From 4837b70ec08ad54fc946d169bea3b08710f565ab Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Ole=20Sch=C3=BCtt?= Date: Wed, 29 May 2024 17:26:02 +0200 Subject: [PATCH] Reintroduce cp_dbcsr_api as wrapper for DBCSR --- src/CMakeLists.txt | 2 + src/PACKAGE | 1 + src/admm_dm_methods.F | 2 +- src/admm_dm_types.F | 2 +- src/admm_methods.F | 2 +- src/admm_types.F | 2 +- src/admm_utils.F | 2 +- src/almo_scf.F | 2 +- src/almo_scf_diis_types.F | 2 +- src/almo_scf_lbfgs_types.F | 2 +- src/almo_scf_methods.F | 2 +- src/almo_scf_optimizer.F | 2 +- src/almo_scf_qs.F | 2 +- src/almo_scf_types.F | 2 +- src/arnoldi/PACKAGE | 2 +- src/arnoldi/arnoldi_api.F | 2 +- src/arnoldi/arnoldi_data_methods.F | 2 +- src/arnoldi/arnoldi_methods.F | 2 +- src/arnoldi/arnoldi_types.F | 2 +- src/commutator_rkinetic.F | 2 +- src/commutator_rpnl.F | 2 +- src/core_ae.F | 2 +- src/core_ppl.F | 2 +- src/core_ppnl.F | 2 +- src/cp_dbcsr_cholesky.F | 2 +- src/cp_dbcsr_cp2k_link.F | 2 +- src/cp_dbcsr_diag.F | 2 +- src/cp_dbcsr_operations.F | 2 +- src/cp_dbcsr_output.F | 2 +- src/cp_ddapc.F | 2 +- src/ct_methods.F | 2 +- src/ct_types.F | 2 +- src/dbcsrx/PACKAGE | 2 +- src/dbcsrx/dbcsr_vector.F | 2 +- src/dbt/PACKAGE | 10 +- src/dbt/dbt_block.F | 2 +- src/dbt/dbt_methods.F | 2 +- src/dbt/dbt_types.F | 2 +- src/dbt/dbt_unittest.F | 2 +- src/dbt/tas/PACKAGE | 1 + src/dbt/tas/dbt_tas_unittest.F | 2 +- src/dbx/PACKAGE | 4 + src/dbx/cp_dbcsr_api.F | 235 +++++++++++++++++++++++++++ src/dft_plus_u.F | 2 +- src/distribution_methods.F | 2 +- src/dm_ls_chebyshev.F | 2 +- src/dm_ls_scf.F | 2 +- src/dm_ls_scf_create.F | 2 +- src/dm_ls_scf_curvy.F | 2 +- src/dm_ls_scf_methods.F | 2 +- src/dm_ls_scf_qs.F | 2 +- src/dm_ls_scf_types.F | 2 +- src/domain_submatrix_methods.F | 2 +- src/ec_efield_local.F | 2 +- src/ec_env_types.F | 2 +- src/ec_methods.F | 2 +- src/ec_orth_solver.F | 2 +- src/ed_analysis.F | 2 +- src/efield_tb_methods.F | 2 +- src/efield_utils.F | 2 +- src/emd/PACKAGE | 1 + src/emd/rt_delta_pulse.F | 2 +- src/emd/rt_hfx_utils.F | 2 +- src/emd/rt_make_propagators.F | 2 +- src/emd/rt_projection_mo_utils.F | 2 +- src/emd/rt_propagation_methods.F | 2 +- src/emd/rt_propagation_output.F | 2 +- src/emd/rt_propagation_utils.F | 2 +- src/emd/rt_propagator_init.F | 2 +- src/energy_corrections.F | 2 +- src/et_coupling.F | 2 +- src/et_coupling_proj.F | 2 +- src/et_coupling_types.F | 2 +- src/ex_property_calculation.F | 2 +- src/exstates_types.F | 2 +- src/f77_interface.F | 2 +- src/gw_communication.F | 2 +- src/gw_methods.F | 2 +- src/gw_utils.F | 2 +- src/hfx_admm_utils.F | 2 +- src/hfx_communication.F | 2 +- src/hfx_derivatives.F | 2 +- src/hfx_energy_potential.F | 2 +- src/hfx_exx.F | 2 +- src/hfx_pw_methods.F | 2 +- src/hfx_ri.F | 2 +- src/hfx_ri_kp.F | 2 +- src/hfx_types.F | 2 +- src/iao_analysis.F | 2 +- src/iterate_matrix.F | 2 +- src/kg_correction.F | 2 +- src/kg_environment_types.F | 2 +- src/kg_tnadd_mat.F | 2 +- src/kpoint_coulomb_2c.F | 2 +- src/kpoint_io.F | 2 +- src/kpoint_methods.F | 2 +- src/kpoint_transitional.F | 2 +- src/library_tests.F | 2 +- src/lri_environment_methods.F | 2 +- src/lri_environment_types.F | 2 +- src/lri_forces.F | 2 +- src/lri_ks_methods.F | 2 +- src/lri_optimize_ri_basis.F | 2 +- src/ls_matrix_exp.F | 2 +- src/mao_basis.F | 2 +- src/mao_methods.F | 2 +- src/mao_optimizer.F | 2 +- src/mao_wfn_analysis.F | 2 +- src/minbas_methods.F | 2 +- src/minbas_wfn_analysis.F | 2 +- src/mixed_cdft_methods.F | 2 +- src/mixed_cdft_types.F | 2 +- src/mixed_cdft_utils.F | 2 +- src/molecular_moments.F | 2 +- src/molecular_states.F | 2 +- src/motion/PACKAGE | 1 + src/motion/rt_propagation.F | 2 +- src/mp2.F | 2 +- src/mp2_cphf.F | 2 +- src/mp2_eri.F | 2 +- src/mp2_eri_gpw.F | 2 +- src/mp2_gpw.F | 2 +- src/mp2_gpw_method.F | 2 +- src/mp2_integrals.F | 2 +- src/mp2_ri_2c.F | 2 +- src/mp2_ri_grad.F | 2 +- src/mp2_ri_grad_util.F | 2 +- src/mp2_types.F | 2 +- src/mscfg_methods.F | 2 +- src/mscfg_types.F | 2 +- src/mulliken.F | 2 +- src/negf_env_types.F | 2 +- src/negf_matrix_utils.F | 2 +- src/negf_methods.F | 2 +- src/optbas_fenv_manipulation.F | 2 +- src/optbas_opt_utils.F | 2 +- src/optimize_basis.F | 2 +- src/optimize_dmfet_potential.F | 2 +- src/optimize_embedding_potential.F | 2 +- src/pao_io.F | 2 +- src/pao_main.F | 2 +- src/pao_methods.F | 2 +- src/pao_ml.F | 2 +- src/pao_optimizer.F | 2 +- src/pao_param.F | 2 +- src/pao_param_equi.F | 2 +- src/pao_param_exp.F | 2 +- src/pao_param_fock.F | 2 +- src/pao_param_gth.F | 2 +- src/pao_param_linpot.F | 2 +- src/pao_param_methods.F | 2 +- src/pao_types.F | 2 +- src/pexsi_methods.F | 2 +- src/pexsi_types.F | 2 +- src/population_analyses.F | 2 +- src/post_scf_bandstructure_types.F | 2 +- src/post_scf_bandstructure_utils.F | 2 +- src/preconditioner.F | 2 +- src/preconditioner_apply.F | 2 +- src/preconditioner_makes.F | 2 +- src/preconditioner_solvers.F | 2 +- src/preconditioner_types.F | 2 +- src/qmmm_se_energy.F | 2 +- src/qmmm_se_forces.F | 2 +- src/qmmm_tb_coulomb.F | 2 +- src/qmmm_tb_methods.F | 2 +- src/qs_2nd_kernel_ao.F | 2 +- src/qs_active_space_methods.F | 2 +- src/qs_active_space_types.F | 2 +- src/qs_active_space_utils.F | 2 +- src/qs_atomic_block.F | 2 +- src/qs_band_structure.F | 2 +- src/qs_basis_gradient.F | 2 +- src/qs_cdft_types.F | 2 +- src/qs_chargemol.F | 2 +- src/qs_collocate_density.F | 2 +- src/qs_commutators.F | 2 +- src/qs_condnum.F | 2 +- src/qs_core_energies.F | 2 +- src/qs_core_hamiltonian.F | 2 +- src/qs_dcdr.F | 2 +- src/qs_dcdr_ao.F | 2 +- src/qs_dcdr_utils.F | 2 +- src/qs_density_matrices.F | 2 +- src/qs_dftb3_methods.F | 2 +- src/qs_dftb_coulomb.F | 2 +- src/qs_dftb_matrices.F | 2 +- src/qs_diis.F | 2 +- src/qs_diis_types.F | 2 +- src/qs_efield_berry.F | 2 +- src/qs_efield_local.F | 2 +- src/qs_elec_field.F | 2 +- src/qs_elf_methods.F | 2 +- src/qs_energy_init.F | 2 +- src/qs_energy_matrix_w.F | 2 +- src/qs_energy_utils.F | 2 +- src/qs_energy_window.F | 2 +- src/qs_environment_methods.F | 2 +- src/qs_environment_types.F | 2 +- src/qs_fb_atomic_matrix_methods.F | 2 +- src/qs_fb_com_tasks_types.F | 2 +- src/qs_fb_distribution_methods.F | 2 +- src/qs_fb_env_methods.F | 2 +- src/qs_fb_filter_matrix_methods.F | 2 +- src/qs_fermi_contact.F | 2 +- src/qs_force.F | 2 +- src/qs_gamma2kp.F | 2 +- src/qs_initial_guess.F | 2 +- src/qs_integrate_potential_product.F | 2 +- src/qs_integrate_potential_single.F | 2 +- src/qs_kernel_methods.F | 2 +- src/qs_kinetic.F | 2 +- src/qs_kpp1_env_methods.F | 2 +- src/qs_kpp1_env_types.F | 2 +- src/qs_ks_apply_restraints.F | 2 +- src/qs_ks_atom.F | 2 +- src/qs_ks_methods.F | 2 +- src/qs_ks_qmmm_types.F | 2 +- src/qs_ks_reference.F | 2 +- src/qs_ks_types.F | 2 +- src/qs_ks_utils.F | 2 +- src/qs_linres_atom_current.F | 2 +- src/qs_linres_current.F | 2 +- src/qs_linres_current_utils.F | 2 +- src/qs_linres_epr_nablavks.F | 2 +- src/qs_linres_epr_ownutils.F | 2 +- src/qs_linres_issc_utils.F | 2 +- src/qs_linres_kernel.F | 2 +- src/qs_linres_methods.F | 2 +- src/qs_linres_module.F | 2 +- src/qs_linres_op.F | 2 +- src/qs_linres_polar_utils.F | 2 +- src/qs_linres_types.F | 2 +- src/qs_loc_main.F | 2 +- src/qs_loc_methods.F | 2 +- src/qs_loc_states.F | 2 +- src/qs_loc_types.F | 2 +- src/qs_loc_utils.F | 2 +- src/qs_local_properties.F | 2 +- src/qs_localization_methods.F | 2 +- src/qs_matrix_w.F | 2 +- src/qs_mfp.F | 2 +- src/qs_mixing_utils.F | 2 +- src/qs_mo_io.F | 2 +- src/qs_mo_methods.F | 2 +- src/qs_mo_types.F | 2 +- src/qs_mom_methods.F | 2 +- src/qs_moments.F | 2 +- src/qs_nonscf.F | 2 +- src/qs_o3c_methods.F | 2 +- src/qs_operators_ao.F | 2 +- src/qs_ot.F | 2 +- src/qs_ot_eigensolver.F | 2 +- src/qs_ot_minimizer.F | 2 +- src/qs_ot_scf.F | 2 +- src/qs_ot_types.F | 2 +- src/qs_overlap.F | 2 +- src/qs_p_env_methods.F | 2 +- src/qs_p_env_types.F | 2 +- src/qs_pdos.F | 2 +- src/qs_period_efield_types.F | 2 +- src/qs_rho_atom_methods.F | 2 +- src/qs_rho_methods.F | 2 +- src/qs_rho_types.F | 2 +- src/qs_scf.F | 2 +- src/qs_scf_block_davidson.F | 2 +- src/qs_scf_csr_write.F | 2 +- src/qs_scf_diagonalization.F | 2 +- src/qs_scf_initialization.F | 2 +- src/qs_scf_loop_utils.F | 2 +- src/qs_scf_methods.F | 2 +- src/qs_scf_output.F | 2 +- src/qs_scf_post_gpw.F | 2 +- src/qs_scf_post_se.F | 2 +- src/qs_scf_post_tb.F | 2 +- src/qs_scf_types.F | 2 +- src/qs_scf_wfn_mix.F | 2 +- src/qs_spin_orbit.F | 2 +- src/qs_tddfpt2_assign.F | 2 +- src/qs_tddfpt2_densities.F | 2 +- src/qs_tddfpt2_eigensolver.F | 2 +- src/qs_tddfpt2_fhxc.F | 2 +- src/qs_tddfpt2_fhxc_forces.F | 2 +- src/qs_tddfpt2_forces.F | 2 +- src/qs_tddfpt2_fprint.F | 2 +- src/qs_tddfpt2_lri_utils.F | 2 +- src/qs_tddfpt2_methods.F | 2 +- src/qs_tddfpt2_operators.F | 2 +- src/qs_tddfpt2_properties.F | 2 +- src/qs_tddfpt2_restart.F | 2 +- src/qs_tddfpt2_soc.F | 2 +- src/qs_tddfpt2_soc_types.F | 2 +- src/qs_tddfpt2_soc_utils.F | 2 +- src/qs_tddfpt2_stda_utils.F | 2 +- src/qs_tddfpt2_subgroups.F | 2 +- src/qs_tddfpt2_types.F | 2 +- src/qs_tddfpt2_utils.F | 2 +- src/qs_tddfpt_eigensolver.F | 2 +- src/qs_tddfpt_module.F | 2 +- src/qs_tddfpt_utils.F | 2 +- src/qs_tensors.F | 2 +- src/qs_vcd.F | 2 +- src/qs_vcd_ao.F | 2 +- src/qs_vcd_utils.F | 2 +- src/qs_wannier90.F | 2 +- src/qs_wf_history_methods.F | 2 +- src/qs_wf_history_types.F | 2 +- src/response_solver.F | 2 +- src/ri_environment_methods.F | 2 +- src/rpa_axk.F | 2 +- src/rpa_communication.F | 2 +- src/rpa_gw.F | 2 +- src/rpa_gw_ic.F | 2 +- src/rpa_gw_im_time_util.F | 2 +- src/rpa_gw_kpoints_util.F | 2 +- src/rpa_gw_sigma_x.F | 2 +- src/rpa_im_time.F | 2 +- src/rpa_im_time_force_methods.F | 2 +- src/rpa_im_time_force_types.F | 2 +- src/rpa_main.F | 2 +- src/rpa_rse.F | 2 +- src/rpa_util.F | 2 +- src/rt_propagation_forces.F | 2 +- src/rt_propagation_types.F | 2 +- src/rt_propagation_velocity_gauge.F | 2 +- src/rtp_admm_methods.F | 2 +- src/s_square_methods.F | 2 +- src/se_core_matrix.F | 2 +- src/se_fock_matrix.F | 2 +- src/se_fock_matrix_coulomb.F | 2 +- src/se_fock_matrix_dbg.F | 2 +- src/se_fock_matrix_exchange.F | 2 +- src/soc_pseudopotential_methods.F | 2 +- src/soc_pseudopotential_utils.F | 2 +- src/start/PACKAGE | 1 + src/start/cp2k_runs.F | 2 +- src/start/input_cp2k.F | 2 +- src/stm_images.F | 2 +- src/submatrix_dissection.F | 2 +- src/task_list_methods.F | 2 +- src/transport.F | 2 +- src/transport_env_types.F | 2 +- src/wannier_states.F | 2 +- src/xas_env_types.F | 2 +- src/xas_methods.F | 2 +- src/xas_restart.F | 2 +- src/xas_tdp_atom.F | 2 +- src/xas_tdp_correction.F | 2 +- src/xas_tdp_integrals.F | 2 +- src/xas_tdp_kernel.F | 2 +- src/xas_tdp_methods.F | 2 +- src/xas_tdp_types.F | 2 +- src/xas_tdp_utils.F | 2 +- src/xas_tp_scf.F | 2 +- src/xc_adiabatic_utils.F | 2 +- src/xc_pot_saop.F | 2 +- src/xtb_coulomb.F | 2 +- src/xtb_ehess.F | 2 +- src/xtb_ehess_force.F | 2 +- src/xtb_matrices.F | 2 +- 360 files changed, 606 insertions(+), 352 deletions(-) create mode 100644 src/dbx/PACKAGE create mode 100644 src/dbx/cp_dbcsr_api.F diff --git a/src/CMakeLists.txt b/src/CMakeLists.txt index b212a0c2e8..3691791c9f 100644 --- a/src/CMakeLists.txt +++ b/src/CMakeLists.txt @@ -949,6 +949,8 @@ list( dbt/tas/dbt_tas_types.F dbt/tas/dbt_tas_util.F) +list(APPEND CP2K_SRCS_F dbx/cp_dbcsr_api.F) + list( APPEND CP2K_SRCS_F diff --git a/src/PACKAGE b/src/PACKAGE index 0d83f299d4..d028d4446d 100644 --- a/src/PACKAGE +++ b/src/PACKAGE @@ -22,6 +22,7 @@ "grid", "dbm", "dbt", + "dbx", ], "implicit": "INIT_METADYN|META_FORCE_CALCULATION|plumed_f_installed|plumed_f_gcreate|plumed_f_gcmd", } diff --git a/src/admm_dm_methods.F b/src/admm_dm_methods.F index 4d7fe80855..5ed0639a89 100644 --- a/src/admm_dm_methods.F +++ b/src/admm_dm_methods.F @@ -18,7 +18,7 @@ MODULE admm_dm_methods USE cp_control_types, ONLY: dft_control_type USE cp_dbcsr_operations, ONLY: dbcsr_deallocate_matrix_set USE cp_log_handling, ONLY: cp_logger_get_default_unit_nr - USE dbcsr_api, ONLY: & + USE cp_dbcsr_api, ONLY: & dbcsr_add, dbcsr_copy, dbcsr_create, dbcsr_frobenius_norm, dbcsr_get_block_p, & dbcsr_iterator_blocks_left, dbcsr_iterator_next_block, dbcsr_iterator_start, & dbcsr_iterator_stop, dbcsr_iterator_type, dbcsr_multiply, dbcsr_p_type, dbcsr_release, & diff --git a/src/admm_dm_types.F b/src/admm_dm_types.F index 3d945711ce..fa35aadfa6 100644 --- a/src/admm_dm_types.F +++ b/src/admm_dm_types.F @@ -13,7 +13,7 @@ ! ************************************************************************************************** MODULE admm_dm_types USE cp_control_types, ONLY: admm_control_type - USE dbcsr_api, ONLY: dbcsr_release,& + USE cp_dbcsr_api, ONLY: dbcsr_release,& dbcsr_type USE input_constants, ONLY: do_admm_basis_projection,& do_admm_purify_mcweeny diff --git a/src/admm_methods.F b/src/admm_methods.F index 810593186a..979b640af8 100644 --- a/src/admm_methods.F +++ b/src/admm_methods.F @@ -63,7 +63,7 @@ MODULE admm_methods cp_print_key_finished_output,& cp_print_key_should_output,& cp_print_key_unit_nr - USE dbcsr_api, ONLY: & + USE cp_dbcsr_api, ONLY: & dbcsr_add, dbcsr_copy, dbcsr_create, dbcsr_deallocate_matrix, dbcsr_desymmetrize, & dbcsr_dot, dbcsr_get_block_p, dbcsr_iterator_blocks_left, dbcsr_iterator_next_block, & dbcsr_iterator_start, dbcsr_iterator_stop, dbcsr_iterator_type, dbcsr_p_type, & diff --git a/src/admm_types.F b/src/admm_types.F index 161a8543ea..e0306c8f7a 100644 --- a/src/admm_types.F +++ b/src/admm_types.F @@ -26,7 +26,7 @@ MODULE admm_types USE cp_fm_types, ONLY: cp_fm_create,& cp_fm_release,& cp_fm_type - USE dbcsr_api, ONLY: dbcsr_p_type + USE cp_dbcsr_api, ONLY: dbcsr_p_type USE input_constants, ONLY: do_admm_aux_exch_func_none,& do_admm_blocked_projection,& do_admm_blocking_purify_full,& diff --git a/src/admm_utils.F b/src/admm_utils.F index e71a86d5dd..c70a980d14 100644 --- a/src/admm_utils.F +++ b/src/admm_utils.F @@ -15,7 +15,7 @@ MODULE admm_utils USE admm_types, ONLY: admm_type USE cp_dbcsr_operations, ONLY: copy_fm_to_dbcsr - USE dbcsr_api, ONLY: dbcsr_add,& + USE cp_dbcsr_api, ONLY: dbcsr_add,& dbcsr_copy,& dbcsr_create,& dbcsr_deallocate_matrix,& diff --git a/src/almo_scf.F b/src/almo_scf.F index 752486376f..fd5f705469 100644 --- a/src/almo_scf.F +++ b/src/almo_scf.F @@ -53,7 +53,7 @@ MODULE almo_scf USE cp_log_handling, ONLY: cp_get_default_logger,& cp_logger_get_default_unit_nr,& cp_logger_type - USE dbcsr_api, ONLY: & + USE cp_dbcsr_api, ONLY: & dbcsr_add, dbcsr_add_on_diag, dbcsr_binary_read, dbcsr_checksum, dbcsr_copy, dbcsr_create, & dbcsr_distribution_get, dbcsr_distribution_type, dbcsr_filter, dbcsr_finalize, & dbcsr_get_info, dbcsr_get_stored_coordinates, dbcsr_init_random, & diff --git a/src/almo_scf_diis_types.F b/src/almo_scf_diis_types.F index fd53a398be..2cb8212f94 100644 --- a/src/almo_scf_diis_types.F +++ b/src/almo_scf_diis_types.F @@ -15,7 +15,7 @@ MODULE almo_scf_diis_types USE cp_log_handling, ONLY: cp_get_default_logger,& cp_logger_get_default_unit_nr,& cp_logger_type - USE dbcsr_api, ONLY: dbcsr_add,& + USE cp_dbcsr_api, ONLY: dbcsr_add,& dbcsr_copy,& dbcsr_create,& dbcsr_dot,& diff --git a/src/almo_scf_lbfgs_types.F b/src/almo_scf_lbfgs_types.F index c8d5a4715b..3c85230114 100644 --- a/src/almo_scf_lbfgs_types.F +++ b/src/almo_scf_lbfgs_types.F @@ -16,7 +16,7 @@ MODULE almo_scf_lbfgs_types USE cp_log_handling, ONLY: cp_get_default_logger,& cp_logger_get_default_unit_nr !USE cp_log_handling, ONLY: cp_to_string - USE dbcsr_api, ONLY: dbcsr_add,& + USE cp_dbcsr_api, ONLY: dbcsr_add,& dbcsr_copy,& dbcsr_create,& dbcsr_dot,& diff --git a/src/almo_scf_methods.F b/src/almo_scf_methods.F index c8c2be8444..0b9fe02797 100644 --- a/src/almo_scf_methods.F +++ b/src/almo_scf_methods.F @@ -24,7 +24,7 @@ MODULE almo_scf_methods USE cp_log_handling, ONLY: cp_get_default_logger,& cp_logger_get_default_unit_nr,& cp_logger_type - USE dbcsr_api, ONLY: & + USE cp_dbcsr_api, ONLY: & dbcsr_add, dbcsr_add_on_diag, dbcsr_copy, dbcsr_create, dbcsr_distribution_get, & dbcsr_distribution_type, dbcsr_filter, dbcsr_finalize, dbcsr_frobenius_norm, & dbcsr_get_block_p, dbcsr_get_diag, dbcsr_get_info, dbcsr_get_stored_coordinates, & diff --git a/src/almo_scf_optimizer.F b/src/almo_scf_optimizer.F index 8b6fe0a349..48b31f8ae5 100644 --- a/src/almo_scf_optimizer.F +++ b/src/almo_scf_optimizer.F @@ -58,7 +58,7 @@ MODULE almo_scf_optimizer ct_step_env_init,& ct_step_env_set,& ct_step_env_type - USE dbcsr_api, ONLY: & + USE cp_dbcsr_api, ONLY: & dbcsr_add, dbcsr_add_on_diag, dbcsr_copy, dbcsr_create, dbcsr_desymmetrize, & dbcsr_distribution_get, dbcsr_distribution_type, dbcsr_dot, dbcsr_filter, dbcsr_finalize, & dbcsr_frobenius_norm, dbcsr_func_dtanh, dbcsr_func_inverse, dbcsr_func_tanh, & diff --git a/src/almo_scf_qs.F b/src/almo_scf_qs.F index 73e68a71cb..ac03b0861f 100644 --- a/src/almo_scf_qs.F +++ b/src/almo_scf_qs.F @@ -34,7 +34,7 @@ MODULE almo_scf_qs cp_logger_get_default_unit_nr,& cp_logger_type USE cp_units, ONLY: cp_unit_to_cp2k - USE dbcsr_api, ONLY: & + USE cp_dbcsr_api, ONLY: & dbcsr_complete_redistribute, dbcsr_copy, dbcsr_copy_into_existing, dbcsr_create, & dbcsr_desymmetrize, dbcsr_distribution_get, dbcsr_distribution_new, & dbcsr_distribution_release, dbcsr_distribution_type, dbcsr_filter, dbcsr_finalize, & diff --git a/src/almo_scf_types.F b/src/almo_scf_types.F index 4ab6dd031a..8503765059 100644 --- a/src/almo_scf_types.F +++ b/src/almo_scf_types.F @@ -14,7 +14,7 @@ ! ************************************************************************************************** MODULE almo_scf_types USE cp_blacs_env, ONLY: cp_blacs_env_type - USE dbcsr_api, ONLY: dbcsr_release,& + USE cp_dbcsr_api, ONLY: dbcsr_release,& dbcsr_type USE domain_submatrix_types, ONLY: domain_map_type,& domain_submatrix_type diff --git a/src/arnoldi/PACKAGE b/src/arnoldi/PACKAGE index f82a40a006..fc8c91a3c6 100644 --- a/src/arnoldi/PACKAGE +++ b/src/arnoldi/PACKAGE @@ -1,7 +1,7 @@ { "description": "Arnoldi iteration eigenvalue algorithm", "archive": "libdbcsrarnoldi", - "requires": ["../mpiwrap", "../base", "../dbcsrx", "../common"], + "requires": ["../mpiwrap", "../base", "../dbcsrx", "../dbx", "../common"], "public": [ "arnoldi_api.F", ], diff --git a/src/arnoldi/arnoldi_api.F b/src/arnoldi/arnoldi_api.F index f6ece24a91..ca9290b93d 100644 --- a/src/arnoldi/arnoldi_api.F +++ b/src/arnoldi/arnoldi_api.F @@ -32,7 +32,7 @@ MODULE arnoldi_api arnoldi_data_type,& get_control,& m_x_v_vectors_type - USE dbcsr_api, ONLY: & + USE cp_dbcsr_api, ONLY: & dbcsr_add, dbcsr_copy, dbcsr_get_block_p, dbcsr_get_info, dbcsr_iterator_blocks_left, & dbcsr_iterator_next_block, dbcsr_iterator_start, dbcsr_iterator_stop, dbcsr_iterator_type, & dbcsr_p_type, dbcsr_release, dbcsr_set, dbcsr_type diff --git a/src/arnoldi/arnoldi_data_methods.F b/src/arnoldi/arnoldi_data_methods.F index 68569c3088..86d643ed0e 100644 --- a/src/arnoldi/arnoldi_data_methods.F +++ b/src/arnoldi/arnoldi_data_methods.F @@ -21,7 +21,7 @@ MODULE arnoldi_data_methods get_data_z, get_evals_c, get_evals_d, get_evals_s, get_evals_z, get_sel_ind, has_d_cmplx, & has_d_real, set_control, set_data_c, set_data_d, set_data_s, & set_data_z - USE dbcsr_api, ONLY: & + USE cp_dbcsr_api, ONLY: & dbcsr_distribution_get, dbcsr_distribution_type, dbcsr_get_data_p, dbcsr_get_data_type, & dbcsr_get_info, dbcsr_get_matrix_type, dbcsr_mp_grid_setup, dbcsr_p_type, dbcsr_release, & dbcsr_type, dbcsr_type_complex_8, dbcsr_type_real_8, dbcsr_type_symmetric diff --git a/src/arnoldi/arnoldi_methods.F b/src/arnoldi/arnoldi_methods.F index 37d41c75c0..b408df71fc 100644 --- a/src/arnoldi/arnoldi_methods.F +++ b/src/arnoldi/arnoldi_methods.F @@ -21,7 +21,7 @@ MODULE arnoldi_methods arnoldi_control_type, arnoldi_data_c_type, arnoldi_data_d_type, arnoldi_data_s_type, & arnoldi_data_type, arnoldi_data_z_type, get_control, get_data_c, get_data_d, get_data_s, & get_data_z, has_d_cmplx, has_d_real, m_x_v_vectors_type - USE dbcsr_api, ONLY: & + USE cp_dbcsr_api, ONLY: & dbcsr_add, dbcsr_copy, dbcsr_get_data_p, dbcsr_get_info, dbcsr_iterator_blocks_left, & dbcsr_iterator_next_block, dbcsr_iterator_start, dbcsr_iterator_stop, dbcsr_iterator_type, & dbcsr_p_type, dbcsr_scale, dbcsr_type diff --git a/src/arnoldi/arnoldi_types.F b/src/arnoldi/arnoldi_types.F index 9a5c6ce274..159251791e 100644 --- a/src/arnoldi/arnoldi_types.F +++ b/src/arnoldi/arnoldi_types.F @@ -13,7 +13,7 @@ ! ************************************************************************************************** MODULE arnoldi_types - USE dbcsr_api, ONLY: dbcsr_type + USE cp_dbcsr_api, ONLY: dbcsr_type USE kinds, ONLY: real_4,& real_8 USE message_passing, ONLY: mp_comm_type diff --git a/src/commutator_rkinetic.F b/src/commutator_rkinetic.F index 0ab391f0c1..ec57b33ccf 100644 --- a/src/commutator_rkinetic.F +++ b/src/commutator_rkinetic.F @@ -17,7 +17,7 @@ MODULE commutator_rkinetic USE ai_kinetic, ONLY: kinetic USE basis_set_types, ONLY: gto_basis_set_p_type,& gto_basis_set_type - USE dbcsr_api, ONLY: dbcsr_get_block_p,& + USE cp_dbcsr_api, ONLY: dbcsr_get_block_p,& dbcsr_p_type USE kinds, ONLY: dp USE orbital_pointers, ONLY: coset,& diff --git a/src/commutator_rpnl.F b/src/commutator_rpnl.F index 23f619da11..d8275badec 100644 --- a/src/commutator_rpnl.F +++ b/src/commutator_rpnl.F @@ -18,7 +18,7 @@ MODULE commutator_rpnl gto_basis_set_type USE block_p_types, ONLY: block_p_type USE cell_types, ONLY: cell_type - USE dbcsr_api, ONLY: dbcsr_get_block_p,& + USE cp_dbcsr_api, ONLY: dbcsr_get_block_p,& dbcsr_p_type USE external_potential_types, ONLY: gth_potential_p_type,& gth_potential_type,& diff --git a/src/core_ae.F b/src/core_ae.F index 7d64282da1..c8d92955ae 100644 --- a/src/core_ae.F +++ b/src/core_ae.F @@ -18,7 +18,7 @@ MODULE core_ae get_atomic_kind_set USE basis_set_types, ONLY: gto_basis_set_p_type,& gto_basis_set_type - USE dbcsr_api, ONLY: dbcsr_add,& + USE cp_dbcsr_api, ONLY: dbcsr_add,& dbcsr_get_block_p,& dbcsr_p_type USE external_potential_types, ONLY: all_potential_type,& diff --git a/src/core_ppl.F b/src/core_ppl.F index 29ca85f7e6..eac058c654 100644 --- a/src/core_ppl.F +++ b/src/core_ppl.F @@ -23,7 +23,7 @@ MODULE core_ppl get_atomic_kind_set USE basis_set_types, ONLY: gto_basis_set_p_type,& gto_basis_set_type - USE dbcsr_api, ONLY: dbcsr_add,& + USE cp_dbcsr_api, ONLY: dbcsr_add,& dbcsr_get_block_p,& dbcsr_p_type USE external_potential_types, ONLY: get_potential,& diff --git a/src/core_ppnl.F b/src/core_ppnl.F index 4883bc2f82..222e38e199 100644 --- a/src/core_ppnl.F +++ b/src/core_ppnl.F @@ -19,7 +19,7 @@ MODULE core_ppnl get_atomic_kind_set USE basis_set_types, ONLY: gto_basis_set_p_type,& gto_basis_set_type - USE dbcsr_api, ONLY: dbcsr_add,& + USE cp_dbcsr_api, ONLY: dbcsr_add,& dbcsr_get_block_p,& dbcsr_p_type USE external_potential_types, ONLY: gth_potential_p_type,& diff --git a/src/cp_dbcsr_cholesky.F b/src/cp_dbcsr_cholesky.F index f7756f3345..a60a18ca9d 100644 --- a/src/cp_dbcsr_cholesky.F +++ b/src/cp_dbcsr_cholesky.F @@ -28,7 +28,7 @@ MODULE cp_dbcsr_cholesky USE cp_fm_types, ONLY: cp_fm_create,& cp_fm_release,& cp_fm_type - USE dbcsr_api, ONLY: dbcsr_get_info,& + USE cp_dbcsr_api, ONLY: dbcsr_get_info,& dbcsr_type USE message_passing, ONLY: mp_para_env_type #include "base/base_uses.f90" diff --git a/src/cp_dbcsr_cp2k_link.F b/src/cp_dbcsr_cp2k_link.F index 782fe7efe0..12df183875 100644 --- a/src/cp_dbcsr_cp2k_link.F +++ b/src/cp_dbcsr_cp2k_link.F @@ -23,7 +23,7 @@ MODULE cp_dbcsr_cp2k_link cite_reference USE cp_control_types, ONLY: dft_control_type USE cp_dbcsr_operations, ONLY: max_elements_per_block - USE dbcsr_api, ONLY: & + USE cp_dbcsr_api, ONLY: & dbcsr_finalize, dbcsr_get_block_p, dbcsr_get_default_config, dbcsr_get_matrix_type, & dbcsr_has_symmetry, dbcsr_reserve_blocks, dbcsr_set, dbcsr_set_config, dbcsr_type, & dbcsr_type_no_symmetry diff --git a/src/cp_dbcsr_diag.F b/src/cp_dbcsr_diag.F index 3f22b574a0..845d717706 100644 --- a/src/cp_dbcsr_diag.F +++ b/src/cp_dbcsr_diag.F @@ -34,7 +34,7 @@ MODULE cp_dbcsr_diag USE cp_fm_types, ONLY: cp_fm_create,& cp_fm_release,& cp_fm_type - USE dbcsr_api, ONLY: dbcsr_get_info,& + USE cp_dbcsr_api, ONLY: dbcsr_get_info,& dbcsr_type USE kinds, ONLY: dp USE message_passing, ONLY: mp_para_env_type diff --git a/src/cp_dbcsr_operations.F b/src/cp_dbcsr_operations.F index 6f1254c3cf..8a74801b57 100644 --- a/src/cp_dbcsr_operations.F +++ b/src/cp_dbcsr_operations.F @@ -19,7 +19,7 @@ MODULE cp_dbcsr_operations USE mathlib, ONLY: lcm, gcd USE cp_blacs_env, ONLY: cp_blacs_env_type USE cp_cfm_types, ONLY: cp_cfm_type - USE dbcsr_api, ONLY: dbcsr_distribution_get, & + USE cp_dbcsr_api, ONLY: dbcsr_distribution_get, & dbcsr_convert_sizes_to_offsets, dbcsr_add, & dbcsr_complete_redistribute, dbcsr_copy, dbcsr_create, & dbcsr_deallocate_matrix, & diff --git a/src/cp_dbcsr_output.F b/src/cp_dbcsr_output.F index 50b161e09c..9f45b3f771 100644 --- a/src/cp_dbcsr_output.F +++ b/src/cp_dbcsr_output.F @@ -24,7 +24,7 @@ MODULE cp_dbcsr_output cp_fm_type USE cp_log_handling, ONLY: cp_get_default_logger,& cp_logger_type - USE dbcsr_api, ONLY: & + USE cp_dbcsr_api, ONLY: & dbcsr_get_data_size, dbcsr_get_info, dbcsr_get_matrix_type, dbcsr_get_num_blocks, & dbcsr_iterator_blocks_left, dbcsr_iterator_next_block, dbcsr_iterator_start, & dbcsr_iterator_stop, dbcsr_iterator_type, dbcsr_type, dbcsr_type_antisymmetric, & diff --git a/src/cp_ddapc.F b/src/cp_ddapc.F index 3a38eb54e4..fbb756641b 100644 --- a/src/cp_ddapc.F +++ b/src/cp_ddapc.F @@ -29,7 +29,7 @@ MODULE cp_ddapc cp_logger_type USE cp_output_handling, ONLY: cp_print_key_finished_output,& cp_print_key_unit_nr - USE dbcsr_api, ONLY: dbcsr_copy,& + USE cp_dbcsr_api, ONLY: dbcsr_copy,& dbcsr_p_type,& dbcsr_set USE input_constants, ONLY: do_spin_density diff --git a/src/ct_methods.F b/src/ct_methods.F index d1ad5e3868..3866d3102f 100644 --- a/src/ct_methods.F +++ b/src/ct_methods.F @@ -19,7 +19,7 @@ MODULE ct_methods cp_logger_get_default_unit_nr,& cp_logger_type USE ct_types, ONLY: ct_step_env_type - USE dbcsr_api, ONLY: & + USE cp_dbcsr_api, ONLY: & dbcsr_add, dbcsr_add_on_diag, dbcsr_copy, dbcsr_create, dbcsr_desymmetrize, & dbcsr_distribution_get, dbcsr_distribution_type, dbcsr_dot, dbcsr_filter, dbcsr_finalize, & dbcsr_frobenius_norm, dbcsr_func_inverse, dbcsr_function_of_elements, dbcsr_get_diag, & diff --git a/src/ct_types.F b/src/ct_types.F index 6a51371957..4174394864 100644 --- a/src/ct_types.F +++ b/src/ct_types.F @@ -13,7 +13,7 @@ ! ************************************************************************************************** MODULE ct_types USE cp_blacs_env, ONLY: cp_blacs_env_type - USE dbcsr_api, ONLY: dbcsr_copy,& + USE cp_dbcsr_api, ONLY: dbcsr_copy,& dbcsr_release,& dbcsr_type USE input_constants, ONLY: cg_polak_ribiere,& diff --git a/src/dbcsrx/PACKAGE b/src/dbcsrx/PACKAGE index 0e6e969424..551eea95e5 100644 --- a/src/dbcsrx/PACKAGE +++ b/src/dbcsrx/PACKAGE @@ -1,5 +1,5 @@ { "description": "DBCSR eXtra functionalities", "archive": "libdbcsrx", - "requires": ["../mpiwrap", "../base"], + "requires": ["../mpiwrap", "../base", "../dbx"], } diff --git a/src/dbcsrx/dbcsr_vector.F b/src/dbcsrx/dbcsr_vector.F index 39252b269c..70c1cc3572 100644 --- a/src/dbcsrx/dbcsr_vector.F +++ b/src/dbcsrx/dbcsr_vector.F @@ -13,7 +13,7 @@ ! ************************************************************************************************** MODULE dbcsr_vector - USE dbcsr_api, ONLY: dbcsr_copy, & + USE cp_dbcsr_api, ONLY: dbcsr_copy, & dbcsr_create, & dbcsr_distribution_get, & dbcsr_distribution_new, & diff --git a/src/dbt/PACKAGE b/src/dbt/PACKAGE index 479b2c15e1..13cf777f01 100644 --- a/src/dbt/PACKAGE +++ b/src/dbt/PACKAGE @@ -1,5 +1,13 @@ { "description": "Distributed Block-sparse Tensors", - "requires": ["./tas", "../dbm", "../base", "../common", "../mpiwrap", "../offload"], + "requires": [ + "./tas", + "../dbm", + "../dbx", + "../base", + "../common", + "../mpiwrap", + "../offload", + ], "public": ["dbt_api.F"], } diff --git a/src/dbt/dbt_block.F b/src/dbt/dbt_block.F index e803873a24..86be6d4c29 100644 --- a/src/dbt/dbt_block.F +++ b/src/dbt/dbt_block.F @@ -16,7 +16,7 @@ MODULE dbt_block #:set ndims = range(2,maxdim+1) USE OMP_LIB, ONLY: omp_get_thread_num, omp_get_num_threads - USE dbcsr_api, ONLY: & + USE cp_dbcsr_api, ONLY: & dbcsr_type, dbcsr_release, & dbcsr_iterator_type, dbcsr_iterator_start, dbcsr_iterator_blocks_left, dbcsr_iterator_next_block, & dbcsr_has_symmetry, dbcsr_desymmetrize, dbcsr_get_num_blocks, dbcsr_iterator_stop, & diff --git a/src/dbt/dbt_methods.F b/src/dbt/dbt_methods.F index d89808c3b1..228dfa3206 100644 --- a/src/dbt/dbt_methods.F +++ b/src/dbt/dbt_methods.F @@ -18,7 +18,7 @@ MODULE dbt_methods #:set maxdim = maxrank #:set ndims = range(2,maxdim+1) - USE dbcsr_api, ONLY: & + USE cp_dbcsr_api, ONLY: & dbcsr_type, dbcsr_release, & dbcsr_iterator_type, dbcsr_iterator_start, dbcsr_iterator_blocks_left, dbcsr_iterator_next_block, & dbcsr_has_symmetry, dbcsr_desymmetrize, dbcsr_put_block, dbcsr_clear, dbcsr_iterator_stop diff --git a/src/dbt/dbt_types.F b/src/dbt/dbt_types.F index 456ffcc285..dd51e5e5a0 100644 --- a/src/dbt/dbt_types.F +++ b/src/dbt/dbt_types.F @@ -14,7 +14,7 @@ MODULE dbt_types #:set maxdim = maxrank #:set ndims = range(2,maxdim+1) - USE dbcsr_api, ONLY: dbcsr_type, dbcsr_get_info, dbcsr_distribution_type, dbcsr_distribution_get + USE cp_dbcsr_api, ONLY: dbcsr_type, dbcsr_get_info, dbcsr_distribution_type, dbcsr_distribution_get USE dbt_array_list_methods, ONLY: & array_list, array_offsets, create_array_list, destroy_array_list, get_array_elements, & sizes_of_arrays, sum_of_arrays, array_sublist, get_arrays, get_ith_array, array_eq_i diff --git a/src/dbt/dbt_unittest.F b/src/dbt/dbt_unittest.F index 76cc59bae6..742637faf4 100644 --- a/src/dbt/dbt_unittest.F +++ b/src/dbt/dbt_unittest.F @@ -10,7 +10,7 @@ !> \author Patrick Seewald ! ************************************************************************************************** PROGRAM dbt_unittest - USE dbcsr_api, ONLY: dbcsr_finalize_lib,& + USE cp_dbcsr_api, ONLY: dbcsr_finalize_lib,& dbcsr_init_lib USE dbm_api, ONLY: dbm_library_finalize,& dbm_library_init,& diff --git a/src/dbt/tas/PACKAGE b/src/dbt/tas/PACKAGE index 872c75b97c..b887cc8a4f 100644 --- a/src/dbt/tas/PACKAGE +++ b/src/dbt/tas/PACKAGE @@ -2,6 +2,7 @@ "description": "Tall-And-Skinny matrices", "requires": [ "../../dbm", + "../../dbx", "../../base", "../../common", "../../mpiwrap", diff --git a/src/dbt/tas/dbt_tas_unittest.F b/src/dbt/tas/dbt_tas_unittest.F index 27918a60ae..e8e4106a58 100644 --- a/src/dbt/tas/dbt_tas_unittest.F +++ b/src/dbt/tas/dbt_tas_unittest.F @@ -10,7 +10,7 @@ !> \author Patrick Seewald ! ************************************************************************************************** PROGRAM dbt_tas_unittest - USE dbcsr_api, ONLY: dbcsr_finalize_lib,& + USE cp_dbcsr_api, ONLY: dbcsr_finalize_lib,& dbcsr_init_lib USE dbm_api, ONLY: dbm_get_name,& dbm_library_finalize,& diff --git a/src/dbx/PACKAGE b/src/dbx/PACKAGE new file mode 100644 index 0000000000..47abc5038d --- /dev/null +++ b/src/dbx/PACKAGE @@ -0,0 +1,4 @@ +{ + "description": "DBCSR / DBM compatibility layer", + "requires": ["../base", "../dbm"], +} diff --git a/src/dbx/cp_dbcsr_api.F b/src/dbx/cp_dbcsr_api.F new file mode 100644 index 0000000000..324ce817a9 --- /dev/null +++ b/src/dbx/cp_dbcsr_api.F @@ -0,0 +1,235 @@ +!--------------------------------------------------------------------------------------------------! +! CP2K: A general program to perform molecular dynamics simulations ! +! Copyright 2000-2024 CP2K developers group ! +! ! +! SPDX-License-Identifier: GPL-2.0-or-later ! +!--------------------------------------------------------------------------------------------------! + +MODULE cp_dbcsr_api +USE dbcsr_api, ONLY: & + dbcsr_type_no_symmetry, dbcsr_type_symmetric, & + dbcsr_type_antisymmetric, dbcsr_transpose, & + dbcsr_no_transpose, dbcsr_type_complex_8, & + dbcsr_type_real_4, dbcsr_type_real_8, & + dbcsr_type_complex_4, dbcsr_type_complex_default, & + dbcsr_type_real_default, dbcsr_type, & + dbcsr_p_type, dbcsr_distribution_type, & + dbcsr_iterator_type, dbcsr_scalar_type, & + dbcsr_clear_mempools, dbcsr_init_lib, & + dbcsr_finalize_lib, dbcsr_set_config, & + dbcsr_get_default_config, dbcsr_print_config, & + dbcsr_reset_randmat_seed, dbcsr_mp_grid_setup, & + dbcsr_print_statistics, dbcsr_distribution_hold, & + dbcsr_distribution_release, dbcsr_distribution_new, & + dbcsr_create, dbcsr_init_p, & + dbcsr_release, dbcsr_release_p, & + dbcsr_deallocate_matrix, dbcsr_set, & + dbcsr_add, dbcsr_scale, & + dbcsr_scale_by_vector, dbcsr_transposed, & + dbcsr_multiply, dbcsr_copy, & + dbcsr_copy_into_existing, dbcsr_desymmetrize, & + dbcsr_add_on_diag, dbcsr_get_block_diag, & + dbcsr_set_diag, dbcsr_get_diag, & + dbcsr_filter, dbcsr_trace, & + dbcsr_dot, dbcsr_complete_redistribute, & + dbcsr_get_block_p, dbcsr_clear, & + dbcsr_reserve_diag_blocks, dbcsr_reserve_block2d, & + dbcsr_reserve_blocks, dbcsr_reserve_all_blocks, & + dbcsr_iterator_start, dbcsr_iterator_stop, & + dbcsr_iterator_blocks_left, dbcsr_iterator_next_block, & + dbcsr_get_info, dbcsr_distribution_get, & + dbcsr_setname, dbcsr_get_matrix_type, & + dbcsr_get_occupation, dbcsr_nblkrows_total, & + dbcsr_nblkcols_total, dbcsr_nblkrows_local, & + dbcsr_nblkcols_local, dbcsr_get_num_blocks, & + dbcsr_get_data_size, dbcsr_has_symmetry, & + dbcsr_nfullrows_total, dbcsr_nfullcols_total, & + dbcsr_get_stored_coordinates, dbcsr_valid_index, & + dbcsr_get_data_type, dbcsr_add_block_node, & + dbcsr_put_block, dbcsr_work_create, & + dbcsr_verify_matrix, dbcsr_add_work_coordinate, & + dbcsr_get_wms_data_p, dbcsr_get_data_p, & + dbcsr_set_work_size, dbcsr_finalize, & + dbcsr_replicate_all, dbcsr_sum_replicated, & + dbcsr_distribute, dbcsr_distribution_get_num_images, & + dbcsr_convert_offsets_to_sizes, dbcsr_convert_sizes_to_offsets, & + dbcsr_run_tests, dbcsr_test_mm, & + dbcsr_scalar, dbcsr_norm_frobenius, & + dbcsr_norm_maxabsnorm, dbcsr_norm_column, & + dbcsr_hadamard_product, dbcsr_func_artanh, & + dbcsr_func_dtanh, dbcsr_func_inverse, & + dbcsr_func_tanh, dbcsr_print, & + dbcsr_print_block_sum, dbcsr_checksum, & + dbcsr_maxabs, dbcsr_norm, & + dbcsr_gershgorin_norm, dbcsr_frobenius_norm, & + dbcsr_init_random, dbcsr_function_of_elements, & + dbcsr_triu, dbcsr_csr_type, & + dbcsr_csr_p_type, dbcsr_convert_csr_to_dbcsr, & + dbcsr_convert_dbcsr_to_csr, dbcsr_csr_create_from_dbcsr, & + dbcsr_csr_destroy, dbcsr_csr_create, & + dbcsr_csr_eqrow_floor_dist, dbcsr_csr_eqrow_ceil_dist, & + dbcsr_csr_dbcsr_blkrow_dist, dbcsr_csr_print_sparsity, & + dbcsr_to_csr_filter, dbcsr_csr_write, & + dbcsr_binary_write, dbcsr_binary_read, & + dbcsr_test_binary_io + + IMPLICIT NONE + + ! constants + PUBLIC :: dbcsr_type_no_symmetry + PUBLIC :: dbcsr_type_symmetric + PUBLIC :: dbcsr_type_antisymmetric + PUBLIC :: dbcsr_transpose + PUBLIC :: dbcsr_no_transpose + PUBLIC :: dbcsr_type_complex_8 + PUBLIC :: dbcsr_type_real_4 + PUBLIC :: dbcsr_type_real_8 + PUBLIC :: dbcsr_type_complex_4 + PUBLIC :: dbcsr_type_complex_default + PUBLIC :: dbcsr_type_real_default + + ! types + PUBLIC :: dbcsr_type + PUBLIC :: dbcsr_p_type + PUBLIC :: dbcsr_distribution_type + PUBLIC :: dbcsr_iterator_type + PUBLIC :: dbcsr_scalar_type + + ! lib init/finalize + PUBLIC :: dbcsr_clear_mempools + PUBLIC :: dbcsr_init_lib + PUBLIC :: dbcsr_finalize_lib + PUBLIC :: dbcsr_set_config + PUBLIC :: dbcsr_get_default_config + PUBLIC :: dbcsr_print_config + PUBLIC :: dbcsr_reset_randmat_seed + PUBLIC :: dbcsr_mp_grid_setup + PUBLIC :: dbcsr_print_statistics + + ! create / release + PUBLIC :: dbcsr_distribution_hold + PUBLIC :: dbcsr_distribution_release + PUBLIC :: dbcsr_distribution_new + PUBLIC :: dbcsr_create + PUBLIC :: dbcsr_init_p + PUBLIC :: dbcsr_release + PUBLIC :: dbcsr_release_p + PUBLIC :: dbcsr_deallocate_matrix + + ! primitive matrix operations + PUBLIC :: dbcsr_set + PUBLIC :: dbcsr_add + PUBLIC :: dbcsr_scale + PUBLIC :: dbcsr_scale_by_vector + PUBLIC :: dbcsr_transposed + PUBLIC :: dbcsr_multiply + PUBLIC :: dbcsr_copy + PUBLIC :: dbcsr_copy_into_existing + PUBLIC :: dbcsr_desymmetrize + PUBLIC :: dbcsr_add_on_diag + PUBLIC :: dbcsr_get_block_diag + PUBLIC :: dbcsr_set_diag + PUBLIC :: dbcsr_get_diag + PUBLIC :: dbcsr_filter + PUBLIC :: dbcsr_trace + PUBLIC :: dbcsr_dot + PUBLIC :: dbcsr_complete_redistribute + PUBLIC :: dbcsr_get_block_p + PUBLIC :: dbcsr_clear + + ! block reservation + PUBLIC :: dbcsr_reserve_diag_blocks + PUBLIC :: dbcsr_reserve_block2d + PUBLIC :: dbcsr_reserve_blocks + PUBLIC :: dbcsr_reserve_all_blocks + + ! iterator + PUBLIC :: dbcsr_iterator_start + PUBLIC :: dbcsr_iterator_stop + PUBLIC :: dbcsr_iterator_blocks_left + PUBLIC :: dbcsr_iterator_next_block + + ! getters / setters + PUBLIC :: dbcsr_get_info + PUBLIC :: dbcsr_distribution_get + PUBLIC :: dbcsr_setname + PUBLIC :: dbcsr_get_matrix_type + PUBLIC :: dbcsr_get_occupation + PUBLIC :: dbcsr_nblkrows_total + PUBLIC :: dbcsr_nblkcols_total + PUBLIC :: dbcsr_nblkrows_local + PUBLIC :: dbcsr_nblkcols_local + PUBLIC :: dbcsr_get_num_blocks + PUBLIC :: dbcsr_get_data_size + PUBLIC :: dbcsr_has_symmetry + PUBLIC :: dbcsr_nfullrows_total + PUBLIC :: dbcsr_nfullcols_total + PUBLIC :: dbcsr_get_stored_coordinates + PUBLIC :: dbcsr_valid_index + PUBLIC :: dbcsr_get_data_type + + ! work operations + PUBLIC :: dbcsr_add_block_node + PUBLIC :: dbcsr_put_block + PUBLIC :: dbcsr_work_create + PUBLIC :: dbcsr_verify_matrix + PUBLIC :: dbcsr_add_work_coordinate + PUBLIC :: dbcsr_get_wms_data_p + PUBLIC :: dbcsr_get_data_p + PUBLIC :: dbcsr_set_work_size + PUBLIC :: dbcsr_finalize + + ! replication + PUBLIC :: dbcsr_replicate_all + PUBLIC :: dbcsr_sum_replicated + PUBLIC :: dbcsr_distribute + + ! misc + PUBLIC :: dbcsr_distribution_get_num_images + PUBLIC :: dbcsr_convert_offsets_to_sizes + PUBLIC :: dbcsr_convert_sizes_to_offsets + PUBLIC :: dbcsr_run_tests + PUBLIC :: dbcsr_test_mm + PUBLIC :: dbcsr_scalar + + ! high level matrix functions + PUBLIC :: dbcsr_norm_frobenius + PUBLIC :: dbcsr_norm_maxabsnorm + PUBLIC :: dbcsr_norm_column + PUBLIC :: dbcsr_hadamard_product + PUBLIC :: dbcsr_func_artanh + PUBLIC :: dbcsr_func_dtanh + PUBLIC :: dbcsr_func_inverse + PUBLIC :: dbcsr_func_tanh + PUBLIC :: dbcsr_print + PUBLIC :: dbcsr_print_block_sum + PUBLIC :: dbcsr_checksum + PUBLIC :: dbcsr_maxabs + PUBLIC :: dbcsr_norm + PUBLIC :: dbcsr_gershgorin_norm + PUBLIC :: dbcsr_frobenius_norm + PUBLIC :: dbcsr_init_random + PUBLIC :: dbcsr_function_of_elements + PUBLIC :: dbcsr_triu + + ! csr conversion + PUBLIC :: dbcsr_csr_type + PUBLIC :: dbcsr_csr_p_type + PUBLIC :: dbcsr_convert_csr_to_dbcsr + PUBLIC :: dbcsr_convert_dbcsr_to_csr + PUBLIC :: dbcsr_csr_create_from_dbcsr + PUBLIC :: dbcsr_csr_destroy + PUBLIC :: dbcsr_csr_create + PUBLIC :: dbcsr_csr_eqrow_floor_dist + PUBLIC :: dbcsr_csr_eqrow_ceil_dist + PUBLIC :: dbcsr_csr_dbcsr_blkrow_dist + PUBLIC :: dbcsr_csr_print_sparsity + PUBLIC :: dbcsr_to_csr_filter + PUBLIC :: dbcsr_csr_write + + ! binary io + PUBLIC :: dbcsr_binary_write + PUBLIC :: dbcsr_binary_read + PUBLIC :: dbcsr_test_binary_io + +END MODULE cp_dbcsr_api diff --git a/src/dft_plus_u.F b/src/dft_plus_u.F index 89e764907e..3adbc5c5c3 100644 --- a/src/dft_plus_u.F +++ b/src/dft_plus_u.F @@ -45,7 +45,7 @@ MODULE dft_plus_u cp_print_key_should_output,& cp_print_key_unit_nr,& low_print_level - USE dbcsr_api, ONLY: & + USE cp_dbcsr_api, ONLY: & dbcsr_deallocate_matrix, dbcsr_get_block_diag, dbcsr_get_block_p, & dbcsr_iterator_blocks_left, dbcsr_iterator_next_block, dbcsr_iterator_start, & dbcsr_iterator_stop, dbcsr_iterator_type, dbcsr_p_type, dbcsr_set, dbcsr_type diff --git a/src/distribution_methods.F b/src/distribution_methods.F index f02a882e45..9cee23b7ae 100644 --- a/src/distribution_methods.F +++ b/src/distribution_methods.F @@ -38,7 +38,7 @@ MODULE distribution_methods cp_print_key_finished_output,& cp_print_key_should_output,& cp_print_key_unit_nr - USE dbcsr_api, ONLY: dbcsr_distribution_get_num_images + USE cp_dbcsr_api, ONLY: dbcsr_distribution_get_num_images USE distribution_1d_types, ONLY: distribution_1d_create,& distribution_1d_type USE distribution_2d_types, ONLY: distribution_2d_create,& diff --git a/src/dm_ls_chebyshev.F b/src/dm_ls_chebyshev.F index e622316756..ca7ce72c84 100644 --- a/src/dm_ls_chebyshev.F +++ b/src/dm_ls_chebyshev.F @@ -20,7 +20,7 @@ MODULE dm_ls_chebyshev cp_print_key_finished_output,& cp_print_key_should_output,& cp_print_key_unit_nr - USE dbcsr_api, ONLY: & + USE cp_dbcsr_api, ONLY: & dbcsr_add, dbcsr_add_on_diag, dbcsr_copy, dbcsr_create, dbcsr_frobenius_norm, & dbcsr_get_info, dbcsr_get_occupation, dbcsr_multiply, dbcsr_release, dbcsr_scale, & dbcsr_set, dbcsr_trace, dbcsr_type, dbcsr_type_no_symmetry diff --git a/src/dm_ls_scf.F b/src/dm_ls_scf.F index b672e65875..3c336c6ce4 100644 --- a/src/dm_ls_scf.F +++ b/src/dm_ls_scf.F @@ -22,7 +22,7 @@ MODULE dm_ls_scf USE cp_log_handling, ONLY: cp_get_default_logger,& cp_logger_get_default_unit_nr,& cp_logger_type - USE dbcsr_api, ONLY: & + USE cp_dbcsr_api, ONLY: & dbcsr_add, dbcsr_binary_read, dbcsr_binary_write, dbcsr_checksum, dbcsr_copy, & dbcsr_create, dbcsr_distribution_type, dbcsr_filter, dbcsr_get_info, dbcsr_get_occupation, & dbcsr_multiply, dbcsr_p_type, dbcsr_release, dbcsr_scale, dbcsr_set, dbcsr_type, & diff --git a/src/dm_ls_scf_create.F b/src/dm_ls_scf_create.F index 2eedc09e50..db4cc25995 100644 --- a/src/dm_ls_scf_create.F +++ b/src/dm_ls_scf_create.F @@ -25,7 +25,7 @@ MODULE dm_ls_scf_create USE cp_log_handling, ONLY: cp_get_default_logger,& cp_logger_get_default_unit_nr,& cp_logger_type - USE dbcsr_api, ONLY: dbcsr_p_type + USE cp_dbcsr_api, ONLY: dbcsr_p_type USE dm_ls_scf_types, ONLY: ls_scf_env_type USE input_constants, ONLY: & ls_cluster_atomic, ls_cluster_molecular, ls_s_inversion_hotelling, ls_s_inversion_none, & diff --git a/src/dm_ls_scf_curvy.F b/src/dm_ls_scf_curvy.F index 7eff9c1bcd..bebfcb840c 100644 --- a/src/dm_ls_scf_curvy.F +++ b/src/dm_ls_scf_curvy.F @@ -18,7 +18,7 @@ MODULE dm_ls_scf_curvy USE cp_log_handling, ONLY: cp_get_default_logger,& cp_logger_get_default_unit_nr,& cp_logger_type - USE dbcsr_api, ONLY: & + USE cp_dbcsr_api, ONLY: & dbcsr_add, dbcsr_copy, dbcsr_create, dbcsr_dot, dbcsr_filter, dbcsr_frobenius_norm, & dbcsr_multiply, dbcsr_norm, dbcsr_release, dbcsr_scale, dbcsr_set, dbcsr_transposed, & dbcsr_type, dbcsr_type_no_symmetry diff --git a/src/dm_ls_scf_methods.F b/src/dm_ls_scf_methods.F index ed8b17a894..02276d8983 100644 --- a/src/dm_ls_scf_methods.F +++ b/src/dm_ls_scf_methods.F @@ -16,7 +16,7 @@ MODULE dm_ls_scf_methods USE cp_log_handling, ONLY: cp_get_default_logger,& cp_logger_get_default_unit_nr,& cp_logger_type - USE dbcsr_api, ONLY: & + USE cp_dbcsr_api, ONLY: & dbcsr_add, dbcsr_add_on_diag, dbcsr_copy, dbcsr_create, dbcsr_desymmetrize, dbcsr_dot, & dbcsr_filter, dbcsr_finalize, dbcsr_frobenius_norm, dbcsr_get_data_type, & dbcsr_get_occupation, dbcsr_iterator_blocks_left, dbcsr_iterator_next_block, & diff --git a/src/dm_ls_scf_qs.F b/src/dm_ls_scf_qs.F index da90275a05..952401439a 100644 --- a/src/dm_ls_scf_qs.F +++ b/src/dm_ls_scf_qs.F @@ -21,7 +21,7 @@ MODULE dm_ls_scf_qs cp_logger_get_default_unit_nr,& cp_logger_type USE cp_realspace_grid_cube, ONLY: cp_pw_to_cube - USE dbcsr_api, ONLY: & + USE cp_dbcsr_api, ONLY: & dbcsr_complete_redistribute, dbcsr_copy, dbcsr_copy_into_existing, dbcsr_create, & dbcsr_desymmetrize, dbcsr_distribution_get, dbcsr_distribution_hold, & dbcsr_distribution_new, dbcsr_distribution_release, dbcsr_distribution_type, & diff --git a/src/dm_ls_scf_types.F b/src/dm_ls_scf_types.F index d52486e89d..6e4c5886cf 100644 --- a/src/dm_ls_scf_types.F +++ b/src/dm_ls_scf_types.F @@ -13,7 +13,7 @@ !> \author Joost VandeVondele ! ************************************************************************************************** MODULE dm_ls_scf_types - USE dbcsr_api, ONLY: dbcsr_release,& + USE cp_dbcsr_api, ONLY: dbcsr_release,& dbcsr_type USE input_constants, ONLY: ls_cluster_atomic,& ls_cluster_molecular diff --git a/src/domain_submatrix_methods.F b/src/domain_submatrix_methods.F index 25faeccf32..749340e001 100644 --- a/src/domain_submatrix_methods.F +++ b/src/domain_submatrix_methods.F @@ -16,7 +16,7 @@ MODULE domain_submatrix_methods USE cp_log_handling, ONLY: cp_get_default_logger,& cp_logger_get_default_unit_nr,& cp_logger_type - USE dbcsr_api, ONLY: & + USE cp_dbcsr_api, ONLY: & dbcsr_distribution_get, dbcsr_distribution_type, dbcsr_filter, dbcsr_finalize, & dbcsr_get_block_p, dbcsr_get_info, dbcsr_get_matrix_type, dbcsr_get_stored_coordinates, & dbcsr_iterator_blocks_left, dbcsr_iterator_next_block, dbcsr_iterator_start, & diff --git a/src/ec_efield_local.F b/src/ec_efield_local.F index 7d281fb736..43e1f8211a 100644 --- a/src/ec_efield_local.F +++ b/src/ec_efield_local.F @@ -22,7 +22,7 @@ MODULE ec_efield_local USE cell_types, ONLY: cell_type,& pbc USE cp_control_types, ONLY: dft_control_type - USE dbcsr_api, ONLY: dbcsr_add,& + USE cp_dbcsr_api, ONLY: dbcsr_add,& dbcsr_copy,& dbcsr_get_block_p,& dbcsr_p_type,& diff --git a/src/ec_env_types.F b/src/ec_env_types.F index 9680139c9d..f0590e3177 100644 --- a/src/ec_env_types.F +++ b/src/ec_env_types.F @@ -13,7 +13,7 @@ ! ************************************************************************************************** MODULE ec_env_types USE cp_dbcsr_operations, ONLY: dbcsr_deallocate_matrix_set - USE dbcsr_api, ONLY: dbcsr_p_type + USE cp_dbcsr_api, ONLY: dbcsr_p_type USE dm_ls_scf_types, ONLY: ls_scf_env_type,& ls_scf_release USE hfx_types, ONLY: hfx_release,& diff --git a/src/ec_methods.F b/src/ec_methods.F index 3900464ce3..6591516975 100644 --- a/src/ec_methods.F +++ b/src/ec_methods.F @@ -22,7 +22,7 @@ MODULE ec_methods USE cp_fm_types, ONLY: cp_fm_get_info,& cp_fm_type USE cp_log_handling, ONLY: cp_to_string - USE dbcsr_api, ONLY: dbcsr_init_p,& + USE cp_dbcsr_api, ONLY: dbcsr_init_p,& dbcsr_type,& dbcsr_type_no_symmetry USE input_section_types, ONLY: section_vals_type diff --git a/src/ec_orth_solver.F b/src/ec_orth_solver.F index 5e0b9e87bb..81c42c5f89 100644 --- a/src/ec_orth_solver.F +++ b/src/ec_orth_solver.F @@ -19,7 +19,7 @@ MODULE ec_orth_solver USE cp_dbcsr_operations, ONLY: dbcsr_allocate_matrix_set,& dbcsr_deallocate_matrix_set USE cp_external_control, ONLY: external_control - USE dbcsr_api, ONLY: & + USE cp_dbcsr_api, ONLY: & dbcsr_add, dbcsr_add_on_diag, dbcsr_checksum, dbcsr_copy, dbcsr_create, & dbcsr_desymmetrize, dbcsr_dot, dbcsr_filter, dbcsr_finalize, dbcsr_get_info, & dbcsr_multiply, dbcsr_p_type, dbcsr_release, dbcsr_scale, dbcsr_set, dbcsr_transposed, & diff --git a/src/ed_analysis.F b/src/ed_analysis.F index 112f1cc929..17a0946069 100644 --- a/src/ed_analysis.F +++ b/src/ed_analysis.F @@ -30,7 +30,7 @@ MODULE ed_analysis cp_fm_create, cp_fm_get_diag, cp_fm_get_element, cp_fm_get_info, cp_fm_get_submatrix, & cp_fm_release, cp_fm_set_all, cp_fm_set_element, cp_fm_set_submatrix, cp_fm_to_fm, & cp_fm_type - USE dbcsr_api, ONLY: & + USE cp_dbcsr_api, ONLY: & dbcsr_add, dbcsr_copy, dbcsr_create, dbcsr_distribution_type, dbcsr_dot, dbcsr_get_info, & dbcsr_p_type, dbcsr_release, dbcsr_reserve_diag_blocks, dbcsr_scale, dbcsr_set, & dbcsr_type, dbcsr_type_symmetric diff --git a/src/efield_tb_methods.F b/src/efield_tb_methods.F index c8f3d3a0d8..147d6a1664 100644 --- a/src/efield_tb_methods.F +++ b/src/efield_tb_methods.F @@ -15,7 +15,7 @@ MODULE efield_tb_methods USE cell_types, ONLY: cell_type,& pbc USE cp_control_types, ONLY: dft_control_type - USE dbcsr_api, ONLY: dbcsr_get_block_p,& + USE cp_dbcsr_api, ONLY: dbcsr_get_block_p,& dbcsr_iterator_blocks_left,& dbcsr_iterator_next_block,& dbcsr_iterator_start,& diff --git a/src/efield_utils.F b/src/efield_utils.F index 19476c59ba..48e2818310 100644 --- a/src/efield_utils.F +++ b/src/efield_utils.F @@ -18,7 +18,7 @@ MODULE efield_utils efield_type USE cp_dbcsr_operations, ONLY: dbcsr_allocate_matrix_set,& dbcsr_deallocate_matrix_set - USE dbcsr_api, ONLY: dbcsr_add,& + USE cp_dbcsr_api, ONLY: dbcsr_add,& dbcsr_copy,& dbcsr_p_type,& dbcsr_set diff --git a/src/emd/PACKAGE b/src/emd/PACKAGE index 61cab18404..e9af768351 100644 --- a/src/emd/PACKAGE +++ b/src/emd/PACKAGE @@ -12,5 +12,6 @@ "../pw", "../pw_env", "../arnoldi", + "../dbx", ], } diff --git a/src/emd/rt_delta_pulse.F b/src/emd/rt_delta_pulse.F index 30cdfbe10a..f7c69b7d07 100644 --- a/src/emd/rt_delta_pulse.F +++ b/src/emd/rt_delta_pulse.F @@ -50,7 +50,7 @@ MODULE rt_delta_pulse USE cp_log_handling, ONLY: cp_get_default_logger,& cp_logger_type USE cp_output_handling, ONLY: cp_print_key_unit_nr - USE dbcsr_api, ONLY: & + USE cp_dbcsr_api, ONLY: & dbcsr_add, dbcsr_copy, dbcsr_create, dbcsr_deallocate_matrix, dbcsr_get_info, & dbcsr_init_p, dbcsr_p_type, dbcsr_set, dbcsr_type, dbcsr_type_antisymmetric, & dbcsr_type_symmetric diff --git a/src/emd/rt_hfx_utils.F b/src/emd/rt_hfx_utils.F index 8a631887e7..b0f2ac65f5 100644 --- a/src/emd/rt_hfx_utils.F +++ b/src/emd/rt_hfx_utils.F @@ -19,7 +19,7 @@ MODULE rt_hfx_utils USE cp_dbcsr_cp2k_link, ONLY: cp_dbcsr_alloc_block_from_nbl USE cp_dbcsr_operations, ONLY: dbcsr_allocate_matrix_set,& dbcsr_deallocate_matrix_set - USE dbcsr_api, ONLY: dbcsr_create,& + USE cp_dbcsr_api, ONLY: dbcsr_create,& dbcsr_p_type,& dbcsr_set,& dbcsr_type_antisymmetric diff --git a/src/emd/rt_make_propagators.F b/src/emd/rt_make_propagators.F index 635e641821..61dd10971d 100644 --- a/src/emd/rt_make_propagators.F +++ b/src/emd/rt_make_propagators.F @@ -21,7 +21,7 @@ MODULE rt_make_propagators cp_fm_release,& cp_fm_to_fm,& cp_fm_type - USE dbcsr_api, ONLY: dbcsr_copy,& + USE cp_dbcsr_api, ONLY: dbcsr_copy,& dbcsr_create,& dbcsr_deallocate_matrix,& dbcsr_p_type,& diff --git a/src/emd/rt_projection_mo_utils.F b/src/emd/rt_projection_mo_utils.F index 92bf89a3ed..2ab9637e8a 100644 --- a/src/emd/rt_projection_mo_utils.F +++ b/src/emd/rt_projection_mo_utils.F @@ -34,7 +34,7 @@ MODULE rt_projection_mo_utils cp_print_key_generate_filename,& cp_print_key_should_output,& cp_print_key_unit_nr - USE dbcsr_api, ONLY: dbcsr_p_type + USE cp_dbcsr_api, ONLY: dbcsr_p_type USE input_constants, ONLY: proj_mo_ref_scf,& proj_mo_ref_xas_tdp USE input_section_types, ONLY: section_vals_get,& diff --git a/src/emd/rt_propagation_methods.F b/src/emd/rt_propagation_methods.F index 649e132429..17df0ecd8f 100644 --- a/src/emd/rt_propagation_methods.F +++ b/src/emd/rt_propagation_methods.F @@ -40,7 +40,7 @@ MODULE rt_propagation_methods cp_logger_get_default_unit_nr,& cp_logger_type,& cp_to_string - USE dbcsr_api, ONLY: & + USE cp_dbcsr_api, ONLY: & dbcsr_add, dbcsr_copy, dbcsr_create, dbcsr_deallocate_matrix, dbcsr_desymmetrize, & dbcsr_filter, dbcsr_frobenius_norm, dbcsr_get_block_p, dbcsr_init_p, & dbcsr_iterator_blocks_left, dbcsr_iterator_next_block, dbcsr_iterator_start, & diff --git a/src/emd/rt_propagation_output.F b/src/emd/rt_propagation_output.F index 175a0b745b..4c4f316a21 100644 --- a/src/emd/rt_propagation_output.F +++ b/src/emd/rt_propagation_output.F @@ -36,7 +36,7 @@ MODULE rt_propagation_output cp_print_key_should_output,& cp_print_key_unit_nr USE cp_realspace_grid_cube, ONLY: cp_pw_to_cube - USE dbcsr_api, ONLY: & + USE cp_dbcsr_api, ONLY: & dbcsr_add, dbcsr_binary_write, dbcsr_checksum, dbcsr_copy, dbcsr_create, & dbcsr_deallocate_matrix, dbcsr_desymmetrize, dbcsr_filter, dbcsr_get_info, & dbcsr_get_occupation, dbcsr_init_p, dbcsr_iterator_blocks_left, dbcsr_iterator_next_block, & diff --git a/src/emd/rt_propagation_utils.F b/src/emd/rt_propagation_utils.F index 19fac8484c..99a5227394 100644 --- a/src/emd/rt_propagation_utils.F +++ b/src/emd/rt_propagation_utils.F @@ -34,7 +34,7 @@ MODULE rt_propagation_utils cp_print_key_should_output,& cp_print_key_unit_nr USE cp_realspace_grid_cube, ONLY: cp_pw_to_cube - USE dbcsr_api, ONLY: & + USE cp_dbcsr_api, ONLY: & dbcsr_add, dbcsr_binary_read, dbcsr_checksum, dbcsr_copy, dbcsr_copy_into_existing, & dbcsr_create, dbcsr_deallocate_matrix, dbcsr_desymmetrize, dbcsr_distribution_type, & dbcsr_filter, dbcsr_get_info, dbcsr_iterator_blocks_left, dbcsr_iterator_next_block, & diff --git a/src/emd/rt_propagator_init.F b/src/emd/rt_propagator_init.F index 0b773d139e..8c4cbbe0fa 100644 --- a/src/emd/rt_propagator_init.F +++ b/src/emd/rt_propagator_init.F @@ -30,7 +30,7 @@ MODULE rt_propagator_init USE cp_log_handling, ONLY: cp_get_default_logger,& cp_logger_get_default_unit_nr,& cp_logger_type - USE dbcsr_api, ONLY: & + USE cp_dbcsr_api, ONLY: & dbcsr_copy, dbcsr_create, dbcsr_deallocate_matrix, dbcsr_filter, dbcsr_multiply, & dbcsr_p_type, dbcsr_scale, dbcsr_set, dbcsr_type USE input_constants, ONLY: do_arnoldi,& diff --git a/src/energy_corrections.F b/src/energy_corrections.F index 5acc0723b1..50914f4e6e 100644 --- a/src/energy_corrections.F +++ b/src/energy_corrections.F @@ -59,7 +59,7 @@ MODULE energy_corrections USE cp_result_methods, ONLY: cp_results_erase,& put_results USE cp_result_types, ONLY: cp_result_type - USE dbcsr_api, ONLY: & + USE cp_dbcsr_api, ONLY: & dbcsr_add, dbcsr_copy, dbcsr_create, dbcsr_desymmetrize, dbcsr_distribution_type, & dbcsr_dot, dbcsr_filter, dbcsr_get_info, dbcsr_init_p, dbcsr_multiply, dbcsr_p_type, & dbcsr_release, dbcsr_scale, dbcsr_set, dbcsr_type, dbcsr_type_no_symmetry, & diff --git a/src/et_coupling.F b/src/et_coupling.F index e4a134aa8c..5c2b8c281f 100644 --- a/src/et_coupling.F +++ b/src/et_coupling.F @@ -29,7 +29,7 @@ MODULE et_coupling cp_to_string USE cp_output_handling, ONLY: cp_print_key_finished_output,& cp_print_key_unit_nr - USE dbcsr_api, ONLY: dbcsr_p_type + USE cp_dbcsr_api, ONLY: dbcsr_p_type USE input_section_types, ONLY: section_vals_get_subs_vals,& section_vals_type USE kinds, ONLY: dp diff --git a/src/et_coupling_proj.F b/src/et_coupling_proj.F index 53b251fe55..f115ac0061 100644 --- a/src/et_coupling_proj.F +++ b/src/et_coupling_proj.F @@ -41,7 +41,7 @@ MODULE et_coupling_proj cp_print_key_should_output,& cp_print_key_unit_nr USE cp_realspace_grid_cube, ONLY: cp_pw_to_cube - USE dbcsr_api, ONLY: dbcsr_p_type + USE cp_dbcsr_api, ONLY: dbcsr_p_type USE input_section_types, ONLY: section_get_ivals,& section_get_lval,& section_vals_get,& diff --git a/src/et_coupling_types.F b/src/et_coupling_types.F index 90ec28663c..8263337f39 100644 --- a/src/et_coupling_types.F +++ b/src/et_coupling_types.F @@ -13,7 +13,7 @@ MODULE et_coupling_types USE cp_fm_types, ONLY: cp_fm_release,& cp_fm_type - USE dbcsr_api, ONLY: dbcsr_p_type + USE cp_dbcsr_api, ONLY: dbcsr_p_type USE kinds, ONLY: dp #include "./base/base_uses.f90" diff --git a/src/ex_property_calculation.F b/src/ex_property_calculation.F index b77fed07bf..9801de19c0 100644 --- a/src/ex_property_calculation.F +++ b/src/ex_property_calculation.F @@ -29,7 +29,7 @@ MODULE ex_property_calculation USE cp_result_methods, ONLY: cp_results_erase,& put_results USE cp_result_types, ONLY: cp_result_type - USE dbcsr_api, ONLY: dbcsr_add,& + USE cp_dbcsr_api, ONLY: dbcsr_add,& dbcsr_copy,& dbcsr_create,& dbcsr_dot,& diff --git a/src/exstates_types.F b/src/exstates_types.F index c5fb2406a5..4938421c76 100644 --- a/src/exstates_types.F +++ b/src/exstates_types.F @@ -15,7 +15,7 @@ MODULE exstates_types USE cp_dbcsr_operations, ONLY: dbcsr_deallocate_matrix_set USE cp_fm_types, ONLY: cp_fm_release,& cp_fm_type - USE dbcsr_api, ONLY: dbcsr_p_type + USE cp_dbcsr_api, ONLY: dbcsr_p_type USE input_constants, ONLY: xc_kernel_method_best USE input_section_types, ONLY: section_vals_type,& section_vals_val_get diff --git a/src/f77_interface.F b/src/f77_interface.F index af9d707305..c6e947e285 100644 --- a/src/f77_interface.F +++ b/src/f77_interface.F @@ -43,7 +43,7 @@ MODULE f77_interface cp_subsys_set,& cp_subsys_type,& unpack_subsys_particles - USE dbcsr_api, ONLY: dbcsr_finalize_lib,& + USE cp_dbcsr_api, ONLY: dbcsr_finalize_lib,& dbcsr_init_lib USE dbm_api, ONLY: dbm_library_finalize,& dbm_library_init diff --git a/src/gw_communication.F b/src/gw_communication.F index d70dc885a4..f944baba5d 100644 --- a/src/gw_communication.F +++ b/src/gw_communication.F @@ -11,7 +11,7 @@ !> \date 08.2023 ! ************************************************************************************************** MODULE gw_communication - USE dbcsr_api, ONLY: & + USE cp_dbcsr_api, ONLY: & dbcsr_copy, dbcsr_create, dbcsr_filter, dbcsr_finalize, dbcsr_get_info, & dbcsr_get_stored_coordinates, dbcsr_iterator_blocks_left, dbcsr_iterator_next_block, & dbcsr_iterator_start, dbcsr_iterator_stop, dbcsr_iterator_type, dbcsr_release, & diff --git a/src/gw_methods.F b/src/gw_methods.F index 64bd738fb2..4faea443ea 100644 --- a/src/gw_methods.F +++ b/src/gw_methods.F @@ -41,7 +41,7 @@ MODULE gw_methods USE cp_output_handling, ONLY: cp_p_file,& cp_print_key_should_output,& cp_print_key_unit_nr - USE dbcsr_api, ONLY: & + USE cp_dbcsr_api, ONLY: & dbcsr_add, dbcsr_copy, dbcsr_create, dbcsr_deallocate_matrix, dbcsr_filter, & dbcsr_get_block_p, dbcsr_iterator_blocks_left, dbcsr_iterator_next_block, & dbcsr_iterator_start, dbcsr_iterator_stop, dbcsr_iterator_type, dbcsr_p_type, & diff --git a/src/gw_utils.F b/src/gw_utils.F index 8805ee1040..8442fd12ff 100644 --- a/src/gw_utils.F +++ b/src/gw_utils.F @@ -34,7 +34,7 @@ MODULE gw_utils USE cp_log_handling, ONLY: cp_get_default_logger,& cp_logger_type USE cp_output_handling, ONLY: cp_print_key_generate_filename - USE dbcsr_api, ONLY: dbcsr_create,& + USE cp_dbcsr_api, ONLY: dbcsr_create,& dbcsr_p_type USE dbt_api, ONLY: & dbt_clear, dbt_create, dbt_destroy, dbt_filter, dbt_iterator_blocks_left, & diff --git a/src/hfx_admm_utils.F b/src/hfx_admm_utils.F index d2b6997d48..732de43222 100644 --- a/src/hfx_admm_utils.F +++ b/src/hfx_admm_utils.F @@ -47,7 +47,7 @@ MODULE hfx_admm_utils cp_logger_get_default_io_unit,& cp_logger_type,& cp_to_string - USE dbcsr_api, ONLY: dbcsr_add,& + USE cp_dbcsr_api, ONLY: dbcsr_add,& dbcsr_copy,& dbcsr_create,& dbcsr_init_p,& diff --git a/src/hfx_communication.F b/src/hfx_communication.F index bffd62c9c1..c32fcbc5ea 100644 --- a/src/hfx_communication.F +++ b/src/hfx_communication.F @@ -15,7 +15,7 @@ MODULE hfx_communication USE atomic_kind_types, ONLY: atomic_kind_type,& get_atomic_kind_set USE cp_control_types, ONLY: dft_control_type - USE dbcsr_api, ONLY: dbcsr_get_block_p,& + USE cp_dbcsr_api, ONLY: dbcsr_get_block_p,& dbcsr_iterator_blocks_left,& dbcsr_iterator_next_block,& dbcsr_iterator_start,& diff --git a/src/hfx_derivatives.F b/src/hfx_derivatives.F index dd039b7884..948db622ba 100644 --- a/src/hfx_derivatives.F +++ b/src/hfx_derivatives.F @@ -27,7 +27,7 @@ MODULE hfx_derivatives cp_print_key_should_output, & cp_print_key_unit_nr USE message_passing, ONLY: mp_para_env_type - USE dbcsr_api, ONLY: dbcsr_get_matrix_type, & + USE cp_dbcsr_api, ONLY: dbcsr_get_matrix_type, & dbcsr_p_type, & dbcsr_type_antisymmetric USE gamma, ONLY: init_md_ftable diff --git a/src/hfx_energy_potential.F b/src/hfx_energy_potential.F index 9be537d636..00cbe42aeb 100644 --- a/src/hfx_energy_potential.F +++ b/src/hfx_energy_potential.F @@ -30,7 +30,7 @@ MODULE hfx_energy_potential cp_print_key_should_output, & cp_print_key_unit_nr USE message_passing, ONLY: mp_para_env_type - USE dbcsr_api, ONLY: dbcsr_copy, & + USE cp_dbcsr_api, ONLY: dbcsr_copy, & dbcsr_dot, & dbcsr_get_matrix_type, & dbcsr_p_type, & diff --git a/src/hfx_exx.F b/src/hfx_exx.F index 703fc55e32..4703db21b3 100644 --- a/src/hfx_exx.F +++ b/src/hfx_exx.F @@ -27,7 +27,7 @@ MODULE hfx_exx USE cp_log_handling, ONLY: cp_get_default_logger,& cp_logger_get_default_unit_nr,& cp_logger_type - USE dbcsr_api, ONLY: dbcsr_add,& + USE cp_dbcsr_api, ONLY: dbcsr_add,& dbcsr_copy,& dbcsr_create,& dbcsr_p_type,& diff --git a/src/hfx_pw_methods.F b/src/hfx_pw_methods.F index 4fcb73f27b..badd87435e 100644 --- a/src/hfx_pw_methods.F +++ b/src/hfx_pw_methods.F @@ -26,7 +26,7 @@ MODULE hfx_pw_methods cp_logger_type USE cp_output_handling, ONLY: cp_print_key_finished_output,& cp_print_key_unit_nr - USE dbcsr_api, ONLY: dbcsr_type + USE cp_dbcsr_api, ONLY: dbcsr_type USE input_constants, ONLY: do_potential_coulomb,& do_potential_short,& do_potential_truncated diff --git a/src/hfx_ri.F b/src/hfx_ri.F index 481939f782..e34935dd39 100644 --- a/src/hfx_ri.F +++ b/src/hfx_ri.F @@ -41,7 +41,7 @@ MODULE hfx_ri cp_print_key_finished_output,& cp_print_key_should_output,& cp_print_key_unit_nr - USE dbcsr_api, ONLY: & + USE cp_dbcsr_api, ONLY: & dbcsr_add, dbcsr_add_on_diag, dbcsr_complete_redistribute, dbcsr_copy, dbcsr_create, & dbcsr_desymmetrize, dbcsr_distribution_get, dbcsr_distribution_release, & dbcsr_distribution_type, dbcsr_dot, dbcsr_filter, dbcsr_frobenius_norm, dbcsr_get_info, & diff --git a/src/hfx_ri_kp.F b/src/hfx_ri_kp.F index 91de3791ee..acd24bae83 100644 --- a/src/hfx_ri_kp.F +++ b/src/hfx_ri_kp.F @@ -32,7 +32,7 @@ MODULE hfx_ri_kp USE cp_dbcsr_cp2k_link, ONLY: cp_dbcsr_alloc_block_from_nbl USE cp_dbcsr_diag, ONLY: cp_dbcsr_power USE cp_dbcsr_operations, ONLY: cp_dbcsr_dist2d_to_dist - USE dbcsr_api, ONLY: & + USE cp_dbcsr_api, ONLY: & dbcsr_add, dbcsr_clear, dbcsr_copy, dbcsr_create, dbcsr_distribution_get, & dbcsr_distribution_new, dbcsr_distribution_release, dbcsr_distribution_type, dbcsr_dot, & dbcsr_filter, dbcsr_finalize, dbcsr_get_block_p, dbcsr_get_info, & diff --git a/src/hfx_types.F b/src/hfx_types.F index 9c9b1f7ac1..b3e82412af 100644 --- a/src/hfx_types.F +++ b/src/hfx_types.F @@ -37,7 +37,7 @@ MODULE hfx_types USE cp_output_handling, ONLY: cp_print_key_finished_output,& cp_print_key_unit_nr USE cp_units, ONLY: cp_unit_from_cp2k - USE dbcsr_api, ONLY: dbcsr_release,& + USE cp_dbcsr_api, ONLY: dbcsr_release,& dbcsr_type USE dbt_api, ONLY: & dbt_create, dbt_default_distvec, dbt_destroy, dbt_distribution_destroy, & diff --git a/src/iao_analysis.F b/src/iao_analysis.F index 864a24e929..155af676f5 100644 --- a/src/iao_analysis.F +++ b/src/iao_analysis.F @@ -56,7 +56,7 @@ MODULE iao_analysis USE cp_output_handling, ONLY: cp_print_key_finished_output,& cp_print_key_unit_nr USE cp_realspace_grid_cube, ONLY: cp_pw_to_cube - USE dbcsr_api, ONLY: & + USE cp_dbcsr_api, ONLY: & dbcsr_copy, dbcsr_create, dbcsr_distribution_type, dbcsr_get_block_p, dbcsr_get_info, & dbcsr_iterator_blocks_left, dbcsr_iterator_next_block, dbcsr_iterator_start, & dbcsr_iterator_stop, dbcsr_iterator_type, dbcsr_multiply, dbcsr_p_type, dbcsr_release, & diff --git a/src/iterate_matrix.F b/src/iterate_matrix.F index 45181b39d1..0d57a6cdee 100644 --- a/src/iterate_matrix.F +++ b/src/iterate_matrix.F @@ -18,7 +18,7 @@ MODULE iterate_matrix USE cp_log_handling, ONLY: cp_get_default_logger,& cp_logger_get_default_unit_nr,& cp_logger_type - USE dbcsr_api, ONLY: & + USE cp_dbcsr_api, ONLY: & dbcsr_add, dbcsr_add_on_diag, dbcsr_copy, dbcsr_create, dbcsr_desymmetrize, & dbcsr_distribution_get, dbcsr_distribution_type, dbcsr_filter, dbcsr_frobenius_norm, & dbcsr_gershgorin_norm, dbcsr_get_diag, dbcsr_get_info, dbcsr_get_matrix_type, & diff --git a/src/kg_correction.F b/src/kg_correction.F index 7cc604563f..4c92c8c440 100644 --- a/src/kg_correction.F +++ b/src/kg_correction.F @@ -17,7 +17,7 @@ MODULE kg_correction USE cp_log_handling, ONLY: cp_get_default_logger,& cp_logger_get_default_unit_nr,& cp_logger_type - USE dbcsr_api, ONLY: dbcsr_add,& + USE cp_dbcsr_api, ONLY: dbcsr_add,& dbcsr_dot,& dbcsr_p_type USE ec_methods, ONLY: create_kernel diff --git a/src/kg_environment_types.F b/src/kg_environment_types.F index db9ba5abc8..f7461c3f93 100644 --- a/src/kg_environment_types.F +++ b/src/kg_environment_types.F @@ -14,7 +14,7 @@ ! ************************************************************************************************** MODULE kg_environment_types USE cp_dbcsr_operations, ONLY: dbcsr_deallocate_matrix_set - USE dbcsr_api, ONLY: dbcsr_p_type + USE cp_dbcsr_api, ONLY: dbcsr_p_type USE input_section_types, ONLY: section_vals_type USE integration_grid_types, ONLY: deallocate_intgrid,& integration_grid_type diff --git a/src/kg_tnadd_mat.F b/src/kg_tnadd_mat.F index 75e20fd9d4..57884d7c6e 100644 --- a/src/kg_tnadd_mat.F +++ b/src/kg_tnadd_mat.F @@ -19,7 +19,7 @@ MODULE kg_tnadd_mat USE cp_dbcsr_cp2k_link, ONLY: cp_dbcsr_alloc_block_from_nbl USE cp_dbcsr_operations, ONLY: dbcsr_allocate_matrix_set,& dbcsr_deallocate_matrix_set - USE dbcsr_api, ONLY: dbcsr_add,& + USE cp_dbcsr_api, ONLY: dbcsr_add,& dbcsr_create,& dbcsr_distribution_type,& dbcsr_finalize,& diff --git a/src/kpoint_coulomb_2c.F b/src/kpoint_coulomb_2c.F index c663c9fd73..cb0351aa7e 100644 --- a/src/kpoint_coulomb_2c.F +++ b/src/kpoint_coulomb_2c.F @@ -19,7 +19,7 @@ MODULE kpoint_coulomb_2c USE cell_types, ONLY: cell_type,& get_cell,& pbc - USE dbcsr_api, ONLY: & + USE cp_dbcsr_api, ONLY: & dbcsr_create, dbcsr_init_p, dbcsr_iterator_blocks_left, dbcsr_iterator_next_block, & dbcsr_iterator_start, dbcsr_iterator_stop, dbcsr_iterator_type, dbcsr_p_type, & dbcsr_release_p, dbcsr_reserve_all_blocks, dbcsr_set, dbcsr_type, dbcsr_type_no_symmetry diff --git a/src/kpoint_io.F b/src/kpoint_io.F index 9449dad1fd..0e3e426fad 100644 --- a/src/kpoint_io.F +++ b/src/kpoint_io.F @@ -29,7 +29,7 @@ MODULE kpoint_io cp_print_key_finished_output,& cp_print_key_should_output,& cp_print_key_unit_nr - USE dbcsr_api, ONLY: dbcsr_get_info,& + USE cp_dbcsr_api, ONLY: dbcsr_get_info,& dbcsr_p_type USE input_section_types, ONLY: section_vals_type USE kinds, ONLY: default_path_length diff --git a/src/kpoint_methods.F b/src/kpoint_methods.F index 26845f6e95..88581d6e81 100644 --- a/src/kpoint_methods.F +++ b/src/kpoint_methods.F @@ -37,7 +37,7 @@ MODULE kpoint_methods print_crys_symmetry,& print_kp_symmetry,& release_csym_type - USE dbcsr_api, ONLY: & + USE cp_dbcsr_api, ONLY: & dbcsr_copy, dbcsr_create, dbcsr_deallocate_matrix, dbcsr_distribution_get, & dbcsr_distribution_type, dbcsr_get_block_p, dbcsr_get_info, dbcsr_iterator_blocks_left, & dbcsr_iterator_next_block, dbcsr_iterator_start, dbcsr_iterator_stop, dbcsr_iterator_type, & diff --git a/src/kpoint_transitional.F b/src/kpoint_transitional.F index 5cc4fa740b..f861b1c29d 100644 --- a/src/kpoint_transitional.F +++ b/src/kpoint_transitional.F @@ -18,7 +18,7 @@ ! ************************************************************************************************** MODULE kpoint_transitional USE cp_dbcsr_operations, ONLY: dbcsr_deallocate_matrix_set - USE dbcsr_api, ONLY: dbcsr_p_type + USE cp_dbcsr_api, ONLY: dbcsr_p_type #include "./base/base_uses.f90" IMPLICIT NONE diff --git a/src/library_tests.F b/src/library_tests.F index 0bc8aedf1f..6e5c6cb477 100644 --- a/src/library_tests.F +++ b/src/library_tests.F @@ -48,7 +48,7 @@ MODULE library_tests USE cp_output_handling, ONLY: cp_print_key_finished_output,& cp_print_key_unit_nr USE cp_realspace_grid_init, ONLY: init_input_type - USE dbcsr_api, ONLY: dbcsr_reset_randmat_seed,& + USE cp_dbcsr_api, ONLY: dbcsr_reset_randmat_seed,& dbcsr_run_tests USE dbm_tests, ONLY: dbm_run_tests USE fft_tools, ONLY: BWFFT,& diff --git a/src/lri_environment_methods.F b/src/lri_environment_methods.F index 49b1a74dd0..6c1c3ed253 100644 --- a/src/lri_environment_methods.F +++ b/src/lri_environment_methods.F @@ -27,7 +27,7 @@ MODULE lri_environment_methods cp_logger_type USE cp_output_handling, ONLY: cp_print_key_finished_output,& cp_print_key_unit_nr - USE dbcsr_api, ONLY: dbcsr_create,& + USE cp_dbcsr_api, ONLY: dbcsr_create,& dbcsr_dot,& dbcsr_get_block_diag,& dbcsr_get_block_p,& diff --git a/src/lri_environment_types.F b/src/lri_environment_types.F index 0528d9bf50..498b3c7a45 100644 --- a/src/lri_environment_types.F +++ b/src/lri_environment_types.F @@ -22,7 +22,7 @@ MODULE lri_environment_types gto_basis_set_p_type,& gto_basis_set_type USE cp_dbcsr_operations, ONLY: dbcsr_deallocate_matrix_set - USE dbcsr_api, ONLY: dbcsr_p_type + USE cp_dbcsr_api, ONLY: dbcsr_p_type USE kinds, ONLY: INT_8,& dp,& sp diff --git a/src/lri_forces.F b/src/lri_forces.F index 4d31117c83..ca65b75e9f 100644 --- a/src/lri_forces.F +++ b/src/lri_forces.F @@ -19,7 +19,7 @@ MODULE lri_forces get_atomic_kind,& get_atomic_kind_set USE basis_set_types, ONLY: gto_basis_set_type - USE dbcsr_api, ONLY: dbcsr_get_block_p,& + USE cp_dbcsr_api, ONLY: dbcsr_get_block_p,& dbcsr_p_type,& dbcsr_type USE kinds, ONLY: dp diff --git a/src/lri_ks_methods.F b/src/lri_ks_methods.F index a08619c050..bc25879209 100644 --- a/src/lri_ks_methods.F +++ b/src/lri_ks_methods.F @@ -15,7 +15,7 @@ MODULE lri_ks_methods USE atomic_kind_types, ONLY: atomic_kind_type,& get_atomic_kind_set - USE dbcsr_api, ONLY: dbcsr_add,& + USE cp_dbcsr_api, ONLY: dbcsr_add,& dbcsr_add_block_node,& dbcsr_finalize,& dbcsr_get_block_p,& diff --git a/src/lri_optimize_ri_basis.F b/src/lri_optimize_ri_basis.F index 00eb07ae8c..ad4e9d243a 100644 --- a/src/lri_optimize_ri_basis.F +++ b/src/lri_optimize_ri_basis.F @@ -27,7 +27,7 @@ MODULE lri_optimize_ri_basis cp_print_key_generate_filename,& cp_print_key_should_output,& cp_print_key_unit_nr - USE dbcsr_api, ONLY: dbcsr_get_block_p,& + USE cp_dbcsr_api, ONLY: dbcsr_get_block_p,& dbcsr_p_type,& dbcsr_type USE generic_os_integrals, ONLY: int_overlap_aabb_os diff --git a/src/ls_matrix_exp.F b/src/ls_matrix_exp.F index 45309bbdbc..94e51db245 100644 --- a/src/ls_matrix_exp.F +++ b/src/ls_matrix_exp.F @@ -14,7 +14,7 @@ MODULE ls_matrix_exp USE cp_log_handling, ONLY: cp_logger_get_default_io_unit - USE dbcsr_api, ONLY: & + USE cp_dbcsr_api, ONLY: & dbcsr_add, dbcsr_add_on_diag, dbcsr_copy, dbcsr_create, dbcsr_deallocate_matrix, & dbcsr_filter, dbcsr_frobenius_norm, dbcsr_multiply, dbcsr_p_type, dbcsr_scale, dbcsr_set, & dbcsr_transposed, dbcsr_type, dbcsr_type_complex_8 diff --git a/src/mao_basis.F b/src/mao_basis.F index b9b3b991f5..f8e5626fd5 100644 --- a/src/mao_basis.F +++ b/src/mao_basis.F @@ -19,7 +19,7 @@ MODULE mao_basis USE cp_control_types, ONLY: dft_control_type USE cp_dbcsr_operations, ONLY: dbcsr_allocate_matrix_set,& dbcsr_deallocate_matrix_set - USE dbcsr_api, ONLY: dbcsr_create,& + USE cp_dbcsr_api, ONLY: dbcsr_create,& dbcsr_distribution_type,& dbcsr_p_type,& dbcsr_reserve_diag_blocks,& diff --git a/src/mao_methods.F b/src/mao_methods.F index 0bce755ce1..1454938146 100644 --- a/src/mao_methods.F +++ b/src/mao_methods.F @@ -32,7 +32,7 @@ MODULE mao_methods USE cp_fm_types, ONLY: cp_fm_create,& cp_fm_release,& cp_fm_type - USE dbcsr_api, ONLY: & + USE cp_dbcsr_api, ONLY: & dbcsr_create, dbcsr_desymmetrize, dbcsr_distribution_type, dbcsr_dot, dbcsr_get_block_p, & dbcsr_get_info, dbcsr_iterator_blocks_left, dbcsr_iterator_next_block, & dbcsr_iterator_start, dbcsr_iterator_stop, dbcsr_iterator_type, dbcsr_multiply, & diff --git a/src/mao_optimizer.F b/src/mao_optimizer.F index a2d26296d2..389fb26c29 100644 --- a/src/mao_optimizer.F +++ b/src/mao_optimizer.F @@ -15,7 +15,7 @@ MODULE mao_optimizer USE cp_dbcsr_operations, ONLY: dbcsr_allocate_matrix_set,& dbcsr_deallocate_matrix_set - USE dbcsr_api, ONLY: & + USE cp_dbcsr_api, ONLY: & dbcsr_add, dbcsr_copy, dbcsr_create, dbcsr_distribution_type, dbcsr_get_info, dbcsr_norm, & dbcsr_norm_maxabsnorm, dbcsr_p_type, dbcsr_release, dbcsr_reserve_diag_blocks, dbcsr_type, & dbcsr_type_symmetric diff --git a/src/mao_wfn_analysis.F b/src/mao_wfn_analysis.F index baf700151d..704abcaffd 100644 --- a/src/mao_wfn_analysis.F +++ b/src/mao_wfn_analysis.F @@ -25,7 +25,7 @@ MODULE mao_wfn_analysis USE cp_dbcsr_cp2k_link, ONLY: cp_dbcsr_alloc_block_from_nbl USE cp_dbcsr_operations, ONLY: dbcsr_allocate_matrix_set,& dbcsr_deallocate_matrix_set - USE dbcsr_api, ONLY: & + USE cp_dbcsr_api, ONLY: & dbcsr_copy, dbcsr_create, dbcsr_desymmetrize, dbcsr_distribution_type, dbcsr_dot, & dbcsr_get_block_diag, dbcsr_get_block_p, dbcsr_get_info, dbcsr_iterator_blocks_left, & dbcsr_iterator_next_block, dbcsr_iterator_start, dbcsr_iterator_stop, dbcsr_iterator_type, & diff --git a/src/minbas_methods.F b/src/minbas_methods.F index f304370c30..d64e76b312 100644 --- a/src/minbas_methods.F +++ b/src/minbas_methods.F @@ -29,7 +29,7 @@ MODULE minbas_methods cp_fm_release,& cp_fm_to_fm_submat,& cp_fm_type - USE dbcsr_api, ONLY: & + USE cp_dbcsr_api, ONLY: & dbcsr_create, dbcsr_distribution_type, dbcsr_filter, dbcsr_iterator_blocks_left, & dbcsr_iterator_next_block, dbcsr_iterator_start, dbcsr_iterator_stop, dbcsr_iterator_type, & dbcsr_multiply, dbcsr_p_type, dbcsr_release, dbcsr_reserve_diag_blocks, dbcsr_type, & diff --git a/src/minbas_wfn_analysis.F b/src/minbas_wfn_analysis.F index 14e80dc11b..187cb530f6 100644 --- a/src/minbas_wfn_analysis.F +++ b/src/minbas_wfn_analysis.F @@ -39,7 +39,7 @@ MODULE minbas_wfn_analysis USE cp_output_handling, ONLY: cp_print_key_finished_output,& cp_print_key_unit_nr USE cp_realspace_grid_cube, ONLY: cp_pw_to_cube - USE dbcsr_api, ONLY: & + USE cp_dbcsr_api, ONLY: & dbcsr_copy, dbcsr_create, dbcsr_distribution_type, dbcsr_dot, dbcsr_get_block_p, & dbcsr_get_occupation, dbcsr_iterator_blocks_left, dbcsr_iterator_next_block, & dbcsr_iterator_start, dbcsr_iterator_stop, dbcsr_iterator_type, dbcsr_multiply, & diff --git a/src/mixed_cdft_methods.F b/src/mixed_cdft_methods.F index 4ebf76d103..b03c0ff3eb 100644 --- a/src/mixed_cdft_methods.F +++ b/src/mixed_cdft_methods.F @@ -45,7 +45,7 @@ MODULE mixed_cdft_methods USE cp_subsys_types, ONLY: cp_subsys_get,& cp_subsys_type USE cp_units, ONLY: cp_unit_from_cp2k - USE dbcsr_api, ONLY: & + USE cp_dbcsr_api, ONLY: & dbcsr_add, dbcsr_copy, dbcsr_create, dbcsr_init_p, dbcsr_p_type, dbcsr_release, & dbcsr_release_p, dbcsr_scale, dbcsr_type USE force_env_types, ONLY: force_env_get,& diff --git a/src/mixed_cdft_types.F b/src/mixed_cdft_types.F index 3da845526c..90429fb4f1 100644 --- a/src/mixed_cdft_types.F +++ b/src/mixed_cdft_types.F @@ -19,7 +19,7 @@ MODULE mixed_cdft_types cp_fm_type USE cp_log_handling, ONLY: cp_logger_p_type,& cp_logger_release - USE dbcsr_api, ONLY: dbcsr_p_type,& + USE cp_dbcsr_api, ONLY: dbcsr_p_type,& dbcsr_release_p,& dbcsr_type USE kinds, ONLY: dp diff --git a/src/mixed_cdft_utils.F b/src/mixed_cdft_utils.F index d772564cb1..1425be07fe 100644 --- a/src/mixed_cdft_utils.F +++ b/src/mixed_cdft_utils.F @@ -45,7 +45,7 @@ MODULE mixed_cdft_utils USE cube_utils, ONLY: init_cube_info,& return_cube_max_iradius USE d3_poly, ONLY: init_d3_poly_module - USE dbcsr_api, ONLY: dbcsr_desymmetrize,& + USE cp_dbcsr_api, ONLY: dbcsr_desymmetrize,& dbcsr_get_info,& dbcsr_init_p,& dbcsr_p_type,& diff --git a/src/molecular_moments.F b/src/molecular_moments.F index 637fafc628..8471fedf80 100644 --- a/src/molecular_moments.F +++ b/src/molecular_moments.F @@ -28,7 +28,7 @@ MODULE molecular_moments cp_logger_type USE cp_output_handling, ONLY: cp_print_key_finished_output,& cp_print_key_unit_nr - USE dbcsr_api, ONLY: dbcsr_copy,& + USE cp_dbcsr_api, ONLY: dbcsr_copy,& dbcsr_deallocate_matrix,& dbcsr_p_type,& dbcsr_set diff --git a/src/molecular_states.F b/src/molecular_states.F index 16e2de5cdc..2fd106aeda 100644 --- a/src/molecular_states.F +++ b/src/molecular_states.F @@ -34,7 +34,7 @@ MODULE molecular_states cp_print_key_should_output,& cp_print_key_unit_nr USE cp_realspace_grid_cube, ONLY: cp_pw_to_cube - USE dbcsr_api, ONLY: dbcsr_type + USE cp_dbcsr_api, ONLY: dbcsr_type USE input_section_types, ONLY: section_get_ivals,& section_vals_type,& section_vals_val_get diff --git a/src/motion/PACKAGE b/src/motion/PACKAGE index 9adf4f0ee2..0f9974930c 100644 --- a/src/motion/PACKAGE +++ b/src/motion/PACKAGE @@ -7,6 +7,7 @@ "../mpiwrap", "../input", "../fm", + "../dbx", "../subsys", "../emd", "thermostat", diff --git a/src/motion/rt_propagation.F b/src/motion/rt_propagation.F index 3c24a40033..87741ad866 100644 --- a/src/motion/rt_propagation.F +++ b/src/motion/rt_propagation.F @@ -26,7 +26,7 @@ MODULE rt_propagation cp_iterate,& cp_print_key_unit_nr,& cp_rm_iter_level - USE dbcsr_api, ONLY: dbcsr_copy,& + USE cp_dbcsr_api, ONLY: dbcsr_copy,& dbcsr_p_type USE efield_utils, ONLY: calculate_ecore_efield USE force_env_methods, ONLY: force_env_calc_energy_force diff --git a/src/mp2.F b/src/mp2.F index 178289f725..6b54ac67b1 100644 --- a/src/mp2.F +++ b/src/mp2.F @@ -40,7 +40,7 @@ MODULE mp2 cp_logger_type USE cp_output_handling, ONLY: cp_print_key_finished_output,& cp_print_key_unit_nr - USE dbcsr_api, ONLY: dbcsr_get_info,& + USE cp_dbcsr_api, ONLY: dbcsr_get_info,& dbcsr_p_type USE hfx_exx, ONLY: calculate_exx USE hfx_types, ONLY: & diff --git a/src/mp2_cphf.F b/src/mp2_cphf.F index c9e5f2330f..9900c6e7f8 100644 --- a/src/mp2_cphf.F +++ b/src/mp2_cphf.F @@ -41,7 +41,7 @@ MODULE mp2_cphf cp_logger_type USE cp_output_handling, ONLY: cp_print_key_finished_output,& cp_print_key_unit_nr - USE dbcsr_api, ONLY: dbcsr_add,& + USE cp_dbcsr_api, ONLY: dbcsr_add,& dbcsr_copy,& dbcsr_p_type,& dbcsr_release,& diff --git a/src/mp2_eri.F b/src/mp2_eri.F index b946f4aa87..adf1d688b1 100644 --- a/src/mp2_eri.F +++ b/src/mp2_eri.F @@ -28,7 +28,7 @@ MODULE mp2_eri cp_eri_mme_param, & cp_eri_mme_set_params USE message_passing, ONLY: mp_para_env_type - USE dbcsr_api, ONLY: dbcsr_get_block_p, & + USE cp_dbcsr_api, ONLY: dbcsr_get_block_p, & dbcsr_p_type USE eri_mme_integrate, ONLY: eri_mme_2c_integrate, & eri_mme_3c_integrate diff --git a/src/mp2_eri_gpw.F b/src/mp2_eri_gpw.F index 920e1304d1..c8dc803df5 100644 --- a/src/mp2_eri_gpw.F +++ b/src/mp2_eri_gpw.F @@ -18,7 +18,7 @@ MODULE mp2_eri_gpw pbc USE cp_control_types, ONLY: dft_control_type USE cp_fm_types, ONLY: cp_fm_type - USE dbcsr_api, ONLY: dbcsr_p_type,& + USE cp_dbcsr_api, ONLY: dbcsr_p_type,& dbcsr_set USE gaussian_gridlevels, ONLY: gaussian_gridlevel USE input_constants, ONLY: do_potential_coulomb,& diff --git a/src/mp2_gpw.F b/src/mp2_gpw.F index 6c8d1de9c0..7929be7d07 100644 --- a/src/mp2_gpw.F +++ b/src/mp2_gpw.F @@ -33,7 +33,7 @@ MODULE mp2_gpw cp_add_default_logger, cp_get_default_logger, cp_logger_create, & cp_logger_get_default_unit_nr, cp_logger_release, cp_logger_set, cp_logger_type, & cp_rm_default_logger, cp_to_string - USE dbcsr_api, ONLY: & + USE cp_dbcsr_api, ONLY: & dbcsr_clear_mempools, dbcsr_copy, dbcsr_create, dbcsr_distribution_release, & dbcsr_distribution_type, dbcsr_filter, dbcsr_init_p, dbcsr_iterator_blocks_left, & dbcsr_iterator_next_block, dbcsr_iterator_start, dbcsr_iterator_stop, dbcsr_iterator_type, & diff --git a/src/mp2_gpw_method.F b/src/mp2_gpw_method.F index 5dc66c8cfc..ce974653c4 100644 --- a/src/mp2_gpw_method.F +++ b/src/mp2_gpw_method.F @@ -24,7 +24,7 @@ MODULE mp2_gpw_method cp_fm_get_info,& cp_fm_release,& cp_fm_type - USE dbcsr_api, ONLY: & + USE cp_dbcsr_api, ONLY: & dbcsr_create, dbcsr_get_info, dbcsr_iterator_blocks_left, dbcsr_iterator_next_block, & dbcsr_iterator_start, dbcsr_iterator_stop, dbcsr_iterator_type, dbcsr_multiply, & dbcsr_p_type, dbcsr_release, dbcsr_set, dbcsr_type, dbcsr_type_no_symmetry diff --git a/src/mp2_integrals.F b/src/mp2_integrals.F index 237b71535b..fdfac8ebcd 100644 --- a/src/mp2_integrals.F +++ b/src/mp2_integrals.F @@ -36,7 +36,7 @@ MODULE mp2_integrals cp_fm_type USE cp_log_handling, ONLY: cp_to_string USE cp_units, ONLY: cp_unit_from_cp2k - USE dbcsr_api, ONLY: & + USE cp_dbcsr_api, ONLY: & dbcsr_copy, dbcsr_create, dbcsr_get_info, dbcsr_multiply, dbcsr_p_type, dbcsr_release, & dbcsr_release_p, dbcsr_set, dbcsr_type, dbcsr_type_no_symmetry USE dbt_api, ONLY: & diff --git a/src/mp2_ri_2c.F b/src/mp2_ri_2c.F index 28944d9f11..e23e3b1209 100644 --- a/src/mp2_ri_2c.F +++ b/src/mp2_ri_2c.F @@ -52,7 +52,7 @@ MODULE mp2_ri_2c cp_fm_set_all,& cp_fm_to_fm,& cp_fm_type - USE dbcsr_api, ONLY: & + USE cp_dbcsr_api, ONLY: & dbcsr_copy, dbcsr_create, dbcsr_deallocate_matrix, dbcsr_desymmetrize, & dbcsr_distribution_release, dbcsr_distribution_type, dbcsr_p_type, dbcsr_release, & dbcsr_reserve_all_blocks, dbcsr_set, dbcsr_type, dbcsr_type_antisymmetric, & diff --git a/src/mp2_ri_grad.F b/src/mp2_ri_grad.F index 76431f19ce..a94ab119b6 100644 --- a/src/mp2_ri_grad.F +++ b/src/mp2_ri_grad.F @@ -25,7 +25,7 @@ MODULE mp2_ri_grad USE cp_fm_types, ONLY: & cp_fm_create, cp_fm_get_info, cp_fm_indxg2l, cp_fm_indxg2p, cp_fm_indxl2g, cp_fm_release, & cp_fm_set_all, cp_fm_to_fm_submat, cp_fm_type - USE dbcsr_api, ONLY: & + USE cp_dbcsr_api, ONLY: & dbcsr_add, dbcsr_copy, dbcsr_copy_into_existing, dbcsr_create, dbcsr_multiply, & dbcsr_p_type, dbcsr_release, dbcsr_set, dbcsr_transposed, dbcsr_type, & dbcsr_type_no_symmetry, dbcsr_type_symmetric diff --git a/src/mp2_ri_grad_util.F b/src/mp2_ri_grad_util.F index 430936e800..7748bb7e15 100644 --- a/src/mp2_ri_grad_util.F +++ b/src/mp2_ri_grad_util.F @@ -25,7 +25,7 @@ MODULE mp2_ri_grad_util USE cp_fm_types, ONLY: & cp_fm_create, cp_fm_get_info, cp_fm_indxg2l, cp_fm_indxg2p, cp_fm_indxl2g, cp_fm_release, & cp_fm_set_all, cp_fm_to_fm, cp_fm_type - USE dbcsr_api, ONLY: dbcsr_p_type,& + USE cp_dbcsr_api, ONLY: dbcsr_p_type,& dbcsr_type,& dbcsr_type_no_symmetry USE group_dist_types, ONLY: create_group_dist,& diff --git a/src/mp2_types.F b/src/mp2_types.F index d581780a3d..8d3a6f37e2 100644 --- a/src/mp2_types.F +++ b/src/mp2_types.F @@ -15,7 +15,7 @@ MODULE mp2_types USE cp_eri_mme_interface, ONLY: cp_eri_mme_finalize,& cp_eri_mme_param USE cp_fm_types, ONLY: cp_fm_type - USE dbcsr_api, ONLY: dbcsr_p_type,& + USE cp_dbcsr_api, ONLY: dbcsr_p_type,& dbcsr_type USE hfx_types, ONLY: hfx_release,& hfx_type,& diff --git a/src/mscfg_methods.F b/src/mscfg_methods.F index 32cdec5da0..cb185d1793 100644 --- a/src/mscfg_methods.F +++ b/src/mscfg_methods.F @@ -27,7 +27,7 @@ MODULE mscfg_methods USE cp_subsys_types, ONLY: cp_subsys_get,& cp_subsys_release,& cp_subsys_type - USE dbcsr_api, ONLY: dbcsr_copy,& + USE cp_dbcsr_api, ONLY: dbcsr_copy,& dbcsr_create,& dbcsr_type_no_symmetry USE force_env_types, ONLY: force_env_get,& diff --git a/src/mscfg_types.F b/src/mscfg_types.F index cd8896396a..aa1f5610c3 100644 --- a/src/mscfg_types.F +++ b/src/mscfg_types.F @@ -12,7 +12,7 @@ !> \author Rustam Z Khaliullin ! ************************************************************************************************** MODULE mscfg_types - USE dbcsr_api, ONLY: & + USE cp_dbcsr_api, ONLY: & dbcsr_add, dbcsr_complete_redistribute, dbcsr_create, dbcsr_distribution_get, & dbcsr_distribution_new, dbcsr_distribution_release, dbcsr_distribution_type, & dbcsr_finalize, dbcsr_get_info, dbcsr_iterator_blocks_left, dbcsr_iterator_next_block, & diff --git a/src/mulliken.F b/src/mulliken.F index 78b7bbc4ca..d711fb35b5 100644 --- a/src/mulliken.F +++ b/src/mulliken.F @@ -13,7 +13,7 @@ MODULE mulliken USE atomic_charges, ONLY: print_atomic_charges USE cp_control_types, ONLY: mulliken_restraint_type - USE dbcsr_api, ONLY: & + USE cp_dbcsr_api, ONLY: & dbcsr_get_block_p, dbcsr_get_info, dbcsr_iterator_blocks_left, dbcsr_iterator_next_block, & dbcsr_iterator_start, dbcsr_iterator_stop, dbcsr_iterator_type, dbcsr_p_type, dbcsr_type USE kinds, ONLY: dp diff --git a/src/negf_env_types.F b/src/negf_env_types.F index 6305e1cf7d..4f07c0d4fc 100644 --- a/src/negf_env_types.F +++ b/src/negf_env_types.F @@ -19,7 +19,7 @@ MODULE negf_env_types USE cp_fm_types, ONLY: cp_fm_create,& cp_fm_release,& cp_fm_type - USE dbcsr_api, ONLY: dbcsr_copy,& + USE cp_dbcsr_api, ONLY: dbcsr_copy,& dbcsr_deallocate_matrix,& dbcsr_init_p,& dbcsr_p_type,& diff --git a/src/negf_matrix_utils.F b/src/negf_matrix_utils.F index cadde95e79..f17f1f8cc2 100644 --- a/src/negf_matrix_utils.F +++ b/src/negf_matrix_utils.F @@ -15,7 +15,7 @@ MODULE negf_matrix_utils cp_fm_get_submatrix,& cp_fm_set_submatrix,& cp_fm_type - USE dbcsr_api, ONLY: & + USE cp_dbcsr_api, ONLY: & dbcsr_add, dbcsr_copy, dbcsr_deallocate_matrix, dbcsr_get_block_p, dbcsr_get_info, & dbcsr_init_p, dbcsr_p_type, dbcsr_set, dbcsr_type USE kinds, ONLY: dp diff --git a/src/negf_methods.F b/src/negf_methods.F index 98ce684e7f..0e222ebe1a 100644 --- a/src/negf_methods.F +++ b/src/negf_methods.F @@ -46,7 +46,7 @@ MODULE negf_methods debug_print_level,& high_print_level USE cp_subsys_types, ONLY: cp_subsys_type - USE dbcsr_api, ONLY: dbcsr_copy,& + USE cp_dbcsr_api, ONLY: dbcsr_copy,& dbcsr_deallocate_matrix,& dbcsr_dot,& dbcsr_init_p,& diff --git a/src/optbas_fenv_manipulation.F b/src/optbas_fenv_manipulation.F index 6eee8dc399..5608ee44fc 100644 --- a/src/optbas_fenv_manipulation.F +++ b/src/optbas_fenv_manipulation.F @@ -25,7 +25,7 @@ MODULE optbas_fenv_manipulation cp_fm_type USE cp_log_handling, ONLY: cp_to_string USE cp_output_handling, ONLY: debug_print_level - USE dbcsr_api, ONLY: dbcsr_get_info,& + USE cp_dbcsr_api, ONLY: dbcsr_get_info,& dbcsr_p_type,& dbcsr_type USE input_section_types, ONLY: section_vals_get,& diff --git a/src/optbas_opt_utils.F b/src/optbas_opt_utils.F index e598562369..dc32b6fbb9 100644 --- a/src/optbas_opt_utils.F +++ b/src/optbas_opt_utils.F @@ -23,7 +23,7 @@ MODULE optbas_opt_utils cp_fm_get_info,& cp_fm_release,& cp_fm_type - USE dbcsr_api, ONLY: dbcsr_create,& + USE cp_dbcsr_api, ONLY: dbcsr_create,& dbcsr_distribution_type,& dbcsr_get_info,& dbcsr_p_type,& diff --git a/src/optimize_basis.F b/src/optimize_basis.F index c5a654399b..60bdc29ab4 100644 --- a/src/optimize_basis.F +++ b/src/optimize_basis.F @@ -15,7 +15,7 @@ MODULE optimize_basis USE cp_log_handling, ONLY: cp_get_default_logger,& cp_logger_get_default_unit_nr,& cp_logger_type - USE dbcsr_api, ONLY: dbcsr_p_type + USE cp_dbcsr_api, ONLY: dbcsr_p_type USE f77_interface, ONLY: create_force_env,& destroy_force_env,& f_env_add_defaults,& diff --git a/src/optimize_dmfet_potential.F b/src/optimize_dmfet_potential.F index 3635ad13bd..57612cb872 100644 --- a/src/optimize_dmfet_potential.F +++ b/src/optimize_dmfet_potential.F @@ -20,7 +20,7 @@ MODULE optimize_dmfet_potential cp_fm_release,& cp_fm_set_all,& cp_fm_type - USE dbcsr_api, ONLY: dbcsr_create,& + USE cp_dbcsr_api, ONLY: dbcsr_create,& dbcsr_init_p,& dbcsr_multiply,& dbcsr_p_type,& diff --git a/src/optimize_embedding_potential.F b/src/optimize_embedding_potential.F index 197d4a4a7b..91999ff115 100644 --- a/src/optimize_embedding_potential.F +++ b/src/optimize_embedding_potential.F @@ -39,7 +39,7 @@ MODULE optimize_embedding_potential USE cp_realspace_grid_cube, ONLY: cp_cube_to_pw,& cp_pw_to_cube,& cp_pw_to_simple_volumetric - USE dbcsr_api, ONLY: dbcsr_p_type + USE cp_dbcsr_api, ONLY: dbcsr_p_type USE embed_types, ONLY: opt_embed_pot_type USE force_env_types, ONLY: force_env_type USE input_constants, ONLY: & diff --git a/src/pao_io.F b/src/pao_io.F index f9547593b6..f66eecbe14 100644 --- a/src/pao_io.F +++ b/src/pao_io.F @@ -23,7 +23,7 @@ MODULE pao_io cp_print_key_finished_output,& cp_print_key_should_output,& cp_print_key_unit_nr - USE dbcsr_api, ONLY: & + USE cp_dbcsr_api, ONLY: & dbcsr_convert_dbcsr_to_csr, dbcsr_copy, dbcsr_csr_create_from_dbcsr, & dbcsr_csr_dbcsr_blkrow_dist, dbcsr_csr_destroy, dbcsr_csr_type, dbcsr_csr_write, & dbcsr_desymmetrize, dbcsr_get_block_p, dbcsr_get_info, dbcsr_has_symmetry, dbcsr_release, & diff --git a/src/pao_main.F b/src/pao_main.F index a97cd2b29e..dfe1f9ebeb 100644 --- a/src/pao_main.F +++ b/src/pao_main.F @@ -13,7 +13,7 @@ MODULE pao_main USE bibliography, ONLY: Schuett2018,& cite_reference USE cp_external_control, ONLY: external_control - USE dbcsr_api, ONLY: dbcsr_add,& + USE cp_dbcsr_api, ONLY: dbcsr_add,& dbcsr_copy,& dbcsr_create,& dbcsr_p_type,& diff --git a/src/pao_methods.F b/src/pao_methods.F index 0a5aa0f284..7e66f37e56 100644 --- a/src/pao_methods.F +++ b/src/pao_methods.F @@ -21,7 +21,7 @@ MODULE pao_methods USE cp_log_handling, ONLY: cp_get_default_logger,& cp_logger_type,& cp_to_string - USE dbcsr_api, ONLY: & + USE cp_dbcsr_api, ONLY: & dbcsr_add, dbcsr_binary_read, dbcsr_checksum, dbcsr_complete_redistribute, & dbcsr_copy_into_existing, dbcsr_create, dbcsr_desymmetrize, dbcsr_distribution_get, & dbcsr_distribution_new, dbcsr_distribution_type, dbcsr_dot, dbcsr_filter, & diff --git a/src/pao_ml.F b/src/pao_ml.F index a0fb785e53..4817473128 100644 --- a/src/pao_ml.F +++ b/src/pao_ml.F @@ -15,7 +15,7 @@ MODULE pao_ml USE basis_set_types, ONLY: gto_basis_set_type USE cell_methods, ONLY: cell_create USE cell_types, ONLY: cell_type - USE dbcsr_api, ONLY: dbcsr_iterator_blocks_left,& + USE cp_dbcsr_api, ONLY: dbcsr_iterator_blocks_left,& dbcsr_iterator_next_block,& dbcsr_iterator_start,& dbcsr_iterator_stop,& diff --git a/src/pao_optimizer.F b/src/pao_optimizer.F index 43778f4776..0c74d03871 100644 --- a/src/pao_optimizer.F +++ b/src/pao_optimizer.F @@ -11,7 +11,7 @@ ! ************************************************************************************************** MODULE pao_optimizer USE arnoldi_api, ONLY: arnoldi_extremal - USE dbcsr_api, ONLY: & + USE cp_dbcsr_api, ONLY: & dbcsr_add, dbcsr_add_on_diag, dbcsr_copy, dbcsr_create, dbcsr_dot, dbcsr_frobenius_norm, & dbcsr_get_info, dbcsr_multiply, dbcsr_release, dbcsr_reserve_diag_blocks, dbcsr_scale, & dbcsr_set, dbcsr_type diff --git a/src/pao_param.F b/src/pao_param.F index 2f66cbaec9..cb26e6fd6e 100644 --- a/src/pao_param.F +++ b/src/pao_param.F @@ -10,7 +10,7 @@ !> \author Ole Schuett ! ************************************************************************************************** MODULE pao_param - USE dbcsr_api, ONLY: dbcsr_copy,& + USE cp_dbcsr_api, ONLY: dbcsr_copy,& dbcsr_frobenius_norm,& dbcsr_multiply,& dbcsr_release,& diff --git a/src/pao_param_equi.F b/src/pao_param_equi.F index 69eccd6927..87137a9ae4 100644 --- a/src/pao_param_equi.F +++ b/src/pao_param_equi.F @@ -11,7 +11,7 @@ ! ************************************************************************************************** MODULE pao_param_equi USE basis_set_types, ONLY: gto_basis_set_type - USE dbcsr_api, ONLY: & + USE cp_dbcsr_api, ONLY: & dbcsr_complete_redistribute, dbcsr_create, dbcsr_distribution_type, dbcsr_get_block_p, & dbcsr_get_info, dbcsr_iterator_blocks_left, dbcsr_iterator_next_block, & dbcsr_iterator_start, dbcsr_iterator_stop, dbcsr_iterator_type, dbcsr_p_type, & diff --git a/src/pao_param_exp.F b/src/pao_param_exp.F index 35182926f0..2cbf78a6c9 100644 --- a/src/pao_param_exp.F +++ b/src/pao_param_exp.F @@ -11,7 +11,7 @@ ! ************************************************************************************************** MODULE pao_param_exp USE basis_set_types, ONLY: gto_basis_set_type - USE dbcsr_api, ONLY: & + USE cp_dbcsr_api, ONLY: & dbcsr_create, dbcsr_get_block_p, dbcsr_get_info, dbcsr_iterator_blocks_left, & dbcsr_iterator_next_block, dbcsr_iterator_start, dbcsr_iterator_stop, dbcsr_iterator_type, & dbcsr_p_type, dbcsr_release, dbcsr_reserve_diag_blocks, dbcsr_set, dbcsr_type diff --git a/src/pao_param_fock.F b/src/pao_param_fock.F index ff5f31e70e..9f36d081a8 100644 --- a/src/pao_param_fock.F +++ b/src/pao_param_fock.F @@ -10,7 +10,7 @@ !> \author Ole Schuett ! ************************************************************************************************** MODULE pao_param_fock - USE dbcsr_api, ONLY: dbcsr_get_block_p,& + USE cp_dbcsr_api, ONLY: dbcsr_get_block_p,& dbcsr_get_info USE kinds, ONLY: dp USE mathlib, ONLY: diamat_all diff --git a/src/pao_param_gth.F b/src/pao_param_gth.F index 75159cbe58..b5f633de22 100644 --- a/src/pao_param_gth.F +++ b/src/pao_param_gth.F @@ -15,7 +15,7 @@ MODULE pao_param_gth USE basis_set_types, ONLY: gto_basis_set_type USE cell_types, ONLY: cell_type,& pbc - USE dbcsr_api, ONLY: & + USE cp_dbcsr_api, ONLY: & dbcsr_create, dbcsr_get_block_p, dbcsr_get_info, dbcsr_iterator_blocks_left, & dbcsr_iterator_next_block, dbcsr_iterator_start, dbcsr_iterator_stop, dbcsr_iterator_type, & dbcsr_p_type, dbcsr_release, dbcsr_reserve_all_blocks, dbcsr_reserve_diag_blocks, & diff --git a/src/pao_param_linpot.F b/src/pao_param_linpot.F index 8da46d266f..a4f779b6a3 100644 --- a/src/pao_param_linpot.F +++ b/src/pao_param_linpot.F @@ -13,7 +13,7 @@ MODULE pao_param_linpot USE atomic_kind_types, ONLY: get_atomic_kind USE basis_set_types, ONLY: gto_basis_set_type USE cp_control_types, ONLY: dft_control_type - USE dbcsr_api, ONLY: & + USE cp_dbcsr_api, ONLY: & dbcsr_create, dbcsr_get_block_p, dbcsr_get_info, dbcsr_iterator_blocks_left, & dbcsr_iterator_next_block, dbcsr_iterator_start, dbcsr_iterator_stop, dbcsr_iterator_type, & dbcsr_p_type, dbcsr_release, dbcsr_reserve_diag_blocks, dbcsr_type diff --git a/src/pao_param_methods.F b/src/pao_param_methods.F index 106972d545..69098c2c92 100644 --- a/src/pao_param_methods.F +++ b/src/pao_param_methods.F @@ -12,7 +12,7 @@ MODULE pao_param_methods USE cp_control_types, ONLY: dft_control_type USE cp_log_handling, ONLY: cp_to_string - USE dbcsr_api, ONLY: & + USE cp_dbcsr_api, ONLY: & dbcsr_add, dbcsr_complete_redistribute, dbcsr_create, dbcsr_get_block_p, dbcsr_get_info, & dbcsr_iterator_blocks_left, dbcsr_iterator_next_block, dbcsr_iterator_start, & dbcsr_iterator_stop, dbcsr_iterator_type, dbcsr_multiply, dbcsr_p_type, dbcsr_release, & diff --git a/src/pao_types.F b/src/pao_types.F index a9dc543b5b..3f3e25ae80 100644 --- a/src/pao_types.F +++ b/src/pao_types.F @@ -10,7 +10,7 @@ !