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CG/Linesearch (#4141)

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72 changed files with 717 additions and 314 deletions
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3
src/input_constants.F
View file

@ -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, &

51
src/input_cp2k_scf.F
View file

@ -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)

120
src/qs_ot_minimizer.F
View file

@ -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 ...

67
src/qs_ot_types.F
View file

@ -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)

24
src/qs_scf.F
View file

@ -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

19
src/qs_scf_loop_utils.F
View file

@ -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

5
src/qs_scf_output.F
View file

@ -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

13
src/scf_control_types.F
View file

@ -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

12
tests/DFTB/regtest-scc/TEST_FILES.toml
View file

@ -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

2
tests/QMMM/QS/regtest-4/TEST_FILES.toml
View file

@ -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}]

4
tests/QMMM/QS/regtest-shell-pol/TEST_FILES.toml
View file

@ -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

2
tests/QMMM/SE/regtest/TEST_FILES.toml
View file

@ -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}]

2
tests/QMMM/SE/regtest_2/TEST_FILES.toml
View file

@ -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

46
tests/QS/regtest-LnPP2/TEST_FILES.toml
View file

@ -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}]

12
tests/QS/regtest-admm-1/TEST_FILES.toml
View file

@ -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

10
tests/QS/regtest-admm-2/TEST_FILES.toml
View file

@ -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

9
tests/QS/regtest-admm-3/H2+-BLOCKED-PURIFY-FULL.inp
View file

@ -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

6
tests/QS/regtest-admm-3/TEST_FILES.toml
View file

@ -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

10
tests/QS/regtest-admm-4/TEST_FILES.toml
View file

@ -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

8
tests/QS/regtest-admm-dm/TEST_FILES.toml
View file

@ -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

13
tests/QS/regtest-admm-gapw/H2+-BLOCKED-PURIFY-FULL.inp
View file

@ -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

5
tests/QS/regtest-admm-gapw/MD-1.inp
View file

@ -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

20
tests/QS/regtest-admm-gapw/TEST_FILES.toml
View file

@ -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

2
tests/QS/regtest-almo-2/TEST_FILES.toml
View file

@ -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}]

8
tests/QS/regtest-bs/TEST_FILES.toml
View file

@ -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

2
tests/QS/regtest-gapw/TEST_FILES.toml
View file

@ -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}]

6
tests/QS/regtest-gapw_xc/TEST_FILES.toml
View file

@ -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}]

6
tests/QS/regtest-gpw-2-3/TEST_FILES.toml
View file

@ -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

10
tests/QS/regtest-gpw-4/TEST_FILES.toml
View file

@ -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}]

6
tests/QS/regtest-gpw-9/TEST_FILES.toml
View file

@ -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}]
#

10
tests/QS/regtest-grid/TEST_FILES.toml
View file

@ -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}]

8
tests/QS/regtest-hfx-ri-2/TEST_FILES.toml
View file

@ -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

10
tests/QS/regtest-hfx-ri/TEST_FILES.toml
View file

@ -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}]

2
tests/QS/regtest-hfx-stress/TEST_FILES.toml
View file

@ -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}]

5
tests/QS/regtest-hfx-wfn-fitting/CH3-PBE0_TC.inp
View file

@ -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

20
tests/QS/regtest-hfx-wfn-fitting/TEST_FILES.toml
View file

@ -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

24
tests/QS/regtest-hfx/TEST_FILES.toml
View file

@ -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}]

8
tests/QS/regtest-hole-funct/TEST_FILES.toml
View file

@ -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

2
tests/QS/regtest-hybrid-3/TEST_FILES.toml
View file

@ -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

8
tests/QS/regtest-hybrid-4/TEST_FILES.toml
View file

@ -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}]

2
tests/QS/regtest-lrigpw/TEST_FILES.toml
View file

@ -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" = []

2
tests/QS/regtest-ls-rtp/H2O-ls-emd-ewindow.inp
View file

@ -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

18
tests/QS/regtest-ls-rtp/TEST_FILES.toml
View file

@ -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

4
tests/QS/regtest-lsroks/TEST_FILES.toml
View file

@ -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}]

2
tests/QS/regtest-meta/TEST_FILES.toml
View file

@ -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

2
tests/QS/regtest-mp2-4/TEST_FILES.toml
View file

@ -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

12
tests/QS/regtest-nonortho/TEST_FILES.toml
View file

@ -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

8
tests/QS/regtest-optbas/TEST_FILES.toml
View file

@ -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

1
tests/QS/regtest-ot-1/H2O-OT-3.inp
View file

@ -38,6 +38,7 @@
IGNORE_CONVERGENCE_FAILURE
SCF_GUESS RESTART
&OT ON
GOLD_TARGET 0.2
LINESEARCH GOLD
&END OT
&END SCF

1
tests/QS/regtest-ot-1/H2O-OT-4.inp
View file

@ -41,6 +41,7 @@
EPS_SCF 1.0E-4
SCF_GUESS RESTART
&OT ON
PRECONDITIONER FULL_SINGLE_INVERSE
&END OT
&END SCF
&XC

2
tests/QS/regtest-ot-1/H2O.inp
View file

@ -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

28
tests/QS/regtest-ot-1/TEST_FILES.toml
View file

@ -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}]

62
tests/QS/regtest-ot-2/CH4-1.inp Normal file
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@ -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

64
tests/QS/regtest-ot-2/CH4-2.inp Normal file
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@ -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

63
tests/QS/regtest-ot-2/CH4-3.inp Normal file
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@ -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

30
tests/QS/regtest-ot-2/TEST_FILES.toml
View file

@ -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

16
tests/QS/regtest-ot-refine-2/TEST_FILES.toml
View file

@ -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}]

20
tests/QS/regtest-ot-refine-3/TEST_FILES.toml
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@ -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

10
tests/QS/regtest-ot-refine/TEST_FILES.toml
View file

@ -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

30
tests/QS/regtest-ot/TEST_FILES.toml
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@ -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

12
tests/QS/regtest-p-efield/TEST_FILES.toml
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@ -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" = []

10
tests/QS/regtest-plus_u/TEST_FILES.toml
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@ -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

2
tests/QS/regtest-ps-implicit-2-1/TEST_FILES.toml
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@ -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

10
tests/QS/regtest-slab/TEST_FILES.toml
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@ -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

4
tests/SE/regtest-2-1/TEST_FILES.toml
View file

@ -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

2
tests/SE/regtest-2-1/hcl_ot.inp
View file

@ -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

2
tests/SE/regtest-2-2/TEST_FILES.toml
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@ -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}]

2
tests/SE/regtest-2-2/ZrF2-PM6.inp
View file

@ -26,7 +26,7 @@
&OT
LINESEARCH 3PNT
MINIMIZER CG
PRECONDITIONER NONE
PRECONDITIONER FULL_SINGLE_INVERSE
ROTATION
&END OT
&OUTER_SCF

4
tests/SE/regtest-3-3/LiH.inp
View file

@ -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

2
tests/SE/regtest-3-3/TEST_FILES.toml
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@ -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

2
tests/SE/regtest-3-4/TEST_FILES.toml
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@ -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}]

2
tests/SE/regtest/TEST_FILES.toml
View file

@ -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}]