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"Make it nice": GFN2-xTB (#5162)

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Co-authored-by: Thomas D. Kuehne <tkuehne@cp2k.org>
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Dynamics of Condensed Matter 2026-05-10 01:34:44 +02:00 • committed by GitHub
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28 changed files with 2333 additions and 253 deletions
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1
src/CMakeLists.txt
View file

@ -820,6 +820,7 @@ list(
task_list_types.F
tblite_interface.F
tblite_ks_matrix.F
tblite_scc_mixer.F
tblite_types.F
tip_scan_methods.F
tip_scan_types.F

10
src/common/bibliography.F
View file

@ -77,7 +77,7 @@ MODULE bibliography
Stoychev2016, Futera2017, Bailey2006, Papior2017, Lehtola2018, &
Brieuc2016, Barca2018, Scheiber2018, Huang2011, Heaton_Burgess2007, &
Schuett2018, Holmberg2018, Togo2018, Staub2019, Grimme2013, Grimme2016, &
Grimme2017, Asgeirsson2017, Bannwarth2019, Kondov2007, Clabaut2020, &
Grimme2017, Asgeirsson2017, Bannwarth2019, Katbashev2025, Kondov2007, Clabaut2020, &
Clabaut2021, Ren2011, Ren2013, Cohen2000, Rogers2002, Filippetti2000, &
Limpanuparb2011, Martin2003, Yin2017, Goerigk2017, &
Wilhelm2016a, Wilhelm2016b, Wilhelm2017, Wilhelm2018, Wilhelm2021, Lass2018, &
@ -785,6 +785,14 @@ CONTAINS
source="J. Chem. Theory Comput.", volume="15", pages="1652-1671", &
year=2019, doi="10.1021/acs.jctc.8b01176")
CALL add_reference(key=Katbashev2025, &
authors=s2a("A. Katbashev", "M. Stahn", "T. Rose", "V. Alizadeh", &
"M. Friede", "C. Plett", "P. Steinbach", "S. Ehlert"), &
title="Overview on Building Blocks and Applications of Efficient and Robust "// &
"Extended Tight Binding", &
source="J. Phys. Chem. A", volume="129", pages="2667-2682", &
year=2025, doi="10.1021/acs.jpca.4c08263")
CALL add_reference(key=Branduardi2007, &
authors=s2a("D. Branduardi", "F. L. Gervasio", "M. Parrinello"), &
title="From A to B in free energy space", &

88
src/cp_control_types.F
View file

@ -13,11 +13,13 @@ MODULE cp_control_types
USE cp_fm_types, ONLY: cp_fm_release,&
cp_fm_type
USE eeq_input, ONLY: eeq_solver_type
USE input_constants, ONLY: do_full_density,&
rtp_bse_ham_G0W0,&
rtp_method_tddft,&
tblite_scc_mixer_auto,&
use_mom_ref_coac
USE input_constants, ONLY: &
do_full_density, rtp_bse_ham_G0W0, rtp_method_tddft, tblite_cli_born_kernel_auto, &
tblite_cli_solution_state_gsolv, tblite_cli_solvation_none, tblite_guess_ceh, &
tblite_guess_sad, tblite_mixer_damping_default, tblite_mixer_iterations_default, &
tblite_mixer_max_weight_default, tblite_mixer_min_weight_default, &
tblite_mixer_omega0_default, tblite_mixer_weight_factor_default, tblite_scc_mixer_auto, &
tblite_solver_gvd, use_mom_ref_coac
USE kinds, ONLY: default_path_length,&
default_string_length,&
dp
@ -152,10 +154,17 @@ MODULE cp_control_types
LOGICAL :: dispersion = .FALSE.
INTEGER :: tblite_scc_mixer = tblite_scc_mixer_auto
INTEGER :: dispersion_type = 0
INTEGER :: tblite_mixer_iterations = tblite_mixer_iterations_default
INTEGER :: tblite_mixer_memory = tblite_mixer_iterations_default
INTEGER :: tblite_mixer_solver = tblite_solver_gvd
LOGICAL :: dftb3_diagonal = .FALSE.
LOGICAL :: hb_sr_damp = .FALSE.
REAL(KIND=dp) :: hb_sr_para = 0.0_dp
REAL(KIND=dp) :: tblite_mixer_damping = 0.4_dp
REAL(KIND=dp) :: tblite_mixer_damping = tblite_mixer_damping_default
REAL(KIND=dp) :: tblite_mixer_max_weight = tblite_mixer_max_weight_default
REAL(KIND=dp) :: tblite_mixer_min_weight = tblite_mixer_min_weight_default
REAL(KIND=dp) :: tblite_mixer_omega0 = tblite_mixer_omega0_default
REAL(KIND=dp) :: tblite_mixer_weight_factor = tblite_mixer_weight_factor_default
REAL(KIND=dp) :: eps_disp = 0.0_dp
REAL(KIND=dp) :: epscn = 0.0_dp
REAL(KIND=dp) :: exp_pre = 0.0_dp
@ -175,6 +184,42 @@ MODULE cp_control_types
! **************************************************************************************************
! \brief Control parameters for xTB calculations
! **************************************************************************************************
TYPE xtb_reference_cli_guess_type
LOGICAL :: enabled = .FALSE.
LOGICAL :: efield_active = .FALSE.
LOGICAL :: grad = .FALSE.
INTEGER :: method = tblite_guess_ceh
INTEGER :: solver = tblite_solver_gvd
REAL(KIND=dp), DIMENSION(3) :: efield = 0.0_dp
REAL(KIND=dp) :: electronic_temperature_guess = 0.0_dp
CHARACTER(LEN=default_path_length) :: input_file = ""
CHARACTER(LEN=default_path_length) :: json_file = ""
CHARACTER(LEN=default_string_length) :: input_format = "gen"
END TYPE xtb_reference_cli_guess_type
TYPE xtb_reference_cli_param_type
LOGICAL :: enabled = .FALSE.
LOGICAL :: method_explicit = .FALSE.
INTEGER :: method = 0
CHARACTER(LEN=default_path_length) :: input_file = ""
CHARACTER(LEN=default_path_length) :: output_file = ""
END TYPE xtb_reference_cli_param_type
TYPE xtb_reference_cli_fit_type
LOGICAL :: enabled = .FALSE.
LOGICAL :: dry_run = .FALSE.
CHARACTER(LEN=default_path_length) :: copy_file = ""
CHARACTER(LEN=default_path_length) :: input_file = ""
CHARACTER(LEN=default_path_length) :: param_file = ""
END TYPE xtb_reference_cli_fit_type
TYPE xtb_reference_cli_tagdiff_type
LOGICAL :: enabled = .FALSE.
LOGICAL :: fit = .FALSE.
CHARACTER(LEN=default_path_length) :: actual_file = ""
CHARACTER(LEN=default_path_length) :: reference_file = ""
END TYPE xtb_reference_cli_tagdiff_type
TYPE xtb_reference_cli_type
LOGICAL :: enabled = .FALSE.
LOGICAL :: check_energy = .TRUE.
@ -182,12 +227,29 @@ MODULE cp_control_types
LOGICAL :: check_virial = .FALSE.
LOGICAL :: keep_files = .FALSE.
LOGICAL :: stop_on_error = .FALSE.
INTEGER :: iterations = 250
REAL(KIND=dp) :: accuracy = 1.0E-8_dp
LOGICAL :: efield_active = .FALSE.
LOGICAL :: solvation_active = .FALSE.
INTEGER :: guess = tblite_guess_sad
INTEGER :: solvation_born_kernel = tblite_cli_born_kernel_auto
INTEGER :: solvation_model = tblite_cli_solvation_none
INTEGER :: solvation_state = tblite_cli_solution_state_gsolv
REAL(KIND=dp), DIMENSION(3) :: efield = 0.0_dp
REAL(KIND=dp) :: electronic_temperature_guess = 0.0_dp
REAL(KIND=dp) :: error_limit = 1.0E-8_dp
CHARACTER(LEN=default_path_length) :: program_name = "tblite"
CHARACTER(LEN=default_path_length) :: grad_file = ""
CHARACTER(LEN=default_path_length) :: json_file = ""
CHARACTER(LEN=default_path_length) :: post_processing = ""
CHARACTER(LEN=default_path_length) :: post_processing_output_file = ""
CHARACTER(LEN=default_path_length) :: restart_file = ""
CHARACTER(LEN=default_path_length) :: solvation_solvent = ""
CHARACTER(LEN=default_path_length) :: work_directory = "."
CHARACTER(LEN=default_path_length) :: prefix = "tblite-reference"
CHARACTER(LEN=default_string_length) :: input_format = "gen"
TYPE(xtb_reference_cli_guess_type) :: guess_cli
TYPE(xtb_reference_cli_param_type) :: param_cli
TYPE(xtb_reference_cli_fit_type) :: fit_cli
TYPE(xtb_reference_cli_tagdiff_type) :: tagdiff_cli
END TYPE xtb_reference_cli_type
TYPE xtb_control_type
@ -201,8 +263,16 @@ MODULE cp_control_types
INTEGER :: h_sto_ng = 0
INTEGER :: tblite_method = 0
INTEGER :: tblite_scc_mixer = tblite_scc_mixer_auto
INTEGER :: tblite_mixer_iterations = tblite_mixer_iterations_default
INTEGER :: tblite_mixer_memory = tblite_mixer_iterations_default
INTEGER :: tblite_mixer_solver = tblite_solver_gvd
REAL(KIND=dp) :: tblite_accuracy = 1.0_dp
REAL(KIND=dp) :: tblite_mixer_damping = 0.4_dp
REAL(KIND=dp) :: tblite_mixer_damping = tblite_mixer_damping_default
REAL(KIND=dp) :: tblite_mixer_max_weight = tblite_mixer_max_weight_default
REAL(KIND=dp) :: tblite_mixer_min_weight = tblite_mixer_min_weight_default
REAL(KIND=dp) :: tblite_mixer_omega0 = tblite_mixer_omega0_default
REAL(KIND=dp) :: tblite_mixer_weight_factor = tblite_mixer_weight_factor_default
CHARACTER(LEN=default_path_length) :: tblite_param_file = ""
!
