldos_none], & enum_desc=s2a("Integrate over x coordinate (not yet implemented).", & "Integrate over y coordinate (not yet implemented).", & "Integrate over z coordinate.", & @@ -2520,7 +2520,7 @@ CONTAINS "the LDOS $\rho(x,y,E)$. If -1, no binning is performed and the "// & "fine x, y resolution of the electron density from SCF is used.", & usage="BIN_MESH n m", & - n_var=2, type_of_var=integer_t, default_i_vals=(/10, 10/)) + n_var=2, type_of_var=integer_t, default_i_vals=[10, 10]) CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) @@ -2557,7 +2557,7 @@ CONTAINS description="Defines scan direction and scan type(line, plane).", & usage="SCAN_DIRECTION XY", & enum_c_vals=s2a("X", "Y", "Z", "XY", "XZ", "YZ", "XYZ"), & - enum_i_vals=(/scan_x, scan_y, scan_z, scan_xy, scan_xz, scan_yz, scan_xyz/), & + enum_i_vals=[scan_x, scan_y, scan_z, scan_xy, scan_xz, scan_yz, scan_xyz], & default_i_val=scan_xy) CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) @@ -2565,7 +2565,7 @@ CONTAINS CALL keyword_create(keyword, __LOCATION__, name="REFERENCE_POINT", & description="The reference point to define the absolute position of the scan. ", & usage="REFERENCE_POINT 0.0 0.0 1.0", & - n_var=3, default_r_vals=(/0.0_dp, 0.0_dp, 0.0_dp/), type_of_var=real_t, & + n_var=3, default_r_vals=[0.0_dp, 0.0_dp, 0.0_dp], type_of_var=real_t, & unit_str="angstrom") CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) diff --git a/src/input_cp2k_pwdft.F b/src/input_cp2k_pwdft.F index 0a86c14b9f..e5756b61b4 100644 --- a/src/input_cp2k_pwdft.F +++ b/src/input_cp2k_pwdft.F @@ -209,7 +209,7 @@ CONTAINS CALL keyword_create(keyword, __LOCATION__, name="VDW_FUNCTIONAL", & description="Select the Van der Walls functionals corrections type", & default_i_val=SIRIUS_NO_VDW, & - enum_i_vals=(/SIRIUS_NO_VDW, SIRIUS_FUNC_VDWDF, SIRIUS_FUNC_VDWDF2, SIRIUS_FUNC_VDWDFCX/), & + enum_i_vals=[SIRIUS_NO_VDW, SIRIUS_FUNC_VDWDF, SIRIUS_FUNC_VDWDF2, SIRIUS_FUNC_VDWDFCX], & enum_c_vals=s2a("NONE", "FUNC_VDWDF", "FUNC_VDWDF2", "FUNC_VDWDFCX"), & enum_desc=s2a("No VdW correction", & "FUNC_VDWDF", & diff --git a/src/input_cp2k_qmmm.F b/src/input_cp2k_qmmm.F index fd958cc402..301b4a3e82 100644 --- a/src/input_cp2k_qmmm.F +++ b/src/input_cp2k_qmmm.F @@ -97,7 +97,7 @@ CONTAINS CALL section_create(section, __LOCATION__, name="qmmm", & description="Input for QM/MM calculations.", & n_keywords=6, n_subsections=3, repeats=.FALSE., & - citations=(/Laino2005, Laino2006/)) + citations=[Laino2005, Laino2006]) NULLIFY (keyword, subsection) CALL keyword_create(keyword, __LOCATION__, name="E_COUPL", & @@ -105,7 +105,7 @@ CONTAINS description="Specifies the type of the QM - MM electrostatic coupling.", & usage="E_COUPL GAUSS", & enum_c_vals=s2a("NONE", "COULOMB", "GAUSS", "S-WAVE", "POINT_CHARGE"), & - enum_i_vals=(/do_qmmm_none, do_qmmm_coulomb, do_qmmm_gauss, do_qmmm_swave, do_qmmm_pcharge/), & + enum_i_vals=[do_qmmm_none, do_qmmm_coulomb, do_qmmm_gauss, do_qmmm_swave, do_qmmm_pcharge], & enum_desc=s2a("Mechanical coupling (i.e. classical point charge based)", & "Using analytical 1/r potential (Coulomb) - not available for GPW/GAPW", & "Using fast gaussian expansion of the electrostatic potential (Erf(r/rc)/r) "// & @@ -159,7 +159,7 @@ CONTAINS "with a smooth function: 0.5*(1-TANH((r-[SPH_CUT(1)-20*SPH_CUT(2)])/(SPH_CUT(2)))). "// & "Two values are required: the first one is the distance cutoff. The second one controls "// & "the stiffness of the smoothing.", & - usage="SPHERICAL_CUTOFF ", default_r_vals=(/-1.0_dp, 0.0_dp/), n_var=2, & + usage="SPHERICAL_CUTOFF ", default_r_vals=[-1.0_dp, 0.0_dp], n_var=2, & unit_str="angstrom") CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) @@ -172,7 +172,7 @@ CONTAINS "Replication of the grids can be quite expensive memory wise if running on a system "// & "with limited memory per core. The grid option may be preferred in this case.", & "parallelizes on grid slices. atoms replicated."), & - enum_i_vals=(/do_par_atom, do_par_grid/), & + enum_i_vals=[do_par_atom, do_par_grid], & default_i_val=do_par_atom) CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) @@ -186,7 +186,7 @@ CONTAINS enum_desc=s2a("Re-center every step", & "Center at first step only", & "Never center"), & - enum_i_vals=(/do_qmmm_center_every_step, do_qmmm_center_setup_only, do_qmmm_center_never/), & + enum_i_vals=[do_qmmm_center_every_step, do_qmmm_center_setup_only, do_qmmm_center_never], & default_i_val=do_qmmm_center_every_step) CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) @@ -197,7 +197,7 @@ CONTAINS enum_c_vals=s2a("MAX_MINUS_MIN", "PBC_AWARE_MAX_MINUS_MIN"), & enum_desc=s2a("Center of box defined by maximum coordinate minus minimum coordinate", & "PBC-aware centering (useful for &QMMM&FORCE_MIXING)"), & - enum_i_vals=(/do_qmmm_center_max_minus_min, do_qmmm_center_pbc_aware/), & + enum_i_vals=[do_qmmm_center_max_minus_min, do_qmmm_center_pbc_aware], & default_i_val=do_qmmm_center_max_minus_min) CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) @@ -212,7 +212,7 @@ CONTAINS CALL keyword_create(keyword, __LOCATION__, name="initial_translation_vector", & description="This keyword specify the initial translation vector to be applied to the system.", & usage="initial_translation_vector ", & - n_var=3, default_r_vals=(/0.0_dp, 0.0_dp, 0.0_dp/)) + n_var=3, default_r_vals=[0.0_dp, 0.0_dp, 0.0_dp]) CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) @@ -339,7 +339,7 @@ CONTAINS " only MOTION&GEO_OPT&TYPE CG, MOTION&GEO_OPT&CG&LINE_SEARCH&TYPE 2PNT, and"// & " MOTION&GEO_OPT&CG&LINE_SEARCH&2PNT&LINMIN_GRAD_ONLY T", & n_keywords=5, n_subsections=3, repeats=.FALSE., & - citations=(/Bernstein2009, Bernstein2012/)) + citations=[Bernstein2009, Bernstein2012]) CALL keyword_create(keyword, __LOCATION__, name="_SECTION_PARAMETERS_", & description="Enables force-mixing", & @@ -351,7 +351,7 @@ CONTAINS description="How to apply force to get momentum conservation", & usage="MOMENTUM_CONSERVATION_TYPE ", & enum_c_vals=s2a("NONE", "EQUAL_F", "EQUAL_A"), & - enum_i_vals=(/do_fm_mom_conserv_none, do_fm_mom_conserv_equal_f, do_fm_mom_conserv_equal_a/), & + enum_i_vals=[do_fm_mom_conserv_none, do_fm_mom_conserv_equal_f, do_fm_mom_conserv_equal_a], & enum_desc=s2a("No momentum conservation", & "Equal force on each atom", & "Equal acceleration on each atom"), & @@ -363,7 +363,7 @@ CONTAINS description="Region to apply correction force to for momentum conservation", & usage="MOMENTUM_CONSERVATION_REGION