From 41a40305d136800f944133e53e6b8ab400f7c868 Mon Sep 17 00:00:00 2001 From: Frederick Stein <43850145+fstein93@users.noreply.github.com> Date: Thu, 15 Feb 2024 11:28:47 +0100 Subject: [PATCH] Fix conventions (#3272) Fix incorrect conversion of complex to real type Fix erroneous change of type name --- src/ewald_methods_tb.F | 6 +++--- src/ewald_pw_methods.F | 6 +++--- src/ewald_pw_types.F | 28 ++++++++++++++-------------- src/ewalds.F | 4 ++-- src/ewalds_multipole.F | 12 ++++++------ src/fist_environment.F | 4 ++-- src/fist_environment_types.F | 10 +++++----- src/fist_force.F | 4 ++-- src/fist_pol_scf.F | 10 +++++----- src/pme.F | 4 ++-- src/pw/pw_methods.F | 4 ++-- src/qmmm_per_elpot.F | 4 ++-- src/qmmm_tb_coulomb.F | 4 ++-- src/qmmm_tb_methods.F | 8 ++++---- src/qmmm_types_low.F | 6 +++--- src/qs_dftb_coulomb.F | 4 ++-- src/qs_environment.F | 4 ++-- src/qs_environment_methods.F | 4 ++-- src/qs_environment_types.F | 10 +++++----- src/qs_tddfpt2_fhxc_forces.F | 4 ++-- src/qs_tddfpt2_stda_utils.F | 6 +++--- src/qs_tddfpt2_types.F | 6 +++--- src/se_core_core.F | 4 ++-- src/se_fock_matrix_coulomb.F | 8 ++++---- src/spme.F | 8 ++++---- src/xtb_coulomb.F | 4 ++-- src/xtb_ehess.F | 4 ++-- src/xtb_ehess_force.F | 4 ++-- 28 files changed, 92 insertions(+), 92 deletions(-) diff --git a/src/ewald_methods_tb.F b/src/ewald_methods_tb.F index 5f1dbba66e..52078b8d65 100644 --- a/src/ewald_methods_tb.F +++ b/src/ewald_methods_tb.F @@ -18,7 +18,7 @@ MODULE ewald_methods_tb USE ewald_environment_types, ONLY: ewald_env_get,& ewald_environment_type USE ewald_pw_types, ONLY: ewald_pw_get,& - ewald_pw_r3d_rs_type + ewald_pw_type USE kinds, ONLY: dp USE mathconstants, ONLY: fourpi,& oorootpi @@ -89,7 +89,7 @@ SUBROUTINE tb_spme_evaluate(ewald_env, ewald_pw, particle_set, box, & gmcharge, mcharge, calculate_forces, virial, use_virial, atprop) TYPE(ewald_environment_type), POINTER :: ewald_env - TYPE(ewald_pw_r3d_rs_type), POINTER :: ewald_pw + TYPE(ewald_pw_type), POINTER :: ewald_pw TYPE(particle_type), DIMENSION(:), INTENT(IN) :: particle_set TYPE(cell_type), POINTER :: box REAL(KIND=dp), DIMENSION(:, :), INTENT(inout) :: gmcharge @@ -436,7 +436,7 @@ END SUBROUTINE tb_ewald_overlap SUBROUTINE tb_spme_zforce(ewald_env, ewald_pw, particle_set, box, gmcharge, mcharge) TYPE(ewald_environment_type), POINTER :: ewald_env - TYPE(ewald_pw_r3d_rs_type), POINTER :: ewald_pw + TYPE(ewald_pw_type), POINTER :: ewald_pw TYPE(particle_type), DIMENSION(:), INTENT(IN) :: particle_set TYPE(cell_type), POINTER :: box REAL(KIND=dp), DIMENSION(:, :), INTENT(inout) :: gmcharge diff --git a/src/ewald_pw_methods.F b/src/ewald_pw_methods.F index 6779ec635b..859043bd5c 100644 --- a/src/ewald_pw_methods.F +++ b/src/ewald_pw_methods.F @@ -21,8 +21,8 @@ MODULE ewald_pw_methods ewald_env_set,& ewald_environment_type USE ewald_pw_types, ONLY: ewald_pw_get,& - ewald_pw_r3d_rs_type,& - ewald_pw_set + ewald_pw_set,& + ewald_pw_type USE input_section_types, ONLY: section_vals_type USE kinds, ONLY: dp USE pw_grid_types, ONLY: pw_grid_type @@ -59,7 +59,7 @@ MODULE ewald_pw_methods !> \author JGH (15-Mar-2001) ! ************************************************************************************************** SUBROUTINE ewald_pw_grid_update(ewald_pw, ewald_env, cell_hmat) - TYPE(ewald_pw_r3d_rs_type), POINTER :: ewald_pw + TYPE(ewald_pw_type), POINTER :: ewald_pw TYPE(ewald_environment_type), POINTER :: ewald_env REAL(KIND=dp), DIMENSION(3, 3) :: cell_hmat diff --git a/src/ewald_pw_types.F b/src/ewald_pw_types.F index 99b317909d..6dd333b5ec 100644 --- a/src/ewald_pw_types.F +++ b/src/ewald_pw_types.F @@ -56,24 +56,24 @@ MODULE ewald_pw_types PRIVATE CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'ewald_pw_types' - PUBLIC :: ewald_pw_r3d_rs_type, ewald_pw_release, & + PUBLIC :: ewald_pw_type, ewald_pw_release, & ewald_pw_create, & ewald_pw_get, ewald_pw_set ! ************************************************************************************************** - TYPE ewald_pw_r3d_rs_type + TYPE ewald_pw_type PRIVATE - TYPE(pw_pool_type), POINTER :: pw_small_pool - TYPE(pw_pool_type), POINTER :: pw_big_pool - TYPE(realspace_grid_desc_type), POINTER :: rs_desc - TYPE(pw_poisson_type), POINTER :: poisson_env - TYPE(dg_type), POINTER :: dg - END TYPE ewald_pw_r3d_rs_type + TYPE(pw_pool_type), POINTER :: pw_small_pool => NULL() + TYPE(pw_pool_type), POINTER :: pw_big_pool => NULL() + TYPE(realspace_grid_desc_type), POINTER :: rs_desc => NULL() + TYPE(pw_poisson_type), POINTER :: poisson_env => NULL() + TYPE(dg_type), POINTER :: dg => NULL() + END TYPE ewald_pw_type CONTAINS ! ************************************************************************************************** -!> \brief creates the structure ewald_pw_r3d_rs_type +!> \brief creates the structure ewald_pw_type !> \param ewald_pw ... !> \param ewald_env ... !