INTEGER :: vdw_type = -1
CHARACTER(LEN=default_path_length) :: parameter_file_path = ""

256
src/cp_control_utils.F
View file

@ -10,11 +10,11 @@
! **************************************************************************************************
MODULE cp_control_utils
USE bibliography, ONLY: &
Andreussi2012, Asgeirsson2017, Bannwarth2019, Caldeweyher2017, Caldeweyher2020, Dewar1977, &
Dewar1985, Elstner1998, Fattebert2002, Grimme2017, Hu2007, Krack2000, Lippert1997, &
Lippert1999, Porezag1995, Pracht2019, Repasky2002, Rocha2006, Schenter2008, Seifert1996, &
Souza2002, Stengel2009, Stewart1989, Stewart2007, Thiel1992, Umari2002, VanVoorhis2015, &
VandeVondele2005a, VandeVondele2005b, Yin2017, Zhechkov2005, cite_reference
Andreussi2012, Dewar1977, Dewar1985, Elstner1998, Fattebert2002, Grimme2017, Hu2007, &
Katbashev2025, Krack2000, Lippert1997, Lippert1999, Porezag1995, Pracht2019, Repasky2002, &
Rocha2006, Schenter2008, Seifert1996, Souza2002, Stengel2009, Stewart1989, Stewart2007, &
Thiel1992, Umari2002, VanVoorhis2015, VandeVondele2005a, VandeVondele2005b, Yin2017, &
Zhechkov2005, cite_reference
USE cp_control_types, ONLY: &
admm_control_create, admm_control_type, ddapc_control_create, ddapc_restraint_type, &
dft_control_create, dft_control_type, efield_type, expot_control_create, &
@ -57,9 +57,13 @@ MODULE cp_control_utils
numerical, ramp_env, real_time_propagation, rtp_method_bse, sccs_andreussi, &
sccs_derivative_cd3, sccs_derivative_cd5, sccs_derivative_cd7, sccs_derivative_fft, &
sccs_fattebert_gygi, sic_ad, sic_eo, sic_list_all, sic_list_unpaired, sic_mauri_spz, &
sic_mauri_us, sic_none, slater, tblite_scc_mixer_auto, tblite_scc_mixer_cp2k, &
tblite_scc_mixer_none, tblite_scc_mixer_tblite, tddfpt_dipole_length, tddfpt_kernel_stda, &
use_mom_ref_user, xtb_vdw_type_d3, xtb_vdw_type_d4, xtb_vdw_type_none
sic_mauri_us, sic_none, slater, tblite_cli_born_kernel_auto, &
tblite_cli_solution_state_gsolv, tblite_cli_solvation_alpb, tblite_cli_solvation_cpcm, &
tblite_cli_solvation_gb, tblite_cli_solvation_gbe, tblite_cli_solvation_gbsa, &
tblite_guess_ceh, tblite_mixer_memory_inherit, tblite_scc_mixer_auto, &
tblite_scc_mixer_cp2k, tblite_scc_mixer_none, tblite_scc_mixer_tblite, tblite_solver_gvd, &
tblite_solver_gvr, tddfpt_dipole_length, tddfpt_kernel_stda, use_mom_ref_user, &
xtb_vdw_type_d3, xtb_vdw_type_d4, xtb_vdw_type_none
USE input_cp2k_check, ONLY: xc_functionals_expand
USE input_cp2k_dft, ONLY: create_dft_section
USE input_enumeration_types, ONLY: enum_i2c,&
@ -877,16 +881,17 @@ CONTAINS
REAL(dp) :: tmp, tmpsqrt, value
REAL(dp), POINTER :: scal(:)
TYPE(section_vals_type), POINTER :: cdft_control_section, ddapc_restraint_section, &
dftb_parameter, dftb_section, eeq_section, genpot_section, lri_optbas_section, &
mull_section, nonbonded_section, s2_restraint_section, se_section, xtb_parameter, &
xtb_section, xtb_tblite, xtb_tblite_ref_cli
dftb_parameter, dftb_section, dftb_tblite_mixer, eeq_section, genpot_section, &
lri_optbas_section, mull_section, nonbonded_section, s2_restraint_section, se_section, &
xtb_parameter, xtb_section, xtb_tblite, xtb_tblite_mixer, xtb_tblite_ref_cli
CALL timeset(routineN, handle)
was_present = .FALSE.
NULLIFY (mull_section, ddapc_restraint_section, s2_restraint_section, &
se_section, dftb_section, xtb_section, dftb_parameter, xtb_parameter, lri_optbas_section, &
cdft_control_section, genpot_section, eeq_section, xtb_tblite_ref_cli)
cdft_control_section, genpot_section, eeq_section, dftb_tblite_mixer, &
xtb_tblite_mixer, xtb_tblite_ref_cli)
mull_section => section_vals_get_subs_vals(qs_section, "MULLIKEN_RESTRAINT")
ddapc_restraint_section => section_vals_get_subs_vals(qs_section, "DDAPC_RESTRAINT")
@ -895,12 +900,14 @@ CONTAINS
dftb_section => section_vals_get_subs_vals(qs_section, "DFTB")
xtb_section => section_vals_get_subs_vals(qs_section, "xTB")
dftb_parameter => section_vals_get_subs_vals(dftb_section, "PARAMETER")
dftb_tblite_mixer => section_vals_get_subs_vals(dftb_section, "TBLITE_MIXER")
xtb_parameter => section_vals_get_subs_vals(xtb_section, "PARAMETER")
eeq_section => section_vals_get_subs_vals(xtb_section, "EEQ")
lri_optbas_section => section_vals_get_subs_vals(qs_section, "OPTIMIZE_LRI_BASIS")
cdft_control_section => section_vals_get_subs_vals(qs_section, "CDFT")
nonbonded_section => section_vals_get_subs_vals(xtb_section, "NONBONDED")
genpot_section => section_vals_get_subs_vals(nonbonded_section, "GENPOT")
xtb_tblite_mixer => section_vals_get_subs_vals(xtb_section, "TBLITE_MIXER")
xtb_tblite => section_vals_get_subs_vals(xtb_section, "TBLITE")
xtb_tblite_ref_cli => section_vals_get_subs_vals(xtb_tblite, "REFERENCE_CLI")
@ -1296,8 +1303,18 @@ CONTAINS
l_val=qs_control%dftb_control%hb_sr_damp)
CALL section_vals_val_get(dftb_section, "SCC_MIXER", &
i_val=qs_control%dftb_control%tblite_scc_mixer)
CALL section_vals_val_get(dftb_section, "TBLITE_MIXER_DAMPING", &
r_val=qs_control%dftb_control%tblite_mixer_damping)
CALL read_tblite_mixer_section(dftb_tblite_mixer, &
qs_control%dftb_control%tblite_mixer_iterations, &
qs_control%dftb_control%tblite_mixer_memory, &
qs_control%dftb_control%tblite_mixer_solver, &
qs_control%dftb_control%tblite_mixer_damping, &
qs_control%dftb_control%tblite_mixer_omega0, &
qs_control%dftb_control%tblite_mixer_min_weight, &
qs_control%dftb_control%tblite_mixer_max_weight, &
qs_control%dftb_control%tblite_mixer_weight_factor, &
"DFTB/TBLITE_MIXER")
IF (qs_control%dftb_control%tblite_mixer_damping <= 0.0_dp) &
CPABORT("DFTB/TBLITE_MIXER/DAMPING must be positive")
CALL section_vals_val_get(dftb_section, "EPS_DISP", &
r_val=qs_control%dftb_control%eps_disp)
CALL section_vals_val_get(dftb_section, "DO_EWALD", explicit=explicit)
@ -1366,8 +1383,18 @@ CONTAINS
END IF
CALL section_vals_val_get(xtb_section, "SCC_MIXER", &
i_val=qs_control%xtb_control%tblite_scc_mixer)
CALL section_vals_val_get(xtb_section, "TBLITE_MIXER_DAMPING", &
r_val=qs_control%xtb_control%tblite_mixer_damping)
CALL read_tblite_mixer_section(xtb_tblite_mixer, &
qs_control%xtb_control%tblite_mixer_iterations, &
qs_control%xtb_control%tblite_mixer_memory, &
qs_control%xtb_control%tblite_mixer_solver, &
qs_control%xtb_control%tblite_mixer_damping, &
qs_control%xtb_control%tblite_mixer_omega0, &
qs_control%xtb_control%tblite_mixer_min_weight, &
qs_control%xtb_control%tblite_mixer_max_weight, &
qs_control%xtb_control%tblite_mixer_weight_factor, &
"XTB/TBLITE_MIXER")
IF (qs_control%xtb_control%tblite_mixer_damping <= 0.0_dp) &
CPABORT("XTB/TBLITE_MIXER/DAMPING must be positive")
CALL section_vals_val_get(xtb_section, "DO_EWALD", explicit=explicit)
IF (explicit) THEN
CALL section_vals_val_get(xtb_section, "DO_EWALD", &
@ -1683,14 +1710,14 @@ CONTAINS
IF (qs_control%xtb_control%do_tblite) THEN
CALL section_vals_val_get(xtb_tblite, "METHOD", &
i_val=qs_control%xtb_control%tblite_method)
CALL section_vals_val_get(xtb_tblite, "PARAM", &
c_val=qs_control%xtb_control%tblite_param_file)
CALL section_vals_val_get(xtb_tblite, "ACCURACY", &
r_val=qs_control%xtb_control%tblite_accuracy)
IF (qs_control%xtb_control%tblite_accuracy <= 0.0_dp) &
CPABORT("XTB/TBLITE/ACCURACY must be positive")
CALL section_vals_val_get(xtb_tblite, "SCC_MIXER", &
i_val=qs_control%xtb_control%tblite_scc_mixer)
CALL section_vals_val_get(xtb_tblite, "TBLITE_MIXER_DAMPING", &
r_val=qs_control%xtb_control%tblite_mixer_damping)
IF (qs_control%xtb_control%tblite_mixer_damping <= 0.0_dp) &
CPABORT("XTB/TBLITE_MIXER/DAMPING must be positive")
CALL section_vals_val_get(xtb_tblite, "REFERENCE_CLI", l_val=tblite_reference_cli)
CALL section_vals_get(xtb_tblite_ref_cli, explicit=tblite_reference_cli_section)
IF (tblite_reference_cli .AND. (.NOT. tblite_reference_cli_section)) &
@ -1699,11 +1726,7 @@ CONTAINS
CALL read_xtb_reference_cli_section(xtb_tblite_ref_cli, qs_control%xtb_control%reference_cli)
qs_control%xtb_control%reference_cli%enabled = .TRUE.