> \author Ole Schuett ! ************************************************************************************************** MODULE pao_types - USE dbcsr_api, ONLY: dbcsr_distribution_release,& + USE cp_dbcsr_api, ONLY: dbcsr_distribution_release,& dbcsr_distribution_type,& dbcsr_release,& dbcsr_type diff --git a/src/pexsi_methods.F b/src/pexsi_methods.F index 2495731b10..531da84ecc 100644 --- a/src/pexsi_methods.F +++ b/src/pexsi_methods.F @@ -27,7 +27,7 @@ MODULE pexsi_methods USE cp_log_handling, ONLY: cp_get_default_logger,& cp_logger_get_default_unit_nr,& cp_logger_type - USE dbcsr_api, ONLY: & + USE cp_dbcsr_api, ONLY: & dbcsr_convert_csr_to_dbcsr, dbcsr_convert_dbcsr_to_csr, dbcsr_copy, & dbcsr_copy_into_existing, dbcsr_create, dbcsr_csr_create, dbcsr_csr_create_from_dbcsr, & dbcsr_csr_destroy, dbcsr_csr_eqrow_floor_dist, dbcsr_csr_print_sparsity, & diff --git a/src/pexsi_types.F b/src/pexsi_types.F index d89ba739b6..db152a6891 100644 --- a/src/pexsi_types.F +++ b/src/pexsi_types.F @@ -23,7 +23,7 @@ MODULE pexsi_types USE cp_log_handling, ONLY: cp_get_default_logger,& cp_logger_get_default_unit_nr,& cp_logger_type - USE dbcsr_api, ONLY: dbcsr_csr_type,& + USE cp_dbcsr_api, ONLY: dbcsr_csr_type,& dbcsr_p_type,& dbcsr_scale,& dbcsr_type diff --git a/src/population_analyses.F b/src/population_analyses.F index e511142c85..5cf179e052 100644 --- a/src/population_analyses.F +++ b/src/population_analyses.F @@ -35,7 +35,7 @@ MODULE population_analyses USE cp_result_methods, ONLY: cp_results_erase,& put_results USE cp_result_types, ONLY: cp_result_type - USE dbcsr_api, ONLY: & + USE cp_dbcsr_api, ONLY: & dbcsr_copy, dbcsr_deallocate_matrix, dbcsr_get_block_p, dbcsr_iterator_blocks_left, & dbcsr_iterator_next_block, dbcsr_iterator_start, dbcsr_iterator_stop, dbcsr_iterator_type, & dbcsr_p_type, dbcsr_set, dbcsr_setname, dbcsr_type diff --git a/src/post_scf_bandstructure_types.F b/src/post_scf_bandstructure_types.F index 1a7d528905..439cefb511 100644 --- a/src/post_scf_bandstructure_types.F +++ b/src/post_scf_bandstructure_types.F @@ -17,7 +17,7 @@ MODULE post_scf_bandstructure_types USE cp_dbcsr_operations, ONLY: dbcsr_deallocate_matrix_set USE cp_fm_types, ONLY: cp_fm_release,& cp_fm_type - USE dbcsr_api, ONLY: dbcsr_p_type,& + USE cp_dbcsr_api, ONLY: dbcsr_p_type,& dbcsr_release USE dbt_api, ONLY: dbt_destroy,& dbt_type diff --git a/src/post_scf_bandstructure_utils.F b/src/post_scf_bandstructure_utils.F index 435928d6a5..f4fbbafc41 100644 --- a/src/post_scf_bandstructure_utils.F +++ b/src/post_scf_bandstructure_utils.F @@ -48,7 +48,7 @@ MODULE post_scf_bandstructure_utils cp_fm_type USE cp_log_handling, ONLY: cp_logger_get_default_io_unit USE cp_parser_methods, ONLY: read_float_object - USE dbcsr_api, ONLY: dbcsr_create,& + USE cp_dbcsr_api, ONLY: dbcsr_create,& dbcsr_p_type,& dbcsr_type_no_symmetry,& dbcsr_type_symmetric diff --git a/src/preconditioner.F b/src/preconditioner.F index 98d91f9aa2..a17f954cdc 100644 --- a/src/preconditioner.F +++ b/src/preconditioner.F @@ -24,7 +24,7 @@ MODULE preconditioner cp_fm_release,& cp_fm_to_fm,& cp_fm_type - USE dbcsr_api, ONLY: dbcsr_p_type,& + USE cp_dbcsr_api, ONLY: dbcsr_p_type,& dbcsr_type USE input_constants, ONLY: cholesky_reduce,& ot_precond_full_all,& diff --git a/src/preconditioner_apply.F b/src/preconditioner_apply.F index 70e3342b1d..70c9b4644a 100644 --- a/src/preconditioner_apply.F +++ b/src/preconditioner_apply.F @@ -18,7 +18,7 @@ MODULE preconditioner_apply cp_fm_get_info,& cp_fm_release,& cp_fm_type - USE dbcsr_api, ONLY: & + USE cp_dbcsr_api, ONLY: & dbcsr_copy, dbcsr_iterator_blocks_left, dbcsr_iterator_next_block, dbcsr_iterator_start, & dbcsr_iterator_stop, dbcsr_iterator_type, dbcsr_multiply, dbcsr_release, dbcsr_type USE input_constants, ONLY: ot_precond_full_all,& diff --git a/src/preconditioner_makes.F b/src/preconditioner_makes.F index 332ba92456..56cdb4f54e 100644 --- a/src/preconditioner_makes.F +++ b/src/preconditioner_makes.F @@ -41,7 +41,7 @@ MODULE preconditioner_makes cp_fm_release,& cp_fm_to_fm,& cp_fm_type - USE dbcsr_api, ONLY: & + USE cp_dbcsr_api, ONLY: & dbcsr_add, dbcsr_add_on_diag, dbcsr_copy, dbcsr_create, dbcsr_get_info, dbcsr_multiply, & dbcsr_p_type, dbcsr_release, dbcsr_type, dbcsr_type_symmetric USE input_constants, ONLY: & diff --git a/src/preconditioner_solvers.F b/src/preconditioner_solvers.F index 5aa6ce917f..236ea69b57 100644 --- a/src/preconditioner_solvers.F +++ b/src/preconditioner_solvers.F @@ -33,7 +33,7 @@ MODULE preconditioner_solvers cp_fm_release,& cp_fm_set_all,& cp_fm_type - USE dbcsr_api, ONLY: & + USE cp_dbcsr_api, ONLY: & dbcsr_create, dbcsr_filter, dbcsr_get_info, dbcsr_get_occupation, dbcsr_init_p, & dbcsr_p_type, dbcsr_release, dbcsr_type, dbcsr_type_no_symmetry, dbcsr_type_real_8 USE input_constants, ONLY: ot_precond_solver_default,& diff --git a/src/preconditioner_types.F b/src/preconditioner_types.F index ea6ab0c9a1..097c5ccc73 100644 --- a/src/preconditioner_types.F +++ b/src/preconditioner_types.F @@ -16,7 +16,7 @@ MODULE preconditioner_types cp_blacs_env_type USE cp_fm_types, ONLY: cp_fm_release,& cp_fm_type - USE dbcsr_api, ONLY: dbcsr_deallocate_matrix,& + USE cp_dbcsr_api, ONLY: dbcsr_deallocate_matrix,& dbcsr_p_type,& dbcsr_release_p,& dbcsr_type diff --git a/src/qmmm_se_energy.F b/src/qmmm_se_energy.F index 8c1847532d..a42c1f6dfc 100644 --- a/src/qmmm_se_energy.F +++ b/src/qmmm_se_energy.F @@ -24,7 +24,7 @@ MODULE qmmm_se_energy cp_print_key_finished_output,& cp_print_key_should_output,& cp_print_key_unit_nr - USE dbcsr_api, ONLY: dbcsr_copy,& + USE cp_dbcsr_api, ONLY: dbcsr_copy,& dbcsr_get_block_p,& dbcsr_p_type,& dbcsr_set diff --git a/src/qmmm_se_forces.F b/src/qmmm_se_forces.F index e60f2b3846..ebd07095bc 100644 --- a/src/qmmm_se_forces.F +++ b/src/qmmm_se_forces.F @@ -16,7 +16,7 @@ MODULE qmmm_se_forces USE cell_types, ONLY: cell_type,& pbc USE cp_control_types, ONLY: dft_control_type - USE dbcsr_api, ONLY: dbcsr_get_block_p,& + USE cp_dbcsr_api, ONLY: dbcsr_get_block_p,& dbcsr_p_type USE input_constants, ONLY: & do_method_am1, do_method_mndo, do_method_mndod, do_method_pchg, do_method_pdg, & diff --git a/src/qmmm_tb_coulomb.F b/src/qmmm_tb_coulomb.F index dfbd1ee449..00d623cffd 100644 --- a/src/qmmm_tb_coulomb.F +++ b/src/qmmm_tb_coulomb.F @@ -16,7 +16,7 @@ MODULE qmmm_tb_coulomb USE cell_types, ONLY: cell_type,& get_cell USE cp_control_types, ONLY: dft_control_type - USE dbcsr_api, ONLY: dbcsr_add,& + USE cp_dbcsr_api, ONLY: dbcsr_add,& dbcsr_get_block_p,& dbcsr_iterator_blocks_left,& dbcsr_iterator_next_block,& diff --git a/src/qmmm_tb_methods.F b/src/qmmm_tb_methods.F index 87cf7169e1..d86d7c0167 100644 --- a/src/qmmm_tb_methods.F +++ b/src/qmmm_tb_methods.F @@ -19,7 +19,7 @@ MODULE qmmm_tb_methods xtb_control_type USE cp_dbcsr_operations, ONLY: dbcsr_allocate_matrix_set,& dbcsr_deallocate_matrix_set - USE dbcsr_api, ONLY: & + USE cp_dbcsr_api, ONLY: & dbcsr_add, dbcsr_copy, dbcsr_get_block_p, dbcsr_iterator_blocks_left, & dbcsr_iterator_next_block, dbcsr_iterator_start, dbcsr_iterator_stop, dbcsr_iterator_type, & dbcsr_p_type, dbcsr_set diff --git a/src/qs_2nd_kernel_ao.F b/src/qs_2nd_kernel_ao.F index 26cfb073c5..4d91d457e6 100644 --- a/src/qs_2nd_kernel_ao.F +++ b/src/qs_2nd_kernel_ao.F @@ -21,7 +21,7 @@ MODULE qs_2nd_kernel_ao dbcsr_deallocate_matrix_set USE cp_fm_types, ONLY: cp_fm_get_info,& cp_fm_type - USE dbcsr_api, ONLY: dbcsr_add,& + USE cp_dbcsr_api, ONLY: dbcsr_add,& dbcsr_copy,& dbcsr_create,& dbcsr_p_type,& diff --git a/src/qs_active_space_methods.F b/src/qs_active_space_methods.F index 3ec5f00bb7..ab2505b292 100644 --- a/src/qs_active_space_methods.F +++ b/src/qs_active_space_methods.F @@ -45,7 +45,7 @@ MODULE qs_active_space_methods debug_print_level, high_print_level, low_print_level, medium_print_level, & silent_print_level USE cp_realspace_grid_cube, ONLY: cp_pw_to_cube - USE dbcsr_api, ONLY: & + USE cp_dbcsr_api, ONLY: & dbcsr_copy, dbcsr_csr_create, dbcsr_csr_type, dbcsr_p_type, dbcsr_type, dbcsr_release, & dbcsr_type_no_symmetry, dbcsr_create, dbcsr_set, dbcsr_multiply, dbcsr_iterator_next_block, & dbcsr_iterator_start, dbcsr_iterator_stop, dbcsr_iterator_blocks_left, & diff --git a/src/qs_active_space_types.F b/src/qs_active_space_types.F index 005bd55907..cc6eff3cec 100644 --- a/src/qs_active_space_types.F +++ b/src/qs_active_space_types.F @@ -16,7 +16,7 @@ MODULE qs_active_space_types USE cp_dbcsr_operations, ONLY: dbcsr_deallocate_matrix_set USE cp_fm_types, ONLY: cp_fm_release,& cp_fm_type - USE dbcsr_api, ONLY: dbcsr_csr_destroy,& + USE cp_dbcsr_api, ONLY: dbcsr_csr_destroy,& dbcsr_csr_p_type,& dbcsr_p_type USE input_constants, ONLY: eri_method_gpw_ht diff --git a/src/qs_active_space_utils.F b/src/qs_active_space_utils.F index 462148b9fc..4d22fc7a3b 100644 --- a/src/qs_active_space_utils.F +++ b/src/qs_active_space_utils.F @@ -16,7 +16,7 @@ MODULE qs_active_space_utils USE cp_fm_types, ONLY: cp_fm_get_element,& cp_fm_get_info,& cp_fm_type - USE dbcsr_api, ONLY: dbcsr_csr_type + USE cp_dbcsr_api, ONLY: dbcsr_csr_type USE kinds, ONLY: dp USE message_passing, ONLY: mp_comm_type USE qs_active_space_types, ONLY: csr_idx_from_combined,& diff --git a/src/qs_atomic_block.F b/src/qs_atomic_block.F index 53707f1215..4eff7a4cfa 100644 --- a/src/qs_atomic_block.F +++ b/src/qs_atomic_block.F @@ -15,7 +15,7 @@ MODULE qs_atomic_block USE atom_kind_orbitals, ONLY: calculate_atomic_orbitals USE atomic_kind_types, ONLY: atomic_kind_type,& get_atomic_kind_set - USE dbcsr_api, ONLY: & + USE cp_dbcsr_api, ONLY: & dbcsr_add_on_diag, dbcsr_dot, dbcsr_get_info, dbcsr_iterator_blocks_left, & dbcsr_iterator_next_block, dbcsr_iterator_start, dbcsr_iterator_stop, dbcsr_iterator_type, & dbcsr_p_type, dbcsr_scale, dbcsr_set, dbcsr_type diff --git a/src/qs_band_structure.F b/src/qs_band_structure.F index afc4a1c96f..3284345e96 100644 --- a/src/qs_band_structure.F +++ b/src/qs_band_structure.F @@ -19,7 +19,7 @@ MODULE qs_band_structure open_file USE cp_log_handling, ONLY: cp_logger_get_default_io_unit USE cp_parser_methods, ONLY: read_float_object - USE dbcsr_api, ONLY: dbcsr_p_type + USE cp_dbcsr_api, ONLY: dbcsr_p_type USE input_section_types, ONLY: section_vals_get,& section_vals_get_subs_vals,& section_vals_type,& diff --git a/src/qs_basis_gradient.F b/src/qs_basis_gradient.F index 9e51c0481c..0680458ffe 100644 --- a/src/qs_basis_gradient.F +++ b/src/qs_basis_gradient.F @@ -19,7 +19,7 @@ MODULE qs_basis_gradient USE cp_fm_types, ONLY: cp_fm_type USE cp_log_handling, ONLY: cp_get_default_logger,& cp_logger_type - USE dbcsr_api, ONLY: dbcsr_copy,& + USE cp_dbcsr_api, ONLY: dbcsr_copy,& dbcsr_p_type,& dbcsr_set,& dbcsr_type diff --git a/src/qs_cdft_types.F b/src/qs_cdft_types.F index 745de12e7a..db65575bf0 100644 --- a/src/qs_cdft_types.F +++ b/src/qs_cdft_types.F @@ -14,7 +14,7 @@ MODULE qs_cdft_types USE cp_array_utils, ONLY: cp_1d_r_p_type USE cp_fm_types, ONLY: cp_fm_type - USE dbcsr_api, ONLY: dbcsr_p_type + USE cp_dbcsr_api, ONLY: dbcsr_p_type USE hirshfeld_types, ONLY: hirshfeld_type,& release_hirshfeld_type USE input_constants, ONLY: becke_cutoff_global,& diff --git a/src/qs_chargemol.F b/src/qs_chargemol.F index 2d29bbe32e..2a93c271fc 100644 --- a/src/qs_chargemol.F +++ b/src/qs_chargemol.F @@ -30,7 +30,7 @@ MODULE qs_chargemol cp_logger_get_default_io_unit,& cp_logger_type USE cp_output_handling, ONLY: cp_print_key_generate_filename - USE dbcsr_api, ONLY: dbcsr_p_type + USE cp_dbcsr_api, ONLY: dbcsr_p_type USE input_section_types, ONLY: section_vals_get_subs_vals,& section_vals_type,& section_vals_val_get diff --git a/src/qs_collocate_density.F b/src/qs_collocate_density.F index c7b28fc36c..6ce24e5dd1 100644 --- a/src/qs_collocate_density.F +++ b/src/qs_collocate_density.F @@ -50,7 +50,7 @@ MODULE qs_collocate_density USE cp_fm_types, ONLY: cp_fm_get_element, & cp_fm_get_info, & cp_fm_type - USE dbcsr_api, ONLY: dbcsr_copy, & + USE cp_dbcsr_api, ONLY: dbcsr_copy, & dbcsr_get_block_p, & dbcsr_p_type, & dbcsr_type diff --git a/src/qs_commutators.F b/src/qs_commutators.F index 16bf77fcf8..c7c4205381 100644 --- a/src/qs_commutators.F +++ b/src/qs_commutators.F @@ -17,7 +17,7 @@ MODULE qs_commutators USE cp_control_types, ONLY: dft_control_type USE cp_dbcsr_cp2k_link, ONLY: cp_dbcsr_alloc_block_from_nbl USE cp_dbcsr_operations, ONLY: dbcsr_allocate_matrix_set - USE dbcsr_api, ONLY: dbcsr_create,& + USE cp_dbcsr_api, ONLY: dbcsr_create,& dbcsr_p_type,& dbcsr_set USE kinds, ONLY: dp diff --git a/src/qs_condnum.F b/src/qs_condnum.F index 187565e348..095ac8bc72 100644 --- a/src/qs_condnum.F +++ b/src/qs_condnum.F @@ -23,7 +23,7 @@ MODULE qs_condnum USE cp_fm_types, ONLY: cp_fm_create,& cp_fm_release,& cp_fm_type - USE dbcsr_api, ONLY: & + USE cp_dbcsr_api, ONLY: & dbcsr_add, dbcsr_copy, dbcsr_create, dbcsr_desymmetrize, dbcsr_gershgorin_norm, & dbcsr_get_block_diag, dbcsr_get_info, dbcsr_get_matrix_type, dbcsr_iterator_blocks_left, & dbcsr_iterator_next_block, dbcsr_iterator_start, dbcsr_iterator_stop, dbcsr_iterator_type, & diff --git a/src/qs_core_energies.F b/src/qs_core_energies.F index e96c2471e4..b0ca9d0002 100644 --- a/src/qs_core_energies.F +++ b/src/qs_core_energies.F @@ -19,7 +19,7 @@ MODULE qs_core_energies atprop_type USE cell_types, ONLY: cell_type,& pbc - USE dbcsr_api, ONLY: dbcsr_dot,& + USE cp_dbcsr_api, ONLY: dbcsr_dot,& dbcsr_p_type,& dbcsr_type USE distribution_1d_types, ONLY: distribution_1d_type diff --git a/src/qs_core_hamiltonian.F b/src/qs_core_hamiltonian.F index e0176aa3f0..f68c6cbf09 100644 --- a/src/qs_core_hamiltonian.F +++ b/src/qs_core_hamiltonian.F @@ -93,7 +93,7 @@ MODULE qs_core_hamiltonian cp_print_key_finished_output,& cp_print_key_should_output,& cp_print_key_unit_nr - USE dbcsr_api, ONLY: & + USE cp_dbcsr_api, ONLY: & dbcsr_add, dbcsr_copy, dbcsr_create, dbcsr_distribution_type, dbcsr_iterator_blocks_left, & dbcsr_iterator_next_block, dbcsr_iterator_start, dbcsr_iterator_stop, dbcsr_iterator_type, & dbcsr_p_type, dbcsr_set, dbcsr_type, dbcsr_type_antisymmetric diff --git a/src/qs_dcdr.F b/src/qs_dcdr.F index 5d8eaa8a17..b74a98a378 100644 --- a/src/qs_dcdr.F +++ b/src/qs_dcdr.F @@ -32,7 +32,7 @@ MODULE qs_dcdr cp_logger_type USE cp_output_handling, ONLY: cp_print_key_finished_output,& cp_print_key_unit_nr - USE dbcsr_api, ONLY: dbcsr_add,& + USE cp_dbcsr_api, ONLY: dbcsr_add,& dbcsr_copy,& dbcsr_desymmetrize,& dbcsr_p_type,& diff --git a/src/qs_dcdr_ao.F b/src/qs_dcdr_ao.F index ddc62d927e..0a29fc39e3 100644 --- a/src/qs_dcdr_ao.F +++ b/src/qs_dcdr_ao.F @@ -26,7 +26,7 @@ MODULE qs_dcdr_ao cp_fm_type USE cp_log_handling, ONLY: cp_get_default_logger,& cp_logger_type - USE dbcsr_api, ONLY: dbcsr_copy,& + USE cp_dbcsr_api, ONLY: dbcsr_copy,& dbcsr_get_block_p,& dbcsr_p_type,& dbcsr_set,& diff --git a/src/qs_dcdr_utils.F b/src/qs_dcdr_utils.F index 42e0a50dc1..ad0302926e 100644 --- a/src/qs_dcdr_utils.F +++ b/src/qs_dcdr_utils.F @@ -42,7 +42,7 @@ MODULE qs_dcdr_utils cp_print_key_unit_nr USE cp_result_methods, ONLY: get_results USE cp_result_types, ONLY: cp_result_type - USE dbcsr_api, ONLY: dbcsr_copy,& + USE cp_dbcsr_api, ONLY: dbcsr_copy,& dbcsr_create,& dbcsr_init_p,& dbcsr_p_type,& diff --git a/src/qs_density_matrices.F b/src/qs_density_matrices.F index 08e1926aa3..0d8b45cbe0 100644 --- a/src/qs_density_matrices.F +++ b/src/qs_density_matrices.F @@ -33,7 +33,7 @@ MODULE qs_density_matrices USE cp_log_handling, ONLY: cp_get_default_logger,& cp_logger_get_default_unit_nr,& cp_logger_type - USE dbcsr_api, ONLY: dbcsr_copy,& + USE cp_dbcsr_api, ONLY: dbcsr_copy,& dbcsr_multiply,& dbcsr_release,& dbcsr_scale_by_vector,& diff --git a/src/qs_dftb3_methods.F b/src/qs_dftb3_methods.F index ce7bdd39da..dae4f95a0f 100644 --- a/src/qs_dftb3_methods.F +++ b/src/qs_dftb3_methods.F @@ -14,7 +14,7 @@ MODULE qs_dftb3_methods get_atomic_kind_set USE atprop_types, ONLY: atprop_type USE cell_types, ONLY: cell_type - USE dbcsr_api, ONLY: dbcsr_add,& + USE cp_dbcsr_api, ONLY: dbcsr_add,& dbcsr_get_block_p,& dbcsr_iterator_blocks_left,& dbcsr_iterator_next_block,& diff --git a/src/qs_dftb_coulomb.F b/src/qs_dftb_coulomb.F index 564ae79195..7a3a5a99fd 100644 --- a/src/qs_dftb_coulomb.F +++ b/src/qs_dftb_coulomb.F @@ -20,7 +20,7 @@ MODULE qs_dftb_coulomb pbc USE cp_control_types, ONLY: dft_control_type,& dftb_control_type - USE dbcsr_api, ONLY: dbcsr_add,& + USE cp_dbcsr_api, ONLY: dbcsr_add,& dbcsr_get_block_p,& dbcsr_iterator_blocks_left,& dbcsr_iterator_next_block,& diff --git a/src/qs_dftb_matrices.F b/src/qs_dftb_matrices.F index 4f62c8c138..1e5e678330 100644 --- a/src/qs_dftb_matrices.F +++ b/src/qs_dftb_matrices.F @@ -27,7 +27,7 @@ MODULE qs_dftb_matrices cp_print_key_finished_output,& cp_print_key_should_output,& cp_print_key_unit_nr - USE dbcsr_api, ONLY: & + USE cp_dbcsr_api, ONLY: & dbcsr_add, dbcsr_convert_offsets_to_sizes, dbcsr_copy, dbcsr_create, & dbcsr_distribution_type, dbcsr_dot, dbcsr_finalize, dbcsr_get_block_p, dbcsr_multiply, & dbcsr_p_type, dbcsr_type, dbcsr_type_antisymmetric, dbcsr_type_symmetric diff --git a/src/qs_diis.F b/src/qs_diis.F index 62746224e5..454c95b1e4 100644 --- a/src/qs_diis.F +++ b/src/qs_diis.F @@ -46,7 +46,7 @@ MODULE qs_diis cp_to_string USE cp_output_handling, ONLY: cp_print_key_finished_output,& cp_print_key_unit_nr - USE dbcsr_api, ONLY: & + USE cp_dbcsr_api, ONLY: & dbcsr_add, dbcsr_copy, dbcsr_create, dbcsr_dot, dbcsr_maxabs, dbcsr_multiply, & dbcsr_p_type, dbcsr_release, dbcsr_set, dbcsr_transposed, dbcsr_type USE dm_ls_scf_types, ONLY: ls_scf_env_type diff --git a/src/qs_diis_types.F b/src/qs_diis_types.F index 7bef1c06ec..19139ec182 100644 --- a/src/qs_diis_types.F +++ b/src/qs_diis_types.F @@ -16,7 +16,7 @@ MODULE qs_diis_types cp_cfm_type USE cp_fm_types, ONLY: cp_fm_release,& cp_fm_type - USE dbcsr_api, ONLY: dbcsr_p_type,& + USE cp_dbcsr_api, ONLY: dbcsr_p_type,& dbcsr_release USE kinds, ONLY: dp #include "./base/base_uses.f90" diff --git a/src/qs_efield_berry.F b/src/qs_efield_berry.F index a853ea5867..f73a2176e3 100644 --- a/src/qs_efield_berry.F +++ b/src/qs_efield_berry.F @@ -42,7 +42,7 @@ MODULE qs_efield_berry cp_fm_release,& cp_fm_set_all,& cp_fm_type - USE dbcsr_api, ONLY: dbcsr_copy,& + USE cp_dbcsr_api, ONLY: dbcsr_copy,& dbcsr_get_block_p,& dbcsr_p_type,& dbcsr_set,& diff --git a/src/qs_efield_local.F b/src/qs_efield_local.F index b892575244..e2a9f477d2 100644 --- a/src/qs_efield_local.F +++ b/src/qs_efield_local.F @@ -22,7 +22,7 @@ MODULE qs_efield_local USE cell_types, ONLY: cell_type,& pbc USE cp_control_types, ONLY: dft_control_type - USE dbcsr_api, ONLY: dbcsr_add,& + USE cp_dbcsr_api, ONLY: dbcsr_add,& dbcsr_copy,& dbcsr_dot,& dbcsr_get_block_p,& diff --git a/src/qs_elec_field.F b/src/qs_elec_field.F index 0bd3c1ce02..1606873737 100644 --- a/src/qs_elec_field.F +++ b/src/qs_elec_field.F @@ -25,7 +25,7 @@ MODULE qs_elec_field cp_print_key_finished_output,& cp_print_key_should_output,& cp_print_key_unit_nr - USE dbcsr_api, ONLY: dbcsr_get_block_p,& + USE cp_dbcsr_api, ONLY: dbcsr_get_block_p,& dbcsr_p_type USE input_section_types, ONLY: section_vals_val_get USE kinds, ONLY: dp diff --git a/src/qs_elf_methods.F b/src/qs_elf_methods.F index 43b4f1679c..5735d80709 100644 --- a/src/qs_elf_methods.F +++ b/src/qs_elf_methods.F @@ -12,7 +12,7 @@ !> \author JGH ! ************************************************************************************************** MODULE qs_elf_methods - USE dbcsr_api, ONLY: dbcsr_p_type + USE cp_dbcsr_api, ONLY: dbcsr_p_type USE kinds, ONLY: dp USE mathconstants, ONLY: pi USE pw_env_types, ONLY: pw_env_get,& diff --git a/src/qs_energy_init.F b/src/qs_energy_init.F index 5d27fac3f6..0d5dfa2c93 100644 --- a/src/qs_energy_init.F +++ b/src/qs_energy_init.F @@ -14,7 +14,7 @@ MODULE qs_energy_init USE cp_control_types, ONLY: dft_control_type USE cp_dbcsr_operations, ONLY: dbcsr_allocate_matrix_set - USE dbcsr_api, ONLY: dbcsr_copy,& + USE cp_dbcsr_api, ONLY: dbcsr_copy,& dbcsr_p_type,& dbcsr_set,& dbcsr_type diff --git a/src/qs_energy_matrix_w.F b/src/qs_energy_matrix_w.F index 46682d2fcf..c2fa0cbc2d 100644 --- a/src/qs_energy_matrix_w.F +++ b/src/qs_energy_matrix_w.F @@ -19,7 +19,7 @@ MODULE qs_energy_matrix_w USE cp_fm_types, ONLY: cp_fm_create,& cp_fm_release,& cp_fm_type - USE dbcsr_api, ONLY: dbcsr_p_type,& + USE cp_dbcsr_api, ONLY: dbcsr_p_type,& dbcsr_set USE kinds, ONLY: dp USE kpoint_methods, ONLY: kpoint_density_matrices,& diff --git a/src/qs_energy_utils.F b/src/qs_energy_utils.F index 0cc355c06d..12672382e1 100644 --- a/src/qs_energy_utils.F +++ b/src/qs_energy_utils.F @@ -18,7 +18,7 @@ MODULE qs_energy_utils atprop_type USE cp_control_types, ONLY: dft_control_type USE cp_control_utils, ONLY: read_ddapc_section - USE dbcsr_api, ONLY: dbcsr_copy,& + USE cp_dbcsr_api, ONLY: dbcsr_copy,& dbcsr_create,& dbcsr_p_type,& dbcsr_release,& diff --git a/src/qs_energy_window.F b/src/qs_energy_window.F index 6ed0b9e9c8..c2963e9e35 100644 --- a/src/qs_energy_window.F +++ b/src/qs_energy_window.F @@ -32,7 +32,7 @@ MODULE qs_energy_window cp_print_key_finished_output,& cp_print_key_unit_nr USE cp_realspace_grid_cube, ONLY: cp_pw_to_cube - USE dbcsr_api, ONLY: & + USE cp_dbcsr_api, ONLY: & dbcsr_add, dbcsr_copy, dbcsr_copy_into_existing, dbcsr_create, dbcsr_desymmetrize, & dbcsr_frobenius_norm, dbcsr_get_info, dbcsr_multiply, dbcsr_p_type, dbcsr_release, & dbcsr_type diff --git a/src/qs_environment_methods.F b/src/qs_environment_methods.F index 5d4e6dda56..bcc3ff7c83 100644 --- a/src/qs_environment_methods.F +++ b/src/qs_environment_methods.F @@ -18,7 +18,7 @@ MODULE qs_environment_methods USE cp_blacs_env, ONLY: cp_blacs_env_type USE cp_control_types, ONLY: dft_control_type USE cp_dbcsr_operations, ONLY: cp_dbcsr_dist2d_to_dist - USE dbcsr_api, ONLY: dbcsr_distribution_type + USE cp_dbcsr_api, ONLY: dbcsr_distribution_type USE distribution_2d_types, ONLY: distribution_2d_release,& distribution_2d_type USE distribution_methods, ONLY: distribute_molecules_2d diff --git a/src/qs_environment_types.F b/src/qs_environment_types.F index 12e40acc05..2ad60be82a 100644 --- a/src/qs_environment_types.F +++ b/src/qs_environment_types.F @@ -31,7 +31,7 @@ MODULE qs_environment_types cp_fm_type USE cp_result_types, ONLY: cp_result_type USE cp_subsys_types, ONLY: cp_subsys_type - USE dbcsr_api, ONLY: dbcsr_distribution_type,& + USE cp_dbcsr_api, ONLY: dbcsr_distribution_type,& dbcsr_p_type,& dbcsr_release_p USE distribution_1d_types, ONLY: distribution_1d_type diff --git a/src/qs_fb_atomic_matrix_methods.F b/src/qs_fb_atomic_matrix_methods.F index 34c08f4c00..6e68b90595 100644 --- a/src/qs_fb_atomic_matrix_methods.F +++ b/src/qs_fb_atomic_matrix_methods.F @@ -7,7 +7,7 @@ MODULE qs_fb_atomic_matrix_methods - USE dbcsr_api, ONLY: dbcsr_get_block_p,& + USE cp_dbcsr_api, ONLY: dbcsr_get_block_p,& dbcsr_get_info,& dbcsr_get_stored_coordinates,& dbcsr_type diff --git a/src/qs_fb_com_tasks_types.F b/src/qs_fb_com_tasks_types.F index 6d76e7e54b..f6cf764b0e 100644 --- a/src/qs_fb_com_tasks_types.F +++ b/src/qs_fb_com_tasks_types.F @@ -7,7 +7,7 @@ MODULE qs_fb_com_tasks_types - USE dbcsr_api, ONLY: dbcsr_get_block_p,& + USE cp_dbcsr_api, ONLY: dbcsr_get_block_p,& dbcsr_get_info,& dbcsr_put_block,& dbcsr_type diff --git a/src/qs_fb_distribution_methods.F b/src/qs_fb_distribution_methods.F index c22ddab9f4..961f9497a9 100644 --- a/src/qs_fb_distribution_methods.F +++ b/src/qs_fb_distribution_methods.F @@ -12,7 +12,7 @@ MODULE qs_fb_distribution_methods cp_logger_type USE cp_output_handling, ONLY: cp_print_key_finished_output,& cp_print_key_unit_nr - USE dbcsr_api, ONLY: dbcsr_distribution_get,& + USE cp_dbcsr_api, ONLY: dbcsr_distribution_get,& dbcsr_distribution_type,& dbcsr_get_info,& dbcsr_nblkcols_total,& diff --git a/src/qs_fb_env_methods.F b/src/qs_fb_env_methods.F index 126980ec70..d4720d2352 100644 --- a/src/qs_fb_env_methods.F +++ b/src/qs_fb_env_methods.F @@ -41,7 +41,7 @@ MODULE qs_fb_env_methods USE cp_output_handling, ONLY: cp_print_key_finished_output,& cp_print_key_unit_nr USE cp_units, ONLY: cp_unit_from_cp2k - USE dbcsr_api, ONLY: & + USE cp_dbcsr_api, ONLY: & dbcsr_create, dbcsr_finalize, dbcsr_get_info, dbcsr_iterator_blocks_left, & dbcsr_iterator_next_block, dbcsr_iterator_start, dbcsr_iterator_stop, dbcsr_iterator_type, & dbcsr_multiply, dbcsr_p_type, dbcsr_release, dbcsr_reserve_blocks, dbcsr_set, dbcsr_type, & diff --git a/src/qs_fb_filter_matrix_methods.F b/src/qs_fb_filter_matrix_methods.F index ceb2032c6e..5c03bbec8e 100644 --- a/src/qs_fb_filter_matrix_methods.F +++ b/src/qs_fb_filter_matrix_methods.F @@ -9,7 +9,7 @@ MODULE qs_fb_filter_matrix_methods USE atomic_kind_types, ONLY: atomic_kind_type,& get_atomic_kind - USE dbcsr_api, ONLY: dbcsr_create,& + USE cp_dbcsr_api, ONLY: dbcsr_create,& dbcsr_distribution_type,& dbcsr_finalize,& dbcsr_get_info,& diff --git a/src/qs_fermi_contact.F b/src/qs_fermi_contact.F index 64c65e28a7..81c9d4786d 100644 --- a/src/qs_fermi_contact.F +++ b/src/qs_fermi_contact.F @@ -25,7 +25,7 @@ MODULE qs_fermi_contact cp_print_key_finished_output,& cp_print_key_should_output,& cp_print_key_unit_nr - USE dbcsr_api, ONLY: dbcsr_get_block_p,& + USE cp_dbcsr_api, ONLY: dbcsr_get_block_p,& dbcsr_p_type USE input_section_types, ONLY: section_vals_val_get USE kinds, ONLY: dp diff --git a/src/qs_force.F b/src/qs_force.F index 5bf236ddbc..b89c684764 100644 --- a/src/qs_force.F +++ b/src/qs_force.F @@ -23,7 +23,7 @@ MODULE qs_force cp_print_key_finished_output,& cp_print_key_should_output,& cp_print_key_unit_nr - USE dbcsr_api, ONLY: dbcsr_copy,& + USE cp_dbcsr_api, ONLY: dbcsr_copy,& dbcsr_p_type,& dbcsr_set USE dft_plus_u, ONLY: plus_u diff --git a/src/qs_gamma2kp.F b/src/qs_gamma2kp.F index 539909db1e..cc212c05f8 100644 --- a/src/qs_gamma2kp.F +++ b/src/qs_gamma2kp.F @@ -13,7 +13,7 @@ ! ************************************************************************************************** MODULE qs_gamma2kp USE cp_subsys_types, ONLY: cp_subsys_type - USE dbcsr_api, ONLY: dbcsr_add,& + USE cp_dbcsr_api, ONLY: dbcsr_add,& dbcsr_p_type USE input_constants, ONLY: atomic_guess,& xc_none diff --git a/src/qs_initial_guess.F b/src/qs_initial_guess.F index 96e36c6565..a0f13e78ab 100644 --- a/src/qs_initial_guess.F +++ b/src/qs_initial_guess.F @@ -36,7 +36,7 @@ MODULE qs_initial_guess cp_to_string USE cp_output_handling, ONLY: cp_print_key_finished_output,& cp_print_key_unit_nr - USE dbcsr_api, ONLY: & + USE cp_dbcsr_api, ONLY: & dbcsr_checksum, dbcsr_copy, dbcsr_dot, dbcsr_filter, dbcsr_get_diag, dbcsr_get_num_blocks, & dbcsr_get_occupation, dbcsr_iterator_blocks_left, dbcsr_iterator_next_block, & dbcsr_iterator_start, dbcsr_iterator_stop, dbcsr_iterator_type, dbcsr_multiply, & diff --git a/src/qs_integrate_potential_product.F b/src/qs_integrate_potential_product.F index b151eba1a9..c5e923b2ad 100644 --- a/src/qs_integrate_potential_product.F +++ b/src/qs_integrate_potential_product.F @@ -39,7 +39,7 @@ MODULE qs_integrate_potential_product pbc USE cp_control_types, ONLY: dft_control_type USE cp_dbcsr_operations, ONLY: dbcsr_deallocate_matrix_set - USE dbcsr_api, ONLY: dbcsr_copy,& + USE cp_dbcsr_api, ONLY: dbcsr_copy,& dbcsr_finalize,& dbcsr_get_block_p,& dbcsr_p_type,& diff --git a/src/qs_integrate_potential_single.F b/src/qs_integrate_potential_single.F index 4b825f87d1..f56793886a 100644 --- a/src/qs_integrate_potential_single.F +++ b/src/qs_integrate_potential_single.F @@ -38,7 +38,7 @@ MODULE qs_integrate_potential_single USE cell_types, ONLY: cell_type,& pbc USE cp_control_types, ONLY: dft_control_type - USE dbcsr_api, ONLY: dbcsr_get_block_p,& + USE cp_dbcsr_api, ONLY: dbcsr_get_block_p,& dbcsr_type USE external_potential_types, ONLY: get_potential,& gth_potential_type diff --git a/src/qs_kernel_methods.F b/src/qs_kernel_methods.F index 9ef540af52..4a9106cf57 100644 --- a/src/qs_kernel_methods.F +++ b/src/qs_kernel_methods.F @@ -8,7 +8,7 @@ MODULE qs_kernel_methods USE cp_control_types, ONLY: dft_control_type USE cp_dbcsr_operations, ONLY: dbcsr_allocate_matrix_set - USE dbcsr_api, ONLY: dbcsr_distribution_type,& + USE cp_dbcsr_api, ONLY: dbcsr_distribution_type,& dbcsr_init_p,& dbcsr_p_type USE input_section_types, ONLY: section_get_ival,& diff --git a/src/qs_kinetic.F b/src/qs_kinetic.F index 5279f25e46..2e6764797d 100644 --- a/src/qs_kinetic.F +++ b/src/qs_kinetic.F @@ -25,7 +25,7 @@ MODULE qs_kinetic USE block_p_types, ONLY: block_p_type USE cp_control_types, ONLY: dft_control_type USE cp_dbcsr_operations, ONLY: dbcsr_allocate_matrix_set - USE dbcsr_api, ONLY: dbcsr_filter,& + USE cp_dbcsr_api, ONLY: dbcsr_filter,& dbcsr_finalize,& dbcsr_get_block_p,& dbcsr_p_type,& diff --git a/src/qs_kpp1_env_methods.F b/src/qs_kpp1_env_methods.F index 2a759f7fa6..8dfa4b234d 100644 --- a/src/qs_kpp1_env_methods.F +++ b/src/qs_kpp1_env_methods.F @@ -25,7 +25,7 @@ MODULE qs_kpp1_env_methods USE cp_output_handling, ONLY: cp_print_key_finished_output,& cp_print_key_should_output,& cp_print_key_unit_nr - USE dbcsr_api, ONLY: dbcsr_add,& + USE cp_dbcsr_api, ONLY: dbcsr_add,& dbcsr_copy,& dbcsr_p_type,& dbcsr_scale,& diff --git a/src/qs_kpp1_env_types.F b/src/qs_kpp1_env_types.F index 64dfa00ba4..bff3fd94e7 100644 --- a/src/qs_kpp1_env_types.F +++ b/src/qs_kpp1_env_types.F @@ -12,7 +12,7 @@ !