> \param cell ... @@ -81,7 +81,7 @@ MODULE ewald_pw_types !> \param print_section ... ! ************************************************************************************************** SUBROUTINE ewald_pw_create(ewald_pw, ewald_env, cell, cell_ref, print_section) - TYPE(ewald_pw_r3d_rs_type), INTENT(OUT) :: ewald_pw + TYPE(ewald_pw_type), INTENT(OUT) :: ewald_pw TYPE(ewald_environment_type), POINTER :: ewald_env TYPE(cell_type), POINTER :: cell, cell_ref TYPE(section_vals_type), POINTER :: print_section @@ -100,7 +100,7 @@ END SUBROUTINE ewald_pw_create !> \param ewald_pw ... ! ************************************************************************************************** SUBROUTINE ewald_pw_release(ewald_pw) - TYPE(ewald_pw_r3d_rs_type), INTENT(INOUT) :: ewald_pw + TYPE(ewald_pw_type), INTENT(INOUT) :: ewald_pw CALL pw_pool_release(ewald_pw%pw_small_pool) CALL pw_pool_release(ewald_pw%pw_big_pool) @@ -128,7 +128,7 @@ END SUBROUTINE ewald_pw_release !> \author CJM ! ************************************************************************************************** SUBROUTINE ewald_pw_init(ewald_pw, ewald_env, cell, cell_ref, print_section) - TYPE(ewald_pw_r3d_rs_type), INTENT(INOUT) :: ewald_pw + TYPE(ewald_pw_type), INTENT(INOUT) :: ewald_pw TYPE(ewald_environment_type), POINTER :: ewald_env TYPE(cell_type), POINTER :: cell, cell_ref TYPE(section_vals_type), POINTER :: print_section @@ -323,7 +323,7 @@ END SUBROUTINE ewald_pw_init ! ************************************************************************************************** SUBROUTINE ewald_pw_get(ewald_pw, pw_big_pool, pw_small_pool, rs_desc, poisson_env, dg) - TYPE(ewald_pw_r3d_rs_type), INTENT(IN) :: ewald_pw + TYPE(ewald_pw_type), INTENT(IN) :: ewald_pw TYPE(pw_pool_type), OPTIONAL, POINTER :: pw_big_pool, pw_small_pool TYPE(realspace_grid_desc_type), OPTIONAL, POINTER :: rs_desc TYPE(pw_poisson_type), OPTIONAL, POINTER :: poisson_env @@ -350,7 +350,7 @@ END SUBROUTINE ewald_pw_get SUBROUTINE ewald_pw_set(ewald_pw, pw_big_pool, pw_small_pool, rs_desc, dg, & poisson_env) - TYPE(ewald_pw_r3d_rs_type), INTENT(INOUT) :: ewald_pw + TYPE(ewald_pw_type), INTENT(INOUT) :: ewald_pw TYPE(pw_pool_type), OPTIONAL, POINTER :: pw_big_pool, pw_small_pool TYPE(realspace_grid_desc_type), OPTIONAL, POINTER :: rs_desc TYPE(dg_type), OPTIONAL, POINTER :: dg diff --git a/src/ewalds.F b/src/ewalds.F index 0452fa1ca0..8eea460990 100644 --- a/src/ewalds.F +++ b/src/ewalds.F @@ -24,7 +24,7 @@ MODULE ewalds USE ewald_environment_types, ONLY: ewald_env_get,& ewald_environment_type USE ewald_pw_types, ONLY: ewald_pw_get,& - ewald_pw_r3d_rs_type + ewald_pw_type USE kinds, ONLY: dp USE mathconstants, ONLY: fourpi,& oorootpi,& @@ -77,7 +77,7 @@ SUBROUTINE ewald_evaluate(ewald_env, ewald_pw, cell, atomic_kind_set, particle_s local_particles, fg_coulomb, vg_coulomb, pv_g, use_virial, charges, e_coulomb, & pv_coulomb) TYPE(ewald_environment_type), POINTER :: ewald_env - TYPE(ewald_pw_r3d_rs_type), POINTER :: ewald_pw + TYPE(ewald_pw_type), POINTER :: ewald_pw TYPE(cell_type), POINTER :: cell TYPE(atomic_kind_type), POINTER :: atomic_kind_set(:) TYPE(particle_type), POINTER :: particle_set(:) diff --git a/src/ewalds_multipole.F b/src/ewalds_multipole.F index 7cb240f10f..ac01b96378 100644 --- a/src/ewalds_multipole.F +++ b/src/ewalds_multipole.F @@ -30,7 +30,7 @@ MODULE ewalds_multipole USE ewald_environment_types, ONLY: ewald_env_get, & ewald_environment_type USE ewald_pw_types, ONLY: ewald_pw_get, & - ewald_pw_r3d_rs_type + ewald_pw_type USE fist_neighbor_list_control, ONLY: list_control USE fist_neighbor_list_types, ONLY: fist_neighbor_type, & neighbor_kind_pairs_type @@ -121,7 +121,7 @@ RECURSIVE SUBROUTINE ewald_multipole_evaluate(ewald_env, ewald_pw, nonbond_env, quadrupoles, forces_local, forces_glob, pv_local, pv_glob, efield0, efield1, & efield2, iw, do_debug, atomic_kind_set, mm_section) TYPE(ewald_environment_type), POINTER :: ewald_env - TYPE(ewald_pw_r3d_rs_type), POINTER :: ewald_pw + TYPE(ewald_pw_type), POINTER :: ewald_pw TYPE(fist_nonbond_env_type), POINTER :: nonbond_env TYPE(cell_type), POINTER :: cell TYPE(particle_type), POINTER :: particle_set(:) @@ -643,7 +643,7 @@ SUBROUTINE ewald_multipole_LR(ewald_env, ewald_pw, cell, particle_set, & local_particles, energy, task, do_forces, do_efield, do_stress, & charges, dipoles, quadrupoles, forces, pv, efield0, efield1, efield2) TYPE(ewald_environment_type), POINTER :: ewald_env - TYPE(ewald_pw_r3d_rs_type), POINTER :: ewald_pw + TYPE(ewald_pw_type), POINTER :: ewald_pw TYPE(cell_type), POINTER :: cell TYPE(particle_type), POINTER :: particle_set(:) TYPE(distribution_1d_type), POINTER :: local_particles @@ -1286,7 +1286,7 @@ SUBROUTINE debug_ewald_multipoles(ewald_env, ewald_pw, nonbond_env, cell, & POINTER :: charge_typ END TYPE multi_charge_type