END IF
CALL cite_reference(Caldeweyher2017)
CALL cite_reference(Caldeweyher2020)
CALL cite_reference(Asgeirsson2017)
CALL cite_reference(Grimme2017)
CALL cite_reference(Bannwarth2019)
CALL cite_reference(Katbashev2025)
! tblite handles periodic long-range terms internally from the CP2K cell periodicity.
! Keep xtb_control%do_ewald as read above from XTB/DO_EWALD or SUBSYS/CELL/PERIODIC,
! matching the DFTB and CP2K-internal xTB setup.
@ -1712,6 +1735,62 @@ CONTAINS
CALL timestop(handle)
END SUBROUTINE read_qs_section
! **************************************************************************************************
!> \brief Read a TBLITE_MIXER section.
!> \param mixer_section input section
!> \param iterations tblite SCC iteration limit
!> \param memory Broyden history length
!> \param solver native tblite electronic solver id
!> \param damping mixer damping parameter
!> \param omega0 Broyden regularization weight
!> \param min_weight minimum dynamic Broyden weight
!> \param max_weight maximum dynamic Broyden weight
!> \param weight_factor residual-to-weight scaling factor
!> \param section_name diagnostic section name
! **************************************************************************************************
SUBROUTINE read_tblite_mixer_section(mixer_section, iterations, memory, solver, damping, omega0, min_weight, &
max_weight, weight_factor, section_name)
TYPE(section_vals_type), POINTER :: mixer_section
INTEGER, INTENT(INOUT) :: iterations, memory, solver
REAL(KIND=dp), INTENT(INOUT) :: damping, omega0, min_weight, max_weight, &
weight_factor
CHARACTER(LEN=*), INTENT(IN) :: section_name
LOGICAL :: explicit, memory_explicit
CALL section_vals_get(mixer_section, explicit=explicit)
IF (.NOT. explicit) RETURN
CALL section_vals_val_get(mixer_section, "ITERATIONS", i_val=iterations)
CALL section_vals_val_get(mixer_section, "MEMORY", explicit=memory_explicit)
IF (memory_explicit) CALL section_vals_val_get(mixer_section, "MEMORY", i_val=memory)
IF (.NOT. memory_explicit .OR. memory == tblite_mixer_memory_inherit) THEN
memory = iterations
END IF
CALL section_vals_val_get(mixer_section, "SOLVER", i_val=solver)
CALL section_vals_val_get(mixer_section, "DAMPING", r_val=damping)
CALL section_vals_val_get(mixer_section, "OMEGA0", r_val=omega0)
CALL section_vals_val_get(mixer_section, "MIN_WEIGHT", r_val=min_weight)
CALL section_vals_val_get(mixer_section, "MAX_WEIGHT", r_val=max_weight)
CALL section_vals_val_get(mixer_section, "WEIGHT_FACTOR", r_val=weight_factor)
IF (iterations < 1) CPABORT(TRIM(section_name)//"/ITERATIONS must be positive")
IF (memory < 1) CPABORT(TRIM(section_name)//"/MEMORY must be positive")
SELECT CASE (solver)
CASE (tblite_solver_gvd, tblite_solver_gvr)
CASE DEFAULT
CPABORT(TRIM(section_name)//"/SOLVER must be GVD or GVR")
END SELECT
IF (damping <= 0.0_dp) CPABORT(TRIM(section_name)//"/DAMPING must be positive")
IF (omega0 <= 0.0_dp) CPABORT(TRIM(section_name)//"/OMEGA0 must be positive")
IF (min_weight <= 0.0_dp) CPABORT(TRIM(section_name)//"/MIN_WEIGHT must be positive")
IF (max_weight <= 0.0_dp) CPABORT(TRIM(section_name)//"/MAX_WEIGHT must be positive")
IF (max_weight < min_weight) &
CPABORT(TRIM(section_name)//"/MAX_WEIGHT must not be smaller than MIN_WEIGHT")
IF (weight_factor <= 0.0_dp) CPABORT(TRIM(section_name)//"/WEIGHT_FACTOR must be positive")
END SUBROUTINE read_tblite_mixer_section
! **************************************************************************************************
!> \brief Read native tblite CLI reference options.
!> \param ref_cli_section input section
@ -1721,18 +1800,113 @@ CONTAINS
TYPE(section_vals_type), POINTER :: ref_cli_section
TYPE(xtb_reference_cli_type), INTENT(INOUT) :: ref_cli
REAL(KIND=dp), DIMENSION(:), POINTER :: efield
TYPE(section_vals_type), POINTER :: fit_section, guess_section, &
param_section, solvation_section, &
tagdiff_section
CALL section_vals_val_get(ref_cli_section, "_SECTION_PARAMETERS_", l_val=ref_cli%enabled)
CALL section_vals_val_get(ref_cli_section, "PROGRAM_NAME", c_val=ref_cli%program_name)
CALL section_vals_val_get(ref_cli_section, "GUESS", i_val=ref_cli%guess)
CALL section_vals_val_get(ref_cli_section, "WORK_DIRECTORY", c_val=ref_cli%work_directory)
CALL section_vals_val_get(ref_cli_section, "PREFIX", c_val=ref_cli%prefix)
CALL section_vals_val_get(ref_cli_section, "INPUT_FORMAT", c_val=ref_cli%input_format)
CALL section_vals_val_get(ref_cli_section, "RESTART", c_val=ref_cli%restart_file)
CALL section_vals_val_get(ref_cli_section, "GRAD", c_val=ref_cli%grad_file)
CALL section_vals_val_get(ref_cli_section, "JSON", c_val=ref_cli%json_file)
CALL section_vals_val_get(ref_cli_section, "POST_PROCESSING", c_val=ref_cli%post_processing)
CALL section_vals_val_get(ref_cli_section, "POST_PROCESSING_OUTPUT", &
c_val=ref_cli%post_processing_output_file)
CALL section_vals_val_get(ref_cli_section, "EFIELD", explicit=ref_cli%efield_active)
IF (ref_cli%efield_active) THEN
NULLIFY (efield)
CALL section_vals_val_get(ref_cli_section, "EFIELD", r_vals=efield)
ref_cli%efield = efield(1:3)
END IF
solvation_section => section_vals_get_subs_vals(ref_cli_section, "IMPLICIT_SOLVATION")
CALL section_vals_get(solvation_section, explicit=ref_cli%solvation_active)
IF (ref_cli%solvation_active) THEN
CALL section_vals_val_get(solvation_section, "MODEL", i_val=ref_cli%solvation_model)
CALL section_vals_val_get(solvation_section, "SOLVENT", c_val=ref_cli%solvation_solvent)
CALL section_vals_val_get(solvation_section, "BORN_KERNEL", i_val=ref_cli%solvation_born_kernel)
CALL section_vals_val_get(solvation_section, "SOLUTION_STATE", i_val=ref_cli%solvation_state)
IF (LEN_TRIM(ref_cli%solvation_solvent) == 0) &
CPABORT("REFERENCE_CLI implicit solvation needs SOLVENT")
IF (ref_cli%solvation_model == tblite_cli_solvation_cpcm .AND. &
ref_cli%solvation_born_kernel /= tblite_cli_born_kernel_auto) &
CPABORT("BORN_KERNEL is invalid with MODEL CPCM")
IF (ref_cli%solvation_state /= tblite_cli_solution_state_gsolv) THEN
SELECT CASE (ref_cli%solvation_model)
CASE (tblite_cli_solvation_alpb, tblite_cli_solvation_gbsa)
! Native tblite supports solution-state shifts for parametrized named-solvent ALPB/GBSA.
