diff --git a/src/fist_nonbond_env_types.F b/src/fist_nonbond_env_types.F index 40d2839e3e..22fb3fd2d1 100644 --- a/src/fist_nonbond_env_types.F +++ b/src/fist_nonbond_env_types.F @@ -40,13 +40,11 @@ MODULE fist_nonbond_env_types TYPE fist_nonbond_env_type INTEGER :: ref_count, id_nr, natom_types INTEGER :: counter, last_update, num_update - ! TODO: remove nonbonded14 option. it is an error-prone option that does not - ! offer any additional functionality compared to exclude and scaling options. ! TODO: rename scale_cutoff into shift_cutoff. The term scaling gives the ! impression that the interaction is multiplied by a constant factor, while ! it actually refers to a constant shift to make the nonbonding interactions ! coninuous at the cutoff radius. - LOGICAL :: do_nonbonded14, do_nonbonded, scale_cutoff + LOGICAL :: do_nonbonded, scale_cutoff CHARACTER ( len = default_string_length ) :: unit_type REAL (KIND=dp) :: lup, aup, ei_scale14, & vdw_scale14 @@ -205,14 +203,14 @@ CONTAINS !> \author Fawzi Mohamed ! ***************************************************************************** SUBROUTINE fist_nonbond_env_create(fist_nonbond_env, atomic_kind_set, & - potparm14, potparm, nonbonded14, nonbonded, verlet_skin, ewald_rcut, & - ei_scale14, vdw_scale14, scale_cutoff, error) + potparm14, potparm, do_nonbonded, verlet_skin, ewald_rcut, ei_scale14, & + vdw_scale14, scale_cutoff, error) TYPE(fist_nonbond_env_type), POINTER :: fist_nonbond_env TYPE(atomic_kind_type), DIMENSION(:), & POINTER :: atomic_kind_set TYPE(pair_potential_pp_type), OPTIONAL, & POINTER :: potparm14, potparm - LOGICAL, INTENT(IN) :: nonbonded14, nonbonded + LOGICAL, INTENT(IN) :: do_nonbonded REAL(KIND=dp), INTENT(IN) :: verlet_skin, ewald_rcut, & ei_scale14, vdw_scale14 LOGICAL, INTENT(IN) :: scale_cutoff @@ -239,8 +237,8 @@ CONTAINS NULLIFY(fist_nonbond_env%rshell_last_update_pbc) NULLIFY(fist_nonbond_env%rcore_last_update_pbc) CALL init_fist_nonbond_env(fist_nonbond_env, atomic_kind_set, potparm14, & - potparm, nonbonded14, nonbonded, verlet_skin, ewald_rcut, ei_scale14, & - vdw_scale14, scale_cutoff, error) + potparm, do_nonbonded, verlet_skin, ewald_rcut, ei_scale14, vdw_scale14, & + scale_cutoff, error) END SUBROUTINE fist_nonbond_env_create ! ***************************************************************************** @@ -250,15 +248,15 @@ CONTAINS !> see module cp_error_handling ! ***************************************************************************** SUBROUTINE init_fist_nonbond_env(fist_nonbond_env, atomic_kind_set, & - potparm14, potparm, nonbonded14, nonbonded, verlet_skin, ewald_rcut, & - ei_scale14, vdw_scale14, scale_cutoff, error) + potparm14, potparm, do_nonbonded, verlet_skin, ewald_rcut, ei_scale14, & + vdw_scale14, scale_cutoff, error) TYPE(fist_nonbond_env_type), POINTER :: fist_nonbond_env TYPE(atomic_kind_type), DIMENSION(:), & POINTER :: atomic_kind_set TYPE(pair_potential_pp_type), OPTIONAL, & POINTER :: potparm14, potparm - LOGICAL, INTENT(IN) :: nonbonded14, nonbonded + LOGICAL, INTENT(IN) :: do_nonbonded REAL(KIND=dp), INTENT(IN) :: verlet_skin, ewald_rcut, & ei_scale14, vdw_scale14 LOGICAL, INTENT(IN) :: scale_cutoff @@ -286,8 +284,7 @@ CONTAINS NULLIFY (fist_nonbond_env%rlist_lowsq) NULLIFY (fist_nonbond_env%ij_kind_full_fac) fist_nonbond_env % unit_type = "ANGSTROM" - fist_nonbond_env % do_nonbonded14 = nonbonded14 - fist_nonbond_env % do_nonbonded = nonbonded + fist_nonbond_env % do_nonbonded = do_nonbonded fist_nonbond_env % lup = 0 fist_nonbond_env % aup = 0 fist_nonbond_env % ei_scale14 = ei_scale14 @@ -300,7 +297,7 @@ CONTAINS fist_nonbond_env%ref_count=1 fist_nonbond_env%id_nr=last_fist_nonbond_env_id_nr last_fist_nonbond_env_id_nr=last_fist_nonbond_env_id_nr+1 - IF (nonbonded) THEN + IF (do_nonbonded) THEN natom_types = 1 ! Determine size of kind arrays natom_types = SIZE(atomic_kind_set) diff --git a/src/force_field_types.F b/src/force_field_types.F index 6d58751a7f..19f74f43d2 100644 --- a/src/force_field_types.F +++ b/src/force_field_types.F @@ -222,8 +222,7 @@ MODULE force_field_types ! ***************************************************************************** TYPE force_field_type LOGICAL :: scale_cutoff,& - nonbonded,& - nonbonded14,& + do_nonbonded,& electrostatics,& multiple_potential,& ignore_missing_critical diff --git a/src/force_fields_input.F b/src/force_fields_input.F index 6d82387864..2951d1ba32 100644 --- a/src/force_fields_input.F +++ b/src/force_fields_input.F @@ -149,10 +149,10 @@ CPSourceFileRef,& IF (unique_spline) potential_single_allocation = do_potential_single_allocation CALL section_vals_val_get(ff_section,"MULTIPLE_POTENTIAL",l_val=ff_type%multiple_potential,error=error) - CALL section_vals_val_get(ff_section,"NONBONDED",l_val=ff_type%nonbonded,error=error) + CALL section_vals_val_get(ff_section,"DO_NONBONDED",l_val=ff_type%do_nonbonded,error=error) tmp_section => section_vals_get_subs_vals(ff_section,"NONBONDED",error=error) CALL section_vals_get(tmp_section,explicit=explicit,error=error) - IF (explicit.AND.ff_type%nonbonded) THEN + IF (explicit.AND.ff_type%do_nonbonded) THEN tmp_section2 => section_vals_get_subs_vals(tmp_section,"LENNARD-JONES",error=error) CALL section_vals_get(tmp_section2,explicit=explicit,n_repetition=nlj,error=error) ntot = 0 @@ -241,10 +241,9 @@ CPSourceFileRef,& END IF END IF - CALL section_vals_val_get(ff_section,"NONBONDED14",l_val=ff_type%nonbonded14,error=error) tmp_section => section_vals_get_subs_vals(ff_section,"NONBONDED14",error=error) CALL section_vals_get(tmp_section,explicit=explicit,error=error) - IF (explicit.AND.ff_type%nonbonded14) THEN + IF (explicit.AND.ff_type%do_nonbonded) THEN tmp_section2 => section_vals_get_subs_vals(tmp_section,"LENNARD-JONES",error=error) CALL section_vals_get(tmp_section2,explicit=explicit,n_repetition=nlj,error=error) ntot = 0 diff --git a/src/force_fields_util.F b/src/force_fields_util.F index e9accf74d4..6a84689afd 100644 --- a/src/force_fields_util.F +++ b/src/force_fields_util.F @@ -260,11 +260,11 @@ CONTAINS CALL force_field_pack_shell ( particle_set, atomic_kind_set,& molecule_kind_set, molecule_set, root_section, subsys_section,& shell_particle_set, core_particle_set, cell, iw, inp_info, error) - !----------------------------------------------------------------------------- - !----------------------------------------------------------------------------- - ! 17. Set up potparm_nonbond14 - !----------------------------------------------------------------------------- - IF (ff_type%nonbonded14) THEN + IF (ff_type%do_nonbonded) THEN + !----------------------------------------------------------------------------- + !----------------------------------------------------------------------------- + ! 17. Set up potparm_nonbond14 + !