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https://github.com/cp2k/cp2k.git
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xTB short range Coulomb: use special neighbor list (#2287)
this solves the electronic energy dependence on EPS_DEFAULT
This commit is contained in:
Juerg Hutter
GitHub
parent
fd7edf4dfb
commit
70ce0ff93c
23 changed files with 144 additions and 94 deletions
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@ -805,6 +805,15 @@ CONTAINS
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CALL section_add_keyword(print_key, keyword)
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CALL keyword_release(keyword)
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CALL keyword_create(keyword, __LOCATION__, &
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name="sab_xtbe", &
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description="Activates the printing of the xTB sr-Coulomb "// &
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"neighbor lists ", &
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default_l_val=.FALSE., &
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lone_keyword_l_val=.TRUE.)
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CALL section_add_keyword(print_key, keyword)
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CALL keyword_release(keyword)
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CALL keyword_create(keyword, __LOCATION__, &
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name="sab_core", &
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description="Activates the printing of core interaction "// &
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@ -420,13 +420,13 @@ CONTAINS
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CALL keyword_create(keyword, __LOCATION__, name="COULOMB_SR_CUT", &
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description="Maximum range of short range part of Coulomb interaction.", &
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usage="COULOMB_SR_CUT 20.0 ", repeats=.FALSE., &
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n_var=1, default_r_val=12.0_dp)
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n_var=1, default_r_val=20.0_dp)
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CALL section_add_keyword(section, keyword)
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CALL keyword_release(keyword)
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CALL keyword_create(keyword, __LOCATION__, name="COULOMB_SR_EPS", &
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description="Cutoff for short range part of Coulomb interaction.", &
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usage="COULOMB_SR_EPS 1.R-3 ", repeats=.FALSE., &
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usage="COULOMB_SR_EPS 1.E-3 ", repeats=.FALSE., &
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n_var=1, default_r_val=1.0E-03_dp)
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CALL section_add_keyword(section, keyword)
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CALL keyword_release(keyword)
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@ -992,11 +992,11 @@ CONTAINS
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qs_kind => qs_kind_set(ikind)
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IF (qs_kind%xtb_parameter%defined) THEN
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CALL get_qs_kind(qs_kind, basis_set=tmp_basis_set)
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CALL get_gto_basis_set(tmp_basis_set, kind_radius=rcut)
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IF (xtb_control%old_coulomb_damping) THEN
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CALL get_gto_basis_set(tmp_basis_set, kind_radius=rcut)
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qs_kind%xtb_parameter%rcut = rcut
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ELSE
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rcut = MIN(rcut, xtb_control%coulomb_sr_cut)
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rcut = xtb_control%coulomb_sr_cut
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fxx = 2.0_dp*xtb_control%coulomb_sr_eps*qs_kind%xtb_parameter%eta**2
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fxx = 0.80_dp*(1.0_dp/fxx)**0.3333_dp
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qs_kind%xtb_parameter%rcut = MIN(rcut, fxx)
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@ -361,6 +361,7 @@ CONTAINS
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!> \param sap_oce ...
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!> \param sab_lrc ...
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!> \param sab_se ...
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!> \param sab_xtbe ...
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!> \param sab_tbe ...
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!> \param sab_core ...
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!> \param sab_xb ...
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@ -494,9 +495,9 @@ CONTAINS
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!> \version 1.0
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! **************************************************************************************************
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SUBROUTINE get_qs_env(qs_env, atomic_kind_set, qs_kind_set, cell, super_cell, cell_ref, use_ref_cell, kpoints, &
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dft_control, mos, sab_orb, &
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sab_all, qmmm, qmmm_periodic, sac_ae, sac_ppl, sac_lri, sap_ppnl, sab_vdw, sab_scp, sap_oce, sab_lrc, &
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sab_se, sab_tbe, sab_core, sab_xb, sab_xtb_nonbond, sab_almo, sab_kp, particle_set, energy, force, &
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dft_control, mos, sab_orb, sab_all, qmmm, qmmm_periodic, sac_ae, sac_ppl, sac_lri, &
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sap_ppnl, sab_vdw, sab_scp, sap_oce, sab_lrc, sab_se, sab_xtbe, sab_tbe, sab_core, &
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sab_xb, sab_xtb_nonbond, sab_almo, sab_kp, particle_set, energy, force, &
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matrix_h, matrix_ks, matrix_ks_im, matrix_vxc, run_rtp, rtp, &
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matrix_h_kp, matrix_ks_kp, matrix_vxc_kp, kinetic_kp, matrix_s_kp, matrix_w_kp, matrix_s_RI_aux_kp, &
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matrix_s, matrix_s_RI_aux, matrix_w, &
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@ -534,8 +535,8 @@ CONTAINS
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OPTIONAL, POINTER :: sab_orb, sab_all
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LOGICAL, OPTIONAL :: qmmm, qmmm_periodic
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TYPE(neighbor_list_set_p_type), DIMENSION(:), OPTIONAL, POINTER :: sac_ae, sac_ppl, sac_lri, &
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sap_ppnl, sab_vdw, sab_scp, sap_oce, sab_lrc, sab_se, sab_tbe, sab_core, sab_xb, &
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sab_xtb_nonbond, sab_almo, sab_kp
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sap_ppnl, sab_vdw, sab_scp, sap_oce, sab_lrc, sab_se, sab_xtbe, sab_tbe, sab_core, &
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sab_xb, sab_xtb_nonbond, sab_almo, sab_kp
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TYPE(particle_type), DIMENSION(:), OPTIONAL, &
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POINTER :: particle_set
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TYPE(qs_energy_type), OPTIONAL, POINTER :: energy
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@ -800,6 +801,7 @@ CONTAINS
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sab_se=sab_se, &
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sab_lrc=sab_lrc, &
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sab_tbe=sab_tbe, &
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sab_xtbe=sab_xtbe, &
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sab_core=sab_core, &
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sab_xb=sab_xb, &
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sab_xtb_nonbond=sab_xtb_nonbond, &
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@ -183,6 +183,7 @@ MODULE qs_ks_types
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sab_vdw => Null(), &
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sab_scp => Null(), &
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sab_tbe => Null(), &
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sab_xtbe => Null(), &
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sab_core => Null(), &
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sab_xb => Null(), &
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sab_xtb_nonbond => Null(), &
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@ -275,6 +276,7 @@ CONTAINS
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!> \param sap_oce ...