CASE (tblite_cli_solvation_gbe, tblite_cli_solvation_gb, tblite_cli_solvation_cpcm)
CPABORT("SOLUTION_STATE is valid only for ALPB/GBSA")
END SELECT
END IF
END IF
CALL section_vals_val_get(ref_cli_section, "ELECTRONIC_TEMPERATURE_GUESS", &
r_val=ref_cli%electronic_temperature_guess)
IF (ref_cli%electronic_temperature_guess < 0.0_dp) &
CPABORT("XTB/TBLITE/REFERENCE_CLI/ELECTRONIC_TEMPERATURE_GUESS must not be negative")
IF (ref_cli%electronic_temperature_guess > 0.0_dp .AND. ref_cli%guess /= tblite_guess_ceh) &
CPABORT("XTB/TBLITE/REFERENCE_CLI/ELECTRONIC_TEMPERATURE_GUESS requires GUESS CEH")
guess_section => section_vals_get_subs_vals(ref_cli_section, "GUESS_CLI")
CALL section_vals_get(guess_section, explicit=ref_cli%guess_cli%enabled)
IF (ref_cli%guess_cli%enabled) THEN
CALL section_vals_val_get(guess_section, "METHOD", i_val=ref_cli%guess_cli%method)
CALL section_vals_val_get(guess_section, "ELECTRONIC_TEMPERATURE_GUESS", &
r_val=ref_cli%guess_cli%electronic_temperature_guess)
IF (ref_cli%guess_cli%electronic_temperature_guess < 0.0_dp) &
CPABORT("REFERENCE_CLI/GUESS_CLI/ELECTRONIC_TEMPERATURE_GUESS must not be negative")
CALL section_vals_val_get(guess_section, "SOLVER", i_val=ref_cli%guess_cli%solver)
CALL section_vals_val_get(guess_section, "EFIELD", explicit=ref_cli%guess_cli%efield_active)
IF (ref_cli%guess_cli%efield_active) THEN
NULLIFY (efield)
CALL section_vals_val_get(guess_section, "EFIELD", r_vals=efield)
ref_cli%guess_cli%efield = efield(1:3)
END IF
CALL section_vals_val_get(guess_section, "GRAD", l_val=ref_cli%guess_cli%grad)
CALL section_vals_val_get(guess_section, "JSON", c_val=ref_cli%guess_cli%json_file)
CALL section_vals_val_get(guess_section, "INPUT_FORMAT", c_val=ref_cli%guess_cli%input_format)
CALL section_vals_val_get(guess_section, "INPUT_FILE", c_val=ref_cli%guess_cli%input_file)
END IF
param_section => section_vals_get_subs_vals(ref_cli_section, "PARAM_CLI")
CALL section_vals_get(param_section, explicit=ref_cli%param_cli%enabled)
IF (ref_cli%param_cli%enabled) THEN
CALL section_vals_val_get(param_section, "METHOD", explicit=ref_cli%param_cli%method_explicit, &
i_val=ref_cli%param_cli%method)
CALL section_vals_val_get(param_section, "OUTPUT", c_val=ref_cli%param_cli%output_file)
CALL section_vals_val_get(param_section, "INPUT_FILE", c_val=ref_cli%param_cli%input_file)
END IF
fit_section => section_vals_get_subs_vals(ref_cli_section, "FIT_CLI")
CALL section_vals_get(fit_section, explicit=ref_cli%fit_cli%enabled)
IF (ref_cli%fit_cli%enabled) THEN
CALL section_vals_val_get(fit_section, "PARAM_FILE", c_val=ref_cli%fit_cli%param_file)
CALL section_vals_val_get(fit_section, "INPUT_FILE", c_val=ref_cli%fit_cli%input_file)
CALL section_vals_val_get(fit_section, "DRY_RUN", l_val=ref_cli%fit_cli%dry_run)
CALL section_vals_val_get(fit_section, "COPY", c_val=ref_cli%fit_cli%copy_file)
IF (LEN_TRIM(ref_cli%fit_cli%param_file) == 0) &
CPABORT("XTB/TBLITE/REFERENCE_CLI/FIT_CLI needs PARAM_FILE")
IF (LEN_TRIM(ref_cli%fit_cli%input_file) == 0) &
CPABORT("XTB/TBLITE/REFERENCE_CLI/FIT_CLI needs INPUT_FILE")
END IF
tagdiff_section => section_vals_get_subs_vals(ref_cli_section, "TAGDIFF_CLI")
CALL section_vals_get(tagdiff_section, explicit=ref_cli%tagdiff_cli%enabled)
IF (ref_cli%tagdiff_cli%enabled) THEN
CALL section_vals_val_get(tagdiff_section, "ACTUAL", c_val=ref_cli%tagdiff_cli%actual_file)
CALL section_vals_val_get(tagdiff_section, "REFERENCE", c_val=ref_cli%tagdiff_cli%reference_file)
CALL section_vals_val_get(tagdiff_section, "FIT", l_val=ref_cli%tagdiff_cli%fit)
IF (LEN_TRIM(ref_cli%tagdiff_cli%actual_file) == 0) &
CPABORT("XTB/TBLITE/REFERENCE_CLI/TAGDIFF_CLI needs ACTUAL")
IF (LEN_TRIM(ref_cli%tagdiff_cli%reference_file) == 0) &
CPABORT("XTB/TBLITE/REFERENCE_CLI/TAGDIFF_CLI needs REFERENCE")
END IF
CALL section_vals_val_get(ref_cli_section, "KEEP_FILES", l_val=ref_cli%keep_files)
CALL section_vals_val_get(ref_cli_section, "ERROR_LIMIT", r_val=ref_cli%error_limit)
CALL section_vals_val_get(ref_cli_section, "STOP_ON_ERROR", l_val=ref_cli%stop_on_error)
CALL section_vals_val_get(ref_cli_section, "CHECK_ENERGY", l_val=ref_cli%check_energy)
CALL section_vals_val_get(ref_cli_section, "CHECK_FORCES", l_val=ref_cli%check_forces)
CALL section_vals_val_get(ref_cli_section, "CHECK_VIRIAL", l_val=ref_cli%check_virial)
CALL section_vals_val_get(ref_cli_section, "ACCURACY", r_val=ref_cli%accuracy)
CALL section_vals_val_get(ref_cli_section, "ITERATIONS", i_val=ref_cli%iterations)
END SUBROUTINE read_xtb_reference_cli_section
@ -2362,7 +2536,7 @@ CONTAINS
CHARACTER(len=*), PARAMETER :: routineN = 'write_xtb_control'
CHARACTER(LEN=16) :: scc_mixer_name
CHARACTER(LEN=16) :: scc_mixer_name, solver_name
INTEGER :: handle, output_unit
TYPE(cp_logger_type), POINTER :: logger
@ -2432,12 +2606,38 @@ CONTAINS
CASE DEFAULT
CPABORT("Unknown tblite SCC mixer")
END SELECT
SELECT CASE (xtb_control%tblite_mixer_solver)
CASE (tblite_solver_gvd)
solver_name = "GVD"
CASE (tblite_solver_gvr)
solver_name = "GVR"
CASE DEFAULT
CPABORT("Unknown tblite SCC mixer solver")
END SELECT
WRITE (UNIT=output_unit, FMT="(T2,A,T72,A)") &
"xTB| SCC mixer:", TRIM(scc_mixer_name)
WRITE (UNIT=output_unit, FMT="(T2,A,T71,ES10.3)") &
"xTB| tblite accuracy:", xtb_control%tblite_accuracy
IF (LEN_TRIM(xtb_control%tblite_param_file) > 0) THEN
WRITE (UNIT=output_unit, FMT="(T2,A,T33,A)") &
"xTB| tblite parameter file:", TRIM(xtb_control%tblite_param_file)
END IF
WRITE (UNIT=output_unit, FMT="(T2,A,T71,F10.3)") &
"xTB| tblite SCC mixer damping:", xtb_control%tblite_mixer_damping
WRITE (UNIT=output_unit, FMT="(T2,A,T71,I10)") &
"xTB| tblite SCC mixer iterations:", xtb_control%tblite_mixer_iterations
WRITE (UNIT=output_unit, FMT="(T2,A,T71,I10)") &
"xTB| tblite SCC mixer memory:", xtb_control%tblite_mixer_memory
WRITE (UNIT=output_unit, FMT="(T2,A,T72,A)") &
"xTB| tblite SCC mixer solver:", TRIM(solver_name)
WRITE (UNIT=output_unit, FMT="(T2,A,T71,ES10.3)") &
"xTB| tblite SCC mixer omega0:", xtb_control%tblite_mixer_omega0
WRITE (UNIT=output_unit, FMT="(T2,A,T71,ES10.3)") &
"xTB| tblite SCC mixer min weight:", xtb_control%tblite_mixer_min_weight
WRITE (UNIT=output_unit, FMT="(T2,A,T71,ES10.3)") &
"xTB| tblite SCC mixer max weight:", xtb_control%tblite_mixer_max_weight
WRITE (UNIT=output_unit, FMT="(T2,A,T71,ES10.3)") &
"xTB| tblite SCC mixer weight factor:", xtb_control%tblite_mixer_weight_factor
WRITE (UNIT=output_unit, FMT="(/)")
END IF

34
src/input_constants.F
View file

@ -1361,6 +1361,40 @@ MODULE input_constants
tblite_scc_mixer_cp2k = 2, &
tblite_scc_mixer_none = 3
! tblite SCC mixer defaults matching the tblite library
INTEGER, PARAMETER, PUBLIC :: tblite_mixer_iterations_default = 250, &
tblite_mixer_memory_inherit = 0
REAL(KIND=dp), PARAMETER, PUBLIC :: tblite_mixer_damping_default = 0.4_dp, &
tblite_mixer_max_weight_default = 100000.0_dp, &
tblite_mixer_min_weight_default = 1.0_dp, &
tblite_mixer_omega0_default = 0.01_dp, &
tblite_mixer_weight_factor_default = 0.01_dp
! tblite reference CLI initial guess selection
INTEGER, PARAMETER, PUBLIC :: tblite_guess_sad = 0, &
tblite_guess_eeq = 1, &