TYPE(ewald_environment_type), POINTER :: ewald_env - TYPE(ewald_pw_r3d_rs_type), POINTER :: ewald_pw + TYPE(ewald_pw_type), POINTER :: ewald_pw TYPE(fist_nonbond_env_type), POINTER :: nonbond_env TYPE(cell_type), POINTER :: cell TYPE(particle_type), DIMENSION(:), & @@ -1880,7 +1880,7 @@ SUBROUTINE debug_ewald_multipoles_fields(ewald_env, ewald_pw, nonbond_env, cell, particle_set, local_particles, radii, charges, dipoles, quadrupoles, task, iw, & atomic_kind_set, mm_section) TYPE(ewald_environment_type), POINTER :: ewald_env - TYPE(ewald_pw_r3d_rs_type), POINTER :: ewald_pw + TYPE(ewald_pw_type), POINTER :: ewald_pw TYPE(fist_nonbond_env_type), POINTER :: nonbond_env TYPE(cell_type), POINTER :: cell TYPE(particle_type), POINTER :: particle_set(:) @@ -2065,7 +2065,7 @@ END SUBROUTINE debug_ewald_multipoles_fields SUBROUTINE debug_ewald_multipoles_fields2(ewald_env, ewald_pw, nonbond_env, cell, & particle_set, local_particles, radii, charges, dipoles, quadrupoles, task, iw) TYPE(ewald_environment_type), POINTER :: ewald_env - TYPE(ewald_pw_r3d_rs_type), POINTER :: ewald_pw + TYPE(ewald_pw_type), POINTER :: ewald_pw TYPE(fist_nonbond_env_type), POINTER :: nonbond_env TYPE(cell_type), POINTER :: cell TYPE(particle_type), POINTER :: particle_set(:) diff --git a/src/fist_environment.F b/src/fist_environment.F index 079319c672..8d9982641e 100644 --- a/src/fist_environment.F +++ b/src/fist_environment.F @@ -39,7 +39,7 @@ MODULE fist_environment read_ewald_section USE ewald_pw_methods, ONLY: ewald_pw_grid_update USE ewald_pw_types, ONLY: ewald_pw_create,& - ewald_pw_r3d_rs_type + ewald_pw_type USE exclusion_types, ONLY: exclusion_type USE fist_efield_types, ONLY: fist_efield_type,& read_efield_section @@ -239,7 +239,7 @@ SUBROUTINE fist_init_subsys(fist_env, subsys, cell, cell_ref, fist_nonbond_env, TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set TYPE(distribution_1d_type), POINTER :: local_molecules, local_particles, & prev_local_molecules - TYPE(ewald_pw_r3d_rs_type), POINTER :: ewald_pw + TYPE(ewald_pw_type), POINTER :: ewald_pw TYPE(fist_energy_type), POINTER :: thermo TYPE(molecule_kind_type), DIMENSION(:), POINTER :: molecule_kind_set, prev_molecule_kind_set TYPE(molecule_type), DIMENSION(:), POINTER :: molecule_set diff --git a/src/fist_environment_types.F b/src/fist_environment_types.F index bc51a21e56..64204ced3b 100644 --- a/src/fist_environment_types.F +++ b/src/fist_environment_types.F @@ -28,8 +28,8 @@ MODULE fist_environment_types USE distribution_1d_types, ONLY: distribution_1d_type USE ewald_environment_types, ONLY: ewald_env_release,& ewald_environment_type - USE ewald_pw_types, ONLY: ewald_pw_r3d_rs_type,& - ewald_pw_release + USE ewald_pw_types, ONLY: ewald_pw_release,& + ewald_pw_type USE exclusion_types, ONLY: exclusion_release,& exclusion_type USE fist_efield_types, ONLY: fist_efield_type @@ -75,7 +75,7 @@ MODULE fist_environment_types TYPE(qmmm_env_mm_type), POINTER :: qmmm_env TYPE(cell_type), POINTER :: cell_ref TYPE(ewald_environment_type), POINTER :: ewald_env - TYPE(ewald_pw_r3d_rs_type), POINTER :: ewald_pw + TYPE(ewald_pw_type), POINTER :: ewald_pw TYPE(fist_energy_type), POINTER :: thermo TYPE(mp_para_env_type), POINTER :: para_env TYPE(cp_subsys_type), POINTER :: subsys @@ -141,7 +141,7 @@ SUBROUTINE fist_env_get(fist_env, atomic_kind_set, particle_set, ewald_pw, & TYPE(fist_environment_type), INTENT(IN) :: fist_env TYPE(atomic_kind_type), OPTIONAL, POINTER :: atomic_kind_set(:) TYPE(particle_type), OPTIONAL, POINTER :: particle_set(:) - TYPE(ewald_pw_r3d_rs_type), OPTIONAL, POINTER :: ewald_pw + TYPE(ewald_pw_type), OPTIONAL, POINTER :: ewald_pw TYPE(distribution_1d_type), OPTIONAL, POINTER :: local_particles, local_molecules TYPE(molecule_kind_type), OPTIONAL, POINTER :: molecule_kind_set(:) TYPE(molecule_type), OPTIONAL, POINTER :: molecule_set(:) @@ -278,7 +278,7 @@ SUBROUTINE fist_env_set(fist_env, atomic_kind_set, particle_set, ewald_pw, & TYPE(fist_environment_type), INTENT(INOUT) :: fist_env TYPE(atomic_kind_type), OPTIONAL, POINTER :: atomic_kind_set(:) TYPE(particle_type), OPTIONAL, POINTER :: particle_set(:) - TYPE(ewald_pw_r3d_rs_type), OPTIONAL, POINTER :: ewald_pw + TYPE(ewald_pw_type), OPTIONAL, POINTER :: ewald_pw TYPE(distribution_1d_type), OPTIONAL, POINTER :: local_particles, local_molecules TYPE(molecule_kind_type), OPTIONAL, POINTER :: molecule_kind_set(:) TYPE(molecule_type), OPTIONAL, POINTER :: molecule_set(:) diff --git a/src/fist_force.F b/src/fist_force.F index 345dd13b91..d19efa72c9 100644 --- a/src/fist_force.F +++ b/src/fist_force.F @@ -32,7 +32,7 @@ MODULE fist_force USE ewald_environment_types, ONLY: ewald_env_get,& ewald_environment_type USE ewald_pw_methods, ONLY: ewald_pw_grid_update - USE ewald_pw_types, ONLY: ewald_pw_r3d_rs_type + USE ewald_pw_types, ONLY: ewald_pw_type USE