From e43e35a4076a8750d3a890ce90735be55adc675a Mon Sep 17 00:00:00 2001 From: Juerg Hutter Date: Tue, 15 Apr 2025 20:13:30 +0200 Subject: [PATCH] CG/Linesearch (#4141) --- src/input_constants.F | 3 +- src/input_cp2k_scf.F | 51 +++++--- src/qs_ot_minimizer.F | 120 ++++++++++++++++++ src/qs_ot_types.F | 67 ++++++---- src/qs_scf.F | 24 +++- src/qs_scf_loop_utils.F | 19 ++- src/qs_scf_output.F | 5 +- src/scf_control_types.F | 13 +- tests/DFTB/regtest-scc/TEST_FILES.toml | 12 +- tests/QMMM/QS/regtest-4/TEST_FILES.toml | 2 +- .../QMMM/QS/regtest-shell-pol/TEST_FILES.toml | 4 +- tests/QMMM/SE/regtest/TEST_FILES.toml | 2 +- tests/QMMM/SE/regtest_2/TEST_FILES.toml | 2 +- tests/QS/regtest-LnPP2/TEST_FILES.toml | 46 +++++-- tests/QS/regtest-admm-1/TEST_FILES.toml | 12 +- tests/QS/regtest-admm-2/TEST_FILES.toml | 10 +- .../H2+-BLOCKED-PURIFY-FULL.inp | 9 +- tests/QS/regtest-admm-3/TEST_FILES.toml | 6 +- tests/QS/regtest-admm-4/TEST_FILES.toml | 10 +- tests/QS/regtest-admm-dm/TEST_FILES.toml | 8 +- .../H2+-BLOCKED-PURIFY-FULL.inp | 13 +- tests/QS/regtest-admm-gapw/MD-1.inp | 5 +- tests/QS/regtest-admm-gapw/TEST_FILES.toml | 20 +-- tests/QS/regtest-almo-2/TEST_FILES.toml | 2 +- tests/QS/regtest-bs/TEST_FILES.toml | 8 +- tests/QS/regtest-gapw/TEST_FILES.toml | 2 +- tests/QS/regtest-gapw_xc/TEST_FILES.toml | 6 +- tests/QS/regtest-gpw-2-3/TEST_FILES.toml | 6 +- tests/QS/regtest-gpw-4/TEST_FILES.toml | 10 +- tests/QS/regtest-gpw-9/TEST_FILES.toml | 6 +- tests/QS/regtest-grid/TEST_FILES.toml | 10 +- tests/QS/regtest-hfx-ri-2/TEST_FILES.toml | 8 +- tests/QS/regtest-hfx-ri/TEST_FILES.toml | 10 +- tests/QS/regtest-hfx-stress/TEST_FILES.toml | 2 +- .../regtest-hfx-wfn-fitting/CH3-PBE0_TC.inp | 5 +- .../regtest-hfx-wfn-fitting/TEST_FILES.toml | 20 +-- tests/QS/regtest-hfx/TEST_FILES.toml | 24 ++-- tests/QS/regtest-hole-funct/TEST_FILES.toml | 8 +- tests/QS/regtest-hybrid-3/TEST_FILES.toml | 2 +- tests/QS/regtest-hybrid-4/TEST_FILES.toml | 8 +- tests/QS/regtest-lrigpw/TEST_FILES.toml | 2 +- .../QS/regtest-ls-rtp/H2O-ls-emd-ewindow.inp | 2 +- tests/QS/regtest-ls-rtp/TEST_FILES.toml | 18 +-- tests/QS/regtest-lsroks/TEST_FILES.toml | 4 +- tests/QS/regtest-meta/TEST_FILES.toml | 2 +- tests/QS/regtest-mp2-4/TEST_FILES.toml | 2 +- tests/QS/regtest-nonortho/TEST_FILES.toml | 12 +- tests/QS/regtest-optbas/TEST_FILES.toml | 8 +- tests/QS/regtest-ot-1/H2O-OT-3.inp | 1 + tests/QS/regtest-ot-1/H2O-OT-4.inp | 1 + tests/QS/regtest-ot-1/H2O.inp | 2 +- tests/QS/regtest-ot-1/TEST_FILES.toml | 28 ++-- tests/QS/regtest-ot-2/CH4-1.inp | 62 +++++++++ tests/QS/regtest-ot-2/CH4-2.inp | 64 ++++++++++ tests/QS/regtest-ot-2/CH4-3.inp | 63 +++++++++ tests/QS/regtest-ot-2/TEST_FILES.toml | 30 +++-- tests/QS/regtest-ot-refine-2/TEST_FILES.toml | 16 +-- tests/QS/regtest-ot-refine-3/TEST_FILES.toml | 20 +-- tests/QS/regtest-ot-refine/TEST_FILES.toml | 10 +- tests/QS/regtest-ot/TEST_FILES.toml | 30 ++--- tests/QS/regtest-p-efield/TEST_FILES.toml | 12 +- tests/QS/regtest-plus_u/TEST_FILES.toml | 10 +- .../regtest-ps-implicit-2-1/TEST_FILES.toml | 2 +- tests/QS/regtest-slab/TEST_FILES.toml | 10 +- tests/SE/regtest-2-1/TEST_FILES.toml | 4 +- tests/SE/regtest-2-1/hcl_ot.inp | 2 + tests/SE/regtest-2-2/TEST_FILES.toml | 2 +- tests/SE/regtest-2-2/ZrF2-PM6.inp | 2 +- tests/SE/regtest-3-3/LiH.inp | 4 +- tests/SE/regtest-3-3/TEST_FILES.toml | 2 +- tests/SE/regtest-3-4/TEST_FILES.toml | 2 +- tests/SE/regtest/TEST_FILES.toml | 2 +- 72 files changed, 717 insertions(+), 314 deletions(-) create mode 100644 tests/QS/regtest-ot-2/CH4-1.inp create mode 100644 tests/QS/regtest-ot-2/CH4-2.inp create mode 100644 tests/QS/regtest-ot-2/CH4-3.inp diff --git a/src/input_constants.F b/src/input_constants.F index 4ebb9bab60..9b221b81fc 100644 --- a/src/input_constants.F +++ b/src/input_constants.F @@ -510,7 +510,8 @@ MODULE input_constants INTEGER, PARAMETER, PUBLIC :: ot_mini_sd = 1, ot_mini_cg = 2, ot_mini_diis = 3, ot_mini_broyden = 4 INTEGER, PARAMETER, PUBLIC :: ot_algo_taylor_or_diag = 1, ot_algo_irac = 2 INTEGER, PARAMETER, PUBLIC :: ot_chol_irac = 1, ot_poly_irac = 2, ot_lwdn_irac = 3 - INTEGER, PARAMETER, PUBLIC :: ls_none = 1, ls_2pnt = 2, ls_3pnt = 3, ls_gold = 4, ls_fit = 5 + INTEGER, PARAMETER, PUBLIC :: ls_none = 1, ls_2pnt = 2, ls_3pnt = 3, ls_gold = 4, ls_fit = 5, & + ls_adapt = 6 INTEGER, PARAMETER, PUBLIC :: ot_precond_none = 0, & ot_precond_full_single = 1, & ot_precond_full_kinetic = 2, & diff --git a/src/input_cp2k_scf.F b/src/input_cp2k_scf.F index ba3a761597..edeead5a81 100644 --- a/src/input_cp2k_scf.F +++ b/src/input_cp2k_scf.F @@ -35,20 +35,20 @@ MODULE input_cp2k_scf cholesky_reduce, cholesky_restore, core_guess, diag_block_davidson, diag_block_krylov, & diag_filter_matrix, diag_ot, diag_standard, eht_guess, gaussian, general_roks, & high_spin_roks, history_guess, jacobian_fd1, jacobian_fd1_backward, jacobian_fd1_central, & - jacobian_fd2, jacobian_fd2_backward, ls_2pnt, ls_3pnt, ls_gold, ls_none, mopac_guess, & - no_guess, numerical, ot_algo_irac, ot_algo_taylor_or_diag, ot_chol_irac, ot_lwdn_irac, & - ot_mini_broyden, ot_mini_cg, ot_mini_diis, ot_mini_sd, ot_poly_irac, ot_precond_full_all, & - ot_precond_full_kinetic, ot_precond_full_single, ot_precond_full_single_inverse, & - ot_precond_none, ot_precond_s_inverse, ot_precond_solver_default, & - ot_precond_solver_direct, ot_precond_solver_inv_chol, ot_precond_solver_update, & - outer_scf_basis_center_opt, outer_scf_becke_constraint, outer_scf_cdft_constraint, & - outer_scf_ddapc_constraint, outer_scf_hirshfeld_constraint, outer_scf_none, & - outer_scf_optimizer_bisect, outer_scf_optimizer_broyden, outer_scf_optimizer_diis, & - outer_scf_optimizer_newton, outer_scf_optimizer_newton_ls, outer_scf_optimizer_none, & - outer_scf_optimizer_sd, outer_scf_optimizer_secant, outer_scf_s2_constraint, & - radius_covalent, radius_default, radius_single, radius_user, radius_vdw, random_guess, & - restart_guess, shape_function_density, shape_function_gaussian, smear_energy_window, & - smear_fermi_dirac, smear_list, sparse_guess + jacobian_fd2, jacobian_fd2_backward, ls_2pnt, ls_3pnt, ls_adapt, ls_gold, ls_none, & + mopac_guess, no_guess, numerical, ot_algo_irac, ot_algo_taylor_or_diag, ot_chol_irac, & + ot_lwdn_irac, ot_mini_broyden, ot_mini_cg, ot_mini_diis, ot_mini_sd, ot_poly_irac, & + ot_precond_full_all, ot_precond_full_kinetic, ot_precond_full_single, & + ot_precond_full_single_inverse, ot_precond_none, ot_precond_s_inverse, & + ot_precond_solver_default, ot_precond_solver_direct, ot_precond_solver_inv_chol, & + ot_precond_solver_update, outer_scf_basis_center_opt, outer_scf_becke_constraint, & + outer_scf_cdft_constraint, outer_scf_ddapc_constraint, outer_scf_hirshfeld_constraint, & + outer_scf_none, outer_scf_optimizer_bisect, outer_scf_optimizer_broyden, & + outer_scf_optimizer_diis, outer_scf_optimizer_newton, outer_scf_optimizer_newton_ls, & + outer_scf_optimizer_none, outer_scf_optimizer_sd, outer_scf_optimizer_secant, & + outer_scf_s2_constraint, radius_covalent, radius_default, radius_single, radius_user, & + radius_vdw, random_guess, restart_guess, shape_function_density, shape_function_gaussian, & + smear_energy_window, smear_fermi_dirac, smear_list, sparse_guess USE input_keyword_types, ONLY: keyword_create,& keyword_release,& keyword_type @@ -197,7 +197,8 @@ CONTAINS CALL keyword_release(keyword) CALL keyword_create(keyword, __LOCATION__, name="EPS_DIIS", & - description="Threshold on the convergence to start using DIAG/DIIS", & + description="Threshold on the convergence to start using DIAG/DIIS or OT/DIIS."// & + " Default for OT/DIIS is never to switch.", & usage="EPS_DIIS 5.0e-2", default_r_val=0.1_dp) CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) @@ -674,6 +675,14 @@ CONTAINS CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) + CALL keyword_create(keyword, __LOCATION__, name="MAX_SCF_DIIS", & + description="Maximum DIIS SCF inner loop cycles. This can be used to extend"// & + " SCF cycles after a switch to DIIS (see eps_diis).", & + usage="MAX_SCF_DIIS 20", & + default_i_val=0) + CALL section_add_keyword(section, keyword) + CALL keyword_release(keyword) + CALL keyword_create(keyword, __LOCATION__, name="N_HISTORY_VEC", & variants=s2a("NDIIS", "N_DIIS", "N_BROYDEN"), & description="Number of history vectors to be used with DIIS or BROYDEN", & @@ -761,10 +770,14 @@ CONTAINS " in which successive OT CG steps do not decrease the total energy.", & usage="LINESEARCH GOLD", & default_i_val=ls_2pnt, & - enum_c_vals=s2a("NONE", "2PNT", "3PNT", "GOLD"), & - enum_desc=s2a("take fixed length steps", "extrapolate based on 2 points", & - "... or on 3 points", "perform 1D golden section search of the minimum (very expensive)"), & - enum_i_vals=(/ls_none, ls_2pnt, ls_3pnt, ls_gold/)) + enum_c_vals=s2a("ADAPT", "NONE", "2PNT", "3PNT", "GOLD"), & + enum_desc=s2a("extrapolates usually based on 3 points,"// & + " uses additional points on demand, very robust.", & + "always take steps of fixed length", & + "extrapolate based on 3 points", & + "extrapolate based on 2 points", & + "perform 1D golden section search of the minimum (very expensive)"), & + enum_i_vals=(/ls_adapt, ls_none, ls_2pnt, ls_3pnt, ls_gold/)) CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) diff --git a/src/qs_ot_minimizer.F b/src/qs_ot_minimizer.F index 63092be0c7..96e4b8740d 100644 --- a/src/qs_ot_minimizer.F +++ b/src/qs_ot_minimizer.F @@ -211,6 +211,8 @@ CONTAINS CALL do_line_search_3pnt(qs_ot_env) CASE ("2PNT") CALL do_line_search_2pnt(qs_ot_env) + CASE ("ADPT") + CALL do_line_search_adapt(qs_ot_env) CASE ("NONE") CALL do_line_search_none(qs_ot_env) CASE DEFAULT @@ -512,6 +514,124 @@ CONTAINS END SUBROUTINE do_line_search_2pnt +! ************************************************************************************************** +!> \brief ... +!> \param qs_ot_env ... +! ************************************************************************************************** + SUBROUTINE do_line_search_adapt(qs_ot_env) + + TYPE(qs_ot_type), DIMENSION(:), POINTER :: qs_ot_env + + CHARACTER(len=*), PARAMETER :: routineN = 'do_line_search_adapt' + REAL(KIND=dp), PARAMETER :: grow_factor = 2.0_dp, & + shrink_factor = 0.5_dp + + INTEGER :: count, handle, il, im, ir + REAL(KIND=dp) :: a, b, c, denom, ds, el, em, er, & + step_size, xl, xm, xr + + CALL timeset(routineN, handle) + + qs_ot_env(1)%line_search_count = qs_ot_env(1)%line_search_count + 1 + count = qs_ot_env(1)%line_search_count + qs_ot_env(1)%line_search_might_be_done = .FALSE. + qs_ot_env(1)%energy_only = .TRUE. + + IF (count + 1 > SIZE(qs_ot_env(1)%OT_pos)) THEN + ! should not happen, we pass with a warning first + ! you can increase the size of OT_pos and the like in qs_ot_env + CPABORT("MAX ITER EXCEEDED : FATAL") + END IF + + ! Perform an adaptive linesearch + IF (qs_ot_env(1)%line_search_count == 1) THEN + qs_ot_env(1)%line_search_left = 1 + qs_ot_env(1)%line_search_right = 0 + qs_ot_env(1)%line_search_mid = 1 + qs_ot_env(1)%ot_Pos(1) = 0.0_dp + qs_ot_env(1)%ot_energy(1) = qs_ot_env(1)%etotal + qs_ot_env(1)%ot_Pos(2) = qs_ot_env(1)%ds_min*grow_factor + ELSE + qs_ot_env(1)%ot_energy(count) = qs_ot_env(1)%etotal + ! it's essentially a book keeping game. + ! keep left on the left, keep (bring) right on the right + ! and mid in between these two + IF (qs_ot_env(1)%line_search_right == 0) THEN ! we do not yet have the right bracket + IF (qs_ot_env(1)%ot_energy(count - 1) < qs_ot_env(1)%ot_energy(count)) THEN + qs_ot_env(1)%line_search_right = count + qs_ot_env(1)%ot_Pos(count + 1) = qs_ot_env(1)%ot_Pos(qs_ot_env(1)%line_search_mid) + & + (qs_ot_env(1)%ot_Pos(qs_ot_env(1)%line_search_right) - & + qs_ot_env(1)%ot_Pos(qs_ot_env(1)%line_search_mid))*shrink_factor + ELSE + ! expand further + qs_ot_env(1)%line_search_left = qs_ot_env(1)%line_search_mid + qs_ot_env(1)%line_search_mid = count + qs_ot_env(1)%ot_Pos(count + 1) = qs_ot_env(1)%ot_Pos(count)*grow_factor + END IF + ELSE + ! first determine where we are and construct the new triplet + IF (qs_ot_env(1)%ot_pos(count) < qs_ot_env(1)%ot_pos(qs_ot_env(1)%line_search_mid)) THEN + IF (qs_ot_env(1)%ot_energy(count) < qs_ot_env(1)%ot_energy(qs_ot_env(1)%line_search_mid)) THEN + qs_ot_env(1)%line_search_right = qs_ot_env(1)%line_search_mid + qs_ot_env(1)%line_search_mid = count + ELSE + qs_ot_env(1)%line_search_left = count + END IF + ELSE + IF (qs_ot_env(1)%ot_energy(count) < qs_ot_env(1)%ot_energy(qs_ot_env(1)%line_search_mid)) THEN + qs_ot_env(1)%line_search_left = qs_ot_env(1)%line_search_mid + qs_ot_env(1)%line_search_mid = count + ELSE + qs_ot_env(1)%line_search_right = count + END IF + END IF + il = qs_ot_env(1)%line_search_left + im = qs_ot_env(1)%line_search_mid + ir = qs_ot_env(1)%line_search_right + xl = qs_ot_env(1)%OT_pos(il) + xm = qs_ot_env(1)%OT_pos(im) + xr = qs_ot_env(1)%OT_pos(ir) + el = qs_ot_env(1)%ot_energy(il) + em = qs_ot_env(1)%ot_energy(im) + er = qs_ot_env(1)%ot_energy(ir) + IF (em < el) THEN + IF (er < em) THEN + !extend search + qs_ot_env(1)%ot_Pos(count + 1) = qs_ot_env(1)%ot_Pos(ir)*grow_factor + ELSE + ! Cramer's rule + denom = (xl - xm)*(xl - xr)*(xm - xr) + a = (xr*(em - el) + xm*(el - er) + xl*(er - em))/denom + b = (xr**2*(el - em) + xm**2*(er - el) + xl**2*(em - er))/denom + c = (xm*xr*(xm - xr)*el + xr*xl*(xr - xl)*em + xr*xm*(xr - xm)*er)/denom + + IF (ABS(a) /= 0.0_dp) THEN + step_size = -b/(2.0_dp*a) + ELSE + step_size = 0.0_dp + END IF + CPASSERT(step_size >= 0.0_dp) + qs_ot_env(1)%ot_Pos(count + 1) = step_size + qs_ot_env(1)%line_search_might_be_done = .TRUE. + qs_ot_env(1)%energy_only = .FALSE. + END IF + ELSE + ! contract search + qs_ot_env(1)%ot_Pos(count + 1) = qs_ot_env(1)%ot_Pos(im) + & + (qs_ot_env(1)%ot_Pos(ir) - qs_ot_env(1)%ot_Pos(im))*shrink_factor + END IF + + END IF + END IF + ds = qs_ot_env(1)%OT_pos(count + 1) - qs_ot_env(1)%OT_pos(count) + qs_ot_env(1)%ds_min = qs_ot_env(1)%OT_pos(count + 1) + + CALL take_step(ds, qs_ot_env) + + CALL timestop(handle) + + END SUBROUTINE do_line_search_adapt + ! ************************************************************************************************** !