tblite_guess_ceh = 2
! tblite native electronic solver selection
INTEGER, PARAMETER, PUBLIC :: tblite_solver_gvd = 0, &
tblite_solver_gvr = 1
! tblite reference CLI implicit solvation selection
INTEGER, PARAMETER, PUBLIC :: tblite_cli_solvation_none = 0, &
tblite_cli_solvation_alpb = 1, &
tblite_cli_solvation_gbsa = 2, &
tblite_cli_solvation_gbe = 3, &
tblite_cli_solvation_gb = 4, &
tblite_cli_solvation_cpcm = 5
INTEGER, PARAMETER, PUBLIC :: tblite_cli_born_kernel_auto = 0, &
tblite_cli_born_kernel_p16 = 1, &
tblite_cli_born_kernel_still = 2
INTEGER, PARAMETER, PUBLIC :: tblite_cli_solution_state_gsolv = 0, &
tblite_cli_solution_state_bar1mol = 1, &
tblite_cli_solution_state_reference = 2
! SMEAGOL interface
INTEGER, PARAMETER, PUBLIC :: smeagol_bulklead_leftright = 1, &
smeagol_bulklead_left = 2, &

806
src/input_cp2k_tb.F
View file

@ -12,14 +12,27 @@
!> \author fawzi
! **************************************************************************************************
MODULE input_cp2k_tb
USE bibliography, ONLY: &
Asgeirsson2017, Bannwarth2019, Caldeweyher2017, Caldeweyher2020, Elstner1998, Grimme2017, &
Hu2007, Porezag1995, Seifert1996, Zhechkov2005
USE bibliography, ONLY: Elstner1998,&
Grimme2017,&
Hu2007,&
Katbashev2025,&
Porezag1995,&
Seifert1996,&
Zhechkov2005
USE cp_units, ONLY: cp_unit_to_cp2k
USE eeq_input, ONLY: create_eeq_control_section
USE input_constants, ONLY: &
dispersion_d2, dispersion_d3, dispersion_d3bj, dispersion_uff, gfn1xtb, gfn2xtb, &
gfn_tblite, ipea1xtb, slater, tblite_scc_mixer_auto, tblite_scc_mixer_cp2k, &
tblite_scc_mixer_none, tblite_scc_mixer_tblite
gfn_tblite, ipea1xtb, slater, tblite_cli_born_kernel_auto, tblite_cli_born_kernel_p16, &
tblite_cli_born_kernel_still, tblite_cli_solution_state_bar1mol, &
tblite_cli_solution_state_gsolv, tblite_cli_solution_state_reference, &
tblite_cli_solvation_alpb, tblite_cli_solvation_cpcm, tblite_cli_solvation_gb, &
tblite_cli_solvation_gbe, tblite_cli_solvation_gbsa, tblite_guess_ceh, tblite_guess_eeq, &
tblite_guess_sad, tblite_mixer_damping_default, tblite_mixer_iterations_default, &
tblite_mixer_max_weight_default, tblite_mixer_memory_inherit, &
tblite_mixer_min_weight_default, tblite_mixer_omega0_default, &
tblite_mixer_weight_factor_default, tblite_scc_mixer_auto, tblite_scc_mixer_cp2k, &
tblite_scc_mixer_none, tblite_scc_mixer_tblite, tblite_solver_gvd, tblite_solver_gvr
USE input_cp2k_mm, ONLY: create_GENPOT_section
USE input_keyword_types, ONLY: keyword_create,&
keyword_release,&
@ -29,7 +42,8 @@ MODULE input_cp2k_tb
section_create,&
section_release,&
section_type
USE input_val_types, ONLY: char_t
USE input_val_types, ONLY: char_t,&
real_t
USE kinds, ONLY: dp
USE string_utilities, ONLY: s2a
#include "./base/base_uses.f90"
@ -64,6 +78,11 @@ CONTAINS
CALL section_add_subsection(section, subsection)
CALL section_release(subsection)
NULLIFY (subsection)
CALL create_tblite_mixer_section(subsection)
CALL section_add_subsection(section, subsection)
CALL section_release(subsection)
NULLIFY (keyword)
CALL keyword_create(keyword, __LOCATION__, name="self_consistent", &
description="Use self-consistent method", &
@ -150,6 +169,10 @@ CONTAINS
CALL section_add_subsection(section, subsection)
CALL section_release(subsection)
CALL create_tblite_mixer_section(subsection)
CALL section_add_subsection(section, subsection)
CALL section_release(subsection)
CALL create_xtb_tblite_section(subsection)
CALL section_add_subsection(section, subsection)
CALL section_release(subsection)
@ -169,8 +192,9 @@ CONTAINS
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL add_tb_scc_mixer_keywords(section, "CP2K-internal xTB", &
"AUTO keeps the CP2K charge mixer for CP2K-internal xTB.")
CALL add_tb_scc_mixer_keywords(section, "xTB", &
"AUTO keeps the CP2K charge mixer for CP2K-internal xTB and uses "// &
"tblite's native SCC mixer for XTB/GFN_TYPE TBLITE.")
CALL keyword_create(keyword, __LOCATION__, name="DO_EWALD", &
description="Deprecated debug override for the xTB Ewald treatment. "// &
@ -579,50 +603,85 @@ CONTAINS
description="Section used to specify options for an xTB computation using tblite. "// &
"This section is required when XTB/GFN_TYPE is set to TBLITE. "// &
"Periodicity follows SUBSYS/CELL/PERIODIC; the deprecated XTB/DO_EWALD keyword "// &
"is read consistently with CP2K-internal xTB for diagnostics/debugging.", &
n_keywords=1, n_subsections=1, repeats=.FALSE., citations=[Caldeweyher2017, Caldeweyher2020, &
Asgeirsson2017, Grimme2017, Bannwarth2019])
"is read consistently with CP2K-internal xTB for diagnostics/debugging. "// &
"Initial densities and restarts are controlled by the regular CP2K SCF settings, "// &
"for example DFT/SCF/SCF_GUESS, not by a separate tblite guess in this section. "// &
"Spin-polarized CP2K/tblite calculations are selected with the regular DFT/UKS keyword "// &
"or its LSD/SPIN_POLARIZED aliases; DFT/MULTIPLICITY sets the number of unpaired "// &
"electrons. UKS uses tblite's spin-polarized Hamiltonian; AUTO selects the native tblite "// &
"SCC mixer for XTB/GFN_TYPE TBLITE, while SCC_MIXER CP2K mixes both total-charge and "// &
"magnetization SCC variables through CP2K's TB charge-mixing infrastructure. Native "// &
"tblite SCC convergence follows ACCURACY; SCC_MIXER CP2K follows the regular CP2K "// &
"SCF convergence settings such as DFT/SCF/EPS_SCF.", &
n_keywords=1, n_subsections=1, repeats=.FALSE., citations=[Katbashev2025])
NULLIFY (keyword)
CALL keyword_create(keyword, __LOCATION__, name="_SECTION_PARAMETERS_", &
description="Marks the tblite options section as present. The tblite backend is selected "// &
"with XTB/GFN_TYPE TBLITE.", &
description="Marks the tblite options section as present. The actual switch to the tblite "// &
"backend is XTB/GFN_TYPE TBLITE; this section then collects the numerical model, SCC "// &
"mixing, and optional native-reference settings used by that backend.", &
lone_keyword_l_val=.TRUE., default_l_val=.FALSE.)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
NULLIFY (keyword)
CALL keyword_create(keyword, __LOCATION__, name="METHOD", &
description="Selection of the method used in tblite.", &
description="Selects the xTB Hamiltonian model used by tblite. Without PARAM this chooses "// &
"one of tblite's built-in parametrizations, including the basis, reference occupations, "// &
"repulsion, dispersion, electrostatic, and coordination-number dependent terms. When PARAM "// &
"is given, METHOD remains the declared model family that the custom parametrization is "// &
"expected to implement and that CP2K uses for method-dependent setup and diagnostics.", &
usage="METHOD (GFN1|GFN2|IPEA1)", &
enum_c_vals=s2a("GFN1", "GFN2", "IPEA1"), &
enum_i_vals=[gfn1xtb, gfn2xtb, ipea1xtb], &
enum_desc=s2a("Uses the GFN1-XTB method by Grimme.", &
"Uses the GFN2-XTB method by Grimme.", &
"Uses the IEPEA1 method by Grimme."), &
"Uses the IPEA1 method by Grimme."), &
default_i_val=gfn2xtb)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL add_tb_scc_mixer_keywords(section, "CP2K/tblite xTB", &
"AUTO uses tblite's internal SCC mixer.")