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!> \param sab_lrc ...
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!> \param sab_se ...
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!> \param sab_xtbe ...
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!> \param sab_tbe ...
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!> \param sab_core ...
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!> \param sab_xb ...
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@ -328,7 +330,7 @@ CONTAINS
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vppl, rho_core, rho_nlcc, rho_nlcc_g, vee, &
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neighbor_list_id, &
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sab_orb, sab_all, sac_ae, sac_ppl, sac_lri, sap_ppnl, sap_oce, sab_lrc, &
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sab_se, sab_tbe, sab_core, sab_xb, sab_xtb_nonbond, sab_vdw, sab_scp, sab_almo, sab_kp, &
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sab_se, sab_xtbe, sab_tbe, sab_core, sab_xb, sab_xtb_nonbond, sab_vdw, sab_scp, sab_almo, sab_kp, &
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task_list, task_list_soft, &
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kpoints, do_kpoints, &
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atomic_kind_set, qs_kind_set, cell, cell_ref, use_ref_cell, &
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@ -352,8 +354,8 @@ CONTAINS
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TYPE(pw_p_type), OPTIONAL, POINTER :: vppl, rho_core, rho_nlcc, rho_nlcc_g, vee
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INTEGER, OPTIONAL :: neighbor_list_id
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TYPE(neighbor_list_set_p_type), DIMENSION(:), OPTIONAL, POINTER :: sab_orb, sab_all, sac_ae, &
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sac_ppl, sac_lri, sap_ppnl, sap_oce, sab_lrc, sab_se, sab_tbe, sab_core, sab_xb, &
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sab_xtb_nonbond, sab_vdw, sab_scp, sab_almo, sab_kp
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sac_ppl, sac_lri, sap_ppnl, sap_oce, sab_lrc, sab_se, sab_xtbe, sab_tbe, sab_core, &
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sab_xb, sab_xtb_nonbond, sab_vdw, sab_scp, sab_almo, sab_kp
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TYPE(task_list_type), OPTIONAL, POINTER :: task_list, task_list_soft
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TYPE(kpoint_type), OPTIONAL, POINTER :: kpoints
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LOGICAL, OPTIONAL :: do_kpoints
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@ -438,6 +440,7 @@ CONTAINS
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IF (PRESENT(sab_se)) sab_se => ks_env%sab_se
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IF (PRESENT(sab_lrc)) sab_lrc => ks_env%sab_lrc
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IF (PRESENT(sab_tbe)) sab_tbe => ks_env%sab_tbe
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IF (PRESENT(sab_xtbe)) sab_xtbe => ks_env%sab_xtbe
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IF (PRESENT(sab_core)) sab_core => ks_env%sab_core
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IF (PRESENT(sab_xb)) sab_xb => ks_env%sab_xb
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IF (PRESENT(sab_xtb_nonbond)) sab_xtb_nonbond => ks_env%sab_xtb_nonbond
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@ -524,6 +527,7 @@ CONTAINS
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!> \param sap_oce ...
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!> \param sab_lrc ...
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!> \param sab_se ...
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!> \param sab_xtbe ...
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!> \param sab_tbe ...
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!> \param sab_core ...
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!> \param sab_xb ...
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@ -554,7 +558,7 @@ CONTAINS
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neighbor_list_id, &
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kpoints, &
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sab_orb, sab_all, sac_ae, sac_ppl, sac_lri, sap_ppnl, sap_oce, sab_lrc, &
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sab_se, sab_tbe, sab_core, sab_xb, sab_xtb_nonbond, sab_vdw, sab_scp, sab_almo, sab_kp, &
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sab_se, sab_xtbe, sab_tbe, sab_core, sab_xb, sab_xtb_nonbond, sab_vdw, sab_scp, sab_almo, sab_kp, &
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task_list, task_list_soft, &
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subsys, dft_control, dbcsr_dist, distribution_2d, pw_env, &
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para_env, blacs_env)
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@ -574,8 +578,8 @@ CONTAINS
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INTEGER, OPTIONAL :: neighbor_list_id
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TYPE(kpoint_type), OPTIONAL, POINTER :: kpoints
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TYPE(neighbor_list_set_p_type), DIMENSION(:), OPTIONAL, POINTER :: sab_orb, sab_all, sac_ae, &
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sac_ppl, sac_lri, sap_ppnl, sap_oce, sab_lrc, sab_se, sab_tbe, sab_core, sab_xb, &
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sab_xtb_nonbond, sab_vdw, sab_scp, sab_almo, sab_kp
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sac_ppl, sac_lri, sap_ppnl, sap_oce, sab_lrc, sab_se, sab_xtbe, sab_tbe, sab_core, &
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sab_xb, sab_xtb_nonbond, sab_vdw, sab_scp, sab_almo, sab_kp
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TYPE(task_list_type), OPTIONAL, POINTER :: task_list, task_list_soft
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TYPE(qs_subsys_type), OPTIONAL, POINTER :: subsys
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TYPE(dft_control_type), OPTIONAL, POINTER :: dft_control
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@ -639,6 +643,7 @@ CONTAINS
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IF (PRESENT(sab_se)) ks_env%sab_se => sab_se
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IF (PRESENT(sab_lrc)) ks_env%sab_lrc => sab_lrc