> \author Fawzi Mohamed ! ************************************************************************************************** MODULE qs_kpp1_env_types - USE dbcsr_api, ONLY: dbcsr_deallocate_matrix,& + USE cp_dbcsr_api, ONLY: dbcsr_deallocate_matrix,& dbcsr_p_type USE xc_derivative_set_types, ONLY: xc_derivative_set_type,& xc_dset_release diff --git a/src/qs_ks_apply_restraints.F b/src/qs_ks_apply_restraints.F index d4199eceed..2b4ff420ae 100644 --- a/src/qs_ks_apply_restraints.F +++ b/src/qs_ks_apply_restraints.F @@ -14,7 +14,7 @@ MODULE qs_ks_apply_restraints copy_fm_to_dbcsr USE cp_fm_types, ONLY: cp_fm_create,& cp_fm_type - USE dbcsr_api, ONLY: dbcsr_p_type + USE cp_dbcsr_api, ONLY: dbcsr_p_type USE input_constants, ONLY: cdft_charge_constraint,& outer_scf_becke_constraint,& outer_scf_hirshfeld_constraint diff --git a/src/qs_ks_atom.F b/src/qs_ks_atom.F index 29b6665540..f2bbcf1224 100644 --- a/src/qs_ks_atom.F +++ b/src/qs_ks_atom.F @@ -19,7 +19,7 @@ MODULE qs_ks_atom gto_basis_set_type USE cp_array_utils, ONLY: cp_2d_r_p_type USE cp_control_types, ONLY: dft_control_type - USE dbcsr_api, ONLY: dbcsr_get_block_p,& + USE cp_dbcsr_api, ONLY: dbcsr_get_block_p,& dbcsr_p_type USE kinds, ONLY: dp,& int_8 diff --git a/src/qs_ks_methods.F b/src/qs_ks_methods.F index 6f4b74d16b..00cab702fb 100644 --- a/src/qs_ks_methods.F +++ b/src/qs_ks_methods.F @@ -43,7 +43,7 @@ MODULE qs_ks_methods cp_logger_type USE cp_output_handling, ONLY: cp_p_file,& cp_print_key_should_output - USE dbcsr_api, ONLY: & + USE cp_dbcsr_api, ONLY: & dbcsr_add, dbcsr_copy, dbcsr_create, dbcsr_filter, dbcsr_get_info, dbcsr_multiply, & dbcsr_p_type, dbcsr_release, dbcsr_set, dbcsr_type, dbcsr_type_antisymmetric, & dbcsr_type_symmetric diff --git a/src/qs_ks_qmmm_types.F b/src/qs_ks_qmmm_types.F index 2e55e83d7b..291ea03b11 100644 --- a/src/qs_ks_qmmm_types.F +++ b/src/qs_ks_qmmm_types.F @@ -14,7 +14,7 @@ MODULE qs_ks_qmmm_types USE cp_dbcsr_operations, ONLY: dbcsr_deallocate_matrix_set USE cube_utils, ONLY: cube_info_type,& destroy_cube_info - USE dbcsr_api, ONLY: dbcsr_p_type + USE cp_dbcsr_api, ONLY: dbcsr_p_type USE kinds, ONLY: dp USE pw_env_types, ONLY: pw_env_get,& pw_env_release,& diff --git a/src/qs_ks_reference.F b/src/qs_ks_reference.F index 0875ba46b3..a2e5d6d2a7 100644 --- a/src/qs_ks_reference.F +++ b/src/qs_ks_reference.F @@ -16,7 +16,7 @@ MODULE qs_ks_reference get_admm_env USE atomic_kind_types, ONLY: atomic_kind_type USE cp_control_types, ONLY: dft_control_type - USE dbcsr_api, ONLY: dbcsr_p_type + USE cp_dbcsr_api, ONLY: dbcsr_p_type USE hartree_local_methods, ONLY: Vh_1c_gg_integrals,& init_coulomb_local USE hartree_local_types, ONLY: hartree_local_create,& diff --git a/src/qs_ks_types.F b/src/qs_ks_types.F index b1edb1ead9..e4337bbc02 100644 --- a/src/qs_ks_types.F +++ b/src/qs_ks_types.F @@ -23,7 +23,7 @@ MODULE qs_ks_types USE cp_dbcsr_operations, ONLY: dbcsr_deallocate_matrix_set USE cp_result_types, ONLY: cp_result_type USE cp_subsys_types, ONLY: cp_subsys_type - USE dbcsr_api, ONLY: dbcsr_distribution_release,& + USE cp_dbcsr_api, ONLY: dbcsr_distribution_release,& dbcsr_distribution_type,& dbcsr_p_type USE distribution_1d_types, ONLY: distribution_1d_type diff --git a/src/qs_ks_utils.F b/src/qs_ks_utils.F index 9d187632a3..9d7fe5063f 100644 --- a/src/qs_ks_utils.F +++ b/src/qs_ks_utils.F @@ -48,7 +48,7 @@ MODULE qs_ks_utils cp_print_key_finished_output,& cp_print_key_should_output,& cp_print_key_unit_nr - USE dbcsr_api, ONLY: & + USE cp_dbcsr_api, ONLY: & dbcsr_add, dbcsr_copy, dbcsr_deallocate_matrix, dbcsr_dot, dbcsr_get_info, dbcsr_init_p, & dbcsr_multiply, dbcsr_p_type, dbcsr_release_p, dbcsr_scale, dbcsr_scale_by_vector, & dbcsr_set, dbcsr_type diff --git a/src/qs_linres_atom_current.F b/src/qs_linres_atom_current.F index e4a7f3d107..b610463076 100644 --- a/src/qs_linres_atom_current.F +++ b/src/qs_linres_atom_current.F @@ -24,7 +24,7 @@ MODULE qs_linres_atom_current pbc USE cp_control_types, ONLY: dft_control_type USE cp_log_handling, ONLY: cp_logger_get_default_io_unit - USE dbcsr_api, ONLY: dbcsr_get_block_p,& + USE cp_dbcsr_api, ONLY: dbcsr_get_block_p,& dbcsr_p_type USE input_constants, ONLY: current_gauge_atom,& current_gauge_r,& diff --git a/src/qs_linres_current.F b/src/qs_linres_current.F index 93bbc6535a..24a8c4876a 100644 --- a/src/qs_linres_current.F +++ b/src/qs_linres_current.F @@ -51,7 +51,7 @@ MODULE qs_linres_current USE cube_utils, ONLY: compute_cube_center,& cube_info_type,& return_cube - USE dbcsr_api, ONLY: & + USE cp_dbcsr_api, ONLY: & dbcsr_add_block_node, dbcsr_convert_offsets_to_sizes, dbcsr_copy, dbcsr_create, & dbcsr_deallocate_matrix, dbcsr_distribution_type, dbcsr_finalize, dbcsr_get_block_p, & dbcsr_p_type, dbcsr_set, dbcsr_type, dbcsr_type_antisymmetric, dbcsr_type_no_symmetry diff --git a/src/qs_linres_current_utils.F b/src/qs_linres_current_utils.F index 55f175939a..6177b07aa9 100644 --- a/src/qs_linres_current_utils.F +++ b/src/qs_linres_current_utils.F @@ -47,7 +47,7 @@ MODULE qs_linres_current_utils cp_print_key_finished_output,& cp_print_key_should_output,& cp_print_key_unit_nr - USE dbcsr_api, ONLY: dbcsr_convert_offsets_to_sizes,& + USE cp_dbcsr_api, ONLY: dbcsr_convert_offsets_to_sizes,& dbcsr_copy,& dbcsr_create,& dbcsr_distribution_type,& diff --git a/src/qs_linres_epr_nablavks.F b/src/qs_linres_epr_nablavks.F index 4778129f2f..9ae8036beb 100644 --- a/src/qs_linres_epr_nablavks.F +++ b/src/qs_linres_epr_nablavks.F @@ -23,7 +23,7 @@ MODULE qs_linres_epr_nablavks cp_print_key_should_output,& cp_print_key_unit_nr USE cp_realspace_grid_cube, ONLY: cp_pw_to_cube - USE dbcsr_api, ONLY: dbcsr_p_type + USE cp_dbcsr_api, ONLY: dbcsr_p_type USE external_potential_types, ONLY: all_potential_type,& get_potential,& gth_potential_type,& diff --git a/src/qs_linres_epr_ownutils.F b/src/qs_linres_epr_ownutils.F index b28db49dfd..3179da85ca 100644 --- a/src/qs_linres_epr_ownutils.F +++ b/src/qs_linres_epr_ownutils.F @@ -21,7 +21,7 @@ MODULE qs_linres_epr_ownutils cp_print_key_finished_output,& cp_print_key_should_output,& cp_print_key_unit_nr - USE dbcsr_api, ONLY: dbcsr_p_type + USE cp_dbcsr_api, ONLY: dbcsr_p_type USE input_section_types, ONLY: section_vals_get_subs_vals,& section_vals_type,& section_vals_val_get diff --git a/src/qs_linres_issc_utils.F b/src/qs_linres_issc_utils.F index 19156cc38c..1a1f4ab6e0 100644 --- a/src/qs_linres_issc_utils.F +++ b/src/qs_linres_issc_utils.F @@ -44,7 +44,7 @@ MODULE qs_linres_issc_utils cp_print_key_finished_output,& cp_print_key_should_output,& cp_print_key_unit_nr - USE dbcsr_api, ONLY: dbcsr_convert_offsets_to_sizes,& + USE cp_dbcsr_api, ONLY: dbcsr_convert_offsets_to_sizes,& dbcsr_copy,& dbcsr_create,& dbcsr_distribution_type,& diff --git a/src/qs_linres_kernel.F b/src/qs_linres_kernel.F index 9704b3bb98..98ceae974f 100644 --- a/src/qs_linres_kernel.F +++ b/src/qs_linres_kernel.F @@ -25,7 +25,7 @@ MODULE qs_linres_kernel USE cp_log_handling, ONLY: cp_get_default_logger,& cp_logger_type,& cp_to_string - USE dbcsr_api, ONLY: dbcsr_add,& + USE cp_dbcsr_api, ONLY: dbcsr_add,& dbcsr_copy,& dbcsr_create,& dbcsr_deallocate_matrix,& diff --git a/src/qs_linres_methods.F b/src/qs_linres_methods.F index bc4b2ad98e..0dd7b5cbc2 100644 --- a/src/qs_linres_methods.F +++ b/src/qs_linres_methods.F @@ -38,7 +38,7 @@ MODULE qs_linres_methods cp_print_key_generate_filename,& cp_print_key_should_output,& cp_print_key_unit_nr - USE dbcsr_api, ONLY: dbcsr_checksum,& + USE cp_dbcsr_api, ONLY: dbcsr_checksum,& dbcsr_copy,& dbcsr_p_type,& dbcsr_set,& diff --git a/src/qs_linres_module.F b/src/qs_linres_module.F index c82579f773..02a347163b 100644 --- a/src/qs_linres_module.F +++ b/src/qs_linres_module.F @@ -25,7 +25,7 @@ MODULE qs_linres_module cp_logger_type USE cp_output_handling, ONLY: cp_print_key_finished_output,& cp_print_key_unit_nr - USE dbcsr_api, ONLY: dbcsr_p_type + USE cp_dbcsr_api, ONLY: dbcsr_p_type USE force_env_types, ONLY: force_env_get,& force_env_type,& use_qmmm,& diff --git a/src/qs_linres_op.F b/src/qs_linres_op.F index 7917511f24..fb80032b90 100644 --- a/src/qs_linres_op.F +++ b/src/qs_linres_op.F @@ -43,7 +43,7 @@ MODULE qs_linres_op cp_to_string USE cp_output_handling, ONLY: cp_print_key_finished_output,& cp_print_key_unit_nr - USE dbcsr_api, ONLY: & + USE cp_dbcsr_api, ONLY: & dbcsr_checksum, dbcsr_convert_offsets_to_sizes, dbcsr_copy, dbcsr_create, & dbcsr_deallocate_matrix, dbcsr_distribution_type, dbcsr_get_block_p, & dbcsr_iterator_blocks_left, dbcsr_iterator_next_block, dbcsr_iterator_start, & diff --git a/src/qs_linres_polar_utils.F b/src/qs_linres_polar_utils.F index 1acc0b4007..fdeed1935d 100644 --- a/src/qs_linres_polar_utils.F +++ b/src/qs_linres_polar_utils.F @@ -39,7 +39,7 @@ MODULE qs_linres_polar_utils USE cp_result_methods, ONLY: cp_results_erase,& put_results USE cp_result_types, ONLY: cp_result_type - USE dbcsr_api, ONLY: dbcsr_p_type + USE cp_dbcsr_api, ONLY: dbcsr_p_type USE force_env_types, ONLY: force_env_get,& force_env_type USE input_section_types, ONLY: section_vals_get_subs_vals,& diff --git a/src/qs_linres_types.F b/src/qs_linres_types.F index d55f24b159..47c69f78db 100644 --- a/src/qs_linres_types.F +++ b/src/qs_linres_types.F @@ -21,7 +21,7 @@ MODULE qs_linres_types cp_fm_struct_type USE cp_fm_types, ONLY: cp_fm_release,& cp_fm_type - USE dbcsr_api, ONLY: dbcsr_p_type + USE cp_dbcsr_api, ONLY: dbcsr_p_type USE kinds, ONLY: dp USE qs_grid_atom, ONLY: grid_atom_type USE qs_harmonics_atom, ONLY: harmonics_atom_type diff --git a/src/qs_loc_main.F b/src/qs_loc_main.F index be42384930..ddbf783838 100644 --- a/src/qs_loc_main.F +++ b/src/qs_loc_main.F @@ -33,7 +33,7 @@ MODULE qs_loc_main USE cp_fm_types, ONLY: & cp_fm_create, cp_fm_get_info, cp_fm_get_submatrix, cp_fm_init_random, cp_fm_release, & cp_fm_set_all, cp_fm_set_submatrix, cp_fm_to_fm, cp_fm_type - USE dbcsr_api, ONLY: dbcsr_create,& + USE cp_dbcsr_api, ONLY: dbcsr_create,& dbcsr_p_type,& dbcsr_set,& dbcsr_type,& diff --git a/src/qs_loc_methods.F b/src/qs_loc_methods.F index bf42014db2..8ace55e3ac 100644 --- a/src/qs_loc_methods.F +++ b/src/qs_loc_methods.F @@ -53,7 +53,7 @@ MODULE qs_loc_methods cp_print_key_unit_nr USE cp_realspace_grid_cube, ONLY: cp_pw_to_cube USE cp_units, ONLY: cp_unit_from_cp2k - USE dbcsr_api, ONLY: dbcsr_copy,& + USE cp_dbcsr_api, ONLY: dbcsr_copy,& dbcsr_deallocate_matrix,& dbcsr_p_type,& dbcsr_set diff --git a/src/qs_loc_states.F b/src/qs_loc_states.F index 8ac23bab2a..cae63bb40a 100644 --- a/src/qs_loc_states.F +++ b/src/qs_loc_states.F @@ -17,7 +17,7 @@ MODULE qs_loc_states cp_logger_type USE cp_output_handling, ONLY: cp_p_file,& cp_print_key_should_output - USE dbcsr_api, ONLY: dbcsr_p_type + USE cp_dbcsr_api, ONLY: dbcsr_p_type USE input_section_types, ONLY: section_get_lval,& section_vals_get_subs_vals,& section_vals_type diff --git a/src/qs_loc_types.F b/src/qs_loc_types.F index 886fdf491b..7ac589d90b 100644 --- a/src/qs_loc_types.F +++ b/src/qs_loc_types.F @@ -30,7 +30,7 @@ MODULE qs_loc_types USE cp_array_utils, ONLY: cp_2d_r_p_type USE cp_fm_types, ONLY: cp_fm_release,& cp_fm_type - USE dbcsr_api, ONLY: dbcsr_deallocate_matrix,& + USE cp_dbcsr_api, ONLY: dbcsr_deallocate_matrix,& dbcsr_p_type USE distribution_1d_types, ONLY: distribution_1d_release,& distribution_1d_retain,& diff --git a/src/qs_loc_utils.F b/src/qs_loc_utils.F index 7f5582e9ba..d54ebba040 100644 --- a/src/qs_loc_utils.F +++ b/src/qs_loc_utils.F @@ -41,7 +41,7 @@ MODULE qs_loc_utils cp_print_key_generate_filename,& cp_print_key_should_output,& cp_print_key_unit_nr - USE dbcsr_api, ONLY: dbcsr_copy,& + USE cp_dbcsr_api, ONLY: dbcsr_copy,& dbcsr_get_block_p,& dbcsr_p_type,& dbcsr_set,& diff --git a/src/qs_local_properties.F b/src/qs_local_properties.F index 5067aa7377..cfec59f5f4 100644 --- a/src/qs_local_properties.F +++ b/src/qs_local_properties.F @@ -21,7 +21,7 @@ MODULE qs_local_properties USE cp_log_handling, ONLY: cp_get_default_logger,& cp_logger_get_default_io_unit,& cp_logger_type - USE dbcsr_api, ONLY: dbcsr_copy,& + USE cp_dbcsr_api, ONLY: dbcsr_copy,& dbcsr_p_type,& dbcsr_set,& dbcsr_type diff --git a/src/qs_localization_methods.F b/src/qs_localization_methods.F index 6f1124b2a5..993f2d3a9f 100644 --- a/src/qs_localization_methods.F +++ b/src/qs_localization_methods.F @@ -52,7 +52,7 @@ MODULE qs_localization_methods cp_fm_to_fm, cp_fm_to_fm_submat, cp_fm_type USE cp_log_handling, ONLY: cp_logger_get_default_io_unit,& cp_logger_get_default_unit_nr - USE dbcsr_api, ONLY: dbcsr_p_type + USE cp_dbcsr_api, ONLY: dbcsr_p_type USE kahan_sum, ONLY: accurate_sum USE kinds, ONLY: dp USE machine, ONLY: m_flush,& diff --git a/src/qs_matrix_w.F b/src/qs_matrix_w.F index 0ea7e3c361..4c32e38ce6 100644 --- a/src/qs_matrix_w.F +++ b/src/qs_matrix_w.F @@ -19,7 +19,7 @@ MODULE qs_matrix_w USE cp_fm_types, ONLY: cp_fm_create,& cp_fm_release,& cp_fm_type - USE dbcsr_api, ONLY: dbcsr_p_type,& + USE cp_dbcsr_api, ONLY: dbcsr_p_type,& dbcsr_set USE kinds, ONLY: dp USE kpoint_methods, ONLY: kpoint_density_matrices,& diff --git a/src/qs_mfp.F b/src/qs_mfp.F index 9b94a41e0a..1ba2914d76 100644 --- a/src/qs_mfp.F +++ b/src/qs_mfp.F @@ -22,7 +22,7 @@ MODULE qs_mfp cp_logger_type USE cp_output_handling, ONLY: cp_print_key_finished_output,& cp_print_key_unit_nr - USE dbcsr_api, ONLY: dbcsr_add,& + USE cp_dbcsr_api, ONLY: dbcsr_add,& dbcsr_copy,& dbcsr_desymmetrize,& dbcsr_get_block_p,& diff --git a/src/qs_mixing_utils.F b/src/qs_mixing_utils.F index 31b299064c..473f9c9540 100644 --- a/src/qs_mixing_utils.F +++ b/src/qs_mixing_utils.F @@ -11,7 +11,7 @@ MODULE qs_mixing_utils USE cp_control_types, ONLY: dft_control_type USE cp_dbcsr_cp2k_link, ONLY: cp_dbcsr_alloc_block_from_nbl USE cp_dbcsr_operations, ONLY: dbcsr_allocate_matrix_set - USE dbcsr_api, ONLY: dbcsr_create,& + USE cp_dbcsr_api, ONLY: dbcsr_create,& dbcsr_p_type,& dbcsr_set,& dbcsr_type,& diff --git a/src/qs_mo_io.F b/src/qs_mo_io.F index 4fa4178b3d..2b50c6b789 100644 --- a/src/qs_mo_io.F +++ b/src/qs_mo_io.F @@ -45,7 +45,7 @@ MODULE qs_mo_io cp_print_key_generate_filename,& cp_print_key_should_output,& cp_print_key_unit_nr - USE dbcsr_api, ONLY: dbcsr_binary_write,& + USE cp_dbcsr_api, ONLY: dbcsr_binary_write,& dbcsr_checksum,& dbcsr_create,& dbcsr_p_type,& diff --git a/src/qs_mo_methods.F b/src/qs_mo_methods.F index c3a42e57ca..647ddfaebf 100644 --- a/src/qs_mo_methods.F +++ b/src/qs_mo_methods.F @@ -37,7 +37,7 @@ MODULE qs_mo_methods cp_fm_to_fm,& cp_fm_type USE cp_log_handling, ONLY: cp_logger_get_default_io_unit - USE dbcsr_api, ONLY: dbcsr_copy,& + USE cp_dbcsr_api, ONLY: dbcsr_copy,& dbcsr_get_info,& dbcsr_init_p,& dbcsr_multiply,& diff --git a/src/qs_mo_types.F b/src/qs_mo_types.F index 79302512f1..521146324e 100644 --- a/src/qs_mo_types.F +++ b/src/qs_mo_types.F @@ -30,7 +30,7 @@ MODULE qs_mo_types cp_fm_release,& cp_fm_to_fm,& cp_fm_type - USE dbcsr_api, ONLY: dbcsr_copy,& + USE cp_dbcsr_api, ONLY: dbcsr_copy,& dbcsr_init_p,& dbcsr_release_p,& dbcsr_type diff --git a/src/qs_mom_methods.F b/src/qs_mom_methods.F index 80b768fed9..d368aed86d 100644 --- a/src/qs_mom_methods.F +++ b/src/qs_mom_methods.F @@ -25,7 +25,7 @@ MODULE qs_mom_methods cp_fm_type,& cp_fm_vectorsnorm,& cp_fm_vectorssum - USE dbcsr_api, ONLY: dbcsr_p_type + USE cp_dbcsr_api, ONLY: dbcsr_p_type USE input_constants, ONLY: momproj_norm,& momproj_sum,& momtype_imom,& diff --git a/src/qs_moments.F b/src/qs_moments.F index 11318cdfc4..1f9203da44 100644 --- a/src/qs_moments.F +++ b/src/qs_moments.F @@ -51,7 +51,7 @@ MODULE qs_moments USE cp_result_methods, ONLY: cp_results_erase,& put_results USE cp_result_types, ONLY: cp_result_type - USE dbcsr_api, ONLY: & + USE cp_dbcsr_api, ONLY: & dbcsr_copy, dbcsr_create, dbcsr_deallocate_matrix, dbcsr_distribution_type, dbcsr_dot, & dbcsr_get_block_p, dbcsr_init_p, dbcsr_multiply, dbcsr_p_type, dbcsr_set, dbcsr_trace, & dbcsr_type, dbcsr_type_antisymmetric, dbcsr_type_no_symmetry, dbcsr_type_symmetric diff --git a/src/qs_nonscf.F b/src/qs_nonscf.F index 5280f3a7e6..cd0a72d172 100644 --- a/src/qs_nonscf.F +++ b/src/qs_nonscf.F @@ -16,7 +16,7 @@ MODULE qs_nonscf USE cp_log_handling, ONLY: cp_get_default_logger,& cp_logger_get_default_io_unit,& cp_logger_type - USE dbcsr_api, ONLY: dbcsr_copy,& + USE cp_dbcsr_api, ONLY: dbcsr_copy,& dbcsr_dot,& dbcsr_p_type USE input_section_types, ONLY: section_vals_get_subs_vals,& diff --git a/src/qs_o3c_methods.F b/src/qs_o3c_methods.F index 5092b2fb2b..5a4dcc6a17 100644 --- a/src/qs_o3c_methods.F +++ b/src/qs_o3c_methods.F @@ -15,7 +15,7 @@ MODULE qs_o3c_methods USE ai_overlap3, ONLY: overlap3 USE basis_set_types, ONLY: gto_basis_set_p_type,& gto_basis_set_type - USE dbcsr_api, ONLY: dbcsr_get_block_p,& + USE cp_dbcsr_api, ONLY: dbcsr_get_block_p,& dbcsr_p_type,& dbcsr_type USE kinds, ONLY: dp diff --git a/src/qs_operators_ao.F b/src/qs_operators_ao.F index ea0f81f7f0..9c147ac670 100644 --- a/src/qs_operators_ao.F +++ b/src/qs_operators_ao.F @@ -22,7 +22,7 @@ MODULE qs_operators_ao pbc USE cp_log_handling, ONLY: cp_get_default_logger,& cp_logger_type - USE dbcsr_api, ONLY: dbcsr_get_block_p,& + USE cp_dbcsr_api, ONLY: dbcsr_get_block_p,& dbcsr_get_matrix_type,& dbcsr_has_symmetry,& dbcsr_p_type,& diff --git a/src/qs_ot.F b/src/qs_ot.F index fe42bf08f6..954b1a23ba 100644 --- a/src/qs_ot.F +++ b/src/qs_ot.F @@ -19,7 +19,7 @@ MODULE qs_ot cp_dbcsr_cholesky_restore USE cp_dbcsr_diag, ONLY: cp_dbcsr_heevd,& cp_dbcsr_syevd - USE dbcsr_api, ONLY: & + USE cp_dbcsr_api, ONLY: & dbcsr_add, dbcsr_add_on_diag, dbcsr_copy, dbcsr_distribution_type, dbcsr_filter, & dbcsr_frobenius_norm, dbcsr_gershgorin_norm, dbcsr_get_block_p, dbcsr_get_info, & dbcsr_get_occupation, dbcsr_hadamard_product, dbcsr_init_p, dbcsr_iterator_blocks_left, & diff --git a/src/qs_ot_eigensolver.F b/src/qs_ot_eigensolver.F index 682165be06..5b18e561e4 100644 --- a/src/qs_ot_eigensolver.F +++ b/src/qs_ot_eigensolver.F @@ -20,7 +20,7 @@ MODULE qs_ot_eigensolver USE cp_fm_types, ONLY: cp_fm_get_info,& cp_fm_type USE cp_log_handling, ONLY: cp_logger_get_default_io_unit - USE dbcsr_api, ONLY: & + USE cp_dbcsr_api, ONLY: & dbcsr_copy, dbcsr_dot, dbcsr_init_p, dbcsr_multiply, dbcsr_p_type, dbcsr_release_p, & dbcsr_scale, dbcsr_set, dbcsr_type, dbcsr_type_no_symmetry USE kinds, ONLY: dp diff --git a/src/qs_ot_minimizer.F b/src/qs_ot_minimizer.F index fb0e768bb9..21371cf3c2 100644 --- a/src/qs_ot_minimizer.F +++ b/src/qs_ot_minimizer.F @@ -16,7 +16,7 @@ MODULE qs_ot_minimizer USE cp_log_handling, ONLY: cp_get_default_logger,& cp_logger_get_default_unit_nr,& cp_logger_type - USE dbcsr_api, ONLY: dbcsr_add,& + USE cp_dbcsr_api, ONLY: dbcsr_add,& dbcsr_copy,& dbcsr_dot,& dbcsr_get_info,& diff --git a/src/qs_ot_scf.F b/src/qs_ot_scf.F index 39d81bde3f..4525a5acb9 100644 --- a/src/qs_ot_scf.F +++ b/src/qs_ot_scf.F @@ -20,7 +20,7 @@ MODULE qs_ot_scf cp_logger_type USE cp_output_handling, ONLY: cp_print_key_finished_output,& cp_print_key_unit_nr - USE dbcsr_api, ONLY: & + USE cp_dbcsr_api, ONLY: & dbcsr_copy, dbcsr_dot, dbcsr_get_diag, dbcsr_get_info, dbcsr_init_p, dbcsr_multiply, & dbcsr_p_type, dbcsr_release, dbcsr_scale_by_vector, dbcsr_set, dbcsr_set_diag, dbcsr_type, & dbcsr_type_no_symmetry diff --git a/src/qs_ot_types.F b/src/qs_ot_types.F index 859fc4b1d2..b104e8a6e8 100644 --- a/src/qs_ot_types.F +++ b/src/qs_ot_types.F @@ -24,7 +24,7 @@ MODULE qs_ot_types dbcsr_deallocate_matrix_set USE cp_fm_struct, ONLY: cp_fm_struct_get,& cp_fm_struct_type - USE dbcsr_api, ONLY: dbcsr_init_p,& + USE cp_dbcsr_api, ONLY: dbcsr_init_p,& dbcsr_p_type,& dbcsr_release_p,& dbcsr_set,& diff --git a/src/qs_overlap.F b/src/qs_overlap.F index 159ad21174..1053d1c373 100644 --- a/src/qs_overlap.F +++ b/src/qs_overlap.F @@ -31,7 +31,7 @@ MODULE qs_overlap USE cp_control_types, ONLY: dft_control_type USE cp_dbcsr_cp2k_link, ONLY: cp_dbcsr_alloc_block_from_nbl USE cp_dbcsr_operations, ONLY: dbcsr_allocate_matrix_set - USE dbcsr_api, ONLY: & + USE cp_dbcsr_api, ONLY: & dbcsr_create, dbcsr_distribution_type, dbcsr_filter, dbcsr_finalize, dbcsr_get_block_p, & dbcsr_p_type, dbcsr_type, dbcsr_type_antisymmetric, dbcsr_type_no_symmetry, & dbcsr_type_symmetric diff --git a/src/qs_p_env_methods.F b/src/qs_p_env_methods.F index 008ca0bf42..18a240eecf 100644 --- a/src/qs_p_env_methods.F +++ b/src/qs_p_env_methods.F @@ -49,7 +49,7 @@ MODULE qs_p_env_methods cp_to_string USE cp_output_handling, ONLY: cp_print_key_finished_output,& cp_print_key_unit_nr - USE dbcsr_api, ONLY: dbcsr_add,& + USE cp_dbcsr_api, ONLY: dbcsr_add,& dbcsr_copy,& dbcsr_p_type,& dbcsr_release,& diff --git a/src/qs_p_env_types.F b/src/qs_p_env_types.F index 4b3f923249..f3d048093f 100644 --- a/src/qs_p_env_types.F +++ b/src/qs_p_env_types.F @@ -15,7 +15,7 @@ MODULE qs_p_env_types USE cp_dbcsr_operations, ONLY: dbcsr_deallocate_matrix_set USE cp_fm_types, ONLY: cp_fm_release,& cp_fm_type - USE dbcsr_api, ONLY: dbcsr_p_type + USE cp_dbcsr_api, ONLY: dbcsr_p_type USE hartree_local_types, ONLY: hartree_local_release,& hartree_local_type USE preconditioner_types, ONLY: destroy_preconditioner,& diff --git a/src/qs_pdos.F b/src/qs_pdos.F index bba2cb0516..beb3ff1c67 100644 --- a/src/qs_pdos.F +++ b/src/qs_pdos.F @@ -41,7 +41,7 @@ MODULE qs_pdos cp_print_key_finished_output,& cp_print_key_should_output,& cp_print_key_unit_nr - USE dbcsr_api, ONLY: dbcsr_p_type + USE cp_dbcsr_api, ONLY: dbcsr_p_type USE input_section_types, ONLY: section_vals_get,& section_vals_get_subs_vals,& section_vals_type,& diff --git a/src/qs_period_efield_types.F b/src/qs_period_efield_types.F index fb4591f639..08fd806377 100644 --- a/src/qs_period_efield_types.F +++ b/src/qs_period_efield_types.F @@ -16,7 +16,7 @@ MODULE qs_period_efield_types USE cp_dbcsr_operations, ONLY: dbcsr_deallocate_matrix_set - USE dbcsr_api, ONLY: dbcsr_p_type + USE cp_dbcsr_api, ONLY: dbcsr_p_type USE kinds, ONLY: dp #include "./base/base_uses.f90" diff --git a/src/qs_rho_atom_methods.F b/src/qs_rho_atom_methods.F index 6254161f15..64d84f809e 100644 --- a/src/qs_rho_atom_methods.F +++ b/src/qs_rho_atom_methods.F @@ -14,7 +14,7 @@ MODULE qs_rho_atom_methods gto_basis_set_type USE cp_control_types, ONLY: dft_control_type,& gapw_control_type - USE dbcsr_api, ONLY: dbcsr_get_block_p,& + USE cp_dbcsr_api, ONLY: dbcsr_get_block_p,& dbcsr_p_type USE kinds, ONLY: dp USE kpoint_types, ONLY: get_kpoint_info,& diff --git a/src/qs_rho_methods.F b/src/qs_rho_methods.F index d7f745d7d8..de192ff617 100644 --- a/src/qs_rho_methods.F +++ b/src/qs_rho_methods.F @@ -20,7 +20,7 @@ MODULE qs_rho_methods USE cp_dbcsr_operations, ONLY: dbcsr_allocate_matrix_set,& dbcsr_deallocate_matrix_set USE cp_log_handling, ONLY: cp_to_string - USE dbcsr_api, ONLY: & + USE cp_dbcsr_api, ONLY: & dbcsr_add, dbcsr_copy, dbcsr_create, dbcsr_p_type, dbcsr_scale, dbcsr_set, dbcsr_type, & dbcsr_type_antisymmetric, dbcsr_type_symmetric USE kinds, ONLY: default_string_length,& diff --git a/src/qs_rho_types.F b/src/qs_rho_types.F index b05f304882..38804c1c1b 100644 --- a/src/qs_rho_types.F +++ b/src/qs_rho_types.F @@ -16,7 +16,7 @@ !