CALL keyword_create(keyword, __LOCATION__, name="PARAM", &
description="Custom tblite parametrization file. The file is read by tblite and used to "// &
"construct the xTB calculator instead of the built-in parameter table for METHOD. It may "// &
"therefore change model constants such as Hamiltonian, repulsion, dispersion, electrostatic, "// &
"and coordination-number response parameters. It does not change the CP2K charge, spin, "// &
"cell, k-point, or SCF setup. The parametrization must be compatible with the selected "// &
"METHOD; CP2K does not reinterpret or validate the physical content of the file.", &
usage="PARAM filename", n_var=1, type_of_var=char_t, default_c_val="")
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
NULLIFY (keyword)
CALL keyword_create(keyword, __LOCATION__, name="ACCURACY", &
description="Numerical accuracy factor for the CP2K/tblite backend, matching native "// &
"tblite's --acc option. The default matches native tblite. Smaller values tighten, "// &
"larger values loosen, the SCC convergence target and integral cutoff.", &
description="Numerical accuracy factor for the CP2K/tblite backend. This scales tblite's "// &
"internal accuracy-dependent thresholds. With the native tblite SCC mixer, this is the "// &
"user-visible convergence control and corresponds to native tblite's --acc setting. With "// &
"SCC_MIXER CP2K, SCF convergence instead follows DFT/SCF/EPS_SCF; ACCURACY still controls "// &
"the tblite numerical setup, such as the distance cutoff used to build the xTB basis and "// &
"neighbor data. "// &
"The default matches native tblite. Smaller values make the calculation tighter and usually "// &
"more expensive; larger values loosen the numerical setup and can affect energies, forces, "// &
"and stress. Native REFERENCE_CLI diagnostics inherit this value so the production and "// &
"external reference calculations use the same accuracy setting.", &
usage="ACCURACY 1.0", default_r_val=1.0_dp)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
NULLIFY (keyword)
CALL keyword_create(keyword, __LOCATION__, name="REFERENCE_CLI", &
description="Enable the native tblite CLI reference check. If true, the "// &
"XTB/TBLITE/REFERENCE_CLI section must be present. The reference check is also "// &
"enabled whenever that section is present. This diagnostic path is skipped for "// &
"CP2K multi-k-point calculations, because the native tblite CLI does not reproduce "// &
"CP2K KPOINTS sampling.", &
description="Enable an optional diagnostic comparison against an external native tblite "// &
"command line calculation. CP2K writes the current geometry, charge, spin, method, optional "// &
"PARAM file, electronic temperature, and requested reference settings to temporary files, "// &
"runs the external program, and compares the resulting energy, gradient, and optionally "// &
"virial with the CP2K/tblite values. This check is meant for debugging backend consistency, "// &
"not for production sampling. The native tblite CLI exposes only an electronic temperature "// &
"for the occupation broadening; if CP2K uses another smearing method, the reference run "// &
"prints a warning and uses Fermi-Dirac smearing with the CP2K electronic temperature. "// &
"If true, the XTB/TBLITE/REFERENCE_CLI section must be present. "// &
"The check is also enabled whenever that section is present. It is skipped for CP2K "// &
"multi-k-point calculations, because the native tblite CLI does not reproduce CP2K KPOINTS "// &
"sampling.", &
usage="REFERENCE_CLI", default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
@ -634,6 +693,121 @@ CONTAINS
END SUBROUTINE create_xtb_tblite_section
! **************************************************************************************************
!> \brief Creates the common &TBLITE_MIXER section for TB SCC-variable mixing.
!> \param section section to create
! **************************************************************************************************
SUBROUTINE create_tblite_mixer_section(section)
TYPE(section_type), POINTER :: section
TYPE(keyword_type), POINTER :: keyword
CPASSERT(.NOT. ASSOCIATED(section))
CALL section_create(section, __LOCATION__, name="TBLITE_MIXER", &
description="Controls tblite's modified Broyden SCC-variable mixer when SCC_MIXER is set "// &
"to TBLITE, either explicitly or through AUTO where AUTO selects tblite. The mixer "// &
"variables are the self-consistent "// &
"xTB/DFTB populations and, for methods that require them, atomic multipoles. ITERATIONS "// &
"limits the number of tblite SCC-mixer updates, while MEMORY controls how many previous "// &
"Broyden update vectors are retained. These are independent quantities when MEMORY is set "// &
"explicitly; otherwise MEMORY follows ITERATIONS, matching the tblite library default. "// &
"DAMPING controls the size of the retained population/multipole update. OMEGA0, "// &
"MIN_WEIGHT, MAX_WEIGHT, and WEIGHT_FACTOR expose tblite's modified-Broyden weighting "// &
"constants. ITERATIONS is the tblite-side SCC-mixer update limit and defaults to the "// &
"native tblite value of 250. When SCC_MIXER is explicitly set to TBLITE, CP2K also "// &
"sets the regular DFT/SCF/MAX_SCF limit to ITERATIONS so that the tblite SCC cycle is "// &
"not truncated by CP2K's default SCF limit. With SCC_MIXER AUTO or CP2K, DFT/SCF/MAX_SCF "// &
"keeps its normal CP2K meaning. This section configures the tblite SCC mixer, not the "// &
"regular CP2K charge mixer. With SCC_MIXER CP2K, the CP2K-side SCC-variable mixer is "// &
"controlled by DFT/SCF/MIXING. Native tblite "// &
"REFERENCE_CLI diagnostics inherit this section. ITERATIONS and SOLVER are representable "// &
"by tblite run directly; CP2K reports inherited MEMORY, DAMPING, or Broyden-weight settings "// &
"that native tblite CLI cannot reproduce.", &
n_keywords=1, repeats=.FALSE.)
NULLIFY (keyword)
CALL keyword_create(keyword, __LOCATION__, name="ITERATIONS", &
description="Maximum number of tblite SCC-mixer updates. This is the tblite-side SCC "// &
"iteration limit, matching native tblite's --iterations setting for reference CLI "// &
"diagnostics. For explicit SCC_MIXER TBLITE runs, CP2K synchronizes DFT/SCF/MAX_SCF to "// &
"this value. For SCC_MIXER AUTO or CP2K, DFT/SCF/MAX_SCF remains the normal CP2K "// &
"SCF-loop iteration limit. ITERATIONS is independent of MEMORY, which controls the "// &
"Broyden history length.", &
usage="ITERATIONS 250", default_i_val=tblite_mixer_iterations_default)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="MEMORY", &
description="Number of previous modified-Broyden update vectors kept by the tblite SCC "// &
"mixer. This is a history length, not an iteration limit. Larger values retain more "// &
"history and use more memory; smaller values reduce the history and can be more robust for "// &
"difficult SCC cycles. A value of zero means library default: inherit ITERATIONS, as native "// &
"tblite does when it constructs the Broyden mixer from calc%max_iter.", &
usage="MEMORY 250", default_i_val=tblite_mixer_memory_inherit)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="SOLVER", &
description="Electronic eigensolver selected for native tblite SCC calculations where "// &
"tblite owns the electronic solve, and forwarded to native REFERENCE_CLI diagnostics as "// &
"tblite run --solver. GVD is tblite's default LAPACK divide-and-conquer generalized "// &
"symmetric eigensolver. GVR selects LAPACK's relatively robust generalized symmetric "// &
"eigensolver. Production CP2K/tblite calculations still use CP2K's electronic "// &
"diagonalization machinery.", &
usage="SOLVER (GVD|GVR)", &
enum_c_vals=s2a("GVD", "GVR"), &
enum_i_vals=[tblite_solver_gvd, tblite_solver_gvr], &
enum_desc=s2a("Use LAPACK's divide-and-conquer generalized symmetric eigensolver.", &
"Use LAPACK's relatively robust generalized symmetric eigensolver."), &
default_i_val=tblite_solver_gvd)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="DAMPING", &
description="Damping parameter for the tblite modified Broyden SCC mixer. It controls the "// &
"size of the population/multipole update retained by the native tblite mixer between SCC "// &
"iterations. Smaller values damp oscillatory SCC cycles more strongly but may slow "// &
"convergence; larger values can accelerate well-behaved cases but may destabilize difficult "// &
"ones.", &
usage="DAMPING 0.4", default_r_val=tblite_mixer_damping_default)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="OMEGA0", &
description="Regularization weight added to the diagonal of tblite's modified-Broyden "// &
"linear system. The default matches the hard-coded value in native tblite and damps nearly "// &
"singular history updates without changing the first simple-damping step.", &
usage="OMEGA0 0.01", default_r_val=tblite_mixer_omega0_default)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="MIN_WEIGHT", &
description="Lower bound for the dynamic Broyden history weight derived from the current "// &
"SCC residual. The default matches native tblite and prevents tiny weights from removing "// &
"history vectors from the update.", &
usage="MIN_WEIGHT 1.0", default_r_val=tblite_mixer_min_weight_default)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="MAX_WEIGHT", &
description="Upper bound for the dynamic Broyden history weight derived from the current "// &
"SCC residual. The default matches native tblite and caps the influence of very small "// &
"residual norms.", &
usage="MAX_WEIGHT 100000.0", default_r_val=tblite_mixer_max_weight_default)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="WEIGHT_FACTOR", &
description="Residual-to-weight scaling factor used by tblite's modified Broyden mixer. "// &
"For a residual norm above WEIGHT_FACTOR/MAX_WEIGHT, the dynamic weight is approximately "// &
"WEIGHT_FACTOR divided by that residual norm; otherwise MAX_WEIGHT is used before applying "// &
"MIN_WEIGHT. The default matches native tblite.", &
usage="WEIGHT_FACTOR 0.01", default_r_val=tblite_mixer_weight_factor_default)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
END SUBROUTINE create_tblite_mixer_section
! **************************************************************************************************
!> \brief Adds common SCC-mixer keywords for TB methods.