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IF (PRESENT(sab_tbe)) ks_env%sab_tbe => sab_tbe
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IF (PRESENT(sab_xtbe)) ks_env%sab_xtbe => sab_xtbe
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IF (PRESENT(sab_core)) ks_env%sab_core => sab_core
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IF (PRESENT(sab_xb)) ks_env%sab_xb => sab_xb
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IF (PRESENT(sab_xtb_nonbond)) ks_env%sab_xtb_nonbond => sab_xtb_nonbond
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@ -767,6 +772,7 @@ CONTAINS
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CALL release_neighbor_list_sets(ks_env%sab_vdw)
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CALL release_neighbor_list_sets(ks_env%sab_scp)
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CALL release_neighbor_list_sets(ks_env%sab_tbe)
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CALL release_neighbor_list_sets(ks_env%sab_xtbe)
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CALL release_neighbor_list_sets(ks_env%sab_core)
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CALL release_neighbor_list_sets(ks_env%sab_xb)
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CALL release_neighbor_list_sets(ks_env%sab_xtb_nonbond)
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@ -856,6 +862,7 @@ CONTAINS
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CALL release_neighbor_list_sets(ks_env%sab_vdw)
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CALL release_neighbor_list_sets(ks_env%sab_scp)
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CALL release_neighbor_list_sets(ks_env%sab_tbe)
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CALL release_neighbor_list_sets(ks_env%sab_xtbe)
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CALL release_neighbor_list_sets(ks_env%sab_core)
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CALL release_neighbor_list_sets(ks_env%sab_xb)
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CALL release_neighbor_list_sets(ks_env%sab_xtb_nonbond)
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@ -95,6 +95,8 @@ MODULE qs_neighbor_lists
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subcell_type
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USE util, ONLY: locate,&
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sort
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USE xtb_types, ONLY: get_xtb_atom_param,&
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xtb_atom_type
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#include "./base/base_uses.f90"
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IMPLICIT NONE
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@ -327,7 +329,8 @@ CONTAINS
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TYPE(molecule_type), DIMENSION(:), POINTER :: molecule_set
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TYPE(neighbor_list_set_p_type), DIMENSION(:), POINTER :: saa_list, sab_all, sab_almo, &
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sab_cn, sab_core, sab_gcp, sab_kp, sab_lrc, sab_orb, sab_scp, sab_se, sab_tbe, sab_vdw, &
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sab_xb, sab_xtb_nonbond, sac_ae, sac_lri, sac_ppl, sap_oce, sap_ppnl, soa_list, soo_list
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sab_xb, sab_xtb_nonbond, sab_xtbe, sac_ae, sac_lri, sac_ppl, sap_oce, sap_ppnl, soa_list, &
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soo_list
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TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
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TYPE(paw_proj_set_type), POINTER :: paw_proj
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TYPE(qs_dftb_atom_type), POINTER :: dftb_atom
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@ -337,6 +340,7 @@ CONTAINS
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TYPE(qs_ks_env_type), POINTER :: ks_env
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TYPE(section_vals_type), POINTER :: hfx_sections, neighbor_list_section
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TYPE(sgp_potential_type), POINTER :: sgp_potential
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TYPE(xtb_atom_type), POINTER :: xtb_atom
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CALL timeset(routineN, handle)
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NULLIFY (logger)
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@ -355,6 +359,7 @@ CONTAINS
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NULLIFY (sab_se)
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NULLIFY (sab_lrc)
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NULLIFY (sab_tbe)
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NULLIFY (sab_xtbe)
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NULLIFY (sab_core)
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NULLIFY (sab_xb)
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NULLIFY (sab_xtb_nonbond)
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@ -396,6 +401,7 @@ CONTAINS
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sab_se=sab_se, &
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sab_lrc=sab_lrc, &
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sab_tbe=sab_tbe, &
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sab_xtbe=sab_xtbe, &
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sab_core=sab_core, &
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sab_xb=sab_xb, &
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sab_xtb_nonbond=sab_xtb_nonbond, &
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@ -757,6 +763,16 @@ CONTAINS
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subcells=subcells, nlname="sab_tbe")
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CALL set_ks_env(ks_env=ks_env, sab_tbe=sab_tbe)
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END IF
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! SR part of Coulomb interaction
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DO ikind = 1, nkind
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CALL get_qs_kind(qs_kind_set(ikind), xtb_parameter=xtb_atom)
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CALL get_xtb_atom_param(xtb_parameter=xtb_atom, rcut=c_radius(ikind))
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END DO
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default_present = .TRUE.