> \brief ... !> \param qs_ot_env ... diff --git a/src/qs_ot_types.F b/src/qs_ot_types.F index 3f8c034289..579cedf588 100644 --- a/src/qs_ot_types.F +++ b/src/qs_ot_types.F @@ -31,12 +31,12 @@ MODULE qs_ot_types USE cp_fm_struct, ONLY: cp_fm_struct_get,& cp_fm_struct_type USE input_constants, ONLY: & - cholesky_reduce, ls_2pnt, ls_3pnt, ls_gold, ls_none, ot_algo_irac, ot_algo_taylor_or_diag, & - ot_chol_irac, ot_lwdn_irac, ot_mini_broyden, ot_mini_cg, ot_mini_diis, ot_mini_sd, & - ot_poly_irac, ot_precond_full_all, ot_precond_full_kinetic, ot_precond_full_single, & - ot_precond_full_single_inverse, ot_precond_none, ot_precond_s_inverse, & - ot_precond_solver_default, ot_precond_solver_direct, ot_precond_solver_inv_chol, & - ot_precond_solver_update + cholesky_reduce, ls_2pnt, ls_3pnt, ls_adapt, ls_gold, ls_none, ot_algo_irac, & + ot_algo_taylor_or_diag, ot_chol_irac, ot_lwdn_irac, ot_mini_broyden, ot_mini_cg, & + ot_mini_diis, ot_mini_sd, ot_poly_irac, ot_precond_full_all, ot_precond_full_kinetic, & + ot_precond_full_single, ot_precond_full_single_inverse, ot_precond_none, & + ot_precond_s_inverse, ot_precond_solver_default, ot_precond_solver_direct, & + ot_precond_solver_inv_chol, ot_precond_solver_update USE input_section_types, ONLY: section_vals_type,& section_vals_val_get USE kinds, ONLY: dp @@ -69,28 +69,30 @@ MODULE qs_ot_types CHARACTER(LEN=20) :: preconditioner_name = "" INTEGER :: preconditioner_type = -1 INTEGER :: cholesky_type = -1 + INTEGER :: ot_state = 0 CHARACTER(LEN=20) :: precond_solver_name = "" INTEGER :: precond_solver_type = -1 LOGICAL :: safer_diis = .FALSE. - REAL(KIND=dp) :: ds_min = -1.0_dp - REAL(KIND=dp) :: energy_gap = -1.0_dp + REAL(KIND=dp) :: ds_min = -1.0_dp + REAL(KIND=dp) :: energy_gap = -1.0_dp INTEGER :: diis_m = -1 - REAL(KIND=dp) :: gold_target = -1.0_dp - REAL(KIND=dp) :: eps_taylor = -1.0_dp ! minimum accuracy of the taylor expansion - INTEGER :: max_taylor = -1 ! maximum order of the taylor expansion before switching to diagonalization - INTEGER :: irac_degree = -1 ! this is used to control the refinement polynomial degree - INTEGER :: max_irac = -1 ! maximum number of iteration for the refinement - REAL(KIND=dp) :: eps_irac = -1.0_dp ! target accuracy for the refinement - REAL(KIND=dp) :: eps_irac_quick_exit = -1.0_dp - REAL(KIND=dp) :: eps_irac_filter_matrix = -1.0_dp - REAL(KIND=dp) :: eps_irac_switch = -1.0_dp + INTEGER :: max_scf_diis = 0 + REAL(KIND=dp) :: gold_target = -1.0_dp + REAL(KIND=dp) :: eps_taylor = -1.0_dp ! minimum accuracy of Taylor expansion + INTEGER :: max_taylor = -1 ! maximum order of Taylor expansion before switching to diagonalization + INTEGER :: irac_degree = -1 ! used to control the refinement polynomial degree + INTEGER :: max_irac = -1 ! maximum number of iteration for refinement + REAL(KIND=dp) :: eps_irac = -1.0_dp ! target accuracy for refinement + REAL(KIND=dp) :: eps_irac_quick_exit = -1.0_dp + REAL(KIND=dp) :: eps_irac_filter_matrix = -1.0_dp + REAL(KIND=dp) :: eps_irac_switch = -1.0_dp LOGICAL :: on_the_fly_loc = .FALSE. CHARACTER(LEN=4) :: ortho_irac = "" LOGICAL :: occupation_preconditioner = .FALSE., add_nondiag_energy = .FALSE. - REAL(KIND=dp) :: nondiag_energy_strength = -1.0_dp - REAL(KIND=dp) :: broyden_beta = -1.0_dp, broyden_gamma = -1.0_dp, broyden_sigma = -1.0_dp - REAL(KIND=dp) :: broyden_eta = -1.0_dp, broyden_omega = -1.0_dp, broyden_sigma_decrease = -1.0_dp - REAL(KIND=dp) :: broyden_sigma_min = -1.0_dp + REAL(KIND=dp) :: nondiag_energy_strength = -1.0_dp + REAL(KIND=dp) :: broyden_beta = -1.0_dp, broyden_gamma = -1.0_dp, broyden_sigma = -1.0_dp + REAL(KIND=dp) :: broyden_eta = -1.0_dp, broyden_omega = -1.0_dp, broyden_sigma_decrease = -1.0_dp + REAL(KIND=dp) :: broyden_sigma_min = -1.0_dp LOGICAL :: broyden_forget_history = .FALSE., broyden_adaptive_sigma = .FALSE. LOGICAL :: broyden_enable_flip = .FALSE. END TYPE qs_ot_settings_type @@ -140,7 +142,8 @@ MODULE qs_ot_types ! OT / IR TYPE(dbcsr_type), POINTER :: buf1_k_k_nosym => NULL(), buf2_k_k_nosym => NULL(), & buf3_k_k_nosym => NULL(), buf4_k_k_nosym => NULL(), & - buf1_k_k_sym => NULL(), buf2_k_k_sym => NULL(), buf3_k_k_sym => NULL(), buf4_k_k_sym => NULL(), & + buf1_k_k_sym => NULL(), buf2_k_k_sym => NULL(), & + buf3_k_k_sym => NULL(), buf4_k_k_sym => NULL(), & p_k_k_sym => NULL(), buf1_n_k => NULL(), buf1_n_k_dp => NULL() ! only here for the ease of programming. These will have to be supplied @@ -159,21 +162,21 @@ MODULE qs_ot_types REAL(KIND=dp), DIMENSION(:), POINTER :: energy_h => NULL() INTEGER, DIMENSION(:), POINTER :: ipivot => NULL() - REAL(KIND=dp) :: ot_pos(53) = -1.0_dp, ot_energy(53) = -1.0_dp, ot_grad(53) = -1.0_dp ! HARD LIMIT FOR THE LS + REAL(KIND=dp) :: ot_pos(53) = -1.0_dp, ot_energy(53) = -1.0_dp, ot_grad(53) = -1.0_dp ! HARD LIMIT FOR THE LS INTEGER :: line_search_left = -1, line_search_right = -1, line_search_mid = -1 INTEGER :: line_search_count = -1 LOGICAL :: line_search_might_be_done = .FALSE. - REAL(KIND=dp) :: delta = -1.0_dp, gnorm = -1.0_dp, gnorm_old = -1.0_dp, etotal = -1.0_dp, gradient = -1.0_dp + REAL(KIND=dp) :: delta = -1.0_dp, gnorm = -1.0_dp, gnorm_old = -1.0_dp, etotal = -1.0_dp, gradient = -1.0_dp LOGICAL :: energy_only = .FALSE. INTEGER :: diis_iter = -1 CHARACTER(LEN=8) :: OT_METHOD_FULL = "" INTEGER :: OT_count = -1 - REAL(KIND=dp) :: ds_min = -1.0_dp - REAL(KIND=dp) :: broyden_adaptive_sigma = -1.0_dp + REAL(KIND=dp) :: ds_min = -1.0_dp + REAL(KIND=dp) :: broyden_adaptive_sigma = -1.0_dp LOGICAL :: do_taylor = .FALSE. INTEGER :: taylor_order = -1 - REAL(KIND=dp) :: largest_eval_upper_bound = -1.0_dp + REAL(KIND=dp) :: largest_eval_upper_bound = -1.0_dp ! second part of the variables, if an explicit rotation is required as well TYPE(dbcsr_type), POINTER :: rot_mat_u => NULL() ! rotation matrix @@ -232,6 +235,7 @@ CONTAINS settings%do_ener = .FALSE. settings%irac_degree = 4 settings%max_irac = 50 + settings%max_scf_diis = 0 settings%eps_irac = 1.0E-10_dp settings%eps_irac_quick_exit = 1.0E-5_dp settings%eps_irac_switch = 1.0E-2 @@ -242,6 +246,7 @@ CONTAINS settings%occupation_preconditioner = .FALSE. settings%add_nondiag_energy = .FALSE. settings%nondiag_energy_strength = 0.0_dp + END SUBROUTINE qs_ot_settings_init ! ************************************************************************************************** @@ -791,6 +796,10 @@ CONTAINS CALL section_vals_val_get(ot_section, "ON_THE_FLY_LOC", l_val=settings%on_the_fly_loc) CALL section_vals_val_get(ot_section, "MINIMIZER", i_val=ot_method) + ! overwrite input if ot_state is set + IF (settings%ot_state == 1) THEN + ot_method = ot_mini_diis + END IF ! compatibility SELECT CASE (ot_method) CASE (ot_mini_sd) @@ -825,6 +834,8 @@ CONTAINS settings%line_search_method = "2PNT" CASE (ls_3pnt) settings%line_search_method = "3PNT" + CASE (ls_adapt) + settings%line_search_method = "ADPT" CASE (ls_gold) settings%line_search_method = "GOLD" CALL section_vals_val_get(ot_section, "GOLD_TARGET", r_val=settings%gold_target) @@ -846,6 +857,8 @@ CONTAINS CPABORT("READ OTSCF SOLVER: Value unknown") END SELECT + CALL section_vals_val_get(ot_section, "MAX_SCF_DIIS", i_val=settings%max_scf_diis) + !If these values are negative we will set them "optimal" for a given precondtioner below CALL section_vals_val_get(ot_section, "STEPSIZE", r_val=settings%ds_min) CALL section_vals_val_get(ot_section, "ENERGY_GAP", r_val=settings%energy_gap) diff --git a/src/qs_scf.F b/src/qs_scf.F index 4b8884acdd..2b6e9806fe 100644 --- a/src/qs_scf.F +++ b/src/qs_scf.F @@ -417,7 +417,7 @@ CONTAINS IF (output_unit > 0) WRITE (UNIT=output_unit, FMT="(/,/,T2,A)") & "SCF WAVEFUNCTION OPTIMIZATION" -! when switch_surf_dip is switched on, indicate storing mos from the last converged step + ! when switch_surf_dip is switched on, indicate storing mos from the last converged step IF (dft_control%switch_surf_dip) THEN CALL get_qs_env(qs_env, mos_last_converged=mos_last_converged) DO ispin = 1, dft_control%nspins @@ -466,7 +466,7 @@ CONTAINS CALL qs_scf_set_loop_flags(scf_env, diis_step, & energy_only, just_energy, exit_inner_loop) -! decide whether to switch off dipole correction for convergence purposes + ! decide whether to switch off dipole correction for convergence purposes dft_control%surf_dip_correct_switch = dft_control%correct_surf_dip IF ((dft_control%correct_surf_dip) .AND. (scf_control%outer_scf%have_scf) .AND. & (scf_env%outer_scf%iter_count > FLOOR(scf_control%outer_scf%max_scf/2.0_dp))) THEN @@ -476,11 +476,12 @@ CONTAINS "SURFACE DIPOLE CORRECTION switched off" END IF END IF + scf_loop: DO CALL timeset(routineN//"_inner_loop", handle2) - scf_env%iter_count = scf_env%iter_count + 1 + IF (.NOT. just_energy) scf_env%iter_count = scf_env%iter_count + 1 iter_count = iter_count + 1 CALL cp_iterate(logger%iter_info, last=.FALSE., iter_nr=iter_count) @@ -519,8 +520,8 @@ CONTAINS CALL external_comm%send(energy%total, ext_master_id, scf_energy_message_tag) END IF - CALL qs_scf_check_inner_exit(qs_env, scf_env, scf_control, should_stop, exit_inner_loop, & - inner_loop_converged, output_unit) + CALL qs_scf_check_inner_exit(qs_env, scf_env, scf_control, should_stop, just_energy, & + exit_inner_loop, inner_loop_converged, output_unit) ! In case we decide to exit we perform few more check to see if this one ! is really the last SCF step @@ -793,7 +794,20 @@ CONTAINS ALLOCATE (scf_env%qs_ot_env(number_of_OT_envs)) ! XXX Joost XXX should disentangle reading input from this part + IF (scf_env%outer_scf%iter_count > 0) THEN + IF (scf_env%iter_delta < scf_control%eps_diis) THEN + scf_env%qs_ot_env(1)%settings%ot_state = 1 + END IF + END IF + ! CALL ot_scf_read_input(scf_env%qs_ot_env, scf_section) + ! + IF (scf_env%outer_scf%iter_count > 0) THEN + IF (scf_env%qs_ot_env(1)%settings%ot_state == 1) THEN + scf_control%max_scf = MAX(scf_env%qs_ot_env(1)%settings%max_scf_diis, & + scf_control%max_scf) + END IF + END IF ! keep a note that we are restricted IF (dft_control%restricted) THEN diff --git a/src/qs_scf_loop_utils.F b/src/qs_scf_loop_utils.F index 6f95da1abc..7aa1310ae1 100644 --- a/src/qs_scf_loop_utils.F +++ b/src/qs_scf_loop_utils.F @@ -534,17 +534,18 @@ CONTAINS !> \param scf_env ... !> \param scf_control ... !> \param should_stop ... +!> \param just_energy ... !> \param exit_inner_loop ... !> \param inner_loop_converged ... !> \param output_unit ... ! ************************************************************************************************** - SUBROUTINE qs_scf_check_inner_exit(qs_env, scf_env, scf_control, should_stop, & + SUBROUTINE qs_scf_check_inner_exit(qs_env, scf_env, scf_control, should_stop, just_energy, & exit_inner_loop, inner_loop_converged, output_unit) TYPE(qs_environment_type), POINTER :: qs_env TYPE(qs_scf_env_type), POINTER :: scf_env TYPE(scf_control_type), POINTER :: scf_control - LOGICAL :: should_stop, exit_inner_loop, & - inner_loop_converged + LOGICAL :: should_stop, just_energy, & + exit_inner_loop, inner_loop_converged INTEGER :: output_unit inner_loop_converged = .FALSE. @@ -561,10 +562,14 @@ CONTAINS exit_inner_loop = .TRUE. ELSE IF (should_stop .OR. scf_env%iter_count >= scf_control%max_scf) THEN inner_loop_converged = .FALSE. - exit_inner_loop = .TRUE. - IF (output_unit > 0) THEN - WRITE (UNIT=output_unit, FMT="(/,T3,A,I5,A/)") & - "Leaving inner SCF loop after reaching ", scf_env%iter_count, " steps." + IF (just_energy) THEN + exit_inner_loop = .FALSE. + ELSE + exit_inner_loop = .TRUE. + IF (output_unit > 0) THEN + WRITE (UNIT=output_unit, FMT="(/,T3,A,I5,A/)") & + "Leaving inner SCF loop after reaching ", scf_env%iter_count, " steps." + END IF END IF END IF diff --git a/src/qs_scf_output.F b/src/qs_scf_output.F index d7c63b5758..1607194d16 100644 --- a/src/qs_scf_output.F +++ b/src/qs_scf_output.F @@ -535,9 +535,8 @@ CONTAINS IF ((output_unit > 0) .AND. scf_env%print_iter_line) THEN IF (just_energy) THEN WRITE (UNIT=output_unit, & - FMT="(T2,I5,1X,A,T20,E8.2,1X,F6.1,16X,F20.10)") & - scf_env%iter_count, TRIM(scf_env%iter_method), scf_env%iter_param, & - t2 - t1, energy%total + FMT="(T2,A,1X,A,T20,E8.2,1X,F6.1,16X,F20.10)") & + " -", TRIM(scf_env%iter_method), scf_env%iter_param, t2 - t1, energy%total ELSE IF ((ABS(scf_env%iter_delta) < 1.0E-8_dp) .OR. & (ABS(scf_env%iter_delta) >= 1.0E5_dp)) THEN diff --git a/src/scf_control_types.F b/src/scf_control_types.F index b93583c19b..9a17ad249d 100644 --- a/src/scf_control_types.F +++ b/src/scf_control_types.F @@ -318,7 +318,7 @@ CONTAINS INTEGER :: cholesky_flag, handle, ialgo INTEGER, DIMENSION(:), POINTER :: added_mos - LOGICAL :: do_mixing + LOGICAL :: do_mixing, explicit REAL(KIND=dp), DIMENSION(:), POINTER :: roks_parameter TYPE(section_vals_type), POINTER :: mixing_section, outer_scf_section, & scf_section, smear_section @@ -343,9 +343,18 @@ CONTAINS CALL section_vals_val_get(scf_section, "OT%ALGORITHM", i_val=ialgo) scf_control%do_outer_scf_reortho = ialgo .EQ. ot_algo_taylor_or_diag CALL section_vals_val_get(scf_section, "SCF_GUESS", i_val=scf_control%density_guess) - CALL section_vals_val_get(scf_section, "EPS_DIIS", r_val=scf_control%eps_diis) CALL section_vals_val_get(scf_section, "eps_eigval", r_val=scf_control%eps_eigval) CALL section_vals_val_get(scf_section, "cholesky", i_val=cholesky_flag) + IF (scf_control%use_ot) THEN + ! eps_diis default is 0 for OT + scf_control%eps_diis = 0.0_dp + CALL section_vals_val_get(scf_section, "EPS_DIIS", explicit=explicit) + IF (explicit) THEN + CALL section_vals_val_get(scf_section, "EPS_DIIS", r_val=scf_control%eps_diis) + END IF + ELSE + CALL section_vals_val_get(scf_section, "EPS_DIIS", r_val=scf_control%eps_diis) + END IF IF (cholesky_flag > 0) THEN scf_control%use_cholesky = .TRUE. END IF diff --git a/tests/DFTB/regtest-scc/TEST_FILES.toml b/tests/DFTB/regtest-scc/TEST_FILES.toml index 1fac0a776c..06858a4852 100644 --- a/tests/DFTB/regtest-scc/TEST_FILES.toml +++ b/tests/DFTB/regtest-scc/TEST_FILES.toml @@ -7,23 +7,23 @@ "ch2o-2.inp" = [{matcher="E_total", tol=1.0E-14, ref=-5.75087368892706}] "ch2o-3.inp" = [{matcher="E_total", tol=1.0E-14, ref=-5.75463060809440}] "H+.inp" = [{matcher="E_total", tol=1.0E-14, ref=0.23499952945092}] -"ch2o-4.inp" = [{matcher="E_total", tol=3e-14, ref=-5.75087369849484}] -"ch2o-5.inp" = [{matcher="E_total", tol=6e-14, ref=-5.75463063389089}] -"ch2o.inp" = [{matcher="E_total", tol=1.0E-14, ref=-5.75087391751536}] +"ch2o-4.inp" = [{matcher="E_total", tol=3e-14, ref=-5.75087391612954}] +"ch2o-5.inp" = [{matcher="E_total", tol=6e-14, ref=-5.75463073168421}] +"ch2o.inp" = [{matcher="E_total", tol=1.0E-14, ref=-5.75087391754637}] "ch2o-r.inp" = [{matcher="E_total", tol=1.0E-14, ref=-5.75087391754637}] "ch2o-p.inp" = [{matcher="E_total", tol=1.0E-14, ref=-5.75087391754637}] "co.inp" = [{matcher="E_total", tol=1.0E-14, ref=-5.04980895105760}] "h2o-1.inp" = [{matcher="E_total", tol=4e-09, ref=-130.55701170331295}] "h2o-2.inp" = [{matcher="E_total", tol=3e-09, ref=-130.54671457542995}] -"h2o-3.inp" = [{matcher="E_total", tol=1e-08, ref=-130.53135429262704}] +"h2o-3.inp" = [{matcher="E_total", tol=1e-08, ref=-130.54250004205457}] "h2o-4.inp" = [{matcher="E_total", tol=3e-09, ref=-130.55701202522684}] "h2o.inp" = [{matcher="E_total", tol=4e-09, ref=-130.41378146312945}] "h2o_hb_corr.inp" = [{matcher="E_total", tol=1.0E-14, ref=-12.22019537999129}] "ch2o-ot1.inp" = [{matcher="E_total", tol=2e-14, ref=-5.7581776065727297}] -"ch2o-ot2.inp" = [{matcher="E_total", tol=1.0E-14, ref=-5.60300975790435}] +"ch2o-ot2.inp" = [{matcher="E_total", tol=1.0E-14, ref=-5.75313936188209}] "ch2o-ot3.inp" = [{matcher="E_total", tol=1.0E-14, ref=-5.74238713882779}] "ch2o-ot4.inp" = [{matcher="E_total", tol=1.0E-14, ref=-5.71482283252281}] -"ch2o-ot6.inp" = [{matcher="E_total", tol=1.0E-14, ref=-5.72519022607777}] +"ch2o-ot6.inp" = [{matcher="E_total", tol=1.0E-14, ref=-5.75734496336594}] # bug fix for neighborlists "h2o-5.inp" = [{matcher="E_total", tol=4e-09, ref=-130.55701170331295}] # first check for LSD diff --git a/tests/QMMM/QS/regtest-4/TEST_FILES.toml b/tests/QMMM/QS/regtest-4/TEST_FILES.toml index c5b9b0f2aa..c877bfc980 100644 --- a/tests/QMMM/QS/regtest-4/TEST_FILES.toml +++ b/tests/QMMM/QS/regtest-4/TEST_FILES.toml @@ -10,7 +10,7 @@ # none calculation + periodic -> switch off periodic "crys_per_qmmm_none.inp" = [{matcher="E_total", tol=7e-12, ref=-0.08375440741161}] # check zero of the potential for charged QM systems -"acn-qmmm-re.inp" = [{matcher="E_total", tol=1e-12, ref=-14.78512402427952}] +"acn-qmmm-re.inp" = [{matcher="E_total", tol=1e-12, ref=-14.78831974755122}] # check a qm/mm nasty topology "acn-conn-1.inp" = [{matcher="E_total", tol=4e-09, ref=-291.88277947852032}] "wat_nacl.inp" = [{matcher="M011", tol=2e-13, ref=-16.691503876246994}] diff --git a/tests/QMMM/QS/regtest-shell-pol/TEST_FILES.toml b/tests/QMMM/QS/regtest-shell-pol/TEST_FILES.toml index 3c304f9863..12b79716fd 100644 --- a/tests/QMMM/QS/regtest-shell-pol/TEST_FILES.toml +++ b/tests/QMMM/QS/regtest-shell-pol/TEST_FILES.toml @@ -4,6 +4,6 @@ # 1 compares the last total energy in the file # for details see cp2k/tools/do_regtest # QM/MM with shell model -"input_rigid.inp" = [{matcher="M011", tol=1e-11, ref=-178.836492429973987}] -"input_shell.inp" = [{matcher="M011", tol=1e-11, ref=-178.836492433542986}] +"input_rigid.inp" = [{matcher="M011", tol=1e-11, ref=-179.02115182469438}] +"input_shell.inp" = [{matcher="M011", tol=1e-11, ref=-179.02115182823948}] #EOF diff --git a/tests/QMMM/SE/regtest/TEST_FILES.toml b/tests/QMMM/SE/regtest/TEST_FILES.toml index db2ed736e0..e085882bad 100644 --- a/tests/QMMM/SE/regtest/TEST_FILES.toml +++ b/tests/QMMM/SE/regtest/TEST_FILES.toml @@ -18,7 +18,7 @@ "water_3_NOwalls.inp" = [{matcher="M002", tol=1.0E-14, ref=-0.127907027267E+02}] "water_3_walls.inp" = [{matcher="M002", tol=1.0E-14, ref=-0.127764135533E+02}] "water_3_walls_q.inp" = [{matcher="M002", tol=1.0E-14, ref=-0.127866977452E+02}] -"zwitt.inp" = [{matcher="M002", tol=6e-12, ref=-0.336338875788E+02}] +"zwitt.inp" = [{matcher="M002", tol=6e-12, ref=-33.6338875783}] #QMMM thermostat regions "mol_CSVR_gen1.inp" = [{matcher="M002", tol=1.0E-14, ref=-0.376904929147E+02}] "mol_CSVR_gen2.inp" = [{matcher="M002", tol=1.0E-14, ref=-0.376750907406E+02}] diff --git a/tests/QMMM/SE/regtest_2/TEST_FILES.toml b/tests/QMMM/SE/regtest_2/TEST_FILES.toml index 84878ba9da..175d3369b2 100644 --- a/tests/QMMM/SE/regtest_2/TEST_FILES.toml +++ b/tests/QMMM/SE/regtest_2/TEST_FILES.toml @@ -13,5 +13,5 @@ "water_g3x3_excl_mm.inp" = [{matcher="M002", tol=1.0E-14, ref=-0.128057061878E+02}] "water_g3x3_excl_qm.inp" = [{matcher="M002", tol=1.0E-14, ref=-0.128090813557E+02}] # QMMM with manybody potential -"Si_tersoff_qmmm.inp" = [{matcher="M003", tol=2e-13, ref=-3418.0680930896369}] +"Si_tersoff_qmmm.inp" = [{matcher="M003", tol=2e-13, ref=-3418.0682442080492}] #EOF diff --git a/tests/QS/regtest-LnPP2/TEST_FILES.toml b/tests/QS/regtest-LnPP2/TEST_FILES.toml index a29af29fdb..7edba5babb 100644 --- a/tests/QS/regtest-LnPP2/TEST_FILES.toml +++ b/tests/QS/regtest-LnPP2/TEST_FILES.toml @@ -3,17 +3,35 @@ # 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 -"cecl3.inp" = [{matcher="E_total", tol=1e-12, ref=-77.31559707496631}] -"prcl3.inp" = [{matcher="E_total", tol=1e-12, ref=-78.91224828674710}] -"ndcl3.inp" = [{matcher="E_total", tol=1e-12, ref=-79.61092934924595}] -"pmcl3.inp" = [{matcher="E_total", tol=1e-12, ref=-79.80305283944482}] -"smcl3.inp" = [{matcher="E_total", tol=1e-12, ref=-80.73520444340637}] -"eucl3.inp" = [{matcher="E_total", tol=1e-12, ref=-81.46010323237014}] -"gdcl3.inp" = [{matcher="E_total", tol=1e-12, ref=-82.08536205402194}] -"tbcl3.inp" = [{matcher="E_total", tol=1e-12, ref=-82.73896727355218}] -"dycl3.inp" = [{matcher="E_total", tol=1e-12, ref=-83.38393687140470}] -"hocl3.inp" = [{matcher="E_total", tol=1e-12, ref=-84.04982298690273}] -"ercl3.inp" = [{matcher="E_total", tol=1e-12, ref=-84.72562058356527}] -"tmcl3.inp" = [{matcher="E_total", tol=1e-12, ref=-85.00748037087227}] -"ybcl3.inp" = [{matcher="E_total", tol=1e-12, ref=-85.87918090026510}] -"lucl3.inp" = [{matcher="E_total", tol=1e-12, ref=-86.48488077721177}] +"cecl3.inp" = [{matcher="E_total", tol=1e-12, ref=-77.44297796403167}] +"prcl3.inp" = [{matcher="E_total", tol=1e-12, ref=-78.92550303116266}] +"ndcl3.inp" = [{matcher="E_total", tol=1e-12, ref=-79.61434159284383}] +"pmcl3.inp" = [{matcher="E_total", tol=1e-12, ref=-80.1463733929614}] +"smcl3.inp" = [{matcher="E_total", tol=1e-12, ref=-80.74736186340223}] +"eucl3.inp" = [{matcher="E_total", tol=1e-12, ref=-81.47473679275228}] +"gdcl3.inp" = [{matcher="E_total", tol=1e-12, ref=-82.15217827326518}] +"tbcl3.inp" = [{matcher="E_total", tol=1e-12, ref=-82.76605346061177}] +"dycl3.inp" = [{matcher="E_total", tol=1e-12, ref=-83.42657165000449}] +"hocl3.inp" = [{matcher="E_total", tol=1e-12, ref=-84.08297419275848}] +"ercl3.inp" = [{matcher="E_total", tol=1e-12, ref=-84.75000682127371}] +"tmcl3.inp" = [{matcher="E_total", tol=1e-12, ref=-85.16789203070509}] +"ybcl3.inp" = [{matcher="E_total", tol=1e-12, ref=-85.8867828510421}] +"lucl3.inp" = [{matcher="E_total", tol=1e-12, ref=-86.4963141384957}] + + + + + + + + + + + + + + + + + + diff --git a/tests/QS/regtest-admm-1/TEST_FILES.toml b/tests/QS/regtest-admm-1/TEST_FILES.toml index d35e993e5b..2d5bd8be6c 100644 --- a/tests/QS/regtest-admm-1/TEST_FILES.toml +++ b/tests/QS/regtest-admm-1/TEST_FILES.toml @@ -1,13 +1,13 @@ # runs are executed in the same order as in this file # the second field tells which test should be run in order to compare with the last available output # see regtest/TEST_FILES -"CH3-BP-MO_DIAG.inp" = [{matcher="E_total", tol=1e-13, ref=-7.36936246287967}] -"CH3-BP-MO_NO_DIAG.inp" = [{matcher="E_total", tol=1e-13, ref=-7.36936246287966}] -"CH3-BP-NONE.inp" = [{matcher="E_total", tol=5e-13, ref=-7.36784986947964}] +"CH3-BP-MO_DIAG.inp" = [{matcher="E_total", tol=1e-13, ref=-7.40042056457693}] +"CH3-BP-MO_NO_DIAG.inp" = [{matcher="E_total", tol=1e-13, ref=-7.40042056457693}] +"CH3-BP-NONE.inp" = [{matcher="E_total", tol=5e-13, ref=-7.39772202069834}] "CH3-BP-NONE_OT_OFF.inp" = [{matcher="E_total", tol=5e-14, ref=-7.39804794172732}] -"CH3-BP-NO_CORR_GPW.inp" = [{matcher="E_total", tol=1e-13, ref=-7.40339636702633}] -"CH3-BP-NO_CORR_GAPW.inp" = [{matcher="E_total", tol=5e-13, ref=-38.83705343348557}] -"H2O-admm-emd.inp" = [{matcher="M002", tol=1e-11, ref=-0.167643118299E+02}] +"CH3-BP-NO_CORR_GPW.inp" = [{matcher="E_total", tol=1e-13, ref=-7.42984195401204}] +"CH3-BP-NO_CORR_GAPW.inp" = [{matcher="E_total", tol=5e-13, ref=-39.16560942438255}] +"H2O-admm-emd.inp" = [{matcher="M002", tol=1e-11, ref=-16.8569938021}] "H2-admm-rtp.inp" = [{matcher="E_total", tol=1e-12, ref=-0.76379607928513}] "H2-admm-rtp_restart.inp" = [{matcher="E_total", tol=1e-12, ref=-0.76379608071662}] #EOF diff --git a/tests/QS/regtest-admm-2/TEST_FILES.toml b/tests/QS/regtest-admm-2/TEST_FILES.toml index 2ee38cc9c0..05ad2ef243 100644 --- a/tests/QS/regtest-admm-2/TEST_FILES.toml +++ b/tests/QS/regtest-admm-2/TEST_FILES.toml @@ -1,8 +1,8 @@ -"CH3-BP-CAUCHY_SUBSPACE.inp" = [{matcher="E_total", tol=6e-14, ref=-7.36936246287966}] +"CH3-BP-CAUCHY_SUBSPACE.inp" = [{matcher="E_total", tol=6e-14, ref=-7.40042056457694}] "CH3-BP-CAUCHY_SUBSPACE_OT_OFF.inp" = [{matcher="E_total", tol=6e-14, ref=-7.40082080371464}] -"CH3-BP-CAUCHY.inp" = [{matcher="E_total", tol=1e-13, ref=-7.36936246287966}] +"CH3-BP-CAUCHY.inp" = [{matcher="E_total", tol=1e-13, ref=-7.40042056457693}] "CH3-BP-CAUCHY_OT_OFF.inp" = [{matcher="E_total", tol=6e-14, ref=-7.40082080371464}] -"CH4-BP-MO_DIAG.inp" = [{matcher="E_total", tol=2e-13, ref=-8.07859057522753}] -"CH4-BP-MO_NO_DIAG.inp" = [{matcher="E_total", tol=2e-13, ref=-8.07859057522753}] -"CH4-BP-NONE.inp" = [{matcher="E_total", tol=2e-13, ref=-8.07630758920436}] +"CH4-BP-MO_DIAG.inp" = [{matcher="E_total", tol=2e-13, ref=-8.07921108516316}] +"CH4-BP-MO_NO_DIAG.inp" = [{matcher="E_total", tol=2e-13, ref=-8.07921108516316}] +"CH4-BP-NONE.inp" = [{matcher="E_total", tol=2e-13, ref=-8.07712026700776}] #EOF diff --git a/tests/QS/regtest-admm-3/H2+-BLOCKED-PURIFY-FULL.inp b/tests/QS/regtest-admm-3/H2+-BLOCKED-PURIFY-FULL.inp index 1ef2a823d2..0d41d3b928 100644 --- a/tests/QS/regtest-admm-3/H2+-BLOCKED-PURIFY-FULL.inp +++ b/tests/QS/regtest-admm-3/H2+-BLOCKED-PURIFY-FULL.inp @@ -21,7 +21,7 @@ METHOD BLOCKED_PROJECTION_PURIFY_FULL &END AUXILIARY_DENSITY_MATRIX_METHOD &MGRID - CUTOFF 100 + CUTOFF 150 REL_CUTOFF 30 &END MGRID &POISSON @@ -37,6 +37,9 @@ MAX_SCF 10 SCF_GUESS ATOMIC &OT ON + LINESEARCH ADAPT + MINIMIZER CG + PRECONDITIONER FULL_ALL &END OT &END SCF &XC @@ -64,12 +67,12 @@ &END DFT &SUBSYS &CELL - ABC 8.0 8.0 8.0 + ABC 6.0 6.0 6.0 PERIODIC NONE &END CELL &COORD H 0.0 0.0 0.0 - H 5.0 0.0 0.0 + H 1.5 0.0 0.0 &END COORD &KIND H BASIS_SET SZV-MOLOPT-GTH diff --git a/tests/QS/regtest-admm-3/TEST_FILES.toml b/tests/QS/regtest-admm-3/TEST_FILES.toml index c8542da8b4..3286560f34 100644 --- a/tests/QS/regtest-admm-3/TEST_FILES.toml +++ b/tests/QS/regtest-admm-3/TEST_FILES.toml @@ -1,9 +1,9 @@ "CH4-BP-NONE_OT_OFF.inp" = [{matcher="E_total", tol=3e-14, ref=-8.07712136198516}] -"CH4-BP-CAUCHY_SUBSPACE.inp" = [{matcher="E_total", tol=2e-13, ref=-8.07859057522753}] +"CH4-BP-CAUCHY_SUBSPACE.inp" = [{matcher="E_total", tol=2e-13, ref=-8.07921108516316}] "CH4-BP-CAUCHY_SUBSPACE_OT_OFF.inp" = [{matcher="E_total", tol=3e-14, ref=-8.07921185105874}] -"CH4-BP-CAUCHY.inp" = [{matcher="E_total", tol=2e-13, ref=-8.07859057522754}] +"CH4-BP-CAUCHY.inp" = [{matcher="E_total", tol=2e-13, ref=-8.07921108516317}] "CH4-BP-CAUCHY_OT_OFF.inp" = [{matcher="E_total", tol=3e-14, ref=-8.07921185105874}] "H2+-BLOCKED-PURIFY-OFF.inp" = [{matcher="E_total", tol=2e-12, ref=-0.45795647554813002}] -"H2+-BLOCKED-PURIFY-FULL.inp" = [{matcher="E_total", tol=2e-07, ref=-0.49529003346435002}] +"H2+-BLOCKED-PURIFY-FULL.inp" = [{matcher="E_total", tol=2e-07, ref=-0.54540850236023}] "admm_dbcsr_thread_dist.inp" = [{matcher="E_total", tol=6e-07, ref=-217.925807548683224}] #EOF