----------------------------------------------------------------------------- ! Move the data from the info structures to potparm_nonbond CALL force_field_pack_nonbond14(atomic_kind_set, ff_type, qmmm_env, iw, Ainfo,& chm_info, inp_info, gro_info, amb_info, potparm_nonbond14, ewald_env, & @@ -275,12 +275,10 @@ CONTAINS CALL section_vals_val_get(mm_section,"FORCEFIELD%ZBL_SCATTERING",l_val=do_zbl,error=error) CALL force_field_pack_splines(atomic_kind_set, ff_type, iw2, iw3, iw4, & potparm_nonbond14, do_zbl, error) - END IF - !----------------------------------------------------------------------------- - !----------------------------------------------------------------------------- - ! 18. Set up potparm_nonbond - !----------------------------------------------------------------------------- - IF (ff_type%nonbonded) THEN + !----------------------------------------------------------------------------- + !----------------------------------------------------------------------------- + ! 18. Set up potparm_nonbond + !----------------------------------------------------------------------------- ! Move the data from the info structures to potparm_nonbond CALL force_field_pack_nonbond(atomic_kind_set, ff_type, qmmm_env, & fatal, iw, Ainfo, chm_info, inp_info, gro_info, amb_info, & @@ -300,8 +298,8 @@ CONTAINS CALL section_vals_val_get(mm_section,"NEIGHBOR_LISTS%VERLET_SKIN",& r_val=verlet_skin,error=error) CALL fist_nonbond_env_create (fist_nonbond_env, atomic_kind_set, & - potparm_nonbond14, potparm_nonbond, ff_type%nonbonded14, & - ff_type%nonbonded, verlet_skin, ewald_rcut, ff_type%ei_scale14, & + potparm_nonbond14, potparm_nonbond, ff_type%do_nonbonded, & + verlet_skin, ewald_rcut, ff_type%ei_scale14, & ff_type%vdw_scale14, ff_type%scale_cutoff, error) ! Compute the electrostatic interaction cutoffs. CALL force_field_pack_eicut(atomic_kind_set, ff_type, potparm_nonbond, & diff --git a/src/input_cp2k_mm.F b/src/input_cp2k_mm.F index 94d8c19a83..5d3ca73999 100644 --- a/src/input_cp2k_mm.F +++ b/src/input_cp2k_mm.F @@ -288,21 +288,14 @@ CONTAINS CALL section_add_keyword(section,keyword,error=error) CALL keyword_release(keyword,error=error) - CALL keyword_create(keyword, name="NONBONDED",& + CALL keyword_create(keyword, name="DO_NONBONDED",& description="Controls the computation of all the real-sapce "//& "(short-range) nonbonded interactions. This also "//& "includes the real-space corrections for excluded "//& "or scaled 1-2, 1-3 and 1-4 interactions. When set "//& "to F, the neighborlists are not created and all "//& "interactions that depend on them are not computed.",& - usage="NONBONDED T",default_l_val=.TRUE.,lone_keyword_l_val=.TRUE.,& - error=error) - CALL section_add_keyword(section,keyword,error=error) - CALL keyword_release(keyword,error=error) - - CALL keyword_create(keyword, name="NONBONDED14",& - description="Controls the computation of the nonbonded-14 interactions.",& - usage="NONBONDED14 T",default_l_val=.TRUE.,lone_keyword_l_val=.TRUE.,& + usage="DO_NONBONDED T",default_l_val=.TRUE.,lone_keyword_l_val=.TRUE.,& error=error) CALL section_add_keyword(section,keyword,error=error) CALL keyword_release(keyword,error=error) diff --git a/src/qs_environment.F b/src/qs_environment.F index dc78fc998d..1d0d40ed34 100644 --- a/src/qs_environment.F +++ b/src/qs_environment.F @@ -735,9 +735,9 @@ CONTAINS CALL section_vals_val_get(se_section,"NEIGHBOR_LISTS%VERLET_SKIN",& r_val=verlet_skin,error=error) CALL