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CALL pair_radius_setup(default_present, default_present, c_radius, c_radius, pair_radius)
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CALL build_neighbor_lists(sab_xtbe, particle_set, atom2d, cell, pair_radius, &
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subcells=subcells, nlname="sab_xtbe")
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CALL set_ks_env(ks_env=ks_env, sab_xtbe=sab_xtbe)
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! XB list
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ALLOCATE (xb1_atom(nkind), xb2_atom(nkind))
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c_radius = 0.5_dp*dft_control%qs_control%xtb_control%xb_radius
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@ -11,8 +11,6 @@ MODULE qs_tddfpt2_stda_types
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USE atomic_kind_types, ONLY: atomic_kind_type,&
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get_atomic_kind
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USE basis_set_types, ONLY: get_gto_basis_set,&
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gto_basis_set_type
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USE cp_control_types, ONLY: dft_control_type,&
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stda_control_type
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USE cp_log_handling, ONLY: cp_get_default_logger,&
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@ -25,8 +23,7 @@ MODULE qs_tddfpt2_stda_types
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USE physcon, ONLY: evolt
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USE qs_environment_types, ONLY: get_qs_env,&
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qs_environment_type
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USE qs_kind_types, ONLY: get_qs_kind,&
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qs_kind_type
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USE qs_kind_types, ONLY: qs_kind_type
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#include "./base/base_uses.f90"
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IMPLICIT NONE
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@ -130,9 +127,6 @@ CONTAINS
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TYPE(atomic_kind_type), POINTER :: atomic_kind
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TYPE(cp_logger_type), POINTER :: logger
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TYPE(dft_control_type), POINTER :: dft_control
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TYPE(gto_basis_set_type), POINTER :: tmp_basis_set
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TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
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TYPE(qs_kind_type), POINTER :: qs_kind
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TYPE(section_vals_type), POINTER :: tddfpt_print_section
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TYPE(stda_kind_type), POINTER :: kind_param
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@ -141,10 +135,9 @@ CONTAINS
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CPASSERT(ASSOCIATED(stda_kernel%kind_param_set))
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NULLIFY (atomic_kind_set, qs_kind_set) !get element symbol and atomic number
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CALL get_qs_env(qs_env, dft_control=dft_control, &
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atomic_kind_set=atomic_kind_set, qs_kind_set=qs_kind_set)
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nkind = SIZE(qs_kind_set)
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NULLIFY (atomic_kind_set)
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CALL get_qs_env(qs_env, dft_control=dft_control, atomic_kind_set=atomic_kind_set)
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nkind = SIZE(atomic_kind_set)
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NULLIFY (tddfpt_print_section)
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tddfpt_print_section => section_vals_get_subs_vals(qs_env%input, "PROPERTIES%TDDFPT%PRINT")
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@ -197,13 +190,10 @@ CONTAINS
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stda_kernel%kind_param_set(ikind)%kind_param%hardness_param = &
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hardness(stda_kernel%kind_param_set(ikind)%kind_param%z)*2.0_dp/evolt
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! rcut parameter
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qs_kind => qs_kind_set(ikind)
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CALL get_qs_kind(qs_kind, basis_set=tmp_basis_set)
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CALL get_gto_basis_set(tmp_basis_set, kind_radius=rcut)
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eta = stda_kernel%kind_param_set(ikind)%kind_param%hardness_param
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fxx = 2.0_dp*eta**2*stda_control%coulomb_sr_eps
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fxx = 0.5_dp*(1.0_dp/fxx)**0.33333_dp
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rcut = MIN(rcut, stda_control%coulomb_sr_cut)
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rcut = stda_control%coulomb_sr_cut
|
||||
stda_kernel%kind_param_set(ikind)%kind_param%rcut = MIN(rcut, fxx)
|
||||
END DO
|
||||
|
||||
|
|
|
|||
|
|
@ -180,8 +180,9 @@ CONTAINS
|
|||
|
||||
CALL get_qs_env(qs_env=qs_env, natom=natom)
|
||||
dbcsr_dist => sub_env%dbcsr_dist
|
||||
! Using the overlap list here can have a considerable effect on the number of
|
||||
! terms calculated. This makes gamma also dependent on EPS_DEFAULT -> Overlap
|
||||
n_list => sub_env%sab_orb
|
||||
CALL get_qs_env(qs_env=qs_env, dbcsr_dist=dbcsr_dist, sab_orb=n_list)
|
||||
|
||||
IF (PRESENT(ndim)) THEN
|
||||
nmat = ndim
|
||||
|
|
|
|||
|
|
@ -22,7 +22,8 @@ MODULE xtb_coulomb
|
|||
USE cell_types, ONLY: cell_type,&
|
||||
get_cell,&
|
||||
pbc
|
||||
USE cp_control_types, ONLY: dft_control_type
|
||||
USE cp_control_types, ONLY: dft_control_type,&
|
||||
xtb_control_type
|
||||
USE cp_para_types, ONLY: cp_para_env_type
|
||||
USE dbcsr_api, ONLY: dbcsr_add,&
|
||||
dbcsr_get_block_p,&
|
||||
|
|
@ -153,6 +154,7 @@ CONTAINS
|
|||
TYPE(sap_int_type), DIMENSION(:), POINTER :: sap_int
|
||||
TYPE(virial_type), POINTER :: virial
|
||||
TYPE(xtb_atom_type), POINTER :: xtb_atom_a, xtb_atom_b, xtb_kind
|
||||
TYPE(xtb_control_type), POINTER :: xtb_control
|
||||
|
||||
CALL timeset(routineN, handle)
|
||||
|
||||
|
|
@ -166,6 +168,8 @@ CONTAINS
|
|||
atprop=atprop, &
|
||||
dft_control=dft_control)
|
||||
|
||||
xtb_control => dft_control%qs_control%xtb_control
|
||||
|
||||
use_virial = .FALSE.