diff --git a/tests/QS/regtest-admm-4/TEST_FILES.toml b/tests/QS/regtest-admm-4/TEST_FILES.toml index c2dc4b864e..28e4bbca32 100644 --- a/tests/QS/regtest-admm-4/TEST_FILES.toml +++ b/tests/QS/regtest-admm-4/TEST_FILES.toml @@ -1,8 +1,8 @@ "H2+-BLOCKED-PURIFY-BLOCKED.inp" = [{matcher="E_total", tol=2e-12, ref=-0.49553675525916002}] -"2H2O-BLOCKED-PURIFY-OFF.inp" = [{matcher="E_total", tol=3e-13, ref=-34.07703448825141}] -"2H2O-BLOCKED-PURIFY-FULL.inp" = [{matcher="E_total", tol=3e-13, ref=-34.07711205541384}] -"2H2O-BLOCKED-PURIFY-BLOCKED.inp" = [{matcher="E_total", tol=3e-13, ref=-34.07703448825141}] -"MD-1.inp" = [{matcher="E_total", tol=2e-10, ref=-8.0907001008828097}] -"MD-2_OT.inp" = [{matcher="E_total", tol=1E-10, ref=-8.0881569069021495}] +"2H2O-BLOCKED-PURIFY-OFF.inp" = [{matcher="E_total", tol=3e-13, ref=-34.07863705853963}] +"2H2O-BLOCKED-PURIFY-FULL.inp" = [{matcher="E_total", tol=3e-13, ref=-34.07863652618566}] +"2H2O-BLOCKED-PURIFY-BLOCKED.inp" = [{matcher="E_total", tol=3e-13, ref=-34.07863705853961}] +"MD-1.inp" = [{matcher="E_total", tol=2e-10, ref=-8.09070543002518}] +"MD-2_OT.inp" = [{matcher="E_total", tol=1E-10, ref=-8.08817663309657}] "MD-2_no_OT.inp" = [{matcher="E_total", tol=2e-11, ref=-8.0881759470416394}] #EOF diff --git a/tests/QS/regtest-admm-dm/TEST_FILES.toml b/tests/QS/regtest-admm-dm/TEST_FILES.toml index 1fd26c68ba..6e0be2818d 100644 --- a/tests/QS/regtest-admm-dm/TEST_FILES.toml +++ b/tests/QS/regtest-admm-dm/TEST_FILES.toml @@ -1,11 +1,11 @@ # runs are executed in the same order as in this file # the second field tells which test should be run in order to compare with the last available output # see regtest/TEST_FILES -"CH3-BP-McWeeny.inp" = [{matcher="E_total", tol=2e-13, ref=-7.36936245523571}] -"CH3-BP-NONE_DM.inp" = [{matcher="E_total", tol=5e-13, ref=-7.36784986947964}] +"CH3-BP-McWeeny.inp" = [{matcher="E_total", tol=2e-13, ref=-7.40042056396486}] +"CH3-BP-NONE_DM.inp" = [{matcher="E_total", tol=5e-13, ref=-7.39772202069834}] "CH3-BP-NONE_DM_OT_OFF.inp" = [{matcher="E_total", tol=5.0E-14, ref=-7.39804787149080}] -"CH4-BP-NONE_DM.inp" = [{matcher="E_total", tol=2e-13, ref=-8.07630758920456}] +"CH4-BP-NONE_DM.inp" = [{matcher="E_total", tol=2e-13, ref=-8.07712026700795}] "CH4-BP-NONE_DM_OT_OFF.inp" = [{matcher="E_total", tol=5e-14, ref=-8.07712135364825}] -"2H2O-BLOCKED-NONE_DM.inp" = [{matcher="E_total", tol=3e-13, ref=-34.07703448825141}] +"2H2O-BLOCKED-NONE_DM.inp" = [{matcher="E_total", tol=3e-13, ref=-34.07863705853961}] "H2+-BLOCKED-NONE_DM.inp" = [{matcher="E_total", tol=2e-12, ref=-0.45795647554813002}] #EOF diff --git a/tests/QS/regtest-admm-gapw/H2+-BLOCKED-PURIFY-FULL.inp b/tests/QS/regtest-admm-gapw/H2+-BLOCKED-PURIFY-FULL.inp index 009639ef57..295332f90a 100644 --- a/tests/QS/regtest-admm-gapw/H2+-BLOCKED-PURIFY-FULL.inp +++ b/tests/QS/regtest-admm-gapw/H2+-BLOCKED-PURIFY-FULL.inp @@ -20,6 +20,10 @@ BLOCK_LIST 2 METHOD BLOCKED_PROJECTION_PURIFY_FULL &END AUXILIARY_DENSITY_MATRIX_METHOD + &MGRID + CUTOFF 150 + REL_CUTOFF 30 + &END MGRID &POISSON PERIODIC NONE PSOLVER MT @@ -30,9 +34,12 @@ &SCF EPS_SCF 1.0E-6 IGNORE_CONVERGENCE_FAILURE - MAX_SCF 5 + MAX_SCF 10 SCF_GUESS ATOMIC &OT ON + LINESEARCH ADAPT + MINIMIZER CG + PRECONDITIONER FULL_ALL &END OT &END SCF &XC @@ -60,12 +67,12 @@ &END DFT &SUBSYS &CELL - ABC 8.0 8.0 8.0 + ABC 6.0 6.0 6.0 PERIODIC NONE &END CELL &COORD H 0.0 0.0 0.0 - H 5.0 0.0 0.0 + H 1.5 0.0 0.0 &END COORD &KIND H BASIS_SET SZV-MOLOPT-GTH diff --git a/tests/QS/regtest-admm-gapw/MD-1.inp b/tests/QS/regtest-admm-gapw/MD-1.inp index b25cc5e23e..0d5cefe330 100644 --- a/tests/QS/regtest-admm-gapw/MD-1.inp +++ b/tests/QS/regtest-admm-gapw/MD-1.inp @@ -3,7 +3,7 @@ PROJECT MD-1 RUN_TYPE MD &TIMINGS - THRESHOLD 0.000000001 + THRESHOLD 0.1 &END TIMINGS &END GLOBAL @@ -43,6 +43,7 @@ MAX_SCF 10 SCF_GUESS ATOMIC &OT ON + PRECONDITIONER FULL_SINGLE_INVERSE &END OT &END SCF &XC @@ -71,7 +72,7 @@ &END DFT &SUBSYS &CELL - ABC 8.0 8.0 8.0 + ABC 6.0 6.0 6.0 PERIODIC NONE &END CELL &COORD diff --git a/tests/QS/regtest-admm-gapw/TEST_FILES.toml b/tests/QS/regtest-admm-gapw/TEST_FILES.toml index 529a970078..4a3d0ce3f7 100644 --- a/tests/QS/regtest-admm-gapw/TEST_FILES.toml +++ b/tests/QS/regtest-admm-gapw/TEST_FILES.toml @@ -3,20 +3,20 @@ # see regtest/TEST_FILES # These tests are a representative set of the GPW ADMM tests, but run under GAPW. The results differ # because of the highly non-convreged nature of the calculations (but agree for converged parameters) -"CH3-BP-MO_DIAG.inp" = [{matcher="E_total", tol=1e-12, ref=-7.34857884918408}] -"CH3-BP-MO_NO_DIAG.inp" = [{matcher="E_total", tol=1e-12, ref=-7.34857884918410}] -"CH3-BP-CAUCHY.inp" = [{matcher="E_total", tol=1e-12, ref=-7.34857884918407}] -"CH4-BP-CAUCHY_SUBSPACE.inp" = [{matcher="E_total", tol=1e-12, ref=-8.05244367959413}] -"H2+-BLOCKED-PURIFY-FULL.inp" = [{matcher="E_total", tol=1e-12, ref=-0.50560527586196}] +"CH3-BP-MO_DIAG.inp" = [{matcher="E_total", tol=1e-12, ref=-7.37962770836823}] +"CH3-BP-MO_NO_DIAG.inp" = [{matcher="E_total", tol=1e-12, ref=-7.37962770836824}] +"CH3-BP-CAUCHY.inp" = [{matcher="E_total", tol=1e-12, ref=-7.37962770836826}] +"CH4-BP-CAUCHY_SUBSPACE.inp" = [{matcher="E_total", tol=1e-12, ref=-8.05306368077473}] +"H2+-BLOCKED-PURIFY-FULL.inp" = [{matcher="E_total", tol=1e-12, ref=-0.54856281900786}] "H2O-ADMMP-OPTX.inp" = [{matcher="E_total", tol=1e-12, ref=-16.84585714177486}] "O2-triplet-ADMMS.inp" = [{matcher="E_total", tol=1e-10, ref=-31.31453544662221}] -"MD-1.inp" = [{matcher="E_total", tol=5e-10, ref=-8.05212222523879}] +"MD-1.inp" = [{matcher="E_total", tol=5e-10, ref=-8.042518859799019}] # these tests are only possible under GAPW since they involve ALL electron calculations -"H2-geo-ALL.inp" = [{matcher="E_total", tol=5e-10, ref=-1.15560300364748}] -"MD-2-ALL.inp" = [{matcher="E_total", tol=5e-10, ref=-8.05318571814679}] +"H2-geo-ALL.inp" = [{matcher="E_total", tol=5e-10, ref=-1.15560300475134}] +"MD-2-ALL.inp" = [{matcher="E_total", tol=5e-10, ref=-8.05320711716567}] # GAPW_XC tests -"H2-geo-XC.inp" = [{matcher="E_total", tol=5e-10, ref=-1.15201574159787}] +"H2-geo-XC.inp" = [{matcher="E_total", tol=5e-10, ref=-1.15201541750519}] "H2O-ADMMP-XC.inp" = [{matcher="E_total", tol=1e-12, ref=-16.85600729246631}] # GAPW ADMM with RTP -"H2O-admm-emd.inp" = [{matcher="M002", tol=1e-10, ref=-0.167606735386E+02}] +"H2O-admm-emd.inp" = [{matcher="M002", tol=1e-10, ref=-16.8535073307}] #EOF diff --git a/tests/QS/regtest-almo-2/TEST_FILES.toml b/tests/QS/regtest-almo-2/TEST_FILES.toml index b82bac2bca..c8b8c27284 100644 --- a/tests/QS/regtest-almo-2/TEST_FILES.toml +++ b/tests/QS/regtest-almo-2/TEST_FILES.toml @@ -3,7 +3,7 @@ "s-almo-no-deloc.inp" = [{matcher="M011", tol=2e-5, ref=-376.101195076451177}] "s-almo-no-deloc-odd-ne.inp" = [{matcher="M011", tol=2e-5, ref=-115.255611348790495}] "FH-chain.inp" = [{matcher="M011", tol=3e-10, ref=-98.108319997143496}] -"ion-pair.inp" = [{matcher="M011", tol=2e-13, ref=-115.006279639496825}] +"ion-pair.inp" = [{matcher="M011", tol=2e-13, ref=-115.00627966025637}] "LiF.inp" = [{matcher="M011", tol=4e-12, ref=-127.539319485641016}] "zero-electron-frag.inp" = [{matcher="M011", tol=1e-08, ref=-98.728605260047331}] "matrix-iterate.inp" = [{matcher="M011", tol=1e-09, ref=-127.379124535900814}] diff --git a/tests/QS/regtest-bs/TEST_FILES.toml b/tests/QS/regtest-bs/TEST_FILES.toml index 10c024c65f..f76c24c5af 100644 --- a/tests/QS/regtest-bs/TEST_FILES.toml +++ b/tests/QS/regtest-bs/TEST_FILES.toml @@ -4,9 +4,9 @@ # 1 compares the last total energy in the file # for details see cp2k/tools/do_regtest # tests simmetry breaking in initialization for spin polarized systems -"cu2cl6_m1_std.inp" = [{matcher="E_total", tol=2e-11, ref=-183.77482833928417}] -"cu2cl6_m3_std.inp" = [{matcher="E_total", tol=8e-11, ref=-169.43148332807669}] -"cu2cl6_m1_clp6cud9.inp" = [{matcher="E_total", tol=5e-13, ref=-183.98920658853234}] -"cu2cl6_m3_clp6cud9.inp" = [{matcher="E_total", tol=1e-12, ref=-183.76051965979829}] +"cu2cl6_m1_std.inp" = [{matcher="E_total", tol=2e-11, ref=-184.39569302685747}] +"cu2cl6_m3_std.inp" = [{matcher="E_total", tol=8e-11, ref=-184.45451587871787}] +"cu2cl6_m1_clp6cud9.inp" = [{matcher="E_total", tol=5e-13, ref=-183.94930042175494}] +"cu2cl6_m3_clp6cud9.inp" = [{matcher="E_total", tol=1e-12, ref=-184.42513728857304}] "o2.inp" = [{matcher="E_total", tol=6e-13, ref=-31.67129696553070}] #EOF diff --git a/tests/QS/regtest-gapw/TEST_FILES.toml b/tests/QS/regtest-gapw/TEST_FILES.toml index d7bc8ea532..99aff2169f 100644 --- a/tests/QS/regtest-gapw/TEST_FILES.toml +++ b/tests/QS/regtest-gapw/TEST_FILES.toml @@ -19,7 +19,7 @@ # keep special case alive "H-gapw-all.inp" = [{matcher="E_total", tol=2e-13, ref=-0.49303180665610002}] # test the full_all with LSD and GAPW -"He2-all.inp" = [{matcher="E_total", tol=3e-13, ref=-5.00398521082516}] +"He2-all.inp" = [{matcher="E_total", tol=3e-13, ref=-5.00429522513132}] "He2-all-md.inp" = [{matcher="E_total", tol=7e-10, ref=-5.02915069972336}] # new option : stride_xyz "H2O-gapw-gth-pvh.inp" = [{matcher="E_total", tol=3e-14, ref=-17.16034506414043}] diff --git a/tests/QS/regtest-gapw_xc/TEST_FILES.toml b/tests/QS/regtest-gapw_xc/TEST_FILES.toml index 9b2bd0ad6a..8fef542f9b 100644 --- a/tests/QS/regtest-gapw_xc/TEST_FILES.toml +++ b/tests/QS/regtest-gapw_xc/TEST_FILES.toml @@ -21,9 +21,9 @@ "H2S-gapw-gop-ot.inp" = [{matcher="E_total", tol=1e-12, ref=-11.25781830919806}] "H2S-gapw.inp" = [{matcher="E_total", tol=1e-12, ref=-11.26889653806702}] "H2S-gapw-ot.inp" = [{matcher="E_total", tol=1e-12, ref=-11.03322842961842}] -"He2-all.inp" = [{matcher="E_total", tol=1e-12, ref=-5.04694327579292}] -"He2-all-md.inp" = [{matcher="E_total", tol=1e-12, ref=-5.05329395966616}] -"HF_all_voronoi.inp" = [{matcher="E_total", tol=1e-12, ref=-24.54186566424670}] +"He2-all.inp" = [{matcher="E_total", tol=1e-12, ref=-5.04734948841606}] +"He2-all-md.inp" = [{matcher="E_total", tol=1e-10, ref=-5.05329395796308}] +"HF_all_voronoi.inp" = [{matcher="E_total", tol=1e-12, ref=-24.54186566500936}] "HF_gapw_TPSS.inp" = [{matcher="E_total", tol=1e-12, ref=-24.90253989256192}] "HF_voronoi.inp" = [{matcher="E_total", tol=1e-12, ref=-24.76676883471983}] "H_hf_gapw_forcepaw.inp" = [{matcher="E_total", tol=1e-12, ref=-0.42450556971821}] diff --git a/tests/QS/regtest-gpw-2-3/TEST_FILES.toml b/tests/QS/regtest-gpw-2-3/TEST_FILES.toml index bbb174f232..2f28132040 100644 --- a/tests/QS/regtest-gpw-2-3/TEST_FILES.toml +++ b/tests/QS/regtest-gpw-2-3/TEST_FILES.toml @@ -16,8 +16,8 @@ # Metadynamics with langevin on COLVAR "H2O_meta_langevin.inp" = [{matcher="E_total", tol=2e-07, ref=-17.16840571384963}] #gyration radius -"Au13ico_mtd.inp" = [{matcher="E_total", tol=5e-13, ref=-433.32355790139007}] +"Au13ico_mtd.inp" = [{matcher="E_total", tol=5e-13, ref=-434.3956435445884}] # rmsd AB -"Au12_rmsd_AB_mtd.inp" = [{matcher="E_total", tol=3e-11, ref=-397.79481882168199}] -"Au12_rmsd_A_mtd.inp" = [{matcher="E_total", tol=2e-11, ref=-397.77606999996829}] +"Au12_rmsd_AB_mtd.inp" = [{matcher="E_total", tol=3e-11, ref=-398.91130074125453}] +"Au12_rmsd_A_mtd.inp" = [{matcher="E_total", tol=2e-11, ref=-398.90196058523196}] #EOF diff --git a/tests/QS/regtest-gpw-4/TEST_FILES.toml b/tests/QS/regtest-gpw-4/TEST_FILES.toml index 9eb03c7a78..89b231a9f1 100644 --- a/tests/QS/regtest-gpw-4/TEST_FILES.toml +++ b/tests/QS/regtest-gpw-4/TEST_FILES.toml @@ -25,13 +25,13 @@ "H2O-debug-7.inp" = [{matcher="E_total", tol=4e-12, ref=-34.01122049558151}] "H2O-debug-8.inp" = [{matcher="M086", tol=4e-10, ref=-0.482971230807}] # new colvar -"C2H4-meta.inp" = [{matcher="E_total", tol=7e-14, ref=-14.34735860769572}] +"C2H4-meta.inp" = [{matcher="E_total", tol=7e-14, ref=-14.34745108304332}] # improved atomic_kind "test-pdb.inp" = [{matcher="E_total", tol=4e-12, ref=-115.77996962516318}] # Spin density DDAP charges "H2O+SC.inp" = [] # spin restraint -"spin_restraint.inp" = [{matcher="E_total", tol=9e-11, ref=-4.6386880246752602}] +"spin_restraint.inp" = [{matcher="E_total", tol=2e-10, ref=-4.63875114446213}] #New grouping colvar "H2O-meta_g.inp" = [{matcher="E_total", tol=2e-14, ref=-17.16168353866058}] #Colvar for hydronium @@ -49,13 +49,13 @@ # a system with a very small (1x1) KS matrix "H.inp" = [{matcher="E_total", tol=2e-13, ref=-0.40345508311902}] # one (ghost) atom has no basis set associated -"basis_none_1.inp" = [{matcher="E_total", tol=3e-12, ref=-17.10569678759877}] -"basis_none_2.inp" = [{matcher="E_total", tol=2e-12, ref=-17.11076726695875}] +"basis_none_1.inp" = [{matcher="E_total", tol=3e-12, ref=-17.10979009087199}] +"basis_none_2.inp" = [{matcher="E_total", tol=2e-12, ref=-17.11098029934005}] # cell opt with a restart "cell-1.inp" = [{matcher="M007", tol=1.0E-14, ref=-21.0495583581}] "cell-2.inp" = [{matcher="M007", tol=1.0E-14, ref=-21.0496558677}] #multiple ddapc restraints -"He3_multi_ddapc.inp" = [{matcher="E_total", tol=3e-09, ref=-7.33496694404064}] +"He3_multi_ddapc.inp" = [{matcher="E_total", tol=3e-09, ref=-7.58374882585469}] #many added MOS with LSD "N.inp" = [{matcher="E_total", tol=2e-13, ref=-9.66927782045851}] "N_notfixedMM.inp" = [{matcher="E_total", tol=2e-13, ref=-9.66080047890004}] diff --git a/tests/QS/regtest-gpw-9/TEST_FILES.toml b/tests/QS/regtest-gpw-9/TEST_FILES.toml index af0e921574..b726dada12 100644 --- a/tests/QS/regtest-gpw-9/TEST_FILES.toml +++ b/tests/QS/regtest-gpw-9/TEST_FILES.toml @@ -1,11 +1,11 @@ # "nlcc-mix.inp" = [{matcher="E_total", tol=1.0E-12, ref=-18.10530459905852}] -"C2H4_GRRM.inp" = [{matcher="E_total", tol=1.0E-12, ref=-13.924538806947320}] +"C2H4_GRRM.inp" = [{matcher="E_total", tol=1.0E-12, ref=-13.93037233386821}] "h2o_GRRM.inp" = [{matcher="M008", tol=8.0E-06, ref=1465.672}] -"C2H4_frozen_GRRM.inp" = [{matcher="E_total", tol=1.0E-12, ref=-13.924538806947320}] +"C2H4_frozen_GRRM.inp" = [{matcher="E_total", tol=1.0E-12, ref=-13.93037233386821}] "h2o_frozen_GRRM.inp" = [{matcher="M008", tol=8.0E-06, ref=872.278}] # -"C2H4_SCINE.inp" = [{matcher="E_total", tol=1.0E-12, ref=-13.137211552407610}] +"C2H4_SCINE.inp" = [{matcher="E_total", tol=1.0E-12, ref=-13.14346149279209}] "h2o_SCINE.inp" = [{matcher="M008", tol=8.0E-06, ref=1465.672}] "h2o_NEWTONX.inp" = [{matcher="M008", tol=8.0E-06, ref=1447.380}] # diff --git a/tests/QS/regtest-grid/TEST_FILES.toml b/tests/QS/regtest-grid/TEST_FILES.toml index d6f0c63628..dd2b77b93b 100644 --- a/tests/QS/regtest-grid/TEST_FILES.toml +++ b/tests/QS/regtest-grid/TEST_FILES.toml @@ -4,11 +4,11 @@ # 1 compares the last total energy in the file # for details see cp2k/tools/do_regtest -"simple_non-ortho_grid_auto.inp" = [{matcher="E_total", tol=1e-12, ref=-18.04976254476928}] -"simple_non-ortho_grid_validate.inp" = [{matcher="E_total", tol=1e-12, ref=-18.04976254476928}] -"simple_non-ortho_grid_ref.inp" = [{matcher="E_total", tol=1e-12, ref=-18.04976254476928}] -"simple_non-ortho_grid_cpu.inp" = [{matcher="E_total", tol=1e-12, ref=-18.04976254476928}] -"simple_non-ortho_grid_dgemm.inp" = [{matcher="E_total", tol=4e-08, ref=-18.05635361766292}] +"simple_non-ortho_grid_auto.inp" = [{matcher="E_total", tol=1e-12, ref=-20.18772690358848}] +"simple_non-ortho_grid_validate.inp" = [{matcher="E_total", tol=1e-12, ref=-20.18772690358842}] +"simple_non-ortho_grid_ref.inp" = [{matcher="E_total", tol=1e-12, ref=-20.18772690358846}] +"simple_non-ortho_grid_cpu.inp" = [{matcher="E_total", tol=1e-12, ref=-20.18772690358844}] +"simple_non-ortho_grid_dgemm.inp" = [{matcher="E_total", tol=4e-08, ref=-20.21657850204177}] "simple_ortho_grid_auto.inp" = [{matcher="E_total", tol=2e-14, ref=-21.04944231395059}] "simple_ortho_grid_validate.inp" = [{matcher="E_total", tol=2e-14, ref=-21.04944231395059}] diff --git a/tests/QS/regtest-hfx-ri-2/TEST_FILES.toml b/tests/QS/regtest-hfx-ri-2/TEST_FILES.toml index 30133f6512..eaa21c6764 100644 --- a/tests/QS/regtest-hfx-ri-2/TEST_FILES.toml +++ b/tests/QS/regtest-hfx-ri-2/TEST_FILES.toml @@ -1,9 +1,9 @@ #Testing the forces: "CH-hfx-ri-rho.inp" = [{matcher="M011", tol=1.0E-8, ref=-38.264743594934089}] -"CH-hfx-ri-mo.inp" = [{matcher="M011", tol=1.0E-9, ref=-38.267664144104820}] -"Ne-hfx-pbc-metric-rho.inp" = [{matcher="M011", tol=1.0E-9, ref=-636.720103843241191}] -"Ne-hfx-pbc-metric-mo.inp" = [{matcher="M011", tol=1.0E-9, ref=-635.511722336957519}] -"CH3-b3lyp-ADMM.inp" = [{matcher="M011", tol=1.0E-9, ref=-7.347189043204780}] +"CH-hfx-ri-mo.inp" = [{matcher="M011", tol=1.0E-9, ref=-38.26762811162275}] +"Ne-hfx-pbc-metric-rho.inp" = [{matcher="M011", tol=1.0E-9, ref=-636.7201343805863}] +"Ne-hfx-pbc-metric-mo.inp" = [{matcher="M011", tol=1.0E-9, ref=-635.5117521331225}] +"CH3-b3lyp-ADMM.inp" = [{matcher="M011", tol=1.0E-9, ref=-7.330092855579063}] "H2O-pbe0-stress-truncated.inp" = [{matcher="M031", tol=1.0E-8, ref=1.10578148678E+04}] "H2O-hfx-stress-identity.inp" = [{matcher="M031", tol=1.0E-8, ref=7.89429744040E+03}] #EOF diff --git a/tests/QS/regtest-hfx-ri/TEST_FILES.toml b/tests/QS/regtest-hfx-ri/TEST_FILES.toml index e3ee23bb02..e4cbf59681 100644 --- a/tests/QS/regtest-hfx-ri/TEST_FILES.toml +++ b/tests/QS/regtest-hfx-ri/TEST_FILES.toml @@ -1,9 +1,9 @@ "H2O-hfx-coulomb.inp" = [{matcher="E_total", tol=1.0E-09, ref=-75.96344483562591}] "H2O-hfx-identity.inp" = [{matcher="E_total", tol=2.0E-10, ref=-76.00818468795198}] -"H2O-hfx-periodic-ri-truncated.inp" = [{matcher="E_total", tol=1.0E-11, ref=-66.82684206238447}] -"H2O-hybrid-b3lyp.inp" = [{matcher="E_total", tol=1.0E-12, ref=-76.15902937273455}] -"CH-hfx-ri-mo.inp" = [{matcher="E_total", tol=1.0E-12, ref=-37.92293656310858}] +"H2O-hfx-periodic-ri-truncated.inp" = [{matcher="E_total", tol=1.0E-11, ref=-67.51965939381094}] +"H2O-hybrid-b3lyp.inp" = [{matcher="E_total", tol=1.0E-12, ref=-76.29352168308112}] +"CH-hfx-ri-mo.inp" = [{matcher="E_total", tol=1.0E-12, ref=-38.20089451245833}] "CH-hfx-ri-rho.inp" = [{matcher="E_total", tol=3.0E-10, ref=-38.26515058472813}] -"CH3-ADMM.inp" = [{matcher="E_total", tol=2.1E-12, ref=-7.36918745020503}] +"CH3-ADMM.inp" = [{matcher="E_total", tol=2.1E-12, ref=-7.40024840153753}] "CH3-hfx-converged.inp" = [{matcher="E_total", tol=1.0E-10, ref=-7.21317210062501}] -"Ne-hybrid-periodic-shortrange.inp" = [{matcher="E_total", tol=5.0E-12, ref=-772.96113247987876}] +"Ne-hybrid-periodic-shortrange.inp" = [{matcher="E_total", tol=5.0E-12, ref=-772.9611324742208}] diff --git a/tests/QS/regtest-hfx-stress/TEST_FILES.toml b/tests/QS/regtest-hfx-stress/TEST_FILES.toml index 3f382557d3..394b8d429e 100644 --- a/tests/QS/regtest-hfx-stress/TEST_FILES.toml +++ b/tests/QS/regtest-hfx-stress/TEST_FILES.toml @@ -1,7 +1,7 @@ # runs are executed in the same order as in this file # the second field tells which test should be run in order to compare with the last available output # see regtest/TEST_FILES -"ch3-admm.inp" = [{matcher="M031", tol=2e-08, ref=-7.17220679382E+04}] +"ch3-admm.inp" = [{matcher="M031", tol=2e-08, ref=-71722.0699231}] "ch3.inp" = [{matcher="M031", tol=7e-09, ref=2.83902801789E+05}] "ch4-admm.inp" = [{matcher="M031", tol=7e-06, ref=-7.10696315806E+04}] "h2o.inp" = [{matcher="M031", tol=2e-08, ref=1.26297506407E+05}] diff --git a/tests/QS/regtest-hfx-wfn-fitting/CH3-PBE0_TC.inp b/tests/QS/regtest-hfx-wfn-fitting/CH3-PBE0_TC.inp index de748b9bfe..c5e20f6caa 100644 --- a/tests/QS/regtest-hfx-wfn-fitting/CH3-PBE0_TC.inp +++ b/tests/QS/regtest-hfx-wfn-fitting/CH3-PBE0_TC.inp @@ -3,7 +3,7 @@ PROJECT CH3-PBE0_TC RUN_TYPE ENERGY_FORCE &TIMINGS - THRESHOLD 0.000000001 + THRESHOLD 0.1 &END TIMINGS &END GLOBAL @@ -36,6 +36,7 @@ MAX_SCF 10 SCF_GUESS ATOMIC &OT ON + PRECONDITIONER FULL_SINGLE_INVERSE &END OT &END SCF &XC @@ -65,7 +66,7 @@ &END DFT &SUBSYS &CELL - ABC 8.0 8.0 8.0 + ABC 6.0 6.0 6.0 PERIODIC NONE &END CELL &COORD diff --git a/tests/QS/regtest-hfx-wfn-fitting/TEST_FILES.toml b/tests/QS/regtest-hfx-wfn-fitting/TEST_FILES.toml index c92809099f..9d5f8940d4 100644 --- a/tests/QS/regtest-hfx-wfn-fitting/TEST_FILES.toml +++ b/tests/QS/regtest-hfx-wfn-fitting/TEST_FILES.toml @@ -1,13 +1,15 @@ # runs are executed in the same order as in this file # the second field tells which test should be run in order to compare with the last available output # see regtest/TEST_FILES -"CH3-HSE06.inp" = [{matcher="E_total", tol=3e-13, ref=-7.36850964071318}] -"CH3-PBE0.inp" = [{matcher="E_total", tol=1e-13, ref=-7.36936246287967}] -"CH3-PBE0_TC.inp" = [{matcher="E_total", tol=1e-13, ref=-7.35880126707143}] -"CH4-HSE06.inp" = [{matcher="E_total", tol=2e-13, ref=-8.07752172778785}] -"CH4-HSE06_2.inp" = [{matcher="E_total", tol=2e-13, ref=-8.07752172778785}] -"CH4-HSE06_TC_2.inp" = [{matcher="E_total", tol=2e-13, ref=-8.07752172778785}] -"CH4-rsLDA.inp" = [{matcher="E_total", tol=6e-13, ref=-8.48091146595489}] -"CH4-PBE0.inp" = [{matcher="E_total", tol=2e-13, ref=-8.07859057522753}] -"CH4-PBE0_TC.inp" = [{matcher="E_total", tol=2e-13, ref=-8.06493647354302}] +"CH3-HSE06.inp" = [{matcher="E_total", tol=3e-13, ref=-7.39963421450563}] +"CH3-PBE0.inp" = [{matcher="E_total", tol=1e-13, ref=-7.40042056457693}] +"CH3-PBE0_TC.inp" = [{matcher="E_total", tol=5e-13, ref=-7.38276500130079}] +"CH4-HSE06.inp" = [{matcher="E_total", tol=2e-13, ref=-8.07814462205586}] +"CH4-HSE06_2.inp" = [{matcher="E_total", tol=2e-13, ref=-8.07814462205586}] +"CH4-HSE06_TC_2.inp" = [{matcher="E_total", tol=2e-13, ref=-8.07814462205586}] +"CH4-rsLDA.inp" = [{matcher="E_total", tol=6e-13, ref=-8.48137510815148}] +"CH4-PBE0.inp" = [{matcher="E_total", tol=2e-13, ref=-8.07921108516317}] +"CH4-PBE0_TC.inp" = [{matcher="E_total", tol=2e-13, ref=-8.06556958118855}] #EOF + + diff --git a/tests/QS/regtest-hfx/TEST_FILES.toml b/tests/QS/regtest-hfx/TEST_FILES.toml index 3cf5b99e8f..b9e2764f88 100644 --- a/tests/QS/regtest-hfx/TEST_FILES.toml +++ b/tests/QS/regtest-hfx/TEST_FILES.toml @@ -3,26 +3,26 @@ # see regtest/TEST_FILES "H2O-hfx-1.inp" = [{matcher="E_total", tol=1.0E-14, ref=-75.88215405089232}] "H2O-hfx-2.inp" = [{matcher="E_total", tol=1.0E-14, ref=-75.88215405089235}] -"H2O-hfx-3.inp" = [{matcher="E_total", tol=6e-14, ref=-75.90339016479385}] +"H2O-hfx-3.inp" = [{matcher="E_total", tol=6e-14, ref=-75.94816659625211}] "CH-hfx-md.inp" = [{matcher="M002", tol=4e-11, ref=-0.382647034597E+02}] "CH-hfx-md-2.inp" = [{matcher="M002", tol=4e-11, ref=-38.26470346}] -"H2O_pw.inp" = [{matcher="M022", tol=1.0E-14, ref=-3.7204188635}] -"H2O_pw_a.inp" = [{matcher="M022", tol=1.0E-14, ref=-3.7270114713}] -"H2O_pw_b.inp" = [{matcher="M022", tol=1.0E-14, ref=-1.9046706475}] -"4H2O-disk.inp" = [{matcher="E_total", tol=3e-13, ref=-301.75610704460672}] -"4H2O-mix-disk-ram.inp" = [{matcher="E_total", tol=3e-13, ref=-301.75610704460672}] -"4H2O-mix-disk-ram-on-the-fly.inp" = [{matcher="E_total", tol=3e-13, ref=-301.75610704460672}] +"H2O_pw.inp" = [{matcher="M022", tol=1.0E-14, ref=-3.7909363318}] +"H2O_pw_a.inp" = [{matcher="M022", tol=1.0E-14, ref=-3.8596077254}] +"H2O_pw_b.inp" = [{matcher="M022", tol=1.0E-14, ref=-1.9225142273}] +"4H2O-disk.inp" = [{matcher="E_total", tol=3e-13, ref=-303.0074785907947}] +"4H2O-mix-disk-ram.inp" = [{matcher="E_total", tol=3e-13, ref=-303.0074785907935}] +"4H2O-mix-disk-ram-on-the-fly.inp" = [{matcher="E_total", tol=3e-13, ref=-303.00747859079473}] "H2-hfx-rtp.inp" = [{matcher="E_total", tol=3e-13, ref=-0.76693532081765}] "H2-hfx-emd.inp" = [{matcher="M002", tol=1.0E-14, ref=-0.766935659110E+00}] -"H2O-hfx-emd.inp" = [{matcher="M002", tol=1E-11, ref=-0.168759280417E+02}] -"H2O-hfx-emd-restart.inp" = [{matcher="M002", tol=1E-11, ref=-0.168759280417E+02}] -"H2O-hfx-emd-ngs.inp" = [{matcher="M002", tol=1E-11, ref=-0.154149026104E+02}] +"H2O-hfx-emd.inp" = [{matcher="M002", tol=1E-11, ref=-16.875928042}] +"H2O-hfx-emd-restart.inp" = [{matcher="M002", tol=1E-11, ref=-16.875928042}] +"H2O-hfx-emd-ngs.inp" = [{matcher="M002", tol=1E-11, ref=-15.8581093292}] "H2O-hfx-atprop.inp" = [{matcher="E_total", tol=8e-14, ref=-16.95511512921416}] -"H2O-hfx-ls-emd.inp" = [{matcher="M002", tol=1.0E-14, ref=-0.168398027926E+02}] +"H2O-hfx-ls-emd.inp" = [{matcher="M002", tol=1.0E-14, ref=-16.8398027926}] "H2O-hfx-ls-rtp.inp" = [{matcher="E_total", tol=1.0e-12, ref=-16.83980778496808}] "H2O-hfx-ls-rtp-bch.inp" = [{matcher="E_total", tol=1.0e-12, ref=-16.83980778496808}] "H2O-hfx-ls-emd-bch.inp" = [{matcher="M002", tol=1.0E-14, ref=-0.168398023991E+02}] -"H2O-hfx-ls-emd-ngs.inp" = [{matcher="M002", tol=1.0E-14, ref=-0.167496522883E+02}] +"H2O-hfx-ls-emd-ngs.inp" = [{matcher="M002", tol=1.0E-14, ref=-16.7860791145}] # "H2-full.inp" = [{matcher="E_total", tol=1.0E-13, ref=-8.52236909125538}] "H2-ADMM-full.inp" = [{matcher="E_total", tol=1.0E-13, ref=-8.85571255294376}] diff --git a/tests/QS/regtest-hole-funct/TEST_FILES.toml b/tests/QS/regtest-hole-funct/TEST_FILES.toml index 5179803b92..cffbbcf5ce 100644 --- a/tests/QS/regtest-hole-funct/TEST_FILES.toml +++ b/tests/QS/regtest-hole-funct/TEST_FILES.toml @@ -2,13 +2,13 @@ # the second field tells which test should be run in order to compare with the last available output # see regtest/TEST_FILES "CH_BeckeRoussel_R_0.0.inp" = [{matcher="E_total", tol=8e-14, ref=-5.83598205931274}] -"CH_BeckeRoussel_R_1.0.inp" = [{matcher="E_total", tol=7e-13, ref=-5.19566047832476}] +"CH_BeckeRoussel_R_1.0.inp" = [{matcher="E_total", tol=7e-13, ref=-5.25156401812066}] "H2O_BeckeRoussel_R_0.0.inp" = [{matcher="E_total", tol=1.0E-14, ref=-16.82229710762995}] "H2O_BeckeRoussel_R_1.0.inp" = [{matcher="E_total", tol=2e-14, ref=-13.79372850057247}] "H2O_LDA_HOLE_T_C_LR_1.0.inp" = [{matcher="E_total", tol=3e-14, ref=-13.38058290241284}] -"CH_LDA_HOLE_T_C_LR_1.0.inp" = [{matcher="E_total", tol=7e-11, ref=-4.41421605729251}] +"CH_LDA_HOLE_T_C_LR_1.0.inp" = [{matcher="E_total", tol=7e-11, ref=-4.51398796485936}] "H2O_PBE_HOLE_T_C_LR_1.0.inp" = [{matcher="E_total", tol=1.0E-14, ref=-13.36240854822981}] -"CH_PBE_HOLE_T_C_LR_1.0.inp" = [{matcher="E_total", tol=3e-11, ref=-4.53250307835148}] -"CH_GV09_1.0.inp" = [{matcher="E_total", tol=7e-10, ref=-4.4330776072512998}] +"CH_PBE_HOLE_T_C_LR_1.0.inp" = [{matcher="E_total", tol=3e-11, ref=-4.56517984014137}] +"CH_GV09_1.0.inp" = [{matcher="E_total", tol=7e-10, ref=-4.59872688440855}] "H2O_GV09_1.0.inp" = [{matcher="E_total", tol=1e-13, ref=-13.36025091212545}] #EOF diff --git a/tests/QS/regtest-hybrid-3/TEST_FILES.toml b/tests/QS/regtest-hybrid-3/TEST_FILES.toml index a1aafdf9b3..2bb5684b43 100644 --- a/tests/QS/regtest-hybrid-3/TEST_FILES.toml +++ b/tests/QS/regtest-hybrid-3/TEST_FILES.toml @@ -3,6 +3,6 @@ "H2O-hybrid-pbe0_shortcut.inp" = [{matcher="E_total", tol=3e-14, ref=-76.31995335312706}] "Li-hybrid-rcam-b3lyp.inp" = [{matcher="E_total", tol=3e-08, ref=-7.4460773270220502}] "Ne-hybrid-rcam-b3lyp.inp" = [{matcher="E_total", tol=1e-11, ref=-128.87260245488937}] -"Li-hybrid-MCY3.inp" = [{matcher="E_total", tol=1e-13, ref=-7.4632360271294296}] +"Li-hybrid-MCY3.inp" = [{matcher="E_total", tol=1e-13, ref=-7.46323602713238}] "Ne-hybrid-MCY3.inp" = [{matcher="E_total", tol=3e-12, ref=-128.86159937473883}] #EOF