!> \param section section receiving the keywords
@ -649,8 +823,21 @@ CONTAINS
NULLIFY (keyword)
CALL keyword_create(keyword, __LOCATION__, name="SCC_MIXER", &
description="Selects the SCC variable mixer for "//TARGET//" calculations. "// &
auto_desc//" TBLITE forces the tblite modified Broyden SCC mixer, CP2K forces CP2K "// &
"charge mixing, and NONE updates SCC variables without mixing.", &
auto_desc//" The SCC variables are the model populations and, where required by the "// &
"selected method, atomic multipoles that feed the self-consistent xTB potential. TBLITE "// &
"uses tblite's modified Broyden mixer for those variables inside the CP2K SCF cycle. CP2K "// &
"maps the variables onto CP2K's charge-mixing infrastructure. When TBLITE is active, the "// &
"native SCC convergence follows XTB/TBLITE/ACCURACY and the tblite-side SCC update limit "// &
"follows TBLITE_MIXER/ITERATIONS. If SCC_MIXER is explicitly set to TBLITE, CP2K also "// &
"sets DFT/SCF/MAX_SCF to TBLITE_MIXER/ITERATIONS. With SCC_MIXER AUTO or CP2K, MAX_SCF "// &
"keeps its normal CP2K meaning. When CP2K is active, convergence follows the normal CP2K SCF "// &
"controls, in particular DFT/SCF/EPS_SCF and DFT/SCF/MIXING. For GFN2/tblite, the CP2K "// &
"mixer acts on the full SCC-variable set: shell charges plus atomic dipole and quadrupole "// &
"variables. For CP2K-internal GFN1 and DFTB/DFTB3, the SCC variables are only charge or "// &
"shell-charge like. The "// &
"initial SCC variables are seeded from CP2K's current density, so DFT/SCF/SCF_GUESS and "// &
"DFT/WFN_RESTART_FILE_NAME define the starting point. NONE performs direct updates without "// &
"mixing and is intended for debugging, since it can be unstable.", &
usage="SCC_MIXER (AUTO|TBLITE|CP2K|NONE)", &
enum_c_vals=s2a("AUTO", "TBLITE", "CP2K", "NONE"), &
enum_i_vals=[tblite_scc_mixer_auto, tblite_scc_mixer_tblite, &
@ -663,14 +850,6 @@ CONTAINS
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="TBLITE_MIXER_DAMPING", &
description="Damping parameter for the tblite modified Broyden SCC mixer. "// &
"Only active when the effective SCC mixer is TBLITE, either explicitly or via AUTO. "// &
"The iteration limit is taken from DFT/SCF/MAX_SCF.", &
usage="TBLITE_MIXER_DAMPING 0.4", default_r_val=0.4_dp)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
END SUBROUTINE add_tb_scc_mixer_keywords
! **************************************************************************************************
@ -681,88 +860,603 @@ CONTAINS
TYPE(section_type), POINTER :: section
TYPE(keyword_type), POINTER :: keyword
TYPE(section_type), POINTER :: subsection
CPASSERT(.NOT. ASSOCIATED(section))
CALL section_create(section, __LOCATION__, name="REFERENCE_CLI", &
description="Run the native tblite command line interface as a reference "// &
"for CP2K/tblite energies, nuclear gradients, and optionally virials. "// &
"The section is a lone section: if it is present, the reference check is enabled.", &
"The section is a lone section: if it is present, the reference check is enabled. By default "// &
"the native CLI calculation inherits the CP2K/tblite method, PARAM file, ACCURACY, charge, "// &
"spin state, spin-polarized Hamiltonian setting, electronic temperature, "// &
"TBLITE_MIXER/ITERATIONS, and TBLITE_MIXER/SOLVER from the surrounding input. CP2K forwards "// &
"DFT/UKS, including its LSD and SPIN_POLARIZED aliases, as native tblite "// &
"--spin-polarized; DFT/MULTIPLICITY is forwarded separately as --spin. "// &
"REFERENCE_CLI/EFIELD can add a homogeneous electric field to the "// &
"external native tblite command only. REFERENCE_CLI/IMPLICIT_SOLVATION can add native "// &
"tblite implicit-solvent settings to the external reference command only. "// &
"Native tblite run does not expose independent options for mixer MEMORY, DAMPING, OMEGA0, "// &
"MIN_WEIGHT, MAX_WEIGHT, or WEIGHT_FACTOR; CP2K warns if these inherited production settings "// &
"cannot be reproduced and aborts when STOP_ON_ERROR is enabled. "// &
"Native CLI verbosity follows GLOBAL/PRINT_LEVEL: SILENT is forwarded as --silent, and "// &
"HIGH or DEBUG are forwarded as --verbose. "// &
"It remains a diagnostic one-shot calculation from temporary input files and is independent "// &
"of CP2K's SCF history, diagonalization, and k-point machinery. If RESTART "// &
"is set, the named native tblite restart file is passed to the external command. Non-Fermi "// &
"CP2K smearing methods cannot be represented by native tblite and are replaced by a "// &
"Fermi-Dirac electronic temperature in the reference command with an explicit warning.", &
n_keywords=1, n_subsections=0, repeats=.FALSE.)
NULLIFY (keyword)
CALL keyword_create(keyword, __LOCATION__, name="_SECTION_PARAMETERS_", &
description="Activates the native tblite CLI reference check when the section is present.", &
description="Activates the native tblite CLI reference check when the section is present. "// &
"The check compares CP2K/tblite against a freshly executed external tblite calculation.", &
lone_keyword_l_val=.TRUE., default_l_val=.FALSE.)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="PROGRAM_NAME", &
description="Executable name or path for the native tblite command line program.", &
description="Executable name or path for the native tblite command line program used for "// &
"the reference calculation. This allows testing the CP2K/tblite implementation against a "// &
"specific tblite build without changing the CP2K executable.", &
usage="PROGRAM_NAME tblite", n_var=1, type_of_var=char_t, default_c_val="tblite")
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="GUESS", &
description="Initial population guess used only for the native tblite reference command. "// &
"SAD uses the superposition of atomic densities, matching the default of tblite run. EEQ "// &
"uses electronegativity equilibration charges, while CEH uses the charge-equilibration "// &
"Hamiltonian guess. This keyword does not affect the production CP2K/tblite calculation; "// &
"there, initial densities and restarts remain controlled by CP2K's SCF machinery.", &
usage="GUESS (SAD|EEQ|CEH)", &
enum_c_vals=s2a("SAD", "EEQ", "CEH"), &
enum_i_vals=[tblite_guess_sad, tblite_guess_eeq, tblite_guess_ceh], &
enum_desc=s2a("Use the superposition of atomic densities guess.", &
"Use the electronegativity equilibration guess.", &
"Use the charge-equilibration Hamiltonian guess."), &
default_i_val=tblite_guess_sad)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="WORK_DIRECTORY", &
description="Directory used for temporary native tblite CLI input and output files.", &
description="Directory used for the temporary native tblite CLI input and output files. "// &
"The CP2K/tblite result is not taken from this directory; the files are only used to run and "// &
"inspect the independent reference calculation.", &
usage="WORK_DIRECTORY .", n_var=1, type_of_var=char_t, default_c_val=".")
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="PREFIX", &
description="Prefix for temporary native tblite CLI input and output files.", &
description="Prefix for the temporary native tblite CLI input and output files. Changing "// &
"the prefix is useful when several reference checks are run in the same directory or when "// &
"KEEP_FILES is used to inspect the generated geometry, gradient, JSON, or log files.", &
usage="PREFIX tblite-reference", n_var=1, type_of_var=char_t, &
default_c_val="tblite-reference")
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="INPUT_FORMAT", &
description="Input format hint passed to native tblite run as --input. The default is GEN, "// &
"matching the temporary DFTB+ GEN geometry written by CP2K for the reference calculation. "// &
"Only change this together with a compatible externally inspected or modified input file "// &
"workflow; the normal CP2K-generated reference geometry is GEN.", &
usage="INPUT_FORMAT gen", n_var=1, type_of_var=char_t, default_c_val="gen")
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="RESTART", &
description="Native tblite restart file passed to the external reference command. When this "// &
"keyword is absent, CP2K passes --no-restart so each diagnostic reference is a clean one-shot "// &
"run from the generated geometry and selected CLI options. When a filename is given, CP2K "// &
"passes --restart with that file. This affects only the external native tblite run; it does "// &
"not read or write CP2K wavefunction or density restart data and is therefore independent of "// &
"DFT/SCF/SCF_GUESS RESTART.", &
usage="RESTART filename", n_var=1, type_of_var=char_t, default_c_val="")
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="POST_PROCESSING", &
description="Additional native tblite post-SCF analysis passed as tblite run "// &
"--post-processing. The value can be a built-in post-processing module name or a TOML file. "// &
"Native tblite already enables Mayer-Wiberg bond-order analysis internally by default. "// &
"The additional built-in module names currently exposed by tblite include molmom for "// &
"molecular moments and xtbml for xTB-ML descriptors. If the value names a TOML file, tblite "// &
"reads its [post-processing] configuration and can select the post-processing modules more "// &
"finely. This keyword affects only the external REFERENCE_CLI diagnostic run; CP2K does not "// &
"parse the generated post-processing data for the energy/force/virial comparison.", &
usage="POST_PROCESSING molmom", n_var=1, type_of_var=char_t, default_c_val="")
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="POST_PROCESSING_OUTPUT", &
description="Filename passed to native tblite as --post-processing-output. Native tblite "// &
"documents this as the NPZ output file for post-processing data, with tblite-data.npz as its "// &
"CLI default. In the locally checked tblite 0.5.0 source this option appears in the help text "// &
"but is not wired in the command-line parser, so CP2K emits it only when explicitly requested "// &
"and prints a warning before running the reference command. Use this keyword only with tblite "// &
"CLI builds that actually accept the option. Unless KEEP_FILES is enabled, CP2K removes this "// &
"explicit output file after the reference check.", &
usage="POST_PROCESSING_OUTPUT tblite-data.npz", n_var=1, type_of_var=char_t, &
default_c_val="", lone_keyword_c_val="tblite-data.npz")
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="GRAD", &
description="Filename passed to native tblite as --grad for the tagged ASCII gradient output. "// &