|
||||
IF (calculate_forces) THEN
|
||||
use_virial = virial%pv_availability .AND. (.NOT. virial%pv_numer)
|
||||
|
|
@ -195,10 +199,14 @@ CONTAINS
|
|||
gmcharge = 0._dp
|
||||
|
||||
! short range contribution (gamma)
|
||||
! loop over all atom pairs with a non-zero overlap (sab_orb)
|
||||
kg = dft_control%qs_control%xtb_control%kg
|
||||
! loop over all atom pairs (sab_xtbe)
|
||||
kg = xtb_control%kg
|
||||
NULLIFY (n_list)
|
||||
CALL get_qs_env(qs_env=qs_env, sab_orb=n_list)
|
||||
IF (xtb_control%old_coulomb_damping) THEN
|
||||
CALL get_qs_env(qs_env=qs_env, sab_orb=n_list)
|
||||
ELSE
|
||||
CALL get_qs_env(qs_env=qs_env, sab_xtbe=n_list)
|
||||
END IF
|
||||
CALL neighbor_list_iterator_create(nl_iterator, n_list)
|
||||
DO WHILE (neighbor_list_iterate(nl_iterator) == 0)
|
||||
CALL get_iterator_info(nl_iterator, ikind=ikind, jkind=jkind, &
|
||||
|
|
@ -255,8 +263,8 @@ CONTAINS
|
|||
|
||||
! 1/R contribution
|
||||
|
||||
IF (dft_control%qs_control%xtb_control%coulomb_lr) THEN
|
||||
do_ewald = dft_control%qs_control%xtb_control%do_ewald
|
||||
IF (xtb_control%coulomb_lr) THEN
|
||||
do_ewald = xtb_control%do_ewald
|
||||
IF (do_ewald) THEN
|
||||
! Ewald sum
|
||||
NULLIFY (ewald_env, ewald_pw)
|
||||
|
|
@ -312,7 +320,7 @@ CONTAINS
|
|||
CALL mp_sum(gmcharge(:, 1), para_env%group)
|
||||
CALL mp_sum(gchrg(:, :, 1), para_env%group)
|
||||
|
||||
IF (dft_control%qs_control%xtb_control%coulomb_lr) THEN
|
||||
IF (xtb_control%coulomb_lr) THEN
|
||||
IF (do_ewald) THEN
|
||||
! add self charge interaction and background charge contribution
|
||||
gmcharge(:, 1) = gmcharge(:, 1) - 2._dp*alpha*oorootpi*mcharge(:)
|
||||
|
|
@ -633,7 +641,7 @@ CONTAINS
|
|||
END IF
|
||||
END IF
|
||||
|
||||
IF (dft_control%qs_control%xtb_control%tb3_interaction) THEN
|
||||
IF (xtb_control%tb3_interaction) THEN
|
||||
CALL get_qs_env(qs_env, nkind=nkind)
|
||||
ALLOCATE (zeffk(nkind), xgamma(nkind))
|
||||
DO ikind = 1, nkind
|
||||
|
|
|
|||
|
|
@ -16,7 +16,8 @@ MODULE xtb_ehess
|
|||
USE cell_types, ONLY: cell_type,&
|
||||
get_cell,&
|
||||
pbc
|
||||
USE cp_control_types, ONLY: dft_control_type
|
||||
USE cp_control_types, ONLY: dft_control_type,&
|
||||
xtb_control_type
|
||||
USE cp_para_types, ONLY: cp_para_env_type
|
||||
USE dbcsr_api, ONLY: dbcsr_get_block_p,&
|
||||
dbcsr_iterator_blocks_left,&
|
||||
|
|
@ -115,6 +116,7 @@ CONTAINS
|
|||
TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
|
||||
TYPE(virial_type), POINTER :: virial
|
||||
TYPE(xtb_atom_type), POINTER :: xtb_atom_a, xtb_atom_b, xtb_kind
|
||||
TYPE(xtb_control_type), POINTER :: xtb_control
|
||||
|
||||
CALL timeset(routineN, handle)
|
||||
|
||||
|
|
@ -125,6 +127,8 @@ CONTAINS
|
|||
cell=cell, &
|
||||
dft_control=dft_control)
|
||||
|
||||
xtb_control => dft_control%qs_control%xtb_control
|
||||
|
||||
IF (dft_control%nimages /= 1) THEN
|
||||
CPABORT("No kpoints allowed in xTB response calculation")
|
||||
END IF
|
||||
|
|
@ -137,10 +141,14 @@ CONTAINS
|
|||
gmcharge = 0._dp
|
||||
|
||||
! short range contribution (gamma)
|
||||
! loop over all atom pairs with a non-zero overlap (sab_orb)
|
||||
kg = dft_control%qs_control%xtb_control%kg
|
||||
! loop over all atom pairs (sab_xtbe)
|
||||
kg = xtb_control%kg
|
||||
NULLIFY (n_list)
|
||||
CALL get_qs_env(qs_env=qs_env, sab_orb=n_list)
|
||||
IF (xtb_control%old_coulomb_damping) THEN
|
||||
CALL get_qs_env(qs_env=qs_env, sab_orb=n_list)
|
||||
ELSE
|
||||
CALL get_qs_env(qs_env=qs_env, sab_xtbe=n_list)
|
||||
END IF
|
||||
CALL neighbor_list_iterator_create(nl_iterator, n_list)
|
||||
DO WHILE (neighbor_list_iterate(nl_iterator) == 0)
|
||||
CALL get_iterator_info(nl_iterator, ikind=ikind, jkind=jkind, &
|
||||
|
|
@ -171,8 +179,8 @@ CONTAINS
|
|||
|
||||
! 1/R contribution
|
||||
|
||||
IF (dft_control%qs_control%xtb_control%coulomb_lr) THEN
|
||||
do_ewald = dft_control%qs_control%xtb_control%do_ewald
|
||||
IF (xtb_control%coulomb_lr) THEN
|
||||
do_ewald = xtb_control%do_ewald
|
||||
IF (do_ewald) THEN
|
||||
! Ewald sum
|
||||
NULLIFY (ewald_env, ewald_pw)
|
||||
|
|
@ -222,7 +230,7 @@ CONTAINS
|
|||
CALL mp_sum(gmcharge(:, 1), para_env%group)
|
||||
CALL mp_sum(gchrg(:, :, 1), para_env%group)
|
||||
|
||||
IF (dft_control%qs_control%xtb_control%coulomb_lr) THEN
|
||||
IF (xtb_control%coulomb_lr) THEN
|
||||
IF (do_ewald) THEN
|
||||
! add self charge interaction and background charge contribution
|
||||
gmcharge(:, 1) = gmcharge(:, 1) - 2._dp*alpha*oorootpi*mcharge1(:)
|
||||
|
|
@ -272,7 +280,7 @@ CONTAINS
|
|||
END DO
|
||||
CALL dbcsr_iterator_stop(iter)
|
||||
|
||||
IF (dft_control%qs_control%xtb_control%tb3_interaction) THEN
|
||||
IF (xtb_control%tb3_interaction) THEN
|
||||
CALL get_qs_env(qs_env, nkind=nkind)
|
||||
ALLOCATE (xgamma(nkind))
|
||||
DO ikind = 1, nkind
|
||||
|
|
|
|||
|
|
@ -16,7 +16,8 @@ MODULE xtb_ehess_force
|
|||
USE cell_types, ONLY: cell_type,&
|
||||
get_cell,&
|
||||
pbc
|
||||
USE cp_control_types, ONLY: dft_control_type
|
||||
USE cp_control_types, ONLY: dft_control_type,&
|
||||
xtb_control_type
|
||||
USE cp_log_handling, ONLY: cp_get_default_logger,&
|
||||
cp_logger_get_default_unit_nr,&
|
||||
cp_logger_type
|
||||
|
|
@ -134,6 +135,7 @@ CONTAINS
|
|||
TYPE(qs_rho_type), POINTER :: rho
|
||||
TYPE(virial_type), POINTER :: virial
|
||||
TYPE(xtb_atom_type), POINTER :: xtb_atom_a, xtb_atom_b, xtb_kind
|
||||
TYPE(xtb_control_type), POINTER :: xtb_control
|
||||
|
||||
CALL timeset(routineN, handle)
|
||||
|
||||
|
|
@ -156,6 +158,8 @@ CONTAINS
|
|||
atprop=atprop, &
|
||||
dft_control=dft_control)
|
||||
|
||||
xtb_control => dft_control%qs_control%xtb_control
|
||||
|
||||
calculate_forces = .TRUE.