diff --git a/tests/QS/regtest-hybrid-4/TEST_FILES.toml b/tests/QS/regtest-hybrid-4/TEST_FILES.toml index f248112895..7e9ace7603 100644 --- a/tests/QS/regtest-hybrid-4/TEST_FILES.toml +++ b/tests/QS/regtest-hybrid-4/TEST_FILES.toml @@ -1,8 +1,8 @@ "H2_PW_HFX.inp" = [{matcher="M022", tol=1.0E-14, ref=-0.7221763379}] -"CH4-PBE0_TC.inp" = [{matcher="E_total", tol=2e-13, ref=-7.94392207394980}] -"CH3-PBE0_TC.inp" = [{matcher="E_total", tol=6e-14, ref=-7.34351803811805}] -"CH3-PBE0_TC_LRC.inp" = [{matcher="E_total", tol=2e-14, ref=-7.35848767039026}] -"CH4-PBE0_TC_LRC.inp" = [{matcher="E_total", tol=7e-14, ref=-7.96099821193431}] +"CH4-PBE0_TC.inp" = [{matcher="E_total", tol=2e-13, ref=-8.02278174435861}] +"CH3-PBE0_TC.inp" = [{matcher="E_total", tol=6e-14, ref=-7.34413892726513}] +"CH3-PBE0_TC_LRC.inp" = [{matcher="E_total", tol=2e-14, ref=-7.35910930579828}] +"CH4-PBE0_TC_LRC.inp" = [{matcher="E_total", tol=7e-14, ref=-8.04004177245016}] "farming-1.inp" = [] "Ne_hybrid-rcam-b3lyp_tc.inp" = [{matcher="E_total", tol=1e-09, ref=-128.87196715853946}] "Ne-periodic-shortrange.inp" = [{matcher="E_total", tol=1.0E-14, ref=-772.98184640121008}] diff --git a/tests/QS/regtest-lrigpw/TEST_FILES.toml b/tests/QS/regtest-lrigpw/TEST_FILES.toml index 66057a9651..aea5d89619 100644 --- a/tests/QS/regtest-lrigpw/TEST_FILES.toml +++ b/tests/QS/regtest-lrigpw/TEST_FILES.toml @@ -7,7 +7,7 @@ # LRIGPW "H2He_tz2p_lri.inp" = [{matcher="E_total", tol=6e-11, ref=-3.85505731292736}] "H2_tz2p_lri_diag.inp" = [{matcher="E_total", tol=4e-11, ref=-1.05776908391943}] -"H2_tz2p_lri_ot.inp" = [{matcher="E_total", tol=4e-11, ref=-1.10263848158573}] +"H2_tz2p_lri_ot.inp" = [{matcher="E_total", tol=4e-11, ref=-1.10894658811039}] "O2_opt_lribas.inp" = [{matcher="M046", tol=1.0E-14, ref=0.0001055025}] "O2_opt_lribas_contract.inp" = [{matcher="M046", tol=1.0E-14, ref=0.0107132670}] "O2_debug_ints.inp" = [] diff --git a/tests/QS/regtest-ls-rtp/H2O-ls-emd-ewindow.inp b/tests/QS/regtest-ls-rtp/H2O-ls-emd-ewindow.inp index a8498bb48e..8be81c5efc 100644 --- a/tests/QS/regtest-ls-rtp/H2O-ls-emd-ewindow.inp +++ b/tests/QS/regtest-ls-rtp/H2O-ls-emd-ewindow.inp @@ -66,7 +66,7 @@ &SCF EPS_SCF 1.0E-6 IGNORE_CONVERGENCE_FAILURE - MAX_SCF 2 + MAX_SCF 10 SCF_GUESS ATOMIC &OT ON ROTATION diff --git a/tests/QS/regtest-ls-rtp/TEST_FILES.toml b/tests/QS/regtest-ls-rtp/TEST_FILES.toml index b99dde1678..fc786cd730 100644 --- a/tests/QS/regtest-ls-rtp/TEST_FILES.toml +++ b/tests/QS/regtest-ls-rtp/TEST_FILES.toml @@ -4,18 +4,18 @@ # 1 compares the last total energy in the file # for details see cp2k/tools/do_regtest # test mulliken constraints -"H2O-ls-emd.inp" = [{matcher="E_total", tol=1e-11, ref=-17.08906866085189}] -"H2O-ls-emd-ewindow.inp" = [{matcher="M067", tol=2e-11, ref=0.05293807927656}] -"H2O-ls-emd-ngs.inp" = [{matcher="E_total", tol=2e-14, ref=-17.02550719518036}] +"H2O-ls-emd.inp" = [{matcher="E_total", tol=1e-11, ref=-17.08906866058686}] +"H2O-ls-emd-ewindow.inp" = [{matcher="M067", tol=6e-9, ref=2.23001754e-06}] +"H2O-ls-emd-ngs.inp" = [{matcher="E_total", tol=2e-14, ref=-17.05272806062556}] "H2O-ls-rtp-bch.inp" = [{matcher="E_total", tol=3e-14, ref=-17.08907706662020}] -"H2O-ls-rtp.inp" = [{matcher="E_total", tol=6e-14, ref=-17.08907732641316}] -"H2O-ls-rtp-scf-restart.inp" = [{matcher="E_total", tol=6e-14, ref=-17.08907732641317}] -"H2O-ls-emd-scf-restart.inp" = [{matcher="E_total", tol=1e-11, ref=-17.08906866085163}] -"H2O-ls-emd-mcweeny.inp" = [{matcher="E_total", tol=1e-11, ref=-17.08906866085162}] -"H2O-ls-emd-mcweeny-rt-restart.inp" = [{matcher="E_total", tol=1e-11, ref=-17.08905987362605}] +"H2O-ls-rtp.inp" = [{matcher="E_total", tol=6e-14, ref=-17.08907732641304}] +"H2O-ls-rtp-scf-restart.inp" = [{matcher="E_total", tol=6e-14, ref=-17.08907732641303}] +"H2O-ls-emd-scf-restart.inp" = [{matcher="E_total", tol=1e-11, ref=-17.08906866058683}] +"H2O-ls-emd-mcweeny.inp" = [{matcher="E_total", tol=1e-11, ref=-17.08906866058739}] +"H2O-ls-emd-mcweeny-rt-restart.inp" = [{matcher="E_total", tol=1e-11, ref=-17.08905987313443}] "emd-KG.inp" = [{matcher="E_total", tol=1e-14, ref=-18.11820186591314}] "H2plus-ls-rtp.inp" = [{matcher="E_total", tol=2e-12, ref=-0.52809706445746}] "H2plus-ls-rtp2.inp" = [{matcher="E_total", tol=3e-13, ref=-0.53624161700164}] -"H2O-ls-emd-mixing.inp" = [{matcher="E_total", tol=2e-11, ref=-17.08894042116007}] +"H2O-ls-emd-mixing.inp" = [{matcher="E_total", tol=2e-11, ref=-17.08894042167865}] "Ar_mixed_aa_planar-rtp-osc-field.inp" = [{matcher="E_total", tol=8e-13, ref=-21.07372556817139}] #EOF diff --git a/tests/QS/regtest-lsroks/TEST_FILES.toml b/tests/QS/regtest-lsroks/TEST_FILES.toml index 0c2028bfbf..e32a384444 100644 --- a/tests/QS/regtest-lsroks/TEST_FILES.toml +++ b/tests/QS/regtest-lsroks/TEST_FILES.toml @@ -1,5 +1,5 @@ -"O2.inp" = [{matcher="E_total", tol=1e-12, ref=-31.38777641185785}] -"O2_pbe0.inp" = [{matcher="E_total", tol=1e-12, ref=-31.93896892726076}] +"O2.inp" = [{matcher="E_total", tol=1e-12, ref=-31.53474098645334}] +"O2_pbe0.inp" = [{matcher="E_total", tol=1e-12, ref=-31.94953055181348}] #O2_loc_wan_jac.inp 99 1e-10 13.2816505274 #mO2_mo_cubes.inp 11 1e-12 -31.387776411857825 "ch2o_rs.inp" = [{matcher="E_total", tol=2e-08, ref=-22.5843713873}] diff --git a/tests/QS/regtest-meta/TEST_FILES.toml b/tests/QS/regtest-meta/TEST_FILES.toml index 3b9fae0ee1..8e2c8d6dbd 100644 --- a/tests/QS/regtest-meta/TEST_FILES.toml +++ b/tests/QS/regtest-meta/TEST_FILES.toml @@ -3,6 +3,6 @@ # 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-IP-meta.inp" = [{matcher="M002", tol=2e-11, ref=-0.171588390000E+02}] +"H2O-IP-meta.inp" = [{matcher="M002", tol=2e-11, ref=-17.1588389968}] "acid_water_meta.inp" = [{matcher="E_total", tol=8e-14, ref=-79.84585655596871}] #EOF diff --git a/tests/QS/regtest-mp2-4/TEST_FILES.toml b/tests/QS/regtest-mp2-4/TEST_FILES.toml index f813f97cdd..172fc2498e 100644 --- a/tests/QS/regtest-mp2-4/TEST_FILES.toml +++ b/tests/QS/regtest-mp2-4/TEST_FILES.toml @@ -1,3 +1,3 @@ "H2O_NO_HFX.inp" = [{matcher="M011", tol=2e-13, ref=-17.253519557463612}] -"H2O_ADMM_MP2.inp" = [{matcher="M011", tol=2e-11, ref=-17.098151921486696}] +"H2O_ADMM_MP2.inp" = [{matcher="M011", tol=2e-11, ref=-17.09815195080925}] #EOF diff --git a/tests/QS/regtest-nonortho/TEST_FILES.toml b/tests/QS/regtest-nonortho/TEST_FILES.toml index 2851fd4e0f..10e2575ae7 100644 --- a/tests/QS/regtest-nonortho/TEST_FILES.toml +++ b/tests/QS/regtest-nonortho/TEST_FILES.toml @@ -1,8 +1,8 @@ -"graphite.inp" = [{matcher="M002", tol=2e-09, ref=-0.195249325151E+02}] -"graphite2.inp" = [{matcher="M002", tol=3e-09, ref=-0.197272966932E+02}] -"graphite3.inp" = [{matcher="M002", tol=2e-09, ref=-0.195249325151E+02}] +"graphite.inp" = [{matcher="M002", tol=2e-09, ref=-20.0284258918}] +"graphite2.inp" = [{matcher="M002", tol=3e-09, ref=-20.2857481137}] +"graphite3.inp" = [{matcher="M002", tol=2e-09, ref=-20.0284258943}] "graphite-stm.inp" = [] -"graphite-lumo.inp" = [{matcher="E_gap_DFT", tol=1.0E-14, ref=-15.517030}] -"graph_b111.inp" = [{matcher="M031", tol=1.0E-10, ref=2.15956187930E+05}] -"graph_b111_gapw.inp" = [{matcher="M031", tol=1.0E-10, ref=1.70660769662E+05}] +"graphite-lumo.inp" = [{matcher="E_gap_DFT", tol=1.0E-14, ref=-14.594757}] +"graph_b111.inp" = [{matcher="M031", tol=1.0E-10, ref=216400.495062}] +"graph_b111_gapw.inp" = [{matcher="M031", tol=1.0E-10, ref=170911.746350}] #EOF diff --git a/tests/QS/regtest-optbas/TEST_FILES.toml b/tests/QS/regtest-optbas/TEST_FILES.toml index 1d49e7f74e..e1a855c727 100644 --- a/tests/QS/regtest-optbas/TEST_FILES.toml +++ b/tests/QS/regtest-optbas/TEST_FILES.toml @@ -1,6 +1,6 @@ # test optimize basis -"H2O-ref.inp" = [{matcher="E_total", tol=9e-14, ref=-17.02896604845343}] -"H2-ref.inp" = [{matcher="E_total", tol=9e-14, ref=-1.11824989194243}] -"opt-1.inp" = [{matcher="M055", tol=1e-14, ref=-0.46916008E+03}] -"opt-2.inp" = [{matcher="M055", tol=1e-14, ref=-0.55279835E+03}] +"H2O-ref.inp" = [{matcher="E_total", tol=9e-14, ref=-17.14511746615613}] +"H2-ref.inp" = [{matcher="E_total", tol=9e-14, ref=-1.11836893446203}] +"opt-1.inp" = [{matcher="M055", tol=1e-14, ref=-455.31086}] +"opt-2.inp" = [{matcher="M055", tol=1e-14, ref=-539.04140}] #EOF diff --git a/tests/QS/regtest-ot-1/H2O-OT-3.inp b/tests/QS/regtest-ot-1/H2O-OT-3.inp index bd9f793c74..312b96b365 100644 --- a/tests/QS/regtest-ot-1/H2O-OT-3.inp +++ b/tests/QS/regtest-ot-1/H2O-OT-3.inp @@ -38,6 +38,7 @@ IGNORE_CONVERGENCE_FAILURE SCF_GUESS RESTART &OT ON + GOLD_TARGET 0.2 LINESEARCH GOLD &END OT &END SCF diff --git a/tests/QS/regtest-ot-1/H2O-OT-4.inp b/tests/QS/regtest-ot-1/H2O-OT-4.inp index d2308d3902..b7afb11059 100644 --- a/tests/QS/regtest-ot-1/H2O-OT-4.inp +++ b/tests/QS/regtest-ot-1/H2O-OT-4.inp @@ -41,6 +41,7 @@ EPS_SCF 1.0E-4 SCF_GUESS RESTART &OT ON + PRECONDITIONER FULL_SINGLE_INVERSE &END OT &END SCF &XC diff --git a/tests/QS/regtest-ot-1/H2O.inp b/tests/QS/regtest-ot-1/H2O.inp index 64380d2fc6..bb2599e14c 100644 --- a/tests/QS/regtest-ot-1/H2O.inp +++ b/tests/QS/regtest-ot-1/H2O.inp @@ -25,7 +25,7 @@ EPS_DEFAULT 1.0E-8 &END QS &SCF - EPS_SCF 1.0E-4 + EPS_SCF 1.0E-7 SCF_GUESS ATOMIC &END SCF &XC diff --git a/tests/QS/regtest-ot-1/TEST_FILES.toml b/tests/QS/regtest-ot-1/TEST_FILES.toml index 19376fad58..9886d0905f 100644 --- a/tests/QS/regtest-ot-1/TEST_FILES.toml +++ b/tests/QS/regtest-ot-1/TEST_FILES.toml @@ -3,36 +3,36 @@ # 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.inp" = [{matcher="E_total", tol=4.0E-14, ref=-17.13993294347306}] +"H2O.inp" = [{matcher="E_total", tol=4.0E-14, ref=-17.13993294543965}] "H2O-print.inp" = [{matcher="E_total", tol=4.0E-14, ref=-17.13993294347306}] #restart "H2O-OT-1.inp" = [{matcher="E_total", tol=8e-13, ref=-17.13993288711863}] #restart -"H2O-OT-2.inp" = [{matcher="E_total", tol=8e-14, ref=-17.13993271169253}] +"H2O-OT-2.inp" = [{matcher="E_total", tol=8e-13, ref=-17.13993271169253}] #restart -"H2O-OT-3.inp" = [{matcher="E_total", tol=7e-14, ref=-17.14010565296123}] +"H2O-OT-3.inp" = [{matcher="E_total", tol=5e-13, ref=-17.14010566226161}] #restart -"H2O-OT-4.inp" = [{matcher="E_total", tol=1e-13, ref=-17.13983663796186}] +"H2O-OT-4.inp" = [{matcher="E_total", tol=5e-13, ref=-17.13983665026421}] # restart, state selective -"H2O-OT-5.inp" = [{matcher="E_total", tol=5e-14, ref=-17.14028120016578}] +"H2O-OT-5.inp" = [{matcher="E_total", tol=5e-13, ref=-17.1402812001055}] # LSD -"H2-1.inp" = [{matcher="E_total", tol=4e-13, ref=-0.81434928939885998}] -"H2-2.inp" = [{matcher="E_total", tol=8e-13, ref=-0.80551808334119002}] -"H2-3.inp" = [{matcher="E_total", tol=6e-13, ref=-0.81893458480536996}] +"H2-1.inp" = [{matcher="E_total", tol=4e-13, ref=-0.95635366102509}] +"H2-2.inp" = [{matcher="E_total", tol=8e-13, ref=-0.93159042605284}] +"H2-3.inp" = [{matcher="E_total", tol=6e-13, ref=-0.95764459888284}] # more complete OT testing "Ar-14.inp" = [{matcher="E_total", tol=4e-13, ref=-20.95260103651540}] "Ar-15.inp" = [{matcher="E_total", tol=3e-13, ref=-20.949153287444471}] "Ar-16.inp" = [{matcher="E_total", tol=4e-13, ref=-20.95260103651540}] -"Ar-17.inp" = [{matcher="E_total", tol=4e-13, ref=-20.94915310647679}] +"Ar-17.inp" = [{matcher="E_total", tol=4e-13, ref=-20.9491532959661}] "Ar-18.inp" = [{matcher="E_total", tol=4e-13, ref=-20.95260103651540}] -"Ar-19.inp" = [{matcher="E_total", tol=4e-13, ref=-20.949153294889189}] +"Ar-19.inp" = [{matcher="E_total", tol=4e-13, ref=-20.94915329652572}] "Ar-20.inp" = [{matcher="E_total", tol=4e-13, ref=-20.95260103651540}] -"Ar-21.inp" = [{matcher="E_total", tol=3e-13, ref=-20.949153295811559}] +"Ar-21.inp" = [{matcher="E_total", tol=3e-13, ref=-20.94915329659558}] # OT and occuation "H2O-7.inp" = [{matcher="E_total", tol=5.0E-14, ref=-16.61131960956056}] -"H2O-8.inp" = [{matcher="E_total", tol=2e-07, ref=-16.810982640293279}] -"H2O-9.inp" = [{matcher="E_total", tol=3e-09, ref=-16.811010284996321}] -"H2O-10.inp" = [{matcher="E_total", tol=2e-10, ref=-16.811011547670141}] +"H2O-8.inp" = [{matcher="E_total", tol=2e-07, ref=-16.81101121139572}] +"H2O-9.inp" = [{matcher="E_total", tol=3e-09, ref=-16.81101157587646}] +"H2O-10.inp" = [{matcher="E_total", tol=2e-10, ref=-16.81101157588671}] # OT ASPC "H2O-OT-ASPC-1.inp" = [{matcher="E_total", tol=4e-14, ref=-17.13993294752105}] "H2O-OT-ASPC-2.inp" = [{matcher="E_total", tol=3e-14, ref=-17.13994191008365}] diff --git a/tests/QS/regtest-ot-2/CH4-1.inp b/tests/QS/regtest-ot-2/CH4-1.inp new file mode 100644 index 0000000000..c54f8203d2 --- /dev/null +++ b/tests/QS/regtest-ot-2/CH4-1.inp @@ -0,0 +1,62 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT_NAME CH4 + RUN_TYPE ENERGY +&END GLOBAL + +&FORCE_EVAL + METHOD QS + &DFT + BASIS_SET_FILE_NAME BASIS_MOLOPT + POTENTIAL_FILE_NAME GTH_POTENTIALS + &MGRID + CUTOFF 300 + &END MGRID + &QS + EPS_DEFAULT 1.E-10 + &END QS + &SCF + EPS_SCF 1.E-06 + MAX_SCF 10 + SCF_GUESS ATOMIC + &OT T + LINESEARCH ADAPT + MINIMIZER CG + PRECONDITIONER FULL_SINGLE_INVERSE + &END OT + &OUTER_SCF T + EPS_SCF 1.E-06 + MAX_SCF 10 + &END OUTER_SCF + &END SCF + &XC + &XC_FUNCTIONAL PADE + &END XC_FUNCTIONAL + &END XC + &END DFT + &SUBSYS + &CELL + ABC 7.0 