ewalds, ONLY: ewald_evaluate,& ewald_print,& ewald_self,& @@ -139,7 +139,7 @@ SUBROUTINE fist_calc_energy_force(fist_env, debug) TYPE(cp_subsys_type), POINTER :: subsys TYPE(distribution_1d_type), POINTER :: local_molecules, local_particles TYPE(ewald_environment_type), POINTER :: ewald_env - TYPE(ewald_pw_r3d_rs_type), POINTER :: ewald_pw + TYPE(ewald_pw_type), POINTER :: ewald_pw TYPE(exclusion_type), DIMENSION(:), POINTER :: exclusions TYPE(fist_efield_type), POINTER :: efield TYPE(fist_energy_type), POINTER :: thermo diff --git a/src/fist_pol_scf.F b/src/fist_pol_scf.F index 3ba7f91b28..71db494819 100644 --- a/src/fist_pol_scf.F +++ b/src/fist_pol_scf.F @@ -24,7 +24,7 @@ MODULE fist_pol_scf USE distribution_1d_types, ONLY: distribution_1d_type USE ewald_environment_types, ONLY: ewald_env_get,& ewald_environment_type - USE ewald_pw_types, ONLY: ewald_pw_r3d_rs_type + USE ewald_pw_types, ONLY: ewald_pw_type USE ewalds_multipole, ONLY: ewald_multipole_evaluate USE fist_energy_types, ONLY: fist_energy_type USE fist_nonbond_env_types, ONLY: fist_nonbond_env_type @@ -78,7 +78,7 @@ SUBROUTINE fist_pol_evaluate(atomic_kind_set, multipoles, ewald_env, & TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set TYPE(multipole_type), POINTER :: multipoles TYPE(ewald_environment_type), POINTER :: ewald_env - TYPE(ewald_pw_r3d_rs_type), POINTER :: ewald_pw + TYPE(ewald_pw_type), POINTER :: ewald_pw TYPE(fist_nonbond_env_type), POINTER :: fist_nonbond_env TYPE(cell_type), POINTER :: cell TYPE(particle_type), DIMENSION(:), POINTER :: particle_set @@ -141,7 +141,7 @@ SUBROUTINE fist_pol_evaluate_sc(atomic_kind_set, multipoles, ewald_env, ewald_pw TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set TYPE(multipole_type), POINTER :: multipoles TYPE(ewald_environment_type), POINTER :: ewald_env - TYPE(ewald_pw_r3d_rs_type), POINTER :: ewald_pw + TYPE(ewald_pw_type), POINTER :: ewald_pw TYPE(fist_nonbond_env_type), POINTER :: fist_nonbond_env TYPE(cell_type), POINTER :: cell TYPE(particle_type), DIMENSION(:), POINTER :: particle_set @@ -355,7 +355,7 @@ SUBROUTINE fist_pol_evaluate_cg(atomic_kind_set, multipoles, ewald_env, ewald_pw TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set TYPE(multipole_type), POINTER :: multipoles TYPE(ewald_environment_type), POINTER :: ewald_env - TYPE(ewald_pw_r3d_rs_type), POINTER :: ewald_pw + TYPE(ewald_pw_type), POINTER :: ewald_pw TYPE(fist_nonbond_env_type), POINTER :: fist_nonbond_env TYPE(cell_type), POINTER :: cell TYPE(particle_type), DIMENSION(:), POINTER :: particle_set @@ -680,7 +680,7 @@ SUBROUTINE eval_pol_ewald(ewald_type, ewald_env, ewald_pw, fist_nonbond_env, & INTEGER, INTENT(IN) :: ewald_type TYPE(ewald_environment_type), POINTER :: ewald_env - TYPE(ewald_pw_r3d_rs_type), POINTER :: ewald_pw + TYPE(ewald_pw_type), POINTER :: ewald_pw TYPE(fist_nonbond_env_type), POINTER :: fist_nonbond_env TYPE(cell_type), POINTER :: cell TYPE(particle_type), DIMENSION(:), POINTER :: particle_set diff --git a/src/pme.F b/src/pme.F index 0dac2d5a22..215415afe1 100644 --- a/src/pme.F +++ b/src/pme.F @@ -29,7 +29,7 @@ MODULE pme USE ewald_environment_types, ONLY: ewald_env_get,& ewald_environment_type USE ewald_pw_types, ONLY: ewald_pw_get,& - ewald_pw_r3d_rs_type + ewald_pw_type USE kinds, ONLY: dp USE mathconstants, ONLY: fourpi USE message_passing, ONLY: mp_comm_type @@ -96,7 +96,7 @@ SUBROUTINE pme_evaluate(ewald_env, ewald_pw, box, particle_set, vg_coulomb, & fg_coulomb, pv_g, shell_particle_set, core_particle_set, & fgshell_coulomb, fgcore_coulomb, use_virial, charges, atprop) TYPE(ewald_environment_type), POINTER :: ewald_env - TYPE(ewald_pw_r3d_rs_type), POINTER :: ewald_pw + TYPE(ewald_pw_type), POINTER :: ewald_pw TYPE(cell_type), POINTER :: box TYPE(particle_type), DIMENSION(:), POINTER :: particle_set REAL(KIND=dp), INTENT(OUT) :: vg_coulomb diff --git a/src/pw/pw_methods.F b/src/pw/pw_methods.F index dbd7f32698..c5bb95b5f2 100644 --- a/src/pw/pw_methods.F +++ b/src/pw/pw_methods.F @@ -247,7 +247,7 @@ SUBROUTINE pw_zero_${kind}$_${space}$ (pw) CALL timeset(routineN, handle) !$OMP PARALLEL WORKSHARE DEFAULT(NONE) SHARED(pw) - pw%array = 0.0_dp + pw%array = ${type2type("0.0_dp", "r3d", kind)}$ !$OMP END PARALLEL WORKSHARE CALL timestop(handle) @@ -596,7 +596,7 @@ SUBROUTINE pw_copy_${kind}$_${kind2}$_${space}$ (pw1, pw2) !$OMP END PARALLEL WORKSHARE IF (ng2 > ng) THEN !$OMP PARALLEL WORKSHARE DEFAULT(NONE) SHARED(ng, ng2, pw2) - pw2%array(ng + 1:ng2) = CMPLX(0.0_dp, 0.0_dp, KIND=dp) + pw2%array(ng + 1:ng2) = ${type2type("0.0_dp", "r3d", kind2)}$ !