|
||||
just_energy = .FALSE.
|
||||
use_virial = .FALSE.
|
||||
|
|
@ -176,10 +180,14 @@ CONTAINS
|
|||
gmcharge1 = 0._dp
|
||||
|
||||
! short range contribution (gamma)
|
||||
! loop over all atom pairs with a non-zero overlap (sab_orb)
|
||||
kg = dft_control%qs_control%xtb_control%kg
|
||||
! loop over all atom pairs (sab_xtbe)
|
||||
kg = xtb_control%kg
|
||||
NULLIFY (n_list)
|
||||
CALL get_qs_env(qs_env=qs_env, sab_orb=n_list)
|
||||
IF (xtb_control%old_coulomb_damping) THEN
|
||||
CALL get_qs_env(qs_env=qs_env, sab_orb=n_list)
|
||||
ELSE
|
||||
CALL get_qs_env(qs_env=qs_env, sab_xtbe=n_list)
|
||||
END IF
|
||||
CALL neighbor_list_iterator_create(nl_iterator, n_list)
|
||||
DO WHILE (neighbor_list_iterate(nl_iterator) == 0)
|
||||
CALL get_iterator_info(nl_iterator, ikind=ikind, jkind=jkind, &
|
||||
|
|
@ -227,8 +235,8 @@ CONTAINS
|
|||
|
||||
! 1/R contribution
|
||||
|
||||
IF (dft_control%qs_control%xtb_control%coulomb_lr) THEN
|
||||
do_ewald = dft_control%qs_control%xtb_control%do_ewald
|
||||
IF (xtb_control%coulomb_lr) THEN
|
||||
do_ewald = xtb_control%do_ewald
|
||||
IF (do_ewald) THEN
|
||||
! Ewald sum
|
||||
NULLIFY (ewald_env, ewald_pw)
|
||||
|
|
@ -290,7 +298,7 @@ CONTAINS
|
|||
CALL mp_sum(gmcharge1(:, 1), para_env%group)
|
||||
CALL mp_sum(gchrg1(:, :, 1), para_env%group)
|
||||
|
||||
IF (dft_control%qs_control%xtb_control%coulomb_lr) THEN
|
||||
IF (xtb_control%coulomb_lr) THEN
|
||||
IF (do_ewald) THEN
|
||||
! add self charge interaction and background charge contribution
|
||||
gmcharge0(:, 1) = gmcharge0(:, 1) - 2._dp*alpha*oorootpi*mcharge0(:)
|
||||
|
|
@ -411,7 +419,7 @@ CONTAINS
|
|||
IF (iounit > 0) WRITE (iounit, "(T3,A,T33,3F16.8)") "DEBUG:: Pz*H[P]*dS ", fodeb
|
||||
END IF
|
||||
|
||||
IF (dft_control%qs_control%xtb_control%tb3_interaction) THEN
|
||||
IF (xtb_control%tb3_interaction) THEN
|
||||
CALL get_qs_env(qs_env, nkind=nkind)
|
||||
ALLOCATE (xgamma(nkind))
|
||||
DO ikind = 1, nkind
|
||||
|
|
|
|||
|
|
@ -1,4 +1,4 @@
|
|||
RI_RPA_grad_MP2_H2O.inp 11 4e-08 -16.994626142112192
|
||||
RI_RPA_grad_MP2_H2O.inp 11 5e-08 -16.994626142112192
|
||||
RI_RPA_grad_MP2_CH3.inp 11 7e-08 -7.515645339785070
|
||||
RI_RPA_grad_MP2_H2O_HF_PBE.inp 11 6e-08 -17.057888508919117
|
||||
RI_RPA_grad_MP2_H2O_HF_PBE_ADMM.inp 11 1e-07 -17.066276945129722
|
||||
|
|
|
|||
|
|
@ -36,6 +36,7 @@
|
|||
METHOD XTB
|
||||
&XTB
|
||||
DO_EWALD T
|
||||
CHECK_ATOMIC_CHARGES F
|
||||
&END XTB
|
||||
&END QS
|
||||
&POISSON
|
||||
|
|
|
|||
|
|
@ -14,5 +14,5 @@ h2o_f07.inp 1 1.0E-12
|
|||
h2o_f08a.inp 1 1.0E-12 -17.23033252463928
|
||||
h2o_f08b.inp 1 1.0E-12 -17.23207360292983
|
||||
CH2O_stda-xtb-s_virtual_shift.inp 37 1.0E-06 0.779158E-01
|
||||
water_xTB_virtual_shift.inp 37 1.0E-06 0.236248E+00
|
||||
water_xTB_virtual_shift.inp 37 1.0E-06 0.236164E+00
|
||||
#EOF
|
||||
|
|
|
|||
|
|
@ -17,6 +17,6 @@ H2O_tddfpt_stda-pbe0-s.inp 37 1.0E-05
|
|||
H2O_tddfpt_stda-pbe0-t.inp 37 1.0E-05 0.633489E+00
|
||||
H2O_tddfpt_stda-s-1.inp 37 1.0E-05 0.173021E+00
|
||||
NO_tddfpt_stda-s-1.inp 37 1.0E-05 0.375613E+00
|
||||
water_xTB.inp 37 2.0E-05 0.126001E+00
|
||||
water_xTBi_NTO.inp 37 2.0E-05 0.126001E+00
|
||||
water_xTB.inp 37 2.0E-05 0.125917E+00
|
||||