> \author Fawzi Mohamed ! ************************************************************************************************** MODULE qs_rho_types - USE dbcsr_api, ONLY: dbcsr_p_type + USE cp_dbcsr_api, ONLY: dbcsr_p_type USE kinds, ONLY: dp USE kpoint_transitional, ONLY: get_1d_pointer,& get_2d_pointer,& diff --git a/src/qs_scf.F b/src/qs_scf.F index 7a25c1eb44..8a5a01fc52 100644 --- a/src/qs_scf.F +++ b/src/qs_scf.F @@ -69,7 +69,7 @@ MODULE qs_scf USE cp_result_methods, ONLY: get_results,& test_for_result USE cp_result_types, ONLY: cp_result_type - USE dbcsr_api, ONLY: dbcsr_copy,& + USE cp_dbcsr_api, ONLY: dbcsr_copy,& dbcsr_deallocate_matrix,& dbcsr_get_info,& dbcsr_init_p,& diff --git a/src/qs_scf_block_davidson.F b/src/qs_scf_block_davidson.F index 80f4fd3fe0..7372ea01b5 100644 --- a/src/qs_scf_block_davidson.F +++ b/src/qs_scf_block_davidson.F @@ -43,7 +43,7 @@ MODULE qs_scf_block_davidson cp_fm_to_fm_submat,& cp_fm_type,& cp_fm_vectorsnorm - USE dbcsr_api, ONLY: & + USE cp_dbcsr_api, ONLY: & dbcsr_add, dbcsr_copy, dbcsr_create, dbcsr_get_diag, dbcsr_get_info, dbcsr_init_p, & dbcsr_multiply, dbcsr_norm, dbcsr_norm_column, dbcsr_release_p, dbcsr_scale_by_vector, & dbcsr_type, dbcsr_type_no_symmetry, dbcsr_type_real_default, dbcsr_type_symmetric diff --git a/src/qs_scf_csr_write.F b/src/qs_scf_csr_write.F index d121f9d20e..3c7344dd4c 100644 --- a/src/qs_scf_csr_write.F +++ b/src/qs_scf_csr_write.F @@ -22,7 +22,7 @@ MODULE qs_scf_csr_write cp_print_key_finished_output,& cp_print_key_should_output,& cp_print_key_unit_nr - USE dbcsr_api, ONLY: & + USE cp_dbcsr_api, ONLY: & dbcsr_add, dbcsr_convert_dbcsr_to_csr, dbcsr_copy, dbcsr_create, & dbcsr_csr_create_from_dbcsr, dbcsr_csr_dbcsr_blkrow_dist, dbcsr_csr_destroy, & dbcsr_csr_type, dbcsr_csr_write, dbcsr_desymmetrize, dbcsr_finalize, dbcsr_get_block_p, & diff --git a/src/qs_scf_diagonalization.F b/src/qs_scf_diagonalization.F index 976659749b..b60afb4c97 100644 --- a/src/qs_scf_diagonalization.F +++ b/src/qs_scf_diagonalization.F @@ -51,7 +51,7 @@ MODULE qs_scf_diagonalization cp_logger_type USE cp_output_handling, ONLY: cp_print_key_finished_output,& cp_print_key_unit_nr - USE dbcsr_api, ONLY: & + USE cp_dbcsr_api, ONLY: & dbcsr_copy, dbcsr_create, dbcsr_deallocate_matrix, dbcsr_desymmetrize, dbcsr_p_type, & dbcsr_set, dbcsr_type, dbcsr_type_antisymmetric, dbcsr_type_no_symmetry, & dbcsr_type_symmetric diff --git a/src/qs_scf_initialization.F b/src/qs_scf_initialization.F index 47510cdb0b..5cb8967b7e 100644 --- a/src/qs_scf_initialization.F +++ b/src/qs_scf_initialization.F @@ -37,7 +37,7 @@ MODULE qs_scf_initialization cp_print_key_finished_output,& cp_print_key_should_output,& cp_print_key_unit_nr - USE dbcsr_api, ONLY: dbcsr_create,& + USE cp_dbcsr_api, ONLY: dbcsr_create,& dbcsr_init_p,& dbcsr_p_type,& dbcsr_type,& diff --git a/src/qs_scf_loop_utils.F b/src/qs_scf_loop_utils.F index 0eeca0ad78..7c0be49b91 100644 --- a/src/qs_scf_loop_utils.F +++ b/src/qs_scf_loop_utils.F @@ -11,7 +11,7 @@ MODULE qs_scf_loop_utils USE cp_control_types, ONLY: dft_control_type USE cp_external_control, ONLY: external_control USE cp_log_handling, ONLY: cp_to_string - USE dbcsr_api, ONLY: dbcsr_copy,& + USE cp_dbcsr_api, ONLY: dbcsr_copy,& dbcsr_get_info,& dbcsr_p_type,& dbcsr_type diff --git a/src/qs_scf_methods.F b/src/qs_scf_methods.F index 8fc0627b06..f1209ac013 100644 --- a/src/qs_scf_methods.F +++ b/src/qs_scf_methods.F @@ -37,7 +37,7 @@ MODULE qs_scf_methods cp_fm_release,& cp_fm_to_fm,& cp_fm_type - USE dbcsr_api, ONLY: & + USE cp_dbcsr_api, ONLY: & dbcsr_add, dbcsr_desymmetrize, dbcsr_get_block_p, dbcsr_iterator_blocks_left, & dbcsr_iterator_next_block, dbcsr_iterator_start, dbcsr_iterator_stop, dbcsr_iterator_type, & dbcsr_multiply, dbcsr_p_type, dbcsr_type diff --git a/src/qs_scf_output.F b/src/qs_scf_output.F index 83b8137105..4d1e8389e0 100644 --- a/src/qs_scf_output.F +++ b/src/qs_scf_output.F @@ -25,7 +25,7 @@ MODULE qs_scf_output cp_print_key_should_output,& cp_print_key_unit_nr USE cp_units, ONLY: cp_unit_from_cp2k - USE dbcsr_api, ONLY: dbcsr_p_type,& + USE cp_dbcsr_api, ONLY: dbcsr_p_type,& dbcsr_type USE input_constants, ONLY: & becke_cutoff_element, becke_cutoff_global, cdft_alpha_constraint, cdft_beta_constraint, & diff --git a/src/qs_scf_post_gpw.F b/src/qs_scf_post_gpw.F index ee6d7dc931..33ee8fbbcd 100644 --- a/src/qs_scf_post_gpw.F +++ b/src/qs_scf_post_gpw.F @@ -49,7 +49,7 @@ MODULE qs_scf_post_gpw cp_print_key_should_output,& cp_print_key_unit_nr USE cp_realspace_grid_cube, ONLY: cp_pw_to_cube - USE dbcsr_api, ONLY: dbcsr_add,& + USE cp_dbcsr_api, ONLY: dbcsr_add,& dbcsr_p_type,& dbcsr_type USE dct, ONLY: pw_shrink diff --git a/src/qs_scf_post_se.F b/src/qs_scf_post_se.F index 07e4ab625a..fe1a0d0738 100644 --- a/src/qs_scf_post_se.F +++ b/src/qs_scf_post_se.F @@ -33,7 +33,7 @@ MODULE qs_scf_post_se USE cp_result_methods, ONLY: cp_results_erase,& put_results USE cp_result_types, ONLY: cp_result_type - USE dbcsr_api, ONLY: dbcsr_get_block_p,& + USE cp_dbcsr_api, ONLY: dbcsr_get_block_p,& dbcsr_p_type USE input_section_types, ONLY: section_get_ival,& section_vals_get,& diff --git a/src/qs_scf_post_tb.F b/src/qs_scf_post_tb.F index 532ec3a373..ed4c7ad121 100644 --- a/src/qs_scf_post_tb.F +++ b/src/qs_scf_post_tb.F @@ -46,7 +46,7 @@ MODULE qs_scf_post_tb USE cp_result_methods, ONLY: cp_results_erase,& put_results USE cp_result_types, ONLY: cp_result_type - USE dbcsr_api, ONLY: dbcsr_p_type,& + USE cp_dbcsr_api, ONLY: dbcsr_p_type,& dbcsr_type USE input_constants, ONLY: ot_precond_full_all USE input_section_types, ONLY: section_get_ival,& diff --git a/src/qs_scf_types.F b/src/qs_scf_types.F index 6c28538358..ee490f0bcd 100644 --- a/src/qs_scf_types.F +++ b/src/qs_scf_types.F @@ -15,7 +15,7 @@ MODULE qs_scf_types USE cp_dbcsr_operations, ONLY: dbcsr_deallocate_matrix_set USE cp_fm_types, ONLY: cp_fm_release,& cp_fm_type - USE dbcsr_api, ONLY: dbcsr_deallocate_matrix,& + USE cp_dbcsr_api, ONLY: dbcsr_deallocate_matrix,& dbcsr_p_type,& dbcsr_type USE input_section_types, ONLY: section_vals_get_subs_vals,& diff --git a/src/qs_scf_wfn_mix.F b/src/qs_scf_wfn_mix.F index 6a1f010d42..8c0ef212b2 100644 --- a/src/qs_scf_wfn_mix.F +++ b/src/qs_scf_wfn_mix.F @@ -23,7 +23,7 @@ MODULE qs_scf_wfn_mix cp_fm_release,& cp_fm_to_fm,& cp_fm_type - USE dbcsr_api, ONLY: dbcsr_p_type + USE cp_dbcsr_api, ONLY: dbcsr_p_type USE input_constants, ONLY: wfn_mix_orig_external,& wfn_mix_orig_occ,& wfn_mix_orig_virtual diff --git a/src/qs_spin_orbit.F b/src/qs_spin_orbit.F index 2b7ec16c07..942188f8d7 100644 --- a/src/qs_spin_orbit.F +++ b/src/qs_spin_orbit.F @@ -24,7 +24,7 @@ MODULE qs_spin_orbit cp_print_key_finished_output,& cp_print_key_should_output,& cp_print_key_unit_nr - USE dbcsr_api, ONLY: dbcsr_get_block_p,& + USE cp_dbcsr_api, ONLY: dbcsr_get_block_p,& dbcsr_p_type USE input_section_types, ONLY: section_vals_val_get USE kinds, ONLY: dp diff --git a/src/qs_tddfpt2_assign.F b/src/qs_tddfpt2_assign.F index 51e8f6bacf..b92ee4c66f 100644 --- a/src/qs_tddfpt2_assign.F +++ b/src/qs_tddfpt2_assign.F @@ -19,7 +19,7 @@ MODULE qs_tddfpt2_assign cp_fm_release,& cp_fm_to_fm,& cp_fm_type - USE dbcsr_api, ONLY: dbcsr_p_type,& + USE cp_dbcsr_api, ONLY: dbcsr_p_type,& dbcsr_type USE exstates_types, ONLY: wfn_history_type USE kinds, ONLY: dp diff --git a/src/qs_tddfpt2_densities.F b/src/qs_tddfpt2_densities.F index 3c8c47e0e7..e6e421b2d3 100644 --- a/src/qs_tddfpt2_densities.F +++ b/src/qs_tddfpt2_densities.F @@ -13,7 +13,7 @@ MODULE qs_tddfpt2_densities copy_fm_to_dbcsr USE cp_fm_types, ONLY: cp_fm_get_info,& cp_fm_type - USE dbcsr_api, ONLY: dbcsr_p_type,& + USE cp_dbcsr_api, ONLY: dbcsr_p_type,& dbcsr_scale USE kinds, ONLY: default_string_length,& dp diff --git a/src/qs_tddfpt2_eigensolver.F b/src/qs_tddfpt2_eigensolver.F index 9544e24296..a8a58cb4e5 100644 --- a/src/qs_tddfpt2_eigensolver.F +++ b/src/qs_tddfpt2_eigensolver.F @@ -24,7 +24,7 @@ MODULE qs_tddfpt2_eigensolver cp_fm_release, cp_fm_set_all, cp_fm_set_submatrix, cp_fm_to_fm, cp_fm_type USE cp_log_handling, ONLY: cp_logger_type USE cp_output_handling, ONLY: cp_iterate - USE dbcsr_api, ONLY: dbcsr_get_info,& + USE cp_dbcsr_api, ONLY: dbcsr_get_info,& dbcsr_p_type,& dbcsr_type USE input_constants, ONLY: tddfpt_kernel_full,& diff --git a/src/qs_tddfpt2_fhxc.F b/src/qs_tddfpt2_fhxc.F index 8d88c6daf1..e33e561a66 100644 --- a/src/qs_tddfpt2_fhxc.F +++ b/src/qs_tddfpt2_fhxc.F @@ -17,7 +17,7 @@ MODULE qs_tddfpt2_fhxc cp_fm_get_info,& cp_fm_release,& cp_fm_type - USE dbcsr_api, ONLY: & + USE cp_dbcsr_api, ONLY: & dbcsr_add, dbcsr_copy, dbcsr_create, dbcsr_deallocate_matrix, dbcsr_get_info, & dbcsr_p_type, dbcsr_release, dbcsr_set, dbcsr_type, dbcsr_type_symmetric USE input_constants, ONLY: do_admm_aux_exch_func_none diff --git a/src/qs_tddfpt2_fhxc_forces.F b/src/qs_tddfpt2_fhxc_forces.F index c22912cfca..e27ffdb596 100644 --- a/src/qs_tddfpt2_fhxc_forces.F +++ b/src/qs_tddfpt2_fhxc_forces.F @@ -39,7 +39,7 @@ MODULE qs_tddfpt2_fhxc_forces USE cp_log_handling, ONLY: cp_get_default_logger,& cp_logger_get_default_unit_nr,& cp_logger_type - USE dbcsr_api, ONLY: & + USE cp_dbcsr_api, ONLY: & dbcsr_add, dbcsr_complete_redistribute, dbcsr_copy, dbcsr_create, dbcsr_filter, & dbcsr_get_block_p, dbcsr_iterator_blocks_left, dbcsr_iterator_next_block, & dbcsr_iterator_start, dbcsr_iterator_stop, dbcsr_iterator_type, dbcsr_p_type, & diff --git a/src/qs_tddfpt2_forces.F b/src/qs_tddfpt2_forces.F index b8c7d269b0..b15b3748f4 100644 --- a/src/qs_tddfpt2_forces.F +++ b/src/qs_tddfpt2_forces.F @@ -32,7 +32,7 @@ MODULE qs_tddfpt2_forces USE cp_log_handling, ONLY: cp_get_default_logger,& cp_logger_get_default_unit_nr,& cp_logger_type - USE dbcsr_api, ONLY: & + USE cp_dbcsr_api, ONLY: & dbcsr_add, dbcsr_complete_redistribute, dbcsr_copy, dbcsr_create, dbcsr_dot, dbcsr_p_type, & dbcsr_release, dbcsr_scale, dbcsr_set, dbcsr_type, dbcsr_type_antisymmetric USE exstates_types, ONLY: excited_energy_type,& diff --git a/src/qs_tddfpt2_fprint.F b/src/qs_tddfpt2_fprint.F index 61630eb3e5..f356405c6a 100644 --- a/src/qs_tddfpt2_fprint.F +++ b/src/qs_tddfpt2_fprint.F @@ -23,7 +23,7 @@ MODULE qs_tddfpt2_fprint cp_print_key_finished_output,& cp_print_key_should_output,& cp_print_key_unit_nr - USE dbcsr_api, ONLY: dbcsr_p_type + USE cp_dbcsr_api, ONLY: dbcsr_p_type USE efield_utils, ONLY: calculate_ecore_efield USE exstates_types, ONLY: excited_energy_type USE input_section_types, ONLY: section_vals_get_subs_vals,& diff --git a/src/qs_tddfpt2_lri_utils.F b/src/qs_tddfpt2_lri_utils.F index c2f6edb9f0..e9b14e3e77 100644 --- a/src/qs_tddfpt2_lri_utils.F +++ b/src/qs_tddfpt2_lri_utils.F @@ -19,7 +19,7 @@ MODULE qs_tddfpt2_lri_utils USE cp_control_types, ONLY: dft_control_type,& tddfpt2_control_type USE cp_dbcsr_operations, ONLY: dbcsr_allocate_matrix_set - USE dbcsr_api, ONLY: dbcsr_copy,& + USE cp_dbcsr_api, ONLY: dbcsr_copy,& dbcsr_deallocate_matrix,& dbcsr_p_type USE distribution_1d_types, ONLY: distribution_1d_type diff --git a/src/qs_tddfpt2_methods.F b/src/qs_tddfpt2_methods.F index cb1f02d666..e413282d1d 100644 --- a/src/qs_tddfpt2_methods.F +++ b/src/qs_tddfpt2_methods.F @@ -34,7 +34,7 @@ MODULE qs_tddfpt2_methods cp_print_key_finished_output,& cp_print_key_unit_nr,& cp_rm_iter_level - USE dbcsr_api, ONLY: dbcsr_p_type + USE cp_dbcsr_api, ONLY: dbcsr_p_type USE exstates_types, ONLY: excited_energy_type USE header, ONLY: tddfpt_header,& tddfpt_soc_header diff --git a/src/qs_tddfpt2_operators.F b/src/qs_tddfpt2_operators.F index d3d15347b4..1c1544b125 100644 --- a/src/qs_tddfpt2_operators.F +++ b/src/qs_tddfpt2_operators.F @@ -20,7 +20,7 @@ MODULE qs_tddfpt2_operators cp_fm_release,& cp_fm_to_fm,& cp_fm_type - USE dbcsr_api, ONLY: & + USE cp_dbcsr_api, ONLY: & dbcsr_create, dbcsr_filter, dbcsr_iterator_blocks_left, dbcsr_iterator_next_block, & dbcsr_iterator_start, dbcsr_iterator_stop, dbcsr_iterator_type, dbcsr_p_type, & dbcsr_release, dbcsr_set, dbcsr_type, dbcsr_type_no_symmetry diff --git a/src/qs_tddfpt2_properties.F b/src/qs_tddfpt2_properties.F index 8392ab36ca..fc6310238b 100644 --- a/src/qs_tddfpt2_properties.F +++ b/src/qs_tddfpt2_properties.F @@ -48,7 +48,7 @@ MODULE qs_tddfpt2_properties cp_print_key_should_output,& cp_print_key_unit_nr USE cp_realspace_grid_cube, ONLY: cp_pw_to_cube - USE dbcsr_api, ONLY: & + USE cp_dbcsr_api, ONLY: & dbcsr_copy, dbcsr_get_block_p, dbcsr_get_info, dbcsr_init_p, dbcsr_iterator_blocks_left, & dbcsr_iterator_next_block, dbcsr_iterator_start, dbcsr_iterator_stop, dbcsr_iterator_type, & dbcsr_p_type, dbcsr_set, dbcsr_type diff --git a/src/qs_tddfpt2_restart.F b/src/qs_tddfpt2_restart.F index e339ee26f6..fe24a03ee0 100644 --- a/src/qs_tddfpt2_restart.F +++ b/src/qs_tddfpt2_restart.F @@ -32,7 +32,7 @@ MODULE qs_tddfpt2_restart cp_print_key_generate_filename,& cp_print_key_should_output,& cp_print_key_unit_nr - USE dbcsr_api, ONLY: dbcsr_type + USE cp_dbcsr_api, ONLY: dbcsr_type USE input_section_types, ONLY: section_vals_get_subs_vals,& section_vals_type,& section_vals_val_get diff --git a/src/qs_tddfpt2_soc.F b/src/qs_tddfpt2_soc.F index 6c7e831f86..76839b0e41 100644 --- a/src/qs_tddfpt2_soc.F +++ b/src/qs_tddfpt2_soc.F @@ -34,7 +34,7 @@ MODULE qs_tddfpt2_soc cp_logger_get_default_unit_nr,& cp_logger_type USE cp_output_handling, ONLY: cp_print_key_unit_nr - USE dbcsr_api, ONLY: & + USE cp_dbcsr_api, ONLY: & dbcsr_copy, dbcsr_create, dbcsr_distribution_get, dbcsr_distribution_new, & dbcsr_distribution_release, dbcsr_distribution_type, dbcsr_get_info, dbcsr_multiply, & dbcsr_p_type, dbcsr_print, dbcsr_release, dbcsr_reserve_all_blocks, dbcsr_scale, & diff --git a/src/qs_tddfpt2_soc_types.F b/src/qs_tddfpt2_soc_types.F index 3d17fbf343..194d34ff00 100644 --- a/src/qs_tddfpt2_soc_types.F +++ b/src/qs_tddfpt2_soc_types.F @@ -9,7 +9,7 @@ MODULE qs_tddfpt2_soc_types USE cp_dbcsr_operations, ONLY: dbcsr_deallocate_matrix_set USE cp_fm_types, ONLY: cp_fm_release,& cp_fm_type - USE dbcsr_api, ONLY: dbcsr_p_type,& + USE cp_dbcsr_api, ONLY: dbcsr_p_type,& dbcsr_release USE kinds, ONLY: dp USE libint_wrapper, ONLY: cp_libint_static_cleanup diff --git a/src/qs_tddfpt2_soc_utils.F b/src/qs_tddfpt2_soc_utils.F index 5c7a9fa213..57be29f653 100644 --- a/src/qs_tddfpt2_soc_utils.F +++ b/src/qs_tddfpt2_soc_utils.F @@ -32,7 +32,7 @@ MODULE qs_tddfpt2_soc_utils cp_fm_to_fm,& cp_fm_to_fm_submat,& cp_fm_type - USE dbcsr_api, ONLY: dbcsr_copy,& + USE cp_dbcsr_api, ONLY: dbcsr_copy,& dbcsr_create,& dbcsr_desymmetrize,& dbcsr_get_info,& diff --git a/src/qs_tddfpt2_stda_utils.F b/src/qs_tddfpt2_stda_utils.F index 875c72a582..e58cd75e0a 100644 --- a/src/qs_tddfpt2_stda_utils.F +++ b/src/qs_tddfpt2_stda_utils.F @@ -39,7 +39,7 @@ MODULE qs_tddfpt2_stda_utils USE cp_log_handling, ONLY: cp_get_default_logger,& cp_logger_get_default_io_unit,& cp_logger_type - USE dbcsr_api, ONLY: & + USE cp_dbcsr_api, ONLY: & dbcsr_add_on_diag, dbcsr_create, dbcsr_distribution_type, dbcsr_filter, dbcsr_finalize, & dbcsr_get_block_p, dbcsr_iterator_blocks_left, dbcsr_iterator_next_block, & dbcsr_iterator_start, dbcsr_iterator_stop, dbcsr_iterator_type, dbcsr_p_type, & diff --git a/src/qs_tddfpt2_subgroups.F b/src/qs_tddfpt2_subgroups.F index fdc169fa40..64980e8fb7 100644 --- a/src/qs_tddfpt2_subgroups.F +++ b/src/qs_tddfpt2_subgroups.F @@ -28,7 +28,7 @@ MODULE qs_tddfpt2_subgroups cp_fm_get_info,& cp_fm_release,& cp_fm_type - USE dbcsr_api, ONLY: dbcsr_create,& + USE cp_dbcsr_api, ONLY: dbcsr_create,& dbcsr_distribution_release,& dbcsr_distribution_type,& dbcsr_get_info,& diff --git a/src/qs_tddfpt2_types.F b/src/qs_tddfpt2_types.F index 177b373ce5..724bc1e2be 100644 --- a/src/qs_tddfpt2_types.F +++ b/src/qs_tddfpt2_types.F @@ -25,7 +25,7 @@ MODULE qs_tddfpt2_types USE cp_fm_types, ONLY: cp_fm_create,& cp_fm_release,& cp_fm_type - USE dbcsr_api, ONLY: & + USE cp_dbcsr_api, ONLY: & dbcsr_complete_redistribute, dbcsr_create, dbcsr_deallocate_matrix, & dbcsr_distribution_type, dbcsr_get_info, dbcsr_init_p, dbcsr_p_type, dbcsr_release_p, & dbcsr_type, dbcsr_type_antisymmetric diff --git a/src/qs_tddfpt2_utils.F b/src/qs_tddfpt2_utils.F index 0af1f578d2..908c195d44 100644 --- a/src/qs_tddfpt2_utils.F +++ b/src/qs_tddfpt2_utils.F @@ -31,7 +31,7 @@ MODULE qs_tddfpt2_utils USE cp_log_handling, ONLY: cp_get_default_logger,& cp_logger_get_default_io_unit,& cp_logger_type - USE dbcsr_api, ONLY: dbcsr_add,& + USE cp_dbcsr_api, ONLY: dbcsr_add,& dbcsr_copy,& dbcsr_get_info,& dbcsr_init_p,& diff --git a/src/qs_tddfpt_eigensolver.F b/src/qs_tddfpt_eigensolver.F index 549f0eb31b..135741a6f4 100644 --- a/src/qs_tddfpt_eigensolver.F +++ b/src/qs_tddfpt_eigensolver.F @@ -32,7 +32,7 @@ MODULE qs_tddfpt_eigensolver cp_fm_type USE cp_log_handling, ONLY: cp_logger_get_default_io_unit,& cp_to_string - USE dbcsr_api, ONLY: dbcsr_p_type,& + USE cp_dbcsr_api, ONLY: dbcsr_p_type,& dbcsr_set USE input_constants, ONLY: tddfpt_davidson,& tddfpt_lanczos diff --git a/src/qs_tddfpt_module.F b/src/qs_tddfpt_module.F index a74fb80471..8ad05a37e2 100644 --- a/src/qs_tddfpt_module.F +++ b/src/qs_tddfpt_module.F @@ -18,7 +18,7 @@ MODULE qs_tddfpt_module cp_logger_type USE cp_output_handling, ONLY: cp_print_key_finished_output,& cp_print_key_unit_nr - USE dbcsr_api, ONLY: dbcsr_p_type + USE cp_dbcsr_api, ONLY: dbcsr_p_type USE header, ONLY: tddfpt_header USE input_constants, ONLY: oe_gllb,& oe_lb,& diff --git a/src/qs_tddfpt_utils.F b/src/qs_tddfpt_utils.F index ba74cbd4a1..2fbcd77965 100644 --- a/src/qs_tddfpt_utils.F +++ b/src/qs_tddfpt_utils.F @@ -28,7 +28,7 @@ MODULE qs_tddfpt_utils cp_fm_to_fm,& cp_fm_type USE cp_log_handling, ONLY: cp_logger_get_default_io_unit - USE dbcsr_api, ONLY: dbcsr_p_type + USE cp_dbcsr_api, ONLY: dbcsr_p_type USE kinds, ONLY: dp USE physcon, ONLY: evolt USE qs_environment_types, ONLY: get_qs_env,& diff --git a/src/qs_tensors.F b/src/qs_tensors.F index b778993024..009230df49 100644 --- a/src/qs_tensors.F +++ b/src/qs_tensors.F @@ -26,7 +26,7 @@ MODULE qs_tensors USE cp_dbcsr_cp2k_link, ONLY: cp_dbcsr_alloc_block_from_nbl USE cp_files, ONLY: close_file,& open_file - USE dbcsr_api, ONLY: dbcsr_filter,& + USE cp_dbcsr_api, ONLY: dbcsr_filter,& dbcsr_finalize,& dbcsr_get_block_p,& dbcsr_get_matrix_type,& diff --git a/src/qs_vcd.F b/src/qs_vcd.F index 3952f44933..2a666bb974 100644 --- a/src/qs_vcd.F +++ b/src/qs_vcd.F @@ -22,7 +22,7 @@ MODULE qs_vcd cp_logger_type USE cp_output_handling, ONLY: cp_print_key_finished_output,& cp_print_key_unit_nr - USE dbcsr_api, ONLY: dbcsr_add,& + USE cp_dbcsr_api, ONLY: dbcsr_add,& dbcsr_copy,& dbcsr_desymmetrize,& dbcsr_set diff --git a/src/qs_vcd_ao.F b/src/qs_vcd_ao.F index bce8fd8191..4b439fa3dd 100644 --- a/src/qs_vcd_ao.F +++ b/src/qs_vcd_ao.F @@ -21,7 +21,7 @@ MODULE qs_vcd_ao USE cp_control_types, ONLY: dft_control_type USE cp_dbcsr_operations, ONLY: dbcsr_allocate_matrix_set,& dbcsr_deallocate_matrix_set - USE dbcsr_api, ONLY: & + USE cp_dbcsr_api, ONLY: & dbcsr_add, dbcsr_copy, dbcsr_desymmetrize, dbcsr_distribution_get, & dbcsr_distribution_type, dbcsr_finalize, dbcsr_get_block_p, dbcsr_get_info, dbcsr_init_p, & dbcsr_p_type, dbcsr_scale, dbcsr_set, dbcsr_type, dbcsr_work_create diff --git a/src/qs_vcd_utils.F b/src/qs_vcd_utils.F index c1d8562cd0..a8136c8b54 100644 --- a/src/qs_vcd_utils.F +++ b/src/qs_vcd_utils.F @@ -31,7 +31,7 @@ MODULE qs_vcd_utils cp_print_key_unit_nr USE cp_result_methods, ONLY: get_results USE cp_result_types, ONLY: cp_result_type - USE dbcsr_api, ONLY: dbcsr_copy,& + USE cp_dbcsr_api, ONLY: dbcsr_copy,& dbcsr_create,& dbcsr_init_p,& dbcsr_p_type,& diff --git a/src/qs_wannier90.F b/src/qs_wannier90.F index c93a434b71..ff4f7b400a 100644 --- a/src/qs_wannier90.F +++ b/src/qs_wannier90.F @@ -32,7 +32,7 @@ MODULE qs_wannier90 cp_fm_type USE cp_log_handling, ONLY: cp_logger_get_default_io_unit,& cp_logger_type - USE dbcsr_api, ONLY: dbcsr_create,& + USE cp_dbcsr_api, ONLY: dbcsr_create,& dbcsr_deallocate_matrix,& dbcsr_p_type,& dbcsr_set,& diff --git a/src/qs_wf_history_methods.F b/src/qs_wf_history_methods.F index bd0e081fc3..8040a0f107 100644 --- a/src/qs_wf_history_methods.F +++ b/src/qs_wf_history_methods.F @@ -47,7 +47,7 @@ MODULE qs_wf_history_methods USE cp_output_handling, ONLY: cp_print_key_finished_output,& cp_print_key_unit_nr,& low_print_level - USE dbcsr_api, ONLY: dbcsr_add,& + USE cp_dbcsr_api, ONLY: dbcsr_add,& dbcsr_copy,& dbcsr_deallocate_matrix,& dbcsr_p_type diff --git a/src/qs_wf_history_types.F b/src/qs_wf_history_types.F index 6731ab1d24..c83ccb64da 100644 --- a/src/qs_wf_history_types.F +++ b/src/qs_wf_history_types.F @@ -17,7 +17,7 @@ MODULE qs_wf_history_types USE cp_dbcsr_operations, ONLY: dbcsr_deallocate_matrix_set USE cp_fm_types, ONLY: cp_fm_release,& cp_fm_type - USE dbcsr_api, ONLY: dbcsr_deallocate_matrix,& + USE cp_dbcsr_api, ONLY: dbcsr_deallocate_matrix,& dbcsr_p_type,& dbcsr_type USE kinds, ONLY: dp diff --git a/src/response_solver.F b/src/response_solver.F index 2e3c66c541..00e434ad6b 100644 --- a/src/response_solver.F +++ b/src/response_solver.F @@ -44,7 +44,7 @@ MODULE response_solver USE cp_log_handling, ONLY: cp_get_default_logger,& cp_logger_get_default_unit_nr,& cp_logger_type - USE dbcsr_api, ONLY: & + USE cp_dbcsr_api, ONLY: & dbcsr_add, dbcsr_copy, dbcsr_create, dbcsr_distribution_type, dbcsr_multiply, & dbcsr_p_type, dbcsr_release, dbcsr_scale, dbcsr_set, dbcsr_type, dbcsr_type_no_symmetry USE ec_env_types, ONLY: energy_correction_type diff --git a/src/ri_environment_methods.F b/src/ri_environment_methods.F index e5077748a5..e005701b77 100644 --- a/src/ri_environment_methods.F +++ b/src/ri_environment_methods.F @@ -24,7 +24,7 @@ MODULE ri_environment_methods USE cp_dbcsr_cp2k_link, ONLY: cp_dbcsr_alloc_block_from_nbl USE cp_dbcsr_diag, ONLY: cp_dbcsr_syevd USE cp_dbcsr_operations, ONLY: dbcsr_allocate_matrix_set - USE dbcsr_api, ONLY: & + USE cp_dbcsr_api, ONLY: & dbcsr_add, dbcsr_create, dbcsr_dot, dbcsr_get_info, dbcsr_iterator_blocks_left, & dbcsr_iterator_next_block, dbcsr_iterator_start, dbcsr_iterator_stop, dbcsr_iterator_type, & dbcsr_multiply, dbcsr_p_type, dbcsr_release, dbcsr_scale_by_vector, dbcsr_set, dbcsr_type, & diff --git a/src/rpa_axk.F b/src/rpa_axk.F index 3e5c6c59e5..6bfbaa1583 100644 --- a/src/rpa_axk.F +++ b/src/rpa_axk.F @@ -32,7 +32,7 @@ MODULE rpa_axk cp_fm_to_fm,& cp_fm_to_fm_submat_general,& cp_fm_type - USE dbcsr_api, ONLY: & + USE cp_dbcsr_api, ONLY: & dbcsr_copy, dbcsr_create, dbcsr_init_p, dbcsr_multiply, dbcsr_p_type, dbcsr_release, & dbcsr_set, dbcsr_trace, dbcsr_type, dbcsr_type_no_symmetry USE hfx_energy_potential, ONLY: integrate_four_center diff --git a/src/rpa_communication.F b/src/rpa_communication.F index 5d38fef50e..dfdbfdcbd5 100644 --- a/src/rpa_communication.F +++ b/src/rpa_communication.F @@ -28,7 +28,7 @@ MODULE rpa_communication cp_fm_release,& cp_fm_set_all,& cp_fm_type - USE dbcsr_api, ONLY: dbcsr_p_type,& + USE cp_dbcsr_api, ONLY: dbcsr_p_type,& dbcsr_type,& dbcsr_type_no_symmetry USE group_dist_types, ONLY: create_group_dist,& diff --git a/src/rpa_gw.F b/src/rpa_gw.F index c966e61c14..58e0c2744f 100644 --- a/src/rpa_gw.F +++ b/src/rpa_gw.F @@ -56,7 +56,7 @@ MODULE rpa_gw USE cp_output_handling, ONLY: cp_print_key_finished_output,& cp_print_key_unit_nr USE cp_realspace_grid_cube, ONLY: cp_pw_to_cube - USE dbcsr_api, ONLY: & + USE cp_dbcsr_api, ONLY: & dbcsr_add_on_diag, dbcsr_copy, dbcsr_create, dbcsr_desymmetrize, dbcsr_filter, & dbcsr_get_info, dbcsr_init_p, dbcsr_iterator_blocks_left, dbcsr_iterator_next_block, & dbcsr_iterator_start, dbcsr_iterator_stop, dbcsr_iterator_type, dbcsr_multiply, & diff --git a/src/rpa_gw_ic.F b/src/rpa_gw_ic.F index bd1b7cff44..376e35c064 100644 --- a/src/rpa_gw_ic.F +++ b/src/rpa_gw_ic.F @@ -11,7 +11,7 @@ !