$OMP END PARALLEL WORKSHARE END IF ELSE diff --git a/src/qmmm_per_elpot.F b/src/qmmm_per_elpot.F index 0f98a6c2a2..08eabf992c 100644 --- a/src/qmmm_per_elpot.F +++ b/src/qmmm_per_elpot.F @@ -25,7 +25,7 @@ MODULE qmmm_per_elpot ewald_environment_type,& read_ewald_section USE ewald_pw_types, ONLY: ewald_pw_create,& - ewald_pw_r3d_rs_type + ewald_pw_type USE ewald_spline_util, ONLY: Setup_Ewald_Spline USE input_constants, ONLY: do_qmmm_coulomb,& do_qmmm_gauss,& @@ -334,7 +334,7 @@ END SUBROUTINE qmmm_per_pot_type_create SUBROUTINE qmmm_ewald_potential_init(ewald_env, ewald_pw, qmmm_coupl_type, mm_cell, para_env, & qmmm_periodic, print_section) TYPE(ewald_environment_type), POINTER :: ewald_env - TYPE(ewald_pw_r3d_rs_type), POINTER :: ewald_pw + TYPE(ewald_pw_type), POINTER :: ewald_pw INTEGER, INTENT(IN) :: qmmm_coupl_type TYPE(cell_type), POINTER :: mm_cell TYPE(mp_para_env_type), POINTER :: para_env diff --git a/src/qmmm_tb_coulomb.F b/src/qmmm_tb_coulomb.F index 4ddfe722ce..dfbd1ee449 100644 --- a/src/qmmm_tb_coulomb.F +++ b/src/qmmm_tb_coulomb.F @@ -28,7 +28,7 @@ MODULE qmmm_tb_coulomb USE ewald_environment_types, ONLY: ewald_env_get,& ewald_environment_type USE ewald_methods_tb, ONLY: tb_spme_evaluate - USE ewald_pw_types, ONLY: ewald_pw_r3d_rs_type + USE ewald_pw_types, ONLY: ewald_pw_type USE kinds, ONLY: dp USE mathconstants, ONLY: oorootpi,& pi @@ -98,7 +98,7 @@ SUBROUTINE build_tb_coulomb_qmqm(qs_env, ks_matrix, rho, mcharge, energy, & TYPE(dft_control_type), POINTER :: dft_control TYPE(distribution_1d_type), POINTER :: local_particles TYPE(ewald_environment_type), POINTER :: ewald_env - TYPE(ewald_pw_r3d_rs_type), POINTER :: ewald_pw + TYPE(ewald_pw_type), POINTER :: ewald_pw TYPE(mp_para_env_type), POINTER :: para_env TYPE(particle_type), DIMENSION(:), POINTER :: particle_set TYPE(qmmm_env_qm_type), POINTER :: qmmm_env_qm diff --git a/src/qmmm_tb_methods.F b/src/qmmm_tb_methods.F index 7d45c5b546..87cf7169e1 100644 --- a/src/qmmm_tb_methods.F +++ b/src/qmmm_tb_methods.F @@ -30,8 +30,8 @@ MODULE qmmm_tb_methods ewald_environment_type,& read_ewald_section USE ewald_pw_types, ONLY: ewald_pw_create,& - ewald_pw_r3d_rs_type,& - ewald_pw_release + ewald_pw_release,& + ewald_pw_type USE input_constants, ONLY: do_fist_pol_none USE input_section_types, ONLY: section_vals_get_subs_vals,& section_vals_type @@ -333,7 +333,7 @@ SUBROUTINE build_tb_qmmm_matrix_pc(qs_env, qmmm_env, particles_mm, mm_cell, para TYPE(dft_control_type), POINTER :: dft_control TYPE(dftb_control_type), POINTER :: dftb_control TYPE(ewald_environment_type), POINTER :: ewald_env - TYPE(ewald_pw_r3d_rs_type), POINTER :: ewald_pw + TYPE(ewald_pw_type), POINTER :: ewald_pw TYPE(neighbor_list_set_p_type), DIMENSION(:), & POINTER :: sab_nl TYPE(particle_type), DIMENSION(:), POINTER :: atoms_mm, particles_qm @@ -855,7 +855,7 @@ SUBROUTINE deriv_tb_qmmm_matrix_pc(qs_env, qmmm_env, particles_mm, mm_cell, para TYPE(dft_control_type), POINTER :: dft_control TYPE(dftb_control_type), POINTER :: dftb_control TYPE(ewald_environment_type), POINTER :: ewald_env - TYPE(ewald_pw_r3d_rs_type), POINTER :: ewald_pw + TYPE(ewald_pw_type), POINTER :: ewald_pw TYPE(neighbor_list_set_p_type), DIMENSION(:), & POINTER :: sab_nl TYPE(particle_type), DIMENSION(:), POINTER :: atoms_mm, particles_qm diff --git a/src/qmmm_types_low.F b/src/qmmm_types_low.F index a325f99ed2..bb2324b55d 100644 --- a/src/qmmm_types_low.F +++ b/src/qmmm_types_low.F @@ -15,8 +15,8 @@ MODULE qmmm_types_low cp_eri_mme_param USE ewald_environment_types, ONLY: ewald_env_release,& ewald_environment_type - USE ewald_pw_types, ONLY: ewald_pw_r3d_rs_type,& - ewald_pw_release + USE ewald_pw_types, ONLY: ewald_pw_release,& + ewald_pw_type USE force_field_types, ONLY: deallocate_inp_info,& init_inp_info,& input_info_type @@ -229,7 +229,7 @@ MODULE qmmm_types_low TYPE(add_shell_type), POINTER :: added_shells TYPE(image_charge_type), POINTER :: image_charge_pot TYPE(ewald_environment_type), POINTER :: ewald_env - TYPE(ewald_pw_r3d_rs_type), POINTER :: ewald_pw + TYPE(ewald_pw_type), POINTER :: ewald_pw END TYPE qmmm_env_qm_type ! ************************************************************************************************** diff --git a/src/qs_dftb_coulomb.F b/src/qs_dftb_coulomb.F index 1abca5eda1..564ae79195 100644 --- a/src/qs_dftb_coulomb.F +++ b/src/qs_dftb_coulomb.F @@ -33,7 +33,7 @@ MODULE qs_dftb_coulomb ewald_environment_type USE ewald_methods_tb, ONLY: tb_ewald_overlap,& tb_spme_evaluate - USE ewald_pw_types, ONLY: ewald_pw_r3d_rs_type + USE ewald_pw_types, ONLY: ewald_pw_type USE kinds, ONLY: dp USE kpoint_types, ONLY: get_kpoint_info,& kpoint_type @@ -132,7 +132,7 @@ SUBROUTINE build_dftb_coulomb(qs_env, ks_matrix, rho, mcharge, energy, & TYPE(dft_control_type), POINTER :: dft_control TYPE(distribution_1d_type), POINTER :: local_particles TYPE(ewald_environment_type), POINTER :: ewald_env - TYPE(ewald_pw_r3d_rs_type), POINTER :: ewald_pw + TYPE(ewald_pw_type), POINTER :: ewald_pw TYPE(kpoint_type), POINTER :: kpoints TYPE(mp_para_env_type), POINTER :: para_env TYPE(neighbor_list_iterator_p_type), & diff --git a/src/qs_environment.F b/src/qs_environment.F index a34c8da736..0e2458d1f2 100644 --- a/src/qs_environment.F +++ b/src/qs_environment.F @@ -71,7 +71,7 @@ MODULE qs_environment read_ewald_section_tb USE ewald_pw_methods, ONLY: ewald_pw_grid_update USE ewald_pw_types, ONLY: ewald_pw_create,& - ewald_pw_r3d_rs_type + ewald_pw_type USE exstates_types, ONLY: excited_energy_type,& exstate_create USE external_potential_types, ONLY: get_potential,& @@ -572,7 +572,7 @@ SUBROUTINE qs_init_subsys(qs_env, para_env, subsys, cell, cell_ref, use_ref_cell TYPE(dftb_control_type), POINTER :: dftb_control TYPE(distribution_1d_type), POINTER :: local_molecules, local_particles TYPE(ewald_environment_type), POINTER :: ewald_env - TYPE(ewald_pw_r3d_rs_type), POINTER :: ewald_pw + TYPE(ewald_pw_type), POINTER :: ewald_pw TYPE(fist_nonbond_env_type), POINTER :: se_nonbond_env TYPE(gapw_control_type), POINTER :: gapw_control TYPE(gto_basis_set_type), POINTER :: aux_fit_basis, lri_aux_basis, & diff --git a/src/qs_environment_methods.F b/src/qs_environment_methods.F index dd59f9d3b1..5d4e6dda56 100644 --- a/src/qs_environment_methods.F +++ b/src/qs_environment_methods.F @@ -24,7 +24,7 @@ MODULE qs_environment_methods USE distribution_methods, ONLY: distribute_molecules_2d USE ewald_environment_types, ONLY: ewald_environment_type USE ewald_pw_methods, ONLY: ewald_pw_grid_update - USE ewald_pw_types, ONLY: ewald_pw_r3d_rs_type + USE ewald_pw_types, ONLY: ewald_pw_type USE input_constants, ONLY: do_ppl_grid USE kinds, ONLY: dp USE message_passing, ONLY: mp_para_env_type @@ -199,7 +199,7 @@ SUBROUTINE qs_env_rebuild_pw_env(qs_env) TYPE(cell_type), POINTER :: cell TYPE(dft_control_type), POINTER :: dft_control TYPE(ewald_environment_type), POINTER :: ewald_env - TYPE(ewald_pw_r3d_rs_type), POINTER :: ewald_pw + TYPE(ewald_pw_type), POINTER :: ewald_pw TYPE(pw_c1d_gs_type), POINTER :: rho_core, rho_nlcc_g TYPE(pw_env_type), POINTER :: new_pw_env TYPE(pw_pool_type), POINTER :: auxbas_pw_pool diff --git a/src/qs_environment_types.F b/src/qs_environment_types.F index edcb10599d..12e40acc05 100644 --- a/src/qs_environment_types.F +++ b/src/qs_environment_types.F @@ -44,8 +44,8 @@ MODULE qs_environment_types et_coupling_type USE ewald_environment_types, ONLY: ewald_env_release,& ewald_environment_type - USE ewald_pw_types, ONLY: ewald_pw_r3d_rs_type,& - ewald_pw_release + USE ewald_pw_types, ONLY: ewald_pw_release,& + ewald_pw_type USE exstates_types, ONLY: excited_energy_type,& exstate_release USE fist_nonbond_env_types, ONLY: fist_nonbond_env_release,& @@ -281,7 +281,7 @@ MODULE qs_environment_types TYPE(qs_gcp_type), POINTER :: gcp_env ! Semi-empirical and DFTB types TYPE(ewald_environment_type), POINTER :: ewald_env - TYPE(ewald_pw_r3d_rs_type), POINTER :: ewald_pw + TYPE(ewald_pw_type), POINTER :: ewald_pw ! Semi-empirical types TYPE(se_taper_type), POINTER :: se_taper TYPE(semi_empirical_si_type), POINTER :: se_store_int_env @@ -534,7 +534,7 @@ SUBROUTINE get_qs_env(qs_env, atomic_kind_set, qs_kind_set, cell, super_cell, ce TYPE(qs_rho_type), OPTIONAL, POINTER :: rho, rho_xc TYPE(pw_env_type), OPTIONAL, POINTER :: pw_env TYPE(ewald_environment_type), OPTIONAL, POINTER :: ewald_env - TYPE(ewald_pw_r3d_rs_type), OPTIONAL, POINTER :: ewald_pw + TYPE(ewald_pw_type), OPTIONAL, POINTER :: ewald_pw TYPE(active_space_type), OPTIONAL, POINTER :: active_space TYPE(qs_matrix_pools_type), OPTIONAL, POINTER :: mpools TYPE(section_vals_type), OPTIONAL, POINTER :: input @@ -1038,7 +1038,7 @@ SUBROUTINE set_qs_env(qs_env, super_cell, & TYPE(mo_set_type), DIMENSION(:), OPTIONAL, POINTER :: mos LOGICAL, OPTIONAL :: qmmm, qmmm_periodic TYPE(ewald_environment_type), OPTIONAL, POINTER :: ewald_env - TYPE(ewald_pw_r3d_rs_type), OPTIONAL, POINTER :: ewald_pw + TYPE(ewald_pw_type), OPTIONAL, POINTER :: ewald_pw TYPE(qs_matrix_pools_type), OPTIONAL, POINTER :: mpools TYPE(qs_rho_type), OPTIONAL, POINTER :: rho_external TYPE(pw_r3d_rs_type), OPTIONAL, POINTER :: external_vxc, mask diff --git a/src/qs_tddfpt2_fhxc_forces.F b/src/qs_tddfpt2_fhxc_forces.F index cccea575dd..c829913160 100644 --- a/src/qs_tddfpt2_fhxc_forces.F +++ b/src/qs_tddfpt2_fhxc_forces.F @@ -49,7 +49,7 @@ MODULE qs_tddfpt2_fhxc_forces ewald_environment_type USE ewald_methods_tb, ONLY: tb_ewald_overlap,& tb_spme_evaluate - USE ewald_pw_types, ONLY: ewald_pw_r3d_rs_type + USE ewald_pw_types, ONLY: ewald_pw_type USE exstates_types, ONLY: excited_energy_type USE hartree_local_methods, ONLY: Vh_1c_gg_integrals,& init_coulomb_local @@ -1302,7 +1302,7 @@ SUBROUTINE stda_force(qs_env, ex_env, gs_mos, stda_env, sub_env, work, debug_for TYPE(dbcsr_type), POINTER :: tempmat TYPE(dft_control_type), POINTER :: dft_control TYPE(ewald_environment_type), POINTER :: ewald_env - TYPE(ewald_pw_r3d_rs_type), POINTER :: ewald_pw + TYPE(ewald_pw_type), POINTER :: ewald_pw TYPE(mp_para_env_type), POINTER :: para_env TYPE(neighbor_list_set_p_type), DIMENSION(:), & POINTER :: n_list, sab_orb diff --git a/src/qs_tddfpt2_stda_utils.F b/src/qs_tddfpt2_stda_utils.F index 526258e366..84a9f1ee25 100644 --- a/src/qs_tddfpt2_stda_utils.F +++ b/src/qs_tddfpt2_stda_utils.F @@ -53,7 +53,7 @@ MODULE qs_tddfpt2_stda_utils USE ewald_methods_tb, ONLY: tb_ewald_overlap,& tb_spme_evaluate USE ewald_pw_types, ONLY: ewald_pw_create,& - ewald_pw_r3d_rs_type + ewald_pw_type USE input_section_types, ONLY: section_vals_get_subs_vals,& section_vals_type USE iterate_matrix, ONLY: matrix_sqrt_Newton_Schulz @@ -112,7 +112,7 @@ SUBROUTINE stda_init_matrices(qs_env, stda_kernel, sub_env, work, tddfpt_control LOGICAL :: do_coulomb TYPE(cell_type), POINTER :: cell, cell_ref TYPE(ewald_environment_type), POINTER :: ewald_env - TYPE(ewald_pw_r3d_rs_type), POINTER :: ewald_pw + TYPE(ewald_pw_type), POINTER :: ewald_pw TYPE(section_vals_type), POINTER :: ewald_section, poisson_section, & print_section @@ -538,7 +538,7 @@ SUBROUTINE stda_calculate_kernel(qs_env, stda_control, stda_env, sub_env, & TYPE(dbcsr_type) :: pdens TYPE(dbcsr_type), POINTER :: tempmat TYPE(ewald_environment_type), POINTER :: ewald_env - TYPE(ewald_pw_r3d_rs_type), POINTER :: ewald_pw + TYPE(ewald_pw_type), POINTER :: ewald_pw TYPE(mp_para_env_type), POINTER :: para_env TYPE(neighbor_list_set_p_type), DIMENSION(:), & POINTER :: n_list diff --git a/src/qs_tddfpt2_types.F b/src/qs_tddfpt2_types.F index bcd3eacc93..1111f66f45 100644 --- a/src/qs_tddfpt2_types.F +++ b/src/qs_tddfpt2_types.F @@ -31,8 +31,8 @@ MODULE qs_tddfpt2_types dbcsr_type, dbcsr_type_antisymmetric USE ewald_environment_types, ONLY: ewald_env_release,& ewald_environment_type - USE ewald_pw_types, ONLY: ewald_pw_r3d_rs_type,& - ewald_pw_release + USE ewald_pw_types, ONLY: ewald_pw_release,& + ewald_pw_type USE hartree_local_methods, ONLY: init_coulomb_local USE hartree_local_types, ONLY: hartree_local_create,& hartree_local_release,& @@ -190,7 +190,7 @@ MODULE qs_tddfpt2_types TYPE(cp_fm_type), POINTER :: slambda !Ewald environments TYPE(ewald_environment_type), POINTER :: ewald_env - TYPE(ewald_pw_r3d_rs_type), POINTER :: ewald_pw + TYPE(ewald_pw_type), POINTER :: ewald_pw !> GAPW local atomic grids TYPE(hartree_local_type), POINTER :: hartree_local TYPE(local_rho_type), POINTER :: local_rho_set diff --git a/src/se_core_core.F b/src/se_core_core.F index 2deb7dd398..84522c044a 100644 --- a/src/se_core_core.F +++ b/src/se_core_core.F @@ -22,7 +22,7 @@ MODULE se_core_core USE ewald_environment_types, ONLY: ewald_env_get,& ewald_environment_type USE ewald_pw_types, ONLY: ewald_pw_get,& - ewald_pw_r3d_rs_type + ewald_pw_type USE input_constants, ONLY: & do_method_am1, do_method_mndo, do_method_mndod, do_method_pdg, do_method_pm3, & do_method_pm6, do_method_pm6fm, do_method_pnnl, do_method_rm1 @@ -95,7 +95,7 @@ SUBROUTINE se_core_core_interaction(qs_env, para_env, calculate_forces) TYPE(cell_type), POINTER :: cell TYPE(dft_control_type), POINTER :: dft_control TYPE(ewald_environment_type), POINTER :: ewald_env - TYPE(ewald_pw_r3d_rs_type), POINTER :: ewald_pw + TYPE(ewald_pw_type), POINTER :: ewald_pw TYPE(neighbor_list_iterator_p_type), & DIMENSION(:), POINTER :: nl_iterator TYPE(neighbor_list_set_p_type), DIMENSION(:), & diff --git a/src/se_fock_matrix_coulomb.F b/src/se_fock_matrix_coulomb.F index 24eda7b402..99df7a4b92 100644 --- a/src/se_fock_matrix_coulomb.F +++ b/src/se_fock_matrix_coulomb.F @@ -41,7 +41,7 @@ MODULE se_fock_matrix_coulomb USE ewald_environment_types, ONLY: ewald_env_get,& ewald_environment_type USE ewald_pw_types, ONLY: ewald_pw_get,& - ewald_pw_r3d_rs_type + ewald_pw_type USE ewalds_multipole, ONLY: ewald_multipole_evaluate USE fist_neighbor_list_control, ONLY: list_control USE fist_nonbond_env_types, ONLY: fist_nonbond_env_type @@ -146,7 +146,7 @@ SUBROUTINE build_fock_matrix_coulomb(qs_env, ks_matrix, matrix_p, energy, calcul TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: diagmat_ks, diagmat_p TYPE(dft_control_type), POINTER :: dft_control TYPE(ewald_environment_type), POINTER :: ewald_env - TYPE(ewald_pw_r3d_rs_type), POINTER :: ewald_pw + TYPE(ewald_pw_type), POINTER :: ewald_pw TYPE(mp_para_env_type), POINTER :: para_env TYPE(neighbor_list_iterator_p_type), & DIMENSION(:), POINTER :: nl_iterator @@ -503,7 +503,7 @@ SUBROUTINE build_fock_matrix_coulomb_lr(qs_env, ks_matrix, matrix_p, energy, & TYPE(dft_control_type), POINTER :: dft_control TYPE(distribution_1d_type), POINTER :: local_particles TYPE(ewald_environment_type), POINTER :: ewald_env - TYPE(ewald_pw_r3d_rs_type), POINTER :: ewald_pw + TYPE(ewald_pw_type), POINTER :: ewald_pw TYPE(fist_nonbond_env_type), POINTER :: se_nonbond_env TYPE(mp_para_env_type), POINTER :: para_env TYPE(nddo_mpole_type), POINTER :: se_nddo_mpole @@ -1223,7 +1223,7 @@ SUBROUTINE build_fock_matrix_coul_lr_r3(qs_env, ks_matrix, matrix_p, energy, cal TYPE(dft_control_type), POINTER :: dft_control TYPE(distribution_1d_type), POINTER :: local_particles TYPE(ewald_environment_type), POINTER :: ewald_env - TYPE(ewald_pw_r3d_rs_type), POINTER :: ewald_pw + TYPE(ewald_pw_type), POINTER :: ewald_pw TYPE(fist_nonbond_env_type), POINTER :: se_nonbond_env TYPE(mp_para_env_type), POINTER :: para_env TYPE(nddo_mpole_type), POINTER :: se_nddo_mpole diff --git a/src/spme.F b/src/spme.F index eff066ff3b..4f70543b30 100644 --- a/src/spme.F +++ b/src/spme.F @@ -24,7 +24,7 @@ MODULE spme USE ewald_environment_types, ONLY: ewald_env_get,& ewald_environment_type USE ewald_pw_types, ONLY: ewald_pw_get,& - ewald_pw_r3d_rs_type + ewald_pw_type USE kinds, ONLY: dp USE mathconstants, ONLY: fourpi USE message_passing, ONLY: mp_comm_type @@ -94,7 +94,7 @@ SUBROUTINE spme_evaluate(ewald_env, ewald_pw, box, particle_set, & fgshell_coulomb, fgcore_coulomb, use_virial, charges, atprop) TYPE(ewald_environment_type), POINTER :: ewald_env - TYPE(ewald_pw_r3d_rs_type), POINTER :: ewald_pw + TYPE(ewald_pw_type), POINTER :: ewald_pw TYPE(cell_type), POINTER :: box TYPE(particle_type), DIMENSION(:), INTENT(IN) :: particle_set REAL(KIND=dp), DIMENSION(:, :), INTENT(OUT) :: fg_coulomb @@ -466,7 +466,7 @@ SUBROUTINE spme_potential(ewald_env, ewald_pw, box, particle_set_a, charges_a, & particle_set_b, potential) TYPE(ewald_environment_type), POINTER :: ewald_env - TYPE(ewald_pw_r3d_rs_type), POINTER :: ewald_pw + TYPE(ewald_pw_type), POINTER :: ewald_pw TYPE(cell_type), POINTER :: box TYPE(particle_type), DIMENSION(:), INTENT(IN) :: particle_set_a REAL(KIND=dp), DIMENSION(:), POINTER :: charges_a @@ -607,7 +607,7 @@ SUBROUTINE spme_forces(ewald_env, ewald_pw, box, particle_set_a, charges_a, & particle_set_b, charges_b, forces_b) TYPE(ewald_environment_type), POINTER :: ewald_env - TYPE(ewald_pw_r3d_rs_type), POINTER :: ewald_pw + TYPE(ewald_pw_type), POINTER :: ewald_pw TYPE(cell_type), POINTER :: box TYPE(particle_type), DIMENSION(:), INTENT(IN) :: particle_set_a REAL(KIND=dp), DIMENSION(:), POINTER :: charges_a diff --git a/src/xtb_coulomb.F b/src/xtb_coulomb.F index 35a8fe6170..a4f3b5e09f 100644 --- a/src/xtb_coulomb.F +++ b/src/xtb_coulomb.F @@ -37,7 +37,7 @@ MODULE xtb_coulomb ewald_environment_type USE ewald_methods_tb, ONLY: tb_ewald_overlap,& tb_spme_evaluate - USE ewald_pw_types, ONLY: ewald_pw_r3d_rs_type + USE ewald_pw_types, ONLY: ewald_pw_type USE kinds, ONLY: dp USE kpoint_types, ONLY: get_kpoint_info,& kpoint_type @@ -140,7 +140,7 @@ SUBROUTINE build_xtb_coulomb(qs_env, ks_matrix, rho, charges, mcharge, energy, & TYPE(dft_control_type), POINTER :: dft_control TYPE(distribution_1d_type), POINTER :: local_particles TYPE(ewald_environment_type), POINTER :: ewald_env - TYPE(ewald_pw_r3d_rs_type), POINTER :: ewald_pw + TYPE(ewald_pw_type), POINTER :: ewald_pw TYPE(kpoint_type), POINTER :: kpoints TYPE(mp_para_env_type), POINTER :: para_env TYPE(neighbor_list_iterator_p_type), & diff --git a/src/xtb_ehess.F b/src/xtb_ehess.F index ca22fd3d13..f80a7ebbcd 100644 --- a/src/xtb_ehess.F +++ b/src/xtb_ehess.F @@ -29,7 +29,7 @@ MODULE xtb_ehess ewald_environment_type USE ewald_methods_tb, ONLY: tb_ewald_overlap,& tb_spme_evaluate - USE ewald_pw_types, ONLY: ewald_pw_r3d_rs_type + USE ewald_pw_types, ONLY: ewald_pw_type USE kinds, ONLY: dp USE mathconstants, ONLY: oorootpi,& pi @@ -103,7 +103,7 @@ SUBROUTINE xtb_coulomb_hessian(qs_env, ks_matrix, charges1, mcharge1, mcharge) TYPE(dft_control_type), POINTER :: dft_control TYPE(distribution_1d_type), POINTER :: local_particles TYPE(ewald_environment_type), POINTER :: ewald_env - TYPE(ewald_pw_r3d_rs_type), POINTER :: ewald_pw + TYPE(ewald_pw_type), POINTER :: ewald_pw TYPE(mp_para_env_type), POINTER :: para_env TYPE(neighbor_list_iterator_p_type), & DIMENSION(:), POINTER :: nl_iterator diff --git a/src/xtb_ehess_force.F b/src/xtb_ehess_force.F index 8e729302ee..73445e7582 100644 --- a/src/xtb_ehess_force.F +++ b/src/xtb_ehess_force.F @@ -28,7 +28,7 @@ MODULE xtb_ehess_force ewald_environment_type USE ewald_methods_tb, ONLY: tb_ewald_overlap,& tb_spme_zforce - USE ewald_pw_types, ONLY: ewald_pw_r3d_rs_type + USE ewald_pw_types, ONLY: ewald_pw_type USE kinds, ONLY: dp USE mathconstants, ONLY: oorootpi,& pi @@ -119,7 +119,7 @@ SUBROUTINE calc_xtb_ehess_force(qs_env, matrix_p0, matrix_p1, charges0, mcharge0 TYPE(dft_control_type), POINTER :: dft_control TYPE(distribution_1d_type), POINTER :: local_particles TYPE(ewald_environment_type), POINTER :: ewald_env - TYPE(ewald_pw_r3d_rs_type), POINTER :: ewald_pw + TYPE(ewald_pw_type), POINTER :: ewald_pw TYPE(mp_para_env_type), POINTER :: para_env TYPE(neighbor_list_iterator_p_type), & DIMENSION(:), POINTER :: nl_iterator