water_xTBi_NTO.inp 37 2.0E-05 0.125917E+00
|
||||
#EOF
|
||||
|
|
|
|||
|
|
@ -10,9 +10,9 @@ ch2o_smear.inp 1 1.0E-12 -7.19650182
|
|||
tmol.inp 1 1.0E-12 -41.90845660778482
|
||||
h2.inp 1 1.0E-12 -1.03458223634251
|
||||
h2_kab.inp 1 1.0E-12 -0.99816707611986
|
||||
h2o-md.inp 1 1.0E-12 -185.14802701162756
|
||||
h2o_str.inp 1 1.0E-12 -5.76544426551662
|
||||
h2o-atprop.inp 1 1.0E-10 -185.16704903931230
|
||||
h2o-md.inp 1 1.0E-12 -185.14385714384289
|
||||
h2o_str.inp 1 1.0E-12 -5.76524673249110
|
||||
h2o-atprop.inp 1 1.0E-10 -185.16262201741714
|
||||
h2o-atprop0.inp 1 1.0E-12 -187.45499307089042
|
||||
si_geo.inp 1 1.0E-12 -14.51194886943525
|
||||
si_kp.inp 1 1.0E-12 -14.73191413260763
|
||||
|
|
|
|||
|
|
@ -4,18 +4,18 @@
|
|||
# 1 compares the last total energy in the file
|
||||
# for details see cp2k/tools/do_regtest
|
||||
# test mulliken constraints
|
||||
H2O-field-gopt.inp 1 3e-11 -5.76960964769063
|
||||
H2O-field-gopt-lsd.inp 1 4e-12 -5.76960970095199
|
||||
H2O-field-gopt.inp 1 3e-11 -5.76970795619747
|
||||
H2O-field-gopt-lsd.inp 1 4e-12 -5.76970797174834
|
||||
H2O-field.inp 0 4e-13
|
||||
H2O-field-lsd.inp 1 4e-14 -5.76948986131183
|
||||
HF-field.inp 1 1e-12 -5.62817044142137
|
||||
HF-field-gopt.inp 1 5e-09 -5.66333179696722
|
||||
H2O-field-lsd.inp 1 4e-14 -5.76959233315201
|
||||
HF-field.inp 1 1e-12 -5.62813329327978
|
||||
HF-field-gopt.inp 1 5e-09 -5.66367831097363
|
||||
HF-field-debug.inp 0 1e-12
|
||||
HF-dfilter-debug.inp 0 1e-12
|
||||
HF-dfield-gopt.inp 1 1e-09 -5.66113975858277
|
||||
HF-dfield.inp 1 1e-12 -5.66099020966660
|
||||
HF-dfield-gopt.inp 1 1e-09 -5.66065888870620
|
||||
HF-dfield.inp 1 1e-12 -5.66052242442153
|
||||
HF-dfield-debug.inp 0 1e-12
|
||||
HF-loc-field.inp 1 1e-12 -5.65286303322644
|
||||
HF-loc-field-gopt.inp 1 5e-09 -5.67065466488875
|
||||
HF-loc-field-gopt.inp 1 5e-09 -5.67004654243380
|
||||
HF-loc-field-debug.inp 0 1e-12
|
||||
#EOF
|
||||
|
|
|
|||
|
|
@ -4,8 +4,8 @@
|
|||
# 1 compares the last total energy in the file
|
||||
# for details see cp2k/tools/do_regtest
|
||||
NdF3.inp 1 1.0E-12 -16.30904020314352
|
||||
h2o_rtp.inp 1 1.0E-12 -5.76549019124211
|
||||
h2o_emd.inp 1 1.0E-12 -5.76683221354591
|
||||
h2o_rtp.inp 1 1.0E-12 -5.76539152285971
|
||||
h2o_emd.inp 1 1.0E-12 -5.76621483846123
|
||||
si8_wan.inp 1 1.0E-12 -14.36325382143829
|
||||
si_kp.inp 1 1.0E-12 -14.73032998731771
|
||||
tmol.inp 1 1.0E-12 -41.90845660778482
|
||||
|
|
@ -18,6 +18,6 @@ ch2o_mos.inp 1 1.0E-12 -7.84456570
|
|||
si_print.inp 1 1.0E-12 -14.73032998731853
|
||||
si_band.inp 1 1.0E-12 -14.73032998731853
|
||||
H2O-geo-pdos.inp 1 1.0E-12 -5.76872484344198
|
||||
graphite-stm.inp 1 1.0E-12 -7.91352193418221
|
||||
graphite-stm.inp 1 1.0E-12 -7.91403228335400
|
||||
si_dos.inp 1 1.0E-12 -14.73032998731853
|
||||
#EOF
|
||||
|
|
|
|||
|
|
@ -3,18 +3,18 @@
|
|||
# e.g. 0 means do not compare anything, running is enough
|
||||
# 1 compares the last total energy in the file
|
||||
# for details see cp2k/tools/do_regtest
|
||||
H2O-32-xtb-ls-1.inp 11 1.0E-12 -46.141216327501148
|
||||
H2O-32-xtb-ls-2.inp 11 1.0E-12 -46.150675466617464
|
||||
H2O-32-xtb-ls-3.inp 11 1.0E-12 -92.315985244652225
|
||||
H2O-32-xtb-ls-4.inp 11 1.0E-12 -92.315984055047494
|
||||