fist_nonbond_env_create(se_nonbond_env, atomic_kind_set, & - nonbonded14=.FALSE., nonbonded=.TRUE., verlet_skin=verlet_skin, & - ewald_rcut=ewald_rcut, ei_scale14=0.0_dp, vdw_scale14=0.0_dp, & - scale_cutoff=.FALSE., error=error) + do_nonbonded=.TRUE., verlet_skin=verlet_skin, ewald_rcut=ewald_rcut, & + ei_scale14=0.0_dp, vdw_scale14=0.0_dp, scale_cutoff=.FALSE., & + error=error) ! Create and Setup NDDO multipole environment CALL nddo_mpole_setup(se_nddo_mpole, natom, error) CALL set_qs_env(qs_env,ewald_env=ewald_env, ewald_pw=ewald_pw,& diff --git a/tests/FE/regtest-3/Solv_alch_chng.inp b/tests/FE/regtest-3/Solv_alch_chng.inp index abeefe7e6e..cb213af9ff 100644 --- a/tests/FE/regtest-3/Solv_alch_chng.inp +++ b/tests/FE/regtest-3/Solv_alch_chng.inp @@ -161,8 +161,7 @@ METHOD FIST &MM &FORCEFIELD - NONBONDED F - NONBONDED14 F + DO_NONBONDED F PARM_FILE_NAME ser_s.pot parmtype CHM &SPLINE @@ -192,8 +191,7 @@ METHOD FIST &MM &FORCEFIELD - NONBONDED F - NONBONDED14 F + DO_NONBONDED F PARM_FILE_NAME ala_s.pot parmtype CHM &SPLINE diff --git a/tests/FE/regtest-3/Solv_alch_chng_res.inp b/tests/FE/regtest-3/Solv_alch_chng_res.inp index 5659d50491..455a708e21 100644 --- a/tests/FE/regtest-3/Solv_alch_chng_res.inp +++ b/tests/FE/regtest-3/Solv_alch_chng_res.inp @@ -161,8 +161,7 @@ METHOD FIST &MM &FORCEFIELD - NONBONDED F - NONBONDED14 F + DO_NONBONDED F PARM_FILE_NAME ser_s.pot parmtype CHM &SPLINE @@ -192,8 +191,7 @@ METHOD FIST &MM &FORCEFIELD - NONBONDED F - NONBONDED14 F + DO_NONBONDED F PARM_FILE_NAME ala_s.pot parmtype CHM &SPLINE diff --git a/tests/Fist/regtest-7/uo2_nvt_1.inp b/tests/Fist/regtest-7/uo2_nvt_1.inp index 86acb6bca8..c95442189a 100644 --- a/tests/Fist/regtest-7/uo2_nvt_1.inp +++ b/tests/Fist/regtest-7/uo2_nvt_1.inp @@ -3,8 +3,7 @@ METHOD Fist &MM &FORCEFIELD - NONBONDED F - NONBONDED14 F + DO_NONBONDED F &CHARGE ATOM U CHARGE 0.0 diff --git a/tests/Fist/regtest-7/uo2_nvt_2.inp b/tests/Fist/regtest-7/uo2_nvt_2.inp index ac2ccd21cf..439d6b471c 100644 --- a/tests/Fist/regtest-7/uo2_nvt_2.inp +++ b/tests/Fist/regtest-7/uo2_nvt_2.inp @@ -3,8 +3,7 @@ METHOD Fist &MM &FORCEFIELD - NONBONDED F - NONBONDED14 F + DO_NONBONDED F &CHARGE ATOM U CHARGE 0.0 diff --git a/tests/Fist/regtest-7/uo2_nvt_3.inp b/tests/Fist/regtest-7/uo2_nvt_3.inp index a4357fd3d6..2f12ab0a0f 100644 --- a/tests/Fist/regtest-7/uo2_nvt_3.inp +++ b/tests/Fist/regtest-7/uo2_nvt_3.inp @@ -3,8 +3,7 @@ METHOD Fist &MM &FORCEFIELD - NONBONDED F - NONBONDED14 F + DO_NONBONDED F &CHARGE ATOM U CHARGE 0.0 diff --git a/tests/Fist/regtest-7/uo2_nvt_4.inp b/tests/Fist/regtest-7/uo2_nvt_4.inp index ac0829903e..75ffb1c24f 100644 --- a/tests/Fist/regtest-7/uo2_nvt_4.inp +++ b/tests/Fist/regtest-7/uo2_nvt_4.inp @@ -3,8 +3,7 @@ METHOD Fist &MM &FORCEFIELD - NONBONDED F - NONBONDED14 F + DO_NONBONDED F &CHARGE ATOM U CHARGE 0.0 diff --git a/tests/Fist/regtest/deca_ala_intern.inp b/tests/Fist/regtest/deca_ala_intern.inp index bae8fe7f7c..971005f71d 100644 --- a/tests/Fist/regtest/deca_ala_intern.inp +++ b/tests/Fist/regtest/deca_ala_intern.inp @@ -3,8 +3,7 @@ METHOD FIST &MM &FORCEFIELD - NONBONDED F - NONBONDED14 F + DO_NONBONDED F parm_file_name ../sample_pot/deca_ala.pot parmtype CHM &END FORCEFIELD diff --git a/tests/Fist/regtest/water_intern.inp b/tests/Fist/regtest/water_intern.inp index 503ca7c30c..f7406a4eb8 100644 --- a/tests/Fist/regtest/water_intern.inp +++ b/tests/Fist/regtest/water_intern.inp @@ -13,8 +13,7 @@ ATOM HT CHARGE 0.4238 &END CHARGE - NONBONDED F - NONBONDED14 F + DO_NONBONDED F &END FORCEFIELD &POISSON &EWALD