7.0 7.0 + &END CELL + &COORD + UNIT bohr + C 0.00026474546374 -0.00004944796225 0.00002011067719 + H -1.55635438095221 1.24733156953716 -0.70878205698662 + H 1.24690064087469 1.55729579391513 0.70759640303611 + H 1.55553937841721 -1.24908941102871 -0.70744831954402 + H -1.24924039242637 -1.55494872170066 0.70839433108420 + &END COORD + &KIND C + BASIS_SET ORB DZVP-MOLOPT-SR-GTH + POTENTIAL GTH-PBE-q4 + &END KIND + &KIND H + BASIS_SET ORB DZVP-MOLOPT-SR-GTH + POTENTIAL GTH-PBE-q1 + &END KIND + &TOPOLOGY + &CENTER_COORDINATES + &END CENTER_COORDINATES + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/QS/regtest-ot-2/CH4-2.inp b/tests/QS/regtest-ot-2/CH4-2.inp new file mode 100644 index 0000000000..d0b516a6d1 --- /dev/null +++ b/tests/QS/regtest-ot-2/CH4-2.inp @@ -0,0 +1,64 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT_NAME CH4 + RUN_TYPE ENERGY +&END GLOBAL + +&FORCE_EVAL + METHOD QS + &DFT + BASIS_SET_FILE_NAME BASIS_MOLOPT + POTENTIAL_FILE_NAME GTH_POTENTIALS + &MGRID + CUTOFF 300 + &END MGRID + &QS + EPS_DEFAULT 1.E-10 + &END QS + &SCF + EPS_DIIS 5.E-02 + EPS_SCF 1.E-07 + MAX_SCF 8 + SCF_GUESS ATOMIC + &OT T + LINESEARCH ADAPT + MAX_SCF_DIIS 50 + MINIMIZER CG + PRECONDITIONER FULL_SINGLE_INVERSE + &END OT + &OUTER_SCF T + EPS_SCF 1.E-07 + MAX_SCF 10 + &END OUTER_SCF + &END SCF + &XC + &XC_FUNCTIONAL PADE + &END XC_FUNCTIONAL + &END XC + &END DFT + &SUBSYS + &CELL + ABC 7.0 7.0 7.0 + &END CELL + &COORD + UNIT bohr + C 0.00026474546374 -0.00004944796225 0.00002011067719 + H -1.55635438095221 1.24733156953716 -0.70878205698662 + H 1.24690064087469 1.55729579391513 0.70759640303611 + H 1.55553937841721 -1.24908941102871 -0.70744831954402 + H -1.24924039242637 -1.55494872170066 0.70839433108420 + &END COORD + &KIND C + BASIS_SET ORB DZVP-MOLOPT-SR-GTH + POTENTIAL GTH-PBE-q4 + &END KIND + &KIND H + BASIS_SET ORB DZVP-MOLOPT-SR-GTH + POTENTIAL GTH-PBE-q1 + &END KIND + &TOPOLOGY + &CENTER_COORDINATES + &END CENTER_COORDINATES + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/QS/regtest-ot-2/CH4-3.inp b/tests/QS/regtest-ot-2/CH4-3.inp new file mode 100644 index 0000000000..41f76976e2 --- /dev/null +++ b/tests/QS/regtest-ot-2/CH4-3.inp @@ -0,0 +1,63 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT_NAME CH4 + RUN_TYPE ENERGY +&END GLOBAL + +&FORCE_EVAL + METHOD QS + &DFT + BASIS_SET_FILE_NAME BASIS_MOLOPT + POTENTIAL_FILE_NAME GTH_POTENTIALS + &MGRID + CUTOFF 300 + &END MGRID + &QS + EPS_DEFAULT 1.E-10 + &END QS + &SCF + EPS_DIIS 5.E-01 + EPS_SCF 1.E-07 + MAX_SCF 8 + SCF_GUESS ATOMIC + &OT T + MAX_SCF_DIIS 50 + MINIMIZER DIIS + PRECONDITIONER FULL_SINGLE_INVERSE + &END OT + &OUTER_SCF T + EPS_SCF 1.E-07 + MAX_SCF 10 + &END OUTER_SCF + &END SCF + &XC + &XC_FUNCTIONAL PADE + &END XC_FUNCTIONAL + &END XC + &END DFT + &SUBSYS + &CELL + ABC 7.0 7.0 7.0 + &END CELL + &COORD + UNIT bohr + C 0.00026474546374 -0.00004944796225 0.00002011067719 + H -1.55635438095221 1.24733156953716 -0.70878205698662 + H 1.24690064087469 1.55729579391513 0.70759640303611 + H 1.55553937841721 -1.24908941102871 -0.70744831954402 + H -1.24924039242637 -1.55494872170066 0.70839433108420 + &END COORD + &KIND C + BASIS_SET ORB DZVP-MOLOPT-SR-GTH + POTENTIAL GTH-PBE-q4 + &END KIND + &KIND H + BASIS_SET ORB DZVP-MOLOPT-SR-GTH + POTENTIAL GTH-PBE-q1 + &END KIND + &TOPOLOGY + &CENTER_COORDINATES + &END CENTER_COORDINATES + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/QS/regtest-ot-2/TEST_FILES.toml b/tests/QS/regtest-ot-2/TEST_FILES.toml index 88e467a837..1bb509c6ea 100644 --- a/tests/QS/regtest-ot-2/TEST_FILES.toml +++ b/tests/QS/regtest-ot-2/TEST_FILES.toml @@ -5,37 +5,37 @@ # for details see cp2k/tools/do_regtest # some tests of restricted "N3-1.inp" = [{matcher="E_total", tol=1e-13, ref=-29.598211761677990}] -"N3-2.inp" = [{matcher="E_total", tol=1e-11, ref=-29.659321253359352}] +"N3-2.inp" = [{matcher="E_total", tol=1e-11, ref=-29.65939373138649}] # some tests of SIC needs restarting from N3-1 for stability # teo: no need anymore due to the new way of handling the restart # file. it's not overwritten anymore.. -"N3-3.inp" = [{matcher="E_total", tol=3e-10, ref=-29.491040406465800}] -"N3-4.inp" = [{matcher="E_total", tol=3e-11, ref=-29.213932668608030}] -"N3-5.inp" = [{matcher="E_total", tol=5e-11, ref=-29.506368574290280}] -"N3-6.inp" = [{matcher="E_total", tol=2e-10, ref=-29.471559007370779}] -"N3-7.inp" = [{matcher="E_total", tol=4e-11, ref=-29.342459964811640}] -"N3-8.inp" = [{matcher="E_total", tol=2e-11, ref=-27.495888805583650}] +"N3-3.inp" = [{matcher="E_total", tol=3e-10, ref=-29.49122674036549}] +"N3-4.inp" = [{matcher="E_total", tol=3e-11, ref=-29.21535560440269}] +"N3-5.inp" = [{matcher="E_total", tol=5e-11, ref=-29.50709985381931}] +"N3-6.inp" = [{matcher="E_total", tol=2e-10, ref=-29.47190049770736}] +"N3-7.inp" = [{matcher="E_total", tol=4e-11, ref=-29.35328159461529}] +"N3-8.inp" = [{matcher="E_total", tol=2e-11, ref=-27.52917558728047}] "N3-9.inp" = [{matcher="E_total", tol=8e-07, ref=-29.518552099878299}] "N3-10.inp" = [{matcher="E_total", tol=2e-12, ref=-29.768854965665940}] # further sics "H2O-sic-ad-1.inp" = [{matcher="E_total", tol=6e-14, ref=-16.09479367271414}] -"H2O-sic-ad-2.inp" = [{matcher="E_total", tol=4e-14, ref=-16.19211475613392}] +"H2O-sic-ad-2.inp" = [{matcher="E_total", tol=4e-14, ref=-16.19214132901788}] # running H LSD -"H-1.inp" = [{matcher="E_total", tol=1e-13, ref=-0.4874782292714}] +"H-1.inp" = [{matcher="E_total", tol=1e-13, ref=-0.48748052127266}] "H-2.inp" = [{matcher="E_total", tol=8e-14, ref=-0.48747588716604001}] # elec_conf "H2O-1.inp" = [{matcher="E_total", tol=5e-14, ref=-15.42239209735920}] # outer scf with FULL_ALL -"H2O.inp" = [{matcher="E_total", tol=4e-13, ref=-17.16150637179184}] +"H2O.inp" = [{matcher="E_total", tol=4e-13, ref=-17.1615063648948}] # different parallel distributions "H2O-dist-1.inp" = [{matcher="E_total", tol=8e-14, ref=-34.28553811389267}] "H2O-dist-2.inp" = [{matcher="E_total", tol=8e-14, ref=-34.28553811389267}] "H2O-dist-3.inp" = [{matcher="E_total", tol=8e-14, ref=-34.28553811389267}] "H2O-dist-4.inp" = [{matcher="E_total", tol=8e-14, ref=-34.28553811389267}] "H2O-dist-8.inp" = [{matcher="E_total", tol=9e-14, ref=-33.47012389900991}] -"H2_trip.inp" = [{matcher="E_total", tol=2e-12, ref=-0.71619563505473}] -"C-sic-1.inp" = [{matcher="E_total", tol=5e-13, ref=-5.25260234791279}] -"C-sic-2.inp" = [{matcher="E_total", tol=1e-13, ref=-5.28420620593518}] +"H2_trip.inp" = [{matcher="E_total", tol=2e-12, ref=-0.71740623265306}] +"C-sic-1.inp" = [{matcher="E_total", tol=5e-13, ref=-5.30145304131208}] +"C-sic-2.inp" = [{matcher="E_total", tol=1e-13, ref=-5.32760575352303}] # ot with fractional occupations "C_ot.inp" = [{matcher="E_total", tol=1e-13, ref=-5.33746454516253}] # use of the fermi distribution @@ -48,4 +48,8 @@ "H2O-broy.inp" = [{matcher="E_total", tol=5.0E-14, ref=-15.92280592863554}] #BASIC_SPATIAL_DISTRIBUTION test "H2O-dist-17.inp" = [{matcher="E_total", tol=9e-14, ref=-33.47012389900991}] +#CG ADAPT/DIIS tests +"CH4-1.inp" = [{matcher="E_total", tol=1e-13, ref=-7.94506870641918}] +"CH4-2.inp" = [{matcher="E_total", tol=1e-13, ref=-7.94506870642183}] +"CH4-3.inp" = [{matcher="E_total", tol=1e-13, ref=-7.94506870642185}] #EOF diff --git a/tests/QS/regtest-ot-refine-2/TEST_FILES.toml b/tests/QS/regtest-ot-refine-2/TEST_FILES.toml index cb82f5b8de..b113dd423e 100644 --- a/tests/QS/regtest-ot-refine-2/TEST_FILES.toml +++ b/tests/QS/regtest-ot-refine-2/TEST_FILES.toml @@ -3,24 +3,24 @@ # 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_ot_chol_1.inp" = [{matcher="E_total", tol=9e-14, ref=-17.09532117669215}] +"h2o_ot_chol_1.inp" = [{matcher="E_total", tol=9e-14, ref=-17.13939625476762}] "h2o_ot_chol_diis_1.inp" = [{matcher="E_total", tol=2e-14, ref=-17.13847256795214}] -"h2o_ot_lwdn_1.inp" = [{matcher="E_total", tol=1e-13, ref=-17.09607220197871}] +"h2o_ot_lwdn_1.inp" = [{matcher="E_total", tol=1e-13, ref=-17.13940496212205}] "h2o_ot_lwdn_diis_1.inp" = [{matcher="E_total", tol=3e-14, ref=-17.13832134601361}] -"o2_ot_chol_1.inp" = [{matcher="E_total", tol=2e-13, ref=-31.70785812513002}] +"o2_ot_chol_1.inp" = [{matcher="E_total", tol=2e-13, ref=-31.80544971341136}] "o2_ot_chol_diis_1.inp" = [{matcher="E_total", tol=3e-14, ref=-31.82229826058755}] -"o2_ot_lwdn_1.inp" = [{matcher="E_total", tol=2e-13, ref=-31.70373819277881}] +"o2_ot_lwdn_1.inp" = [{matcher="E_total", tol=2e-13, ref=-31.80618657850709}] "o2_ot_lwdn_diis_1.inp" = [{matcher="E_total", tol=3e-14, ref=-31.81621403029244}] -"h2o_ot_precond_2.inp" = [{matcher="E_total", tol=1.0E-14, ref=-15.99989407904090}] -"h2o_ot_precond_3.inp" = [{matcher="E_total", tol=1.0E-14, ref=-15.99989407904090}] +"h2o_ot_precond_2.inp" = [{matcher="E_total", tol=1.0E-14, ref=-16.08174174751052}] +"h2o_ot_precond_3.inp" = [{matcher="E_total", tol=1.0E-14, ref=-16.08174174751053}] "h2o_ot_precond_5.inp" = [{matcher="E_total", tol=1.0E-14, ref=-15.99918948167220}] "h2o_ot_precond_6.inp" = [{matcher="E_total", tol=1.0E-14, ref=-15.99918948167220}] "h2o_ot_precond_7.inp" = [{matcher="E_total", tol=2.0E-14, ref=-15.97103079420190}] "h2o_ot_precond_8.inp" = [{matcher="E_total", tol=1.0E-14, ref=-15.97103079420190}] "h2o_ot_precond_10.inp" = [{matcher="E_total", tol=1.0E-14, ref=-16.03148125390910}] "h2o_ot_precond_11.inp" = [{matcher="E_total", tol=1.0E-14, ref=-16.03148125390910}] -"no_ot_precond_2.inp" = [{matcher="E_total", tol=1.0E-14, ref=-24.42342773822931}] -"no_ot_precond_3.inp" = [{matcher="E_total", tol=1.0E-14, ref=-24.42342773822931}] +"no_ot_precond_2.inp" = [{matcher="E_total", tol=1.0E-14, ref=-24.55091532048202}] +"no_ot_precond_3.inp" = [{matcher="E_total", tol=1.0E-14, ref=-24.55091532048202}] "no_ot_precond_5.inp" = [{matcher="E_total", tol=3e-14, ref=-24.52785846600640}] "no_ot_precond_6.inp" = [{matcher="E_total", tol=3e-14, ref=-24.52785846600640}] "no_ot_precond_7.inp" = [{matcher="E_total", tol=1.0E-14, ref=-24.50843741735971}] diff --git a/tests/QS/regtest-ot-refine-3/TEST_FILES.toml b/tests/QS/regtest-ot-refine-3/TEST_FILES.toml index fa47da0955..8771b43105 100644 --- a/tests/QS/regtest-ot-refine-3/TEST_FILES.toml +++ b/tests/QS/regtest-ot-refine-3/TEST_FILES.toml @@ -3,16 +3,16 @@ # 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_ot_lwdn_on_the_fly_l1.inp" = [{matcher="E_total", tol=5e-14, ref=-17.13045715683762}] -"h2o_ot_poly_on_the_fly_l1.inp" = [{matcher="E_total", tol=6e-14, ref=-17.13045715683761}] -"o2_ot_lwdn_on_the_fly_l1.inp" = [{matcher="E_total", tol=2e-13, ref=-31.70815200232861}] -"o2_ot_poly_on_the_fly_l1.inp" = [{matcher="E_total", tol=2e-13, ref=-31.70815200232861}] -"h2o_ot_refine_3.inp" = [{matcher="E_total", tol=3e-14, ref=-17.08884672065213}] -"h2o_ot_refine_4.inp" = [{matcher="E_total", tol=2e-14, ref=-17.11857283464189}] -"o2_ot_refine_3.inp" = [{matcher="E_total", tol=5e-13, ref=-31.60858514412410}] -"o2_ot_refine_4.inp" = [{matcher="E_total", tol=2e-13, ref=-31.58768162895743}] +"h2o_ot_lwdn_on_the_fly_l1.inp" = [{matcher="E_total", tol=5e-14, ref=-17.13998002589796}] +"h2o_ot_poly_on_the_fly_l1.inp" = [{matcher="E_total", tol=6e-14, ref=-17.13998002590239}] +"o2_ot_lwdn_on_the_fly_l1.inp" = [{matcher="E_total", tol=2e-13, ref=-31.85107300089723}] +"o2_ot_poly_on_the_fly_l1.inp" = [{matcher="E_total", tol=2e-13, ref=-31.85107300089724}] +"h2o_ot_refine_3.inp" = [{matcher="E_total", tol=3e-14, ref=-17.11900743043427}] +"h2o_ot_refine_4.inp" = [{matcher="E_total", tol=2e-14, ref=-17.13849010386201}] +"o2_ot_refine_3.inp" = [{matcher="E_total", tol=5e-13, ref=-31.79349540962834}] +"o2_ot_refine_4.inp" = [{matcher="E_total", tol=2e-13, ref=-31.75046269348654}] "h2o_ot_precond_1.inp" = [{matcher="E_total", tol=4e-14, ref=-16.05766867329444}] -"h2o_ot_precond_2.inp" = [{matcher="E_total", tol=4e-14, ref=-16.06790080254975}] +"h2o_ot_precond_2.inp" = [{matcher="E_total", tol=4e-14, ref=-16.09031256077049}] "h2o_ot_precond_3.inp" = [{matcher="E_total", tol=4e-14, ref=-16.02559849783371}] -"h2o_ot_precond_4.inp" = [{matcher="E_total", tol=4e-14, ref=-15.85782186391535}] +"h2o_ot_precond_4.inp" = [{matcher="E_total", tol=4e-14, ref=-16.05483296480985}] #EOF diff --git a/tests/QS/regtest-ot-refine/TEST_FILES.toml b/tests/QS/regtest-ot-refine/TEST_FILES.toml index c096cc10b0..1ff554acce 100644 --- a/tests/QS/regtest-ot-refine/TEST_FILES.toml +++ b/tests/QS/regtest-ot-refine/TEST_FILES.toml @@ -3,14 +3,14 @@ # 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_ot_refine_1.inp" = [{matcher="E_total", tol=1e-13, ref=-17.15555830623747}] -"h2o_ot_refine_2.inp" = [{matcher="E_total", tol=2e-13, ref=-17.09533893327906}] +"h2o_ot_refine_1.inp" = [{matcher="E_total", tol=1e-13, ref=-17.16169156523276}] +"h2o_ot_refine_2.inp" = [{matcher="E_total", tol=2e-13, ref=-17.14878741138959}] "h2o_ot_refine_diis_1.inp" = [{matcher="E_total", tol=7e-14, ref=-17.16034285286430}] "h2o_ot_refine_diis_2.inp" = [{matcher="E_total", tol=3e-14, ref=-17.13286784415029}] -"o2_ot_refine_1.inp" = [{matcher="E_total", tol=1e-13, ref=-31.50322326962441}] -"o2_ot_refine_2.inp" = [{matcher="E_total", tol=1e-13, ref=-31.29867256671142}] +"o2_ot_refine_1.inp" = [{matcher="E_total", tol=1e-13, ref=-31.64514796864939}] +"o2_ot_refine_2.inp" = [{matcher="E_total", tol=1e-13, ref=-31.47996280486952}] "o2_ot_refine_diis_1.inp" = [{matcher="E_total", tol=8e-14, ref=-31.68975974949591}] "o2_ot_refine_diis_2.inp" = [{matcher="E_total", tol=5e-14, ref=-31.26277230138910}] "ethylene_l1_loc.inp" = [{matcher="M013", tol=1.0E-14, ref=0.4063601640E+02}] -"o2_ot_refine_roks.inp" = [{matcher="E_total", tol=1e-13, ref=-31.23722653728602}] +"o2_ot_refine_roks.inp" = [{matcher="E_total", tol=1e-13, ref=-31.33473048057817}] #EOF