H2O-32-xtb-ls-5.inp 11 1.0E-12 -92.315984900840121
|
||||
H2O-32-xtb-ls-6.inp 11 1.0E-12 -92.315984055047494
|
||||
H2O-32-xtb-ls-7.inp 11 1.0E-12 -92.315984880279260
|
||||
H2O-32-xtb-ls-8.inp 11 1.0E-12 -92.315984903564313
|
||||
H2O-xtb-tc2-1.inp 11 1.0E-12 -92.315984177511098
|
||||
H2O-xtb-tc2-2.inp 11 1.0E-12 -92.315984177511282
|
||||
H2O-32-xtb-trs4.inp 11 1.0E-12 -46.150675498649122
|
||||
H2O-32-xtb-trs4-dyn.inp 11 1.0E-12 -46.150675498649122
|
||||
H2O-32-xtb-ls-1.inp 11 1.0E-12 -46.140441340701784
|
||||
H2O-32-xtb-ls-2.inp 11 1.0E-12 -46.149897222623842
|
||||
H2O-32-xtb-ls-3.inp 11 1.0E-12 -92.314662149041851
|
||||
H2O-32-xtb-ls-4.inp 11 1.0E-12 -92.314660970750793
|
||||
H2O-32-xtb-ls-5.inp 11 1.0E-12 -92.314661815852020
|
||||
H2O-32-xtb-ls-6.inp 11 1.0E-12 -92.314660970750793
|
||||
H2O-32-xtb-ls-7.inp 11 1.0E-12 -92.314661795311508
|
||||
H2O-32-xtb-ls-8.inp 11 1.0E-12 -92.314661818553091
|
||||
H2O-xtb-tc2-1.inp 11 1.0E-12 -92.314661083181150
|
||||
H2O-xtb-tc2-2.inp 11 1.0E-12 -92.314661083180596
|
||||
H2O-32-xtb-trs4.inp 11 1.0E-12 -46.149897253047165
|
||||
H2O-32-xtb-trs4-dyn.inp 11 1.0E-12 -46.149897253047165
|
||||
h2o_vib.inp 8 8.0E-06 1465.672
|
||||
tmol.inp 11 1.0E-12 -41.908456607784821
|
||||
#EOF
|
||||
|
|
|
|||
|
|
@ -5,8 +5,8 @@
|
|||
# for details see cp2k/tools/do_regtest
|
||||
AdeThyvdW.inp 1 1.0E-12 -58.89501875071196
|
||||
ice.inp 1 1.0E-10 -46.30708081122568
|
||||
ice2.inp 1 1.0E-10 -46.30638011626871
|
||||
Ru_geo.inp 1 1.0E-10 -7.01204333848255
|
||||
ice2.inp 1 1.0E-10 -46.30708080861037
|
||||
Ru_geo.inp 1 1.0E-10 -7.01245481257972
|
||||
ef_stress1.inp 0
|
||||
ef_stress2.inp 0
|
||||
ef_stress3.inp 0
|
||||
|
|
|
|||
|
|
@ -5,13 +5,13 @@
|
|||
# for details see cp2k/tools/do_regtest
|
||||
ch2o_t01.inp 86 1.0E-12 0.108915750509E+01
|
||||
ch2o_t02.inp 86 1.0E-12 0.108915750509E+01
|
||||
ch2o_t03.inp 86 1.0E-12 0.114591982142E+01
|
||||
ch2o_t03.inp 86 1.0E-12 0.114819181828E+01
|
||||
ch2o_t04.inp 86 1.0E-12 0.109829662200E+01
|
||||
ch2o_t05.inp 87 1.0E-12 0.226843652140E+02
|
||||
ch2o_t06.inp 87 1.0E-12 0.230117849452E+02
|
||||
ch2o_t06.inp 87 1.0E-12 0.229761888713E+02
|
||||
ch2o_t07.inp 86 1.0E-12 0.954101834865E+00
|
||||
ch2o_t08.inp 86 1.0E-12 0.963128388956E+00
|
||||
ch3br_nonbond_2.inp 1 1.0E-12 -11.78062819229165
|
||||
ch3br_nonbond.inp 1 1.0E-12 -11.78062802267188
|
||||
ch3br_atprop_nonbond.inp 1 1.0E-10 -11.78112872152760
|
||||
ch3br_atprop_nonbond.inp 1 1.0E-10 -11.78112909303997
|
||||
#EOF
|
||||
|
|
|
|||
|
|
@ -10,6 +10,6 @@ h2o_f14.inp 1 1.0E-12
|
|||
#h2o_f15.inp 1 1.0E-12 0.000000E+00
|
||||
#h2o_f16.inp 1 1.0E-12 0.000000E+00
|
||||
#h2o_f17.inp 1 1.0E-12 0.000000E+00
|
||||
h2o_f18.inp 1 1.0E-12 -5.77037437397448
|
||||
h2o_f18.inp 1 1.0E-12 -5.76959310723082
|
||||
#h2o_f19.inp 1 1.0E-12 0.000000E+00
|
||||
#EOF
|
||||
|
|
|
|||
|
|
@ -4,6 +4,6 @@
|
|||
# 1 compares the last total energy in the file
|
||||
# for details see cp2k/tools/do_regtest
|
||||
#
|
||||
water_xTB.inp 37 2.0E-05 0.126001E+00
|
||||
water_xTB_2.inp 37 2.0E-05 0.186902E+00
|
||||
water_xTB.inp 37 2.0E-05 0.125917E+00
|
||||
water_xTB_2.inp 37 2.0E-05 0.186821E+00
|
||||
#EOF
|
||||
|
|
|
|||
Loading…
Add table
Add a link
Reference in a new issue