> 06.2019 Moved from rpa_ri_gpw [Frederick Stein] ! ************************************************************************************************** MODULE rpa_gw_ic - USE dbcsr_api, ONLY: dbcsr_type + USE cp_dbcsr_api, ONLY: dbcsr_type USE dbt_api, ONLY: & dbt_contract, dbt_copy, dbt_copy_matrix_to_tensor, dbt_create, dbt_destroy, dbt_get_block, & dbt_get_info, dbt_iterator_blocks_left, dbt_iterator_next_block, dbt_iterator_start, & diff --git a/src/rpa_gw_im_time_util.F b/src/rpa_gw_im_time_util.F index 08622b31fb..4ae81c7596 100644 --- a/src/rpa_gw_im_time_util.F +++ b/src/rpa_gw_im_time_util.F @@ -23,7 +23,7 @@ MODULE rpa_gw_im_time_util cp_fm_set_element,& cp_fm_to_fm,& cp_fm_type - USE dbcsr_api, ONLY: & + USE cp_dbcsr_api, ONLY: & dbcsr_add_on_diag, dbcsr_create, dbcsr_distribution_get, dbcsr_distribution_new, & dbcsr_distribution_release, dbcsr_distribution_type, dbcsr_filter, dbcsr_get_diag, & dbcsr_get_info, dbcsr_get_stored_coordinates, dbcsr_init_p, dbcsr_iterator_blocks_left, & diff --git a/src/rpa_gw_kpoints_util.F b/src/rpa_gw_kpoints_util.F index 5854a71b8f..91a2d89c3c 100644 --- a/src/rpa_gw_kpoints_util.F +++ b/src/rpa_gw_kpoints_util.F @@ -42,7 +42,7 @@ MODULE rpa_gw_kpoints_util cp_fm_release,& cp_fm_set_all,& cp_fm_type - USE dbcsr_api, ONLY: & + USE cp_dbcsr_api, ONLY: & dbcsr_copy, dbcsr_create, dbcsr_deallocate_matrix, dbcsr_desymmetrize, dbcsr_filter, & dbcsr_get_block_p, dbcsr_iterator_blocks_left, dbcsr_iterator_next_block, & dbcsr_iterator_start, dbcsr_iterator_stop, dbcsr_iterator_type, dbcsr_p_type, & diff --git a/src/rpa_gw_sigma_x.F b/src/rpa_gw_sigma_x.F index 3d133b3552..a15497f513 100644 --- a/src/rpa_gw_sigma_x.F +++ b/src/rpa_gw_sigma_x.F @@ -33,7 +33,7 @@ MODULE rpa_gw_sigma_x cp_fm_get_info,& cp_fm_release,& cp_fm_type - USE dbcsr_api, ONLY: & + USE cp_dbcsr_api, ONLY: & dbcsr_add, dbcsr_copy, dbcsr_create, dbcsr_desymmetrize, dbcsr_get_diag, dbcsr_multiply, & dbcsr_p_type, dbcsr_release, dbcsr_release_p, dbcsr_set, dbcsr_type, & dbcsr_type_antisymmetric, dbcsr_type_symmetric diff --git a/src/rpa_im_time.F b/src/rpa_im_time.F index 55caf732ff..ea9aff728e 100644 --- a/src/rpa_im_time.F +++ b/src/rpa_im_time.F @@ -25,7 +25,7 @@ MODULE rpa_im_time cp_fm_set_all,& cp_fm_to_fm,& cp_fm_type - USE dbcsr_api, ONLY: & + USE cp_dbcsr_api, ONLY: & dbcsr_add, dbcsr_clear, dbcsr_copy, dbcsr_create, dbcsr_distribution_get, & dbcsr_distribution_type, dbcsr_filter, dbcsr_get_info, dbcsr_init_p, dbcsr_p_type, & dbcsr_release_p, dbcsr_reserve_all_blocks, dbcsr_scale, dbcsr_set, dbcsr_type, & diff --git a/src/rpa_im_time_force_methods.F b/src/rpa_im_time_force_methods.F index 458bd42c2e..316e92cd9d 100644 --- a/src/rpa_im_time_force_methods.F +++ b/src/rpa_im_time_force_methods.F @@ -45,7 +45,7 @@ MODULE rpa_im_time_force_methods cp_fm_set_all,& cp_fm_to_fm,& cp_fm_type - USE dbcsr_api, ONLY: & + USE cp_dbcsr_api, ONLY: & dbcsr_add, dbcsr_add_on_diag, dbcsr_clear, dbcsr_complete_redistribute, dbcsr_copy, & dbcsr_create, dbcsr_distribution_new, dbcsr_distribution_release, dbcsr_distribution_type, & dbcsr_frobenius_norm, dbcsr_get_block_p, dbcsr_iterator_blocks_left, & diff --git a/src/rpa_im_time_force_types.F b/src/rpa_im_time_force_types.F index c46e60714a..3531f22eeb 100644 --- a/src/rpa_im_time_force_types.F +++ b/src/rpa_im_time_force_types.F @@ -11,7 +11,7 @@ ! ************************************************************************************************** MODULE rpa_im_time_force_types USE cp_dbcsr_operations, ONLY: dbcsr_deallocate_matrix_set - USE dbcsr_api, ONLY: dbcsr_p_type,& + USE cp_dbcsr_api, ONLY: dbcsr_p_type,& dbcsr_release,& dbcsr_type USE dbt_api, ONLY: dbt_destroy,& diff --git a/src/rpa_main.F b/src/rpa_main.F index eeea8b6582..60afc2eee6 100644 --- a/src/rpa_main.F +++ b/src/rpa_main.F @@ -32,7 +32,7 @@ MODULE rpa_main cp_fm_set_all,& cp_fm_to_fm,& cp_fm_type - USE dbcsr_api, ONLY: dbcsr_add,& + USE cp_dbcsr_api, ONLY: dbcsr_add,& dbcsr_clear,& dbcsr_get_info,& dbcsr_p_type,& diff --git a/src/rpa_rse.F b/src/rpa_rse.F index 4333aae036..febe6c75db 100644 --- a/src/rpa_rse.F +++ b/src/rpa_rse.F @@ -31,7 +31,7 @@ MODULE rpa_rse cp_fm_set_all,& cp_fm_to_fm_submat,& cp_fm_type - USE dbcsr_api, ONLY: dbcsr_copy,& + USE cp_dbcsr_api, ONLY: dbcsr_copy,& dbcsr_create,& dbcsr_init_p,& dbcsr_p_type,& diff --git a/src/rpa_util.F b/src/rpa_util.F index 551bc273d0..89300a3fbe 100644 --- a/src/rpa_util.F +++ b/src/rpa_util.F @@ -34,7 +34,7 @@ MODULE rpa_util USE cp_fm_types, ONLY: & cp_fm_copy_general, cp_fm_create, cp_fm_get_info, cp_fm_release, cp_fm_set_all, & cp_fm_set_element, cp_fm_to_fm, cp_fm_to_fm_submat_general, cp_fm_type - USE dbcsr_api, ONLY: & + USE cp_dbcsr_api, ONLY: & dbcsr_create, dbcsr_deallocate_matrix, dbcsr_filter, dbcsr_get_info, dbcsr_multiply, & dbcsr_p_type, dbcsr_release, dbcsr_set, dbcsr_type USE dbt_api, ONLY: dbt_destroy,& diff --git a/src/rt_propagation_forces.F b/src/rt_propagation_forces.F index 296df29351..c66b9beee1 100644 --- a/src/rt_propagation_forces.F +++ b/src/rt_propagation_forces.F @@ -24,7 +24,7 @@ MODULE rt_propagation_forces USE cp_fm_types, ONLY: cp_fm_create,& cp_fm_release,& cp_fm_type - USE dbcsr_api, ONLY: & + USE cp_dbcsr_api, ONLY: & dbcsr_copy, dbcsr_create, dbcsr_deallocate_matrix, dbcsr_get_block_p, & dbcsr_iterator_blocks_left, dbcsr_iterator_next_block, dbcsr_iterator_start, & dbcsr_iterator_stop, dbcsr_iterator_type, dbcsr_multiply, dbcsr_p_type, dbcsr_type, & diff --git a/src/rt_propagation_types.F b/src/rt_propagation_types.F index 03c18920ff..643f2f03c6 100644 --- a/src/rt_propagation_types.F +++ b/src/rt_propagation_types.F @@ -36,7 +36,7 @@ MODULE rt_propagation_types cp_fm_release,& cp_fm_type USE cp_log_handling, ONLY: cp_to_string - USE dbcsr_api, ONLY: dbcsr_create,& + USE cp_dbcsr_api, ONLY: dbcsr_create,& dbcsr_deallocate_matrix,& dbcsr_init_p,& dbcsr_p_type,& diff --git a/src/rt_propagation_velocity_gauge.F b/src/rt_propagation_velocity_gauge.F index db1e58a93e..619b2f761f 100644 --- a/src/rt_propagation_velocity_gauge.F +++ b/src/rt_propagation_velocity_gauge.F @@ -24,7 +24,7 @@ MODULE rt_propagation_velocity_gauge USE cp_dbcsr_cp2k_link, ONLY: cp_dbcsr_alloc_block_from_nbl USE cp_dbcsr_operations, ONLY: dbcsr_allocate_matrix_set,& dbcsr_deallocate_matrix_set - USE dbcsr_api, ONLY: dbcsr_add,& + USE cp_dbcsr_api, ONLY: dbcsr_add,& dbcsr_create,& dbcsr_get_block_p,& dbcsr_init_p,& diff --git a/src/rtp_admm_methods.F b/src/rtp_admm_methods.F index 369723044b..50b2c988c5 100644 --- a/src/rtp_admm_methods.F +++ b/src/rtp_admm_methods.F @@ -27,7 +27,7 @@ MODULE rtp_admm_methods USE cp_fm_types, ONLY: cp_fm_get_info,& cp_fm_to_fm,& cp_fm_type - USE dbcsr_api, ONLY: & + USE cp_dbcsr_api, ONLY: & dbcsr_add, dbcsr_copy, dbcsr_create, dbcsr_deallocate_matrix, dbcsr_desymmetrize, & dbcsr_get_info, dbcsr_p_type, dbcsr_release, dbcsr_set, dbcsr_type, dbcsr_type_no_symmetry USE hfx_admm_utils, ONLY: create_admm_xc_section diff --git a/src/s_square_methods.F b/src/s_square_methods.F index a03c6ea703..9341998198 100644 --- a/src/s_square_methods.F +++ b/src/s_square_methods.F @@ -24,7 +24,7 @@ MODULE s_square_methods cp_fm_get_info,& cp_fm_release,& cp_fm_type - USE dbcsr_api, ONLY: dbcsr_p_type + USE cp_dbcsr_api, ONLY: dbcsr_p_type USE input_constants, ONLY: do_s2_constraint,& do_s2_restraint USE kinds, ONLY: dp diff --git a/src/se_core_matrix.F b/src/se_core_matrix.F index 68c157c3da..dd720a669c 100644 --- a/src/se_core_matrix.F +++ b/src/se_core_matrix.F @@ -23,7 +23,7 @@ MODULE se_core_matrix cp_print_key_finished_output,& cp_print_key_should_output,& cp_print_key_unit_nr - USE dbcsr_api, ONLY: & + USE cp_dbcsr_api, ONLY: & dbcsr_add, dbcsr_copy, dbcsr_deallocate_matrix, dbcsr_distribute, dbcsr_get_block_diag, & dbcsr_get_block_p, dbcsr_p_type, dbcsr_replicate_all, dbcsr_set, dbcsr_sum_replicated, & dbcsr_type diff --git a/src/se_fock_matrix.F b/src/se_fock_matrix.F index 71201833cd..970eaf0354 100644 --- a/src/se_fock_matrix.F +++ b/src/se_fock_matrix.F @@ -24,7 +24,7 @@ MODULE se_fock_matrix cp_logger_type USE cp_output_handling, ONLY: cp_print_key_finished_output,& cp_print_key_unit_nr - USE dbcsr_api, ONLY: dbcsr_add,& + USE cp_dbcsr_api, ONLY: dbcsr_add,& dbcsr_copy,& dbcsr_dot,& dbcsr_get_info,& diff --git a/src/se_fock_matrix_coulomb.F b/src/se_fock_matrix_coulomb.F index 99df7a4b92..2fa48666cd 100644 --- a/src/se_fock_matrix_coulomb.F +++ b/src/se_fock_matrix_coulomb.F @@ -29,7 +29,7 @@ MODULE se_fock_matrix_coulomb cp_logger_type USE cp_output_handling, ONLY: cp_print_key_finished_output,& cp_print_key_unit_nr - USE dbcsr_api, ONLY: dbcsr_add,& + USE cp_dbcsr_api, ONLY: dbcsr_add,& dbcsr_distribute,& dbcsr_get_block_diag,& dbcsr_get_block_p,& diff --git a/src/se_fock_matrix_dbg.F b/src/se_fock_matrix_dbg.F index 7e838402ce..fcc024dd65 100644 --- a/src/se_fock_matrix_dbg.F +++ b/src/se_fock_matrix_dbg.F @@ -6,7 +6,7 @@ !--------------------------------------------------------------------------------------------------! MODULE se_fock_matrix_dbg - USE dbcsr_api, ONLY: dbcsr_dot,& + USE cp_dbcsr_api, ONLY: dbcsr_dot,& dbcsr_p_type,& dbcsr_set USE kinds, ONLY: dp diff --git a/src/se_fock_matrix_exchange.F b/src/se_fock_matrix_exchange.F index 6d163118a4..4f85845d1f 100644 --- a/src/se_fock_matrix_exchange.F +++ b/src/se_fock_matrix_exchange.F @@ -19,7 +19,7 @@ MODULE se_fock_matrix_exchange USE cell_types, ONLY: cell_type USE cp_control_types, ONLY: dft_control_type,& semi_empirical_control_type - USE dbcsr_api, ONLY: dbcsr_get_block_p,& + USE cp_dbcsr_api, ONLY: dbcsr_get_block_p,& dbcsr_p_type USE input_constants, ONLY: do_se_IS_kdso,& do_se_IS_kdso_d diff --git a/src/soc_pseudopotential_methods.F b/src/soc_pseudopotential_methods.F index d89507a636..4320d47b2e 100644 --- a/src/soc_pseudopotential_methods.F +++ b/src/soc_pseudopotential_methods.F @@ -24,7 +24,7 @@ MODULE soc_pseudopotential_methods cp_fm_get_info,& cp_fm_release,& cp_fm_type - USE dbcsr_api, ONLY: dbcsr_add,& + USE cp_dbcsr_api, ONLY: dbcsr_add,& dbcsr_create,& dbcsr_desymmetrize,& dbcsr_p_type,& diff --git a/src/soc_pseudopotential_utils.F b/src/soc_pseudopotential_utils.F index f1b64bd106..d41bf7cf22 100644 --- a/src/soc_pseudopotential_utils.F +++ b/src/soc_pseudopotential_utils.F @@ -27,7 +27,7 @@ MODULE soc_pseudopotential_utils cp_fm_set_all,& cp_fm_to_fm_submat,& cp_fm_type - USE dbcsr_api, ONLY: dbcsr_type + USE cp_dbcsr_api, ONLY: dbcsr_type USE kinds, ONLY: dp USE mathconstants, ONLY: gaussi,& z_one,& diff --git a/src/start/PACKAGE b/src/start/PACKAGE index e13430db5d..cd22196069 100644 --- a/src/start/PACKAGE +++ b/src/start/PACKAGE @@ -6,6 +6,7 @@ "../input", "../grid", "../dbm", + "../dbx", "../pw", "../fm", "../tmc", diff --git a/src/start/cp2k_runs.F b/src/start/cp2k_runs.F index 4f7c4ce702..3de6e934a8 100644 --- a/src/start/cp2k_runs.F +++ b/src/start/cp2k_runs.F @@ -40,7 +40,7 @@ MODULE cp2k_runs cp_unit_set_release,& cp_unit_set_type,& print_all_units - USE dbcsr_api, ONLY: dbcsr_finalize_lib,& + USE cp_dbcsr_api, ONLY: dbcsr_finalize_lib,& dbcsr_init_lib,& dbcsr_print_config,& dbcsr_print_statistics diff --git a/src/start/input_cp2k.F b/src/start/input_cp2k.F index 8568bc85e5..ff69619196 100644 --- a/src/start/input_cp2k.F +++ b/src/start/input_cp2k.F @@ -18,7 +18,7 @@ MODULE input_cp2k low_print_level,& medium_print_level,& silent_print_level - USE dbcsr_api, ONLY: dbcsr_test_binary_io,& + USE cp_dbcsr_api, ONLY: dbcsr_test_binary_io,& dbcsr_test_mm,& dbcsr_type_complex_8,& dbcsr_type_real_8 diff --git a/src/stm_images.F b/src/stm_images.F index 65ae1996dc..55db6563d9 100644 --- a/src/stm_images.F +++ b/src/stm_images.F @@ -29,7 +29,7 @@ MODULE stm_images USE cp_output_handling, ONLY: cp_print_key_finished_output,& cp_print_key_unit_nr USE cp_realspace_grid_cube, ONLY: cp_pw_to_cube - USE dbcsr_api, ONLY: dbcsr_copy,& + USE cp_dbcsr_api, ONLY: dbcsr_copy,& dbcsr_deallocate_matrix,& dbcsr_p_type,& dbcsr_set,& diff --git a/src/submatrix_dissection.F b/src/submatrix_dissection.F index b6c8b16014..26e531588c 100644 --- a/src/submatrix_dissection.F +++ b/src/submatrix_dissection.F @@ -41,7 +41,7 @@ MODULE submatrix_dissection USE bibliography, ONLY: Lass2018,& cite_reference - USE dbcsr_api, ONLY: & + USE cp_dbcsr_api, ONLY: & dbcsr_distribution_get, dbcsr_distribution_type, dbcsr_finalize, dbcsr_get_block_p, & dbcsr_get_info, dbcsr_get_stored_coordinates, dbcsr_iterator_blocks_left, & dbcsr_iterator_next_block, dbcsr_iterator_start, dbcsr_iterator_stop, dbcsr_iterator_type, & diff --git a/src/task_list_methods.F b/src/task_list_methods.F index 83e1f5d3c4..5bd8310f02 100644 --- a/src/task_list_methods.F +++ b/src/task_list_methods.F @@ -25,7 +25,7 @@ MODULE task_list_methods cube_info_type, & return_cube, & return_cube_nonortho - USE dbcsr_api, ONLY: dbcsr_convert_sizes_to_offsets, & + USE cp_dbcsr_api, ONLY: dbcsr_convert_sizes_to_offsets, & dbcsr_finalize, & dbcsr_get_block_p, & dbcsr_get_info, & diff --git a/src/transport.F b/src/transport.F index 8778311d85..1ad66bd402 100644 --- a/src/transport.F +++ b/src/transport.F @@ -39,7 +39,7 @@ MODULE transport cp_print_key_should_output,& cp_print_key_unit_nr USE cp_realspace_grid_cube, ONLY: cp_pw_to_cube - USE dbcsr_api, ONLY: & + USE cp_dbcsr_api, ONLY: & dbcsr_convert_csr_to_dbcsr, dbcsr_convert_dbcsr_to_csr, dbcsr_copy, & dbcsr_copy_into_existing, dbcsr_create, dbcsr_csr_create, dbcsr_csr_create_from_dbcsr, & dbcsr_csr_dbcsr_blkrow_dist, dbcsr_csr_print_sparsity, dbcsr_csr_type, & diff --git a/src/transport_env_types.F b/src/transport_env_types.F index f526629a19..d47990cf41 100644 --- a/src/transport_env_types.F +++ b/src/transport_env_types.F @@ -19,7 +19,7 @@ MODULE transport_env_types USE ISO_C_BINDING, ONLY: & C_ASSOCIATED, C_BOOL, C_DOUBLE, C_FUNPTR, C_F_POINTER, C_INT, C_NULL_FUNPTR, C_NULL_PTR, & C_PTR - USE dbcsr_api, ONLY: dbcsr_csr_destroy,& + USE cp_dbcsr_api, ONLY: dbcsr_csr_destroy,& dbcsr_csr_type,& dbcsr_deallocate_matrix,& dbcsr_release,& diff --git a/src/wannier_states.F b/src/wannier_states.F index 0013a32ccc..90c77e9019 100644 --- a/src/wannier_states.F +++ b/src/wannier_states.F @@ -26,7 +26,7 @@ MODULE wannier_states USE cp_output_handling, ONLY: cp_print_key_finished_output,& cp_print_key_unit_nr USE cp_units, ONLY: cp_unit_from_cp2k - USE dbcsr_api, ONLY: dbcsr_type + USE cp_dbcsr_api, ONLY: dbcsr_type USE input_section_types, ONLY: section_vals_get_subs_vals,& section_vals_type,& section_vals_val_get diff --git a/src/xas_env_types.F b/src/xas_env_types.F index d071d205ed..c14242c677 100644 --- a/src/xas_env_types.F +++ b/src/xas_env_types.F @@ -22,7 +22,7 @@ MODULE xas_env_types fm_pools_give_back_fm_vect USE cp_fm_types, ONLY: cp_fm_release,& cp_fm_type - USE dbcsr_api, ONLY: dbcsr_p_type + USE cp_dbcsr_api, ONLY: dbcsr_p_type USE kinds, ONLY: dp USE qs_loc_types, ONLY: qs_loc_env_release,& qs_loc_env_type diff --git a/src/xas_methods.F b/src/xas_methods.F index 49ae60e997..376043fbf0 100644 --- a/src/xas_methods.F +++ b/src/xas_methods.F @@ -52,7 +52,7 @@ MODULE xas_methods cp_print_key_finished_output,& cp_print_key_should_output,& cp_print_key_unit_nr - USE dbcsr_api, ONLY: dbcsr_convert_offsets_to_sizes,& + USE cp_dbcsr_api, ONLY: dbcsr_convert_offsets_to_sizes,& dbcsr_copy,& dbcsr_create,& dbcsr_distribution_type,& diff --git a/src/xas_restart.F b/src/xas_restart.F index 8198503d87..0a7d570f88 100644 --- a/src/xas_restart.F +++ b/src/xas_restart.F @@ -39,7 +39,7 @@ MODULE xas_restart cp_print_key_generate_filename,& cp_print_key_should_output,& cp_print_key_unit_nr - USE dbcsr_api, ONLY: dbcsr_p_type + USE cp_dbcsr_api, ONLY: dbcsr_p_type USE input_section_types, ONLY: section_vals_type USE kinds, ONLY: default_path_length,& default_string_length,& diff --git a/src/xas_tdp_atom.F b/src/xas_tdp_atom.F index 3548321905..91648890cb 100644 --- a/src/xas_tdp_atom.F +++ b/src/xas_tdp_atom.F @@ -31,7 +31,7 @@ MODULE xas_tdp_atom cp_dbcsr_cholesky_invert USE cp_dbcsr_operations, ONLY: dbcsr_deallocate_matrix_set USE cp_log_handling, ONLY: cp_logger_get_default_io_unit - USE dbcsr_api, ONLY: & + USE cp_dbcsr_api, ONLY: & dbcsr_copy, dbcsr_create, dbcsr_distribution_get, dbcsr_distribution_new, & dbcsr_distribution_release, dbcsr_distribution_type, dbcsr_filter, dbcsr_finalize, & dbcsr_get_block_p, dbcsr_get_stored_coordinates, dbcsr_iterator_blocks_left, & diff --git a/src/xas_tdp_correction.F b/src/xas_tdp_correction.F index 1243aa8d04..3fe0abd532 100644 --- a/src/xas_tdp_correction.F +++ b/src/xas_tdp_correction.F @@ -41,7 +41,7 @@ MODULE xas_tdp_correction cp_fm_to_fm_submat,& cp_fm_type USE cp_log_handling, ONLY: cp_logger_get_default_io_unit - USE dbcsr_api, ONLY: & + USE cp_dbcsr_api, ONLY: & dbcsr_copy, dbcsr_create, dbcsr_distribution_get, dbcsr_distribution_new, & dbcsr_distribution_release, dbcsr_distribution_type, dbcsr_get_info, dbcsr_p_type, & dbcsr_release, dbcsr_type diff --git a/src/xas_tdp_integrals.F b/src/xas_tdp_integrals.F index b5085c6dc4..bb4ec5745b 100644 --- a/src/xas_tdp_integrals.F +++ b/src/xas_tdp_integrals.F @@ -30,7 +30,7 @@ MODULE xas_tdp_integrals cp_eri_mme_set_params USE cp_files, ONLY: close_file,& open_file - USE dbcsr_api, ONLY: dbcsr_distribution_get,& + USE cp_dbcsr_api, ONLY: dbcsr_distribution_get,& dbcsr_distribution_release,& dbcsr_distribution_type USE dbt_api, ONLY: & diff --git a/src/xas_tdp_kernel.F b/src/xas_tdp_kernel.F index 4b07749d3b..70a182ddb7 100644 --- a/src/xas_tdp_kernel.F +++ b/src/xas_tdp_kernel.F @@ -14,7 +14,7 @@ MODULE xas_tdp_kernel USE basis_set_types, ONLY: gto_basis_set_p_type USE cp_dbcsr_operations, ONLY: cp_dbcsr_dist2d_to_dist,& dbcsr_deallocate_matrix_set - USE dbcsr_api, ONLY: & + USE cp_dbcsr_api, ONLY: & dbcsr_add, dbcsr_complete_redistribute, dbcsr_copy, dbcsr_create, dbcsr_desymmetrize, & dbcsr_distribution_get, dbcsr_distribution_new, dbcsr_distribution_release, & dbcsr_distribution_type, dbcsr_filter, dbcsr_finalize, dbcsr_get_block_p, dbcsr_get_info, & diff --git a/src/xas_tdp_methods.F b/src/xas_tdp_methods.F index e2af11b0ed..14d345ab0a 100644 --- a/src/xas_tdp_methods.F +++ b/src/xas_tdp_methods.F @@ -52,7 +52,7 @@ MODULE xas_tdp_methods cp_print_key_should_output,& cp_print_key_unit_nr,& debug_print_level - USE dbcsr_api, ONLY: & + USE cp_dbcsr_api, ONLY: & dbcsr_add_on_diag, dbcsr_complete_redistribute, dbcsr_copy, dbcsr_create, dbcsr_filter, & dbcsr_finalize, dbcsr_get_info, dbcsr_get_occupation, dbcsr_multiply, dbcsr_p_type, & dbcsr_release, dbcsr_set, dbcsr_type, dbcsr_type_antisymmetric, dbcsr_type_no_symmetry, & diff --git a/src/xas_tdp_types.F b/src/xas_tdp_types.F index e67395fed3..c8f2872951 100644 --- a/src/xas_tdp_types.F +++ b/src/xas_tdp_types.F @@ -19,7 +19,7 @@ MODULE xas_tdp_types USE cp_files, ONLY: file_exists USE cp_fm_types, ONLY: cp_fm_release,& cp_fm_type - USE dbcsr_api, ONLY: dbcsr_distribution_release,& + USE cp_dbcsr_api, ONLY: dbcsr_distribution_release,& dbcsr_distribution_type,& dbcsr_p_type,& dbcsr_release,& diff --git a/src/xas_tdp_utils.F b/src/xas_tdp_utils.F index 313a665961..933dd25a09 100644 --- a/src/xas_tdp_utils.F +++ b/src/xas_tdp_utils.F @@ -45,7 +45,7 @@ MODULE xas_tdp_utils cp_fm_to_fm_submat,& cp_fm_type USE cp_log_handling, ONLY: cp_logger_get_default_io_unit - USE dbcsr_api, ONLY: & + USE cp_dbcsr_api, ONLY: & dbcsr_add, dbcsr_copy, dbcsr_create, dbcsr_distribution_get, dbcsr_distribution_new, & dbcsr_distribution_release, dbcsr_distribution_type, dbcsr_finalize, dbcsr_get_block_p, & dbcsr_get_info, dbcsr_iterator_blocks_left, dbcsr_iterator_next_block, & diff --git a/src/xas_tp_scf.F b/src/xas_tp_scf.F index f600dc1d9a..690247ac66 100644 --- a/src/xas_tp_scf.F +++ b/src/xas_tp_scf.F @@ -37,7 +37,7 @@ MODULE xas_tp_scf cp_print_key_should_output,& cp_print_key_unit_nr,& cp_rm_iter_level - USE dbcsr_api, ONLY: dbcsr_copy,& + USE cp_dbcsr_api, ONLY: dbcsr_copy,& dbcsr_p_type USE input_constants, ONLY: ot_precond_full_kinetic,& ot_precond_solver_default,& diff --git a/src/xc_adiabatic_utils.F b/src/xc_adiabatic_utils.F index 5347ff17ee..4a19175176 100644 --- a/src/xc_adiabatic_utils.F +++ b/src/xc_adiabatic_utils.F @@ -16,7 +16,7 @@ MODULE xc_adiabatic_utils USE cp_control_types, ONLY: dft_control_type - USE dbcsr_api, ONLY: dbcsr_p_type + USE cp_dbcsr_api, ONLY: dbcsr_p_type USE hfx_communication, ONLY: scale_and_add_fock_to_ks_matrix USE hfx_derivatives, ONLY: derivatives_four_center USE hfx_types, ONLY: hfx_type diff --git a/src/xc_pot_saop.F b/src/xc_pot_saop.F index 8dd804ab33..2ab375200b 100644 --- a/src/xc_pot_saop.F +++ b/src/xc_pot_saop.F @@ -25,7 +25,7 @@ MODULE xc_pot_saop cp_fm_set_all,& cp_fm_set_submatrix,& cp_fm_type - USE dbcsr_api, ONLY: dbcsr_copy,& + USE cp_dbcsr_api, ONLY: dbcsr_copy,& dbcsr_deallocate_matrix,& dbcsr_p_type,& dbcsr_set diff --git a/src/xtb_coulomb.F b/src/xtb_coulomb.F index a4f3b5e09f..5687f95a7e 100644 --- a/src/xtb_coulomb.F +++ b/src/xtb_coulomb.F @@ -24,7 +24,7 @@ MODULE xtb_coulomb pbc USE cp_control_types, ONLY: dft_control_type,& xtb_control_type - USE dbcsr_api, ONLY: dbcsr_add,& + USE cp_dbcsr_api, ONLY: dbcsr_add,& dbcsr_get_block_p,& dbcsr_iterator_blocks_left,& dbcsr_iterator_next_block,& diff --git a/src/xtb_ehess.F b/src/xtb_ehess.F index f80a7ebbcd..c5de927f97 100644 --- a/src/xtb_ehess.F +++ b/src/xtb_ehess.F @@ -17,7 +17,7 @@ MODULE xtb_ehess pbc USE cp_control_types, ONLY: dft_control_type,& xtb_control_type - USE dbcsr_api, ONLY: dbcsr_get_block_p,& + USE cp_dbcsr_api, ONLY: dbcsr_get_block_p,& dbcsr_iterator_blocks_left,& dbcsr_iterator_next_block,& dbcsr_iterator_start,& diff --git a/src/xtb_ehess_force.F b/src/xtb_ehess_force.F index 73445e7582..387cb98640 100644 --- a/src/xtb_ehess_force.F +++ b/src/xtb_ehess_force.F @@ -20,7 +20,7 @@ MODULE xtb_ehess_force USE cp_log_handling, ONLY: cp_get_default_logger,& cp_logger_get_default_unit_nr,& cp_logger_type - USE dbcsr_api, ONLY: & + USE cp_dbcsr_api, ONLY: & dbcsr_add, dbcsr_get_block_p, dbcsr_iterator_blocks_left, dbcsr_iterator_next_block, & dbcsr_iterator_start, dbcsr_iterator_stop, dbcsr_iterator_type, dbcsr_p_type, dbcsr_type USE distribution_1d_types, ONLY: distribution_1d_type diff --git a/src/xtb_matrices.F b/src/xtb_matrices.F index 268cdf89ff..7df7e8fff7 100644 --- a/src/xtb_matrices.F +++ b/src/xtb_matrices.F @@ -39,7 +39,7 @@ MODULE xtb_matrices cp_print_key_finished_output,& cp_print_key_should_output,& cp_print_key_unit_nr - USE dbcsr_api, ONLY: & + USE cp_dbcsr_api, ONLY: & dbcsr_add, dbcsr_copy, dbcsr_create, dbcsr_dot, dbcsr_finalize, dbcsr_get_block_p, & dbcsr_multiply, dbcsr_p_type, dbcsr_type USE efield_tb_methods, ONLY: efield_tb_matrix