diff --git a/tests/QS/regtest-ot/TEST_FILES.toml b/tests/QS/regtest-ot/TEST_FILES.toml index 0ac8dc86a0..2ff128e200 100644 --- a/tests/QS/regtest-ot/TEST_FILES.toml +++ b/tests/QS/regtest-ot/TEST_FILES.toml @@ -5,35 +5,35 @@ # for details see cp2k/tools/do_regtest # test mulliken constraints "C2H4-init.inp" = [{matcher="E_total", tol=2.0E-14, ref=-12.67942273926137}] -"C2H4.inp" = [{matcher="E_total", tol=3e-14, ref=-13.40449179131761}] +"C2H4.inp" = [{matcher="E_total", tol=3e-14, ref=-13.40496396611267}] # test ddapc constraints -"He2_ddapc_constraint.inp" = [{matcher="E_total", tol=2e-12, ref=-5.12409717641076}] -"He2_ddapc_constraint-2.inp" = [{matcher="E_total", tol=4e-05, ref=-45.939163153444291}] -"He2_ddapc_constraint-3.inp" = [{matcher="E_total", tol=4e-09, ref=-6.8373640812944796}] +"He2_ddapc_constraint.inp" = [{matcher="E_total", tol=2e-12, ref=-5.11323431572759}] +"He2_ddapc_constraint-2.inp" = [{matcher="E_total", tol=4e-05, ref=-5.1129697165992}] +"He2_ddapc_constraint-3.inp" = [{matcher="E_total", tol=4e-09, ref=-7.96470106064961}] # outer scf loop none -"He2_none.inp" = [{matcher="E_total", tol=3e-13, ref=-5.14307655580282}] -"He2_none_full_all.inp" = [{matcher="E_total", tol=7e-13, ref=-5.1463341944901098}] -"He2_none_full_single.inp" = [{matcher="E_total", tol=3e-13, ref=-5.14635296460525}] +"He2_none.inp" = [{matcher="E_total", tol=3e-13, ref=-5.14307955352623}] +"He2_none_full_all.inp" = [{matcher="E_total", tol=7e-13, ref=-5.14635319173946}] +"He2_none_full_single.inp" = [{matcher="E_total", tol=3e-13, ref=-5.14635321718498}] "He2_none_full_inverse.inp" = [{matcher="E_total", tol=2e-09, ref=-5.1463532149369504}] "He2_lumos.inp" = [] # check that ot / geo / mo / pdos can be used together -"H2O-geo-ot-evals.inp" = [{matcher="E_total", tol=3e-13, ref=-16.79779859561386}] -"H2O-geo-ot-mols.inp" = [{matcher="E_total", tol=3e-13, ref=-33.56384349082011}] -"H2O-geo-ot-pdos.inp" = [{matcher="E_total", tol=3e-13, ref=-17.11010057083330}] +"H2O-geo-ot-evals.inp" = [{matcher="E_total", tol=3e-13, ref=-17.05700904210535}] +"H2O-geo-ot-mols.inp" = [{matcher="E_total", tol=3e-13, ref=-33.78611760353696}] +"H2O-geo-ot-pdos.inp" = [{matcher="E_total", tol=3e-13, ref=-17.11088139705292}] "H2O-geo-pdos.inp" = [{matcher="E_total", tol=5e-14, ref=-17.11090886162136}] "H2O-geo-pdos_comp.inp" = [{matcher="E_total", tol=4e-14, ref=-17.11090886166302}] -"H2O-geo-ot-pdos-lumo-comp.inp" = [{matcher="E_total", tol=3e-13, ref=-17.11010057083329}] +"H2O-geo-ot-pdos-lumo-comp.inp" = [{matcher="E_total", tol=3e-13, ref=-17.11088139705278}] "H2O-geo-pdos_comp_list.inp" = [{matcher="E_total", tol=4e-14, ref=-17.11090886166302}] -"H2O-geo-ot-lumo-all.inp" = [{matcher="E_total", tol=9e-14, ref=-17.08951226957496}] +"H2O-geo-ot-lumo-all.inp" = [{matcher="E_total", tol=9e-14, ref=-17.11058846146146}] # sic ddapc decoupled -"sic_ddapc_rt.inp" = [{matcher="E_total", tol=2E-11, ref=-13.49756236388298}] +"sic_ddapc_rt.inp" = [{matcher="E_total", tol=2E-11, ref=-13.49667030531348}] # introduce coeff -"He2_ddapc_constraint-4.inp" = [{matcher="E_total", tol=2e-12, ref=-5.1130698445832703}] +"He2_ddapc_constraint-4.inp" = [{matcher="E_total", tol=2e-12, ref=-5.11329135077368}] #test constraint on becke wight population "H2-BECKE-MD.inp" = [{matcher="E_total", tol=1e-03, ref=-1.2233386124261501}] "H2-diffBECKE-ET_coupling.inp" = [{matcher="M011", tol=5e-08, ref=-1.24257949981589}] # just energy with sic -"sic_energy.inp" = [{matcher="E_total", tol=6e-14, ref=-16.68885651353145}] +"sic_energy.inp" = [{matcher="E_total", tol=6e-14, ref=-16.81972554793751}] # elf "C2H4-elf.inp" = [{matcher="E_total", tol=1.0E-14, ref=-13.40989428421623}] # analytic poisson solver diff --git a/tests/QS/regtest-p-efield/TEST_FILES.toml b/tests/QS/regtest-p-efield/TEST_FILES.toml index 18522473fd..c164e26903 100644 --- a/tests/QS/regtest-p-efield/TEST_FILES.toml +++ b/tests/QS/regtest-p-efield/TEST_FILES.toml @@ -4,12 +4,12 @@ # 1 compares the last total energy in the file # for details see cp2k/tools/do_regtest # test mulliken constraints -"H2O-field-gopt.inp" = [{matcher="E_total", tol=3e-11, ref=-16.82099420860903}] -"H2O-field-gopt-lsd.inp" = [{matcher="E_total", tol=4e-12, ref=-16.84348812829990}] -"H2O-field.inp" = [{matcher="E_total", tol=4e-13, ref=-15.90320150373305}] -"H2O-field-lsd.inp" = [{matcher="E_total", tol=4e-14, ref=-15.92914916395207}] -"H2O-field-list.inp" = [{matcher="M002", tol=1e-14, ref=-0.171095788220e+02}] -"H2O-field-file.inp" = [{matcher="M002", tol=1e-14, ref=-0.171095788220e+02}] +"H2O-field-gopt.inp" = [{matcher="E_total", tol=3e-11, ref=-17.10019432940533}] +"H2O-field-gopt-lsd.inp" = [{matcher="E_total", tol=4e-12, ref=-17.09678495009813}] +"H2O-field.inp" = [{matcher="E_total", tol=4e-13, ref=-16.55393361851538}] +"H2O-field-lsd.inp" = [{matcher="E_total", tol=4e-14, ref=-16.54297492085963}] +"H2O-field-list.inp" = [{matcher="M002", tol=1e-14, ref=-17.110097457}] +"H2O-field-file.inp" = [{matcher="M002", tol=1e-14, ref=-17.110097457}] "HF-field.inp" = [{matcher="E_total", tol=1e-12, ref=-24.70767796237102}] "HF-field-gopt.inp" = [{matcher="E_total", tol=1e-12, ref=-24.70292863028889}] "HF-field-debug.inp" = [] diff --git a/tests/QS/regtest-plus_u/TEST_FILES.toml b/tests/QS/regtest-plus_u/TEST_FILES.toml index fe4abd4d1f..35b2da7cf4 100644 --- a/tests/QS/regtest-plus_u/TEST_FILES.toml +++ b/tests/QS/regtest-plus_u/TEST_FILES.toml @@ -9,11 +9,11 @@ "H2O-rks-diag-lowdin.inp" = [{matcher="M024", tol=1E-12, ref=0.07674874415138}] "H2O-rks-otcg-lowdin.inp" = [{matcher="M024", tol=1E-12, ref=0.07674870925125}] "H2O-uks-diag-lowdin.inp" = [{matcher="M024", tol=1E-12, ref=0.08364867485442}] -"H2O-uks-otcg-lowdin.inp" = [{matcher="M024", tol=1e-08, ref=0.08365011953223}] +"H2O-uks-otcg-lowdin.inp" = [{matcher="M024", tol=1e-08, ref=0.08364906016063}] # U ramping -"H2O-rks-u_ramping.inp" = [{matcher="M024", tol=1e-06, ref=0.0401615789381200020}] -"H2O-uks-u_ramping.inp" = [{matcher="M024", tol=3e-07, ref=0.0401667259122000030}] +"H2O-rks-u_ramping.inp" = [{matcher="M024", tol=1e-06, ref=0.04016322995855}] +"H2O-uks-u_ramping.inp" = [{matcher="M024", tol=3e-07, ref=0.04016727343286}] # U ramping with reset -"H2O-rks-u_ramping_reset.inp" = [{matcher="M024", tol=1e-06, ref=0.0401603036212100010}] -"H2O-uks-u_ramping_reset.inp" = [{matcher="M024", tol=3e-07, ref=0.0401651853272299990}] +"H2O-rks-u_ramping_reset.inp" = [{matcher="M024", tol=1e-06, ref=0.04016218151147}] +"H2O-uks-u_ramping_reset.inp" = [{matcher="M024", tol=3e-07, ref=0.04016674741074}] #EOF diff --git a/tests/QS/regtest-ps-implicit-2-1/TEST_FILES.toml b/tests/QS/regtest-ps-implicit-2-1/TEST_FILES.toml index 5482d66788..849d383abb 100644 --- a/tests/QS/regtest-ps-implicit-2-1/TEST_FILES.toml +++ b/tests/QS/regtest-ps-implicit-2-1/TEST_FILES.toml @@ -2,5 +2,5 @@ "H2O_periodic.inp" = [{matcher="E_total", tol=1e-12, ref=-17.23756105673132}] "H2plus2_implicit_md.inp" = [{matcher="M011", tol=1e-12, ref=-0.480570779548886}] "Hplus_dbl_cstr_md.inp" = [{matcher="M011", tol=2e-12, ref=-0.240556884153805}] -"H2O_dbl_cstr_otcg.inp" = [{matcher="E_total", tol=1e-12, ref=-17.219858377889120}] +"H2O_dbl_cstr_otcg.inp" = [{matcher="E_total", tol=1e-12, ref=-17.21986588953466}] #EOF diff --git a/tests/QS/regtest-slab/TEST_FILES.toml b/tests/QS/regtest-slab/TEST_FILES.toml index 61f71ba6a9..4d0a66204f 100644 --- a/tests/QS/regtest-slab/TEST_FILES.toml +++ b/tests/QS/regtest-slab/TEST_FILES.toml @@ -3,9 +3,9 @@ # 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 -"hbn3_1h2o_ff.inp" = [{matcher="M017", tol=1e-04, ref=7.74580826}] -"hbn3_1h2o_ff_pyz.inp" = [{matcher="M017", tol=1e-04, ref=29.69556150}] -"hbn3_1h2o_dipcor_ff.inp" = [{matcher="M017", tol=1e-04, ref=13.98211673}] -"hbn3_1h2o_dipcor_ff_pyz.inp" = [{matcher="M017", tol=1e-04, ref=31.14758046}] -"hbn3_1h2o_ff_pyz_2dps.inp" = [{matcher="M017", tol=1e-04, ref=30.9500356}] +"hbn3_1h2o_ff.inp" = [{matcher="M017", tol=1e-04, ref=5.2559721}] +"hbn3_1h2o_ff_pyz.inp" = [{matcher="M017", tol=1e-04, ref=5.6687469}] +"hbn3_1h2o_dipcor_ff.inp" = [{matcher="M017", tol=1e-04, ref=6.4239006}] +"hbn3_1h2o_dipcor_ff_pyz.inp" = [{matcher="M017", tol=1e-04, ref=5.6273449}] +"hbn3_1h2o_ff_pyz_2dps.inp" = [{matcher="M017", tol=1e-04, ref=5.7047448}] #EOF diff --git a/tests/SE/regtest-2-1/TEST_FILES.toml b/tests/SE/regtest-2-1/TEST_FILES.toml index ce898aa218..73e66dd30d 100644 --- a/tests/SE/regtest-2-1/TEST_FILES.toml +++ b/tests/SE/regtest-2-1/TEST_FILES.toml @@ -16,7 +16,7 @@ "nh4.inp" = [{matcher="M003", tol=1.0E-14, ref=-256.98965446201572}] "st.inp" = [{matcher="M003", tol=1.0E-14, ref=-2068.33296097919174}] # test the initial adaptation to OT -"ch4-ot.inp" = [{matcher="M003", tol=1.0E-14, ref=-180.05385433112914}] +"ch4-ot.inp" = [{matcher="M003", tol=1.0E-14, ref=-180.05471494628554}] "h2o_lsd-ot.inp" = [{matcher="M003", tol=2e-14, ref=-348.56201309940252}] # tests for high-spin ROKS "O-ROKS.inp" = [{matcher="M003", tol=1.0E-14, ref=-316.09951999999998}] @@ -34,6 +34,6 @@ # d-orbitals analytical der "O2-ROKS-PM6.inp" = [{matcher="M003", tol=1.0E-14, ref=-580.14588779285589}] "hcl.inp" = [{matcher="M003", tol=1.0E-14, ref=-279.22122951626676}] -"hcl_ot.inp" = [{matcher="M003", tol=1E-12, ref=-279.22471953343342}] +"hcl_ot.inp" = [{matcher="M003", tol=1E-11, ref=-279.22456476215723}] "hcl_z.inp" = [{matcher="M003", tol=1.0E-14, ref=-279.21403016786405}] #EOF diff --git a/tests/SE/regtest-2-1/hcl_ot.inp b/tests/SE/regtest-2-1/hcl_ot.inp index 4b932dd155..fa100139c2 100644 --- a/tests/SE/regtest-2-1/hcl_ot.inp +++ b/tests/SE/regtest-2-1/hcl_ot.inp @@ -41,7 +41,9 @@ &END SE &END QS &SCF + EPS_SCF 1.E-7 IGNORE_CONVERGENCE_FAILURE + MAX_SCF 20 SCF_GUESS MOPAC &OT PRECONDITIONER NONE diff --git a/tests/SE/regtest-2-2/TEST_FILES.toml b/tests/SE/regtest-2-2/TEST_FILES.toml index e1a006a5ff..cbcfdec67e 100644 --- a/tests/SE/regtest-2-2/TEST_FILES.toml +++ b/tests/SE/regtest-2-2/TEST_FILES.toml @@ -5,7 +5,7 @@ # for details see cp2k/tools/do_regtest # d-orbitals analytical der continued from regtest-2-1 "Pt-cis-2xpet3Cl2.inp" = [{matcher="M003", tol=8e-14, ref=-3116.62376488246764}] -"ZrF2-PM6.inp" = [{matcher="M003", tol=4e-13, ref=-986.05934590955474}] +"ZrF2-PM6.inp" = [{matcher="M003", tol=4e-12, ref=-985.9930664264728}] "Hg_cat.inp" = [{matcher="M003", tol=1.0E-14, ref=-17.60873200000000}] "Hg_dicat.inp" = [{matcher="M029", tol=1.0E-14, ref=679.86329923655944}] "Hg_dicat2.inp" = [{matcher="M029", tol=1.0E-14, ref=679.86329923655944}] diff --git a/tests/SE/regtest-2-2/ZrF2-PM6.inp b/tests/SE/regtest-2-2/ZrF2-PM6.inp index 45201ab41d..2eefab6bdd 100644 --- a/tests/SE/regtest-2-2/ZrF2-PM6.inp +++ b/tests/SE/regtest-2-2/ZrF2-PM6.inp @@ -26,7 +26,7 @@ &OT LINESEARCH 3PNT MINIMIZER CG - PRECONDITIONER NONE + PRECONDITIONER FULL_SINGLE_INVERSE ROTATION &END OT &OUTER_SCF diff --git a/tests/SE/regtest-3-3/LiH.inp b/tests/SE/regtest-3-3/LiH.inp index 2519193ced..ee0cec1a64 100644 --- a/tests/SE/regtest-3-3/LiH.inp +++ b/tests/SE/regtest-3-3/LiH.inp @@ -49,9 +49,9 @@ &END SE &END QS &SCF - EPS_SCF 1.0E-5 + EPS_SCF 1.0E-6 IGNORE_CONVERGENCE_FAILURE - MAX_SCF 5 + MAX_SCF 10 SCF_GUESS MOPAC &OT LINESEARCH 3PNT diff --git a/tests/SE/regtest-3-3/TEST_FILES.toml b/tests/SE/regtest-3-3/TEST_FILES.toml index ce249a5560..d73e3bb1b0 100644 --- a/tests/SE/regtest-3-3/TEST_FILES.toml +++ b/tests/SE/regtest-3-3/TEST_FILES.toml @@ -6,6 +6,6 @@ # EWALD with LSD "H2O-4.inp" = [{matcher="M003", tol=4e-11, ref=-636.04298707893065}] # NDDO Stress tensor -"LiH.inp" = [{matcher="M031", tol=1.0E-14, ref=1.04528094398E+05}] +"LiH.inp" = [{matcher="M031", tol=1.0E-10, ref=102436.858834}] # PERIODIC NDDO #EOF diff --git a/tests/SE/regtest-3-4/TEST_FILES.toml b/tests/SE/regtest-3-4/TEST_FILES.toml index fa1910a1a5..502884b66c 100644 --- a/tests/SE/regtest-3-4/TEST_FILES.toml +++ b/tests/SE/regtest-3-4/TEST_FILES.toml @@ -4,7 +4,7 @@ #angvel_tol "gly_noangvel.inp" = [{matcher="M002", tol=1.0E-14, ref=-0.496541901720E+02}] #extended cif test -"Co_complex.inp" = [{matcher="M011", tol=6e-11, ref=-134.129933982423609}] +"Co_complex.inp" = [{matcher="M011", tol=6e-11, ref=-142.30678921630624}] #cv distance from path "N3_rp_md.inp" = [{matcher="M011", tol=3e-8, ref=-270.16556004958409}] "N3_dp_md.inp" = [{matcher="M011", tol=2e-08, ref=-270.16569370885304}] diff --git a/tests/SE/regtest/TEST_FILES.toml b/tests/SE/regtest/TEST_FILES.toml index cfd667672e..f2dd5346b7 100644 --- a/tests/SE/regtest/TEST_FILES.toml +++ b/tests/SE/regtest/TEST_FILES.toml @@ -16,7 +16,7 @@ "nh4.inp" = [{matcher="M003", tol=1.0E-14, ref=-256.98965446201606}] "st.inp" = [{matcher="M003", tol=6e-11, ref=-2068.3329609679545}] # test the initial adaptation to OT -"ch4-ot.inp" = [{matcher="M003", tol=1.0E-14, ref=-180.05385433112914}] +"ch4-ot.inp" = [{matcher="M003", tol=1.0E-14, ref=-180.05471494628554}] "h2o_lsd-ot.inp" = [{matcher="M003", tol=2e-14, ref=-348.56201309940241}] # tests for high-spin ROKS "O-ROKS.inp" = [{matcher="M003", tol=1.0E-14, ref=-316.09951999999998}]