"The native file contains the total energy, energy contributions, analytical molecular "// &
"gradient, and virial. CP2K reads this file for the REFERENCE_CLI energy, force, and virial "// &
"checks. If the keyword is omitted, CP2K writes a temporary PREFIX.grad file in "// &
"WORK_DIRECTORY. If the keyword is present without a filename, CP2K uses tblite's CLI default "// &
"name tblite.txt. Unless KEEP_FILES is enabled, CP2K removes the selected file after the "// &
"reference check.", &
usage="GRAD tblite.txt", n_var=1, type_of_var=char_t, default_c_val="", &
lone_keyword_c_val="tblite.txt")
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="JSON", &
description="Filename passed to native tblite as --json for JSON result output. Without "// &
"--grad the native JSON usually contains the energy and energy contributions; because CP2K's "// &
"REFERENCE_CLI path also requests --grad, native tblite can additionally include derivative "// &
"data such as gradient and virial when supported by the CLI version. CP2K currently reads the "// &
"tagged GRAD file for comparisons and keeps the JSON file as an inspectable native artifact. "// &
"If the keyword is omitted, CP2K writes a temporary PREFIX.json file in WORK_DIRECTORY. If the "// &
"keyword is present without a filename, CP2K uses tblite's CLI default name tblite.json. "// &
"Unless KEEP_FILES is enabled, CP2K removes the selected file after the reference check.", &
usage="JSON tblite.json", n_var=1, type_of_var=char_t, default_c_val="", &
lone_keyword_c_val="tblite.json")
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="ELECTRONIC_TEMPERATURE_GUESS", &
description="Electronic temperature used only for the native tblite reference command's "// &
"initial CEH population guess. CP2K forwards positive values as tblite run "// &
"--etemp-guess. The value does not affect CP2K/tblite production calculations and is "// &
"independent of DFT/SCF/SMEAR/ELECTRONIC_TEMPERATURE, which controls the final electronic "// &
"occupation temperature passed as --etemp. A value of zero leaves the native tblite default "// &
"for the guess temperature untouched. Positive values are valid only together with GUESS CEH; "// &
"CP2K aborts for SAD or EEQ because native tblite uses this option for the CEH guess.", &
usage="ELECTRONIC_TEMPERATURE_GUESS [K] 4000", &
default_r_val=cp_unit_to_cp2k(value=0.0_dp, unit_str="K"), unit_str="K")
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="EFIELD", &
description="Homogeneous electric field passed only to the native tblite reference command "// &
"as tblite run --efield. The three components are given in V/Angstrom, matching the native "// &
"tblite CLI convention. This keyword does not affect the production CP2K/tblite "// &
"calculation because that path currently does not construct tblite's external electric "// &
"field container. If enabled together with energy, force, or virial checks, the comparison "// &
"therefore intentionally diagnoses the native field response rather than matching a CP2K "// &
"production field calculation.", &
usage="EFIELD 0.0 0.0 0.0", repeats=.FALSE., n_var=3, type_of_var=real_t, &
default_r_vals=[0.0_dp, 0.0_dp, 0.0_dp])
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="KEEP_FILES", &
description="Keep the temporary native tblite CLI input and output files.", &
description="Keep the temporary native tblite CLI input and output files after the "// &
"comparison. This is mainly a debugging aid for inspecting the generated GEN geometry, the "// &
"native tblite gradient/virial file, the JSON output, and the CLI log.", &
usage="KEEP_FILES T", default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="ERROR_LIMIT", &
description="Tolerance for reporting reference CLI deviations.", &
description="Tolerance for reporting reference CLI deviations. The value is applied to the "// &
"absolute CP2K-minus-native differences printed by the enabled energy, force, and virial "// &
"checks. Exceeding this limit produces a diagnostic warning, or an abort when STOP_ON_ERROR "// &
"is enabled.", &
usage="ERROR_LIMIT 1.0E-8", default_r_val=1.0E-8_dp)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="STOP_ON_ERROR", &
description="Abort if a checked reference CLI deviation exceeds ERROR_LIMIT.", &
description="Abort the CP2K run if any enabled reference CLI comparison exceeds "// &
"ERROR_LIMIT. When disabled, CP2K prints the deviation but continues, which is useful for "// &
"exploratory diagnostics and regression-test probes.", &
usage="STOP_ON_ERROR T", default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="CHECK_ENERGY", &
description="Compare CP2K/tblite energy against the native tblite CLI energy.", &
description="Compare the CP2K/tblite total xTB energy with the energy obtained from the "// &
"native tblite reference run. This checks the Hamiltonian setup, SCC solution, static "// &
"repulsion/dispersion terms, charge and spin state, electronic temperature, and optional "// &
"PARAM file consistency for the one-shot reference geometry.", &
usage="CHECK_ENERGY T", default_l_val=.TRUE., lone_keyword_l_val=.TRUE.)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="CHECK_FORCES", &
description="Compare CP2K/tblite nuclear gradients against native tblite CLI gradients.", &
description="Compare CP2K/tblite nuclear gradients with the gradients written by the "// &
"native tblite reference run. This is a sensitive check of derivative terms, including "// &
"repulsion, dispersion, electrostatic response, and coordination-number response. The "// &
"comparison uses the same geometry and model setup as the energy reference.", &
usage="CHECK_FORCES T", default_l_val=.TRUE., lone_keyword_l_val=.TRUE.)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="CHECK_VIRIAL", &
description="Compare CP2K/tblite virial against the native tblite CLI virial.", &
description="Compare CP2K/tblite virial with the virial written by the native tblite "// &
"reference run. This is a diagnostic for cell derivatives and stress-related terms. It is "// &
"disabled by default because virial conventions, finite periodicity, and the absence of "// &
"native CLI k-point sampling make this comparison more restrictive than the energy and "// &
"force checks.", &
usage="CHECK_VIRIAL T", default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="ACCURACY", &
description="Value passed to native tblite as --acc.", &
usage="ACCURACY 1.0E-8", default_r_val=1.0E-8_dp)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
NULLIFY (subsection)
CALL create_xtb_reference_cli_guess_section(subsection)
CALL section_add_subsection(section, subsection)
CALL section_release(subsection)
CALL keyword_create(keyword, __LOCATION__, name="ITERATIONS", &
description="Value passed to native tblite as --iterations.", &
usage="ITERATIONS 250", default_i_val=250)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
NULLIFY (subsection)
CALL create_xtb_reference_cli_param_section(subsection)
CALL section_add_subsection(section, subsection)
CALL section_release(subsection)
NULLIFY (subsection)
CALL create_xtb_reference_cli_fit_section(subsection)
CALL section_add_subsection(section, subsection)
CALL section_release(subsection)
NULLIFY (subsection)
CALL create_xtb_reference_cli_tagdiff_section(subsection)
CALL section_add_subsection(section, subsection)
CALL section_release(subsection)
NULLIFY (subsection)
CALL create_xtb_reference_cli_solvation_section(subsection)
CALL section_add_subsection(section, subsection)
CALL section_release(subsection)
END SUBROUTINE create_xtb_reference_cli_section
! **************************************************************************************************
!> \brief Creates the &REFERENCE_CLI%GUESS_CLI section for native tblite guess.
!> \param section section to create
! **************************************************************************************************
SUBROUTINE create_xtb_reference_cli_guess_section(section)
TYPE(section_type), POINTER :: section
TYPE(keyword_type), POINTER :: keyword
CPASSERT(.NOT. ASSOCIATED(section))
CALL section_create(section, __LOCATION__, name="GUESS_CLI", &
description="Run the native tblite guess subcommand as an auxiliary REFERENCE_CLI "// &
"diagnostic. The command executes tblite guess on the generated GEN geometry by default and "// &
"prints the initializing charges and dipole moments. CP2K forwards the surrounding charge "// &
"and multiplicity as native --charge and --spin. GLOBAL/PRINT_LEVEL controls native "// &
"--silent or --verbose exactly as for the main REFERENCE_CLI run command. This section is "// &
"diagnostic only; CP2K does not use the generated guess data to seed the production "// &
"calculation.", &
n_keywords=1, n_subsections=0, repeats=.FALSE.)
NULLIFY (keyword)
CALL keyword_create(keyword, __LOCATION__, name="_SECTION_PARAMETERS_", &
description="Activates the native tblite guess auxiliary command when the section is "// &
"present.", lone_keyword_l_val=.TRUE., default_l_val=.FALSE.)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="METHOD", &
description="Initial-population method passed to native tblite guess as --method. SAD uses "// &
"superposed atomic densities, EEQ uses electronegativity equilibration, and CEH uses the "// &
"charge-extended Huckel guess. The default matches native tblite guess.", &
usage="METHOD (SAD|EEQ|CEH)", &
enum_c_vals=s2a("SAD", "EEQ", "CEH"), &
enum_i_vals=[tblite_guess_sad, tblite_guess_eeq, tblite_guess_ceh], &
enum_desc=s2a("Use the superposition of atomic densities guess.", &
"Use the electronegativity equilibration guess.", &
"Use the charge-extended Huckel guess."), &
default_i_val=tblite_guess_ceh)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="ELECTRONIC_TEMPERATURE_GUESS", &
description="Electronic temperature for native tblite guess --etemp-guess. This option is "// &
"used by the CEH guess in native tblite. A value of zero leaves tblite's own default "// &
"untouched.", usage="ELECTRONIC_TEMPERATURE_GUESS [K] 4000", &
default_r_val=cp_unit_to_cp2k(value=0.0_dp, unit_str="K"), unit_str="K")
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="SOLVER", &
description="Electronic solver passed to native tblite guess as --solver. GVD is the "// &
"default generalized eigenvalue decomposition solver; GVR selects the alternative solver "// &
"exposed by tblite.", usage="SOLVER (GVD|GVR)", &
enum_c_vals=s2a("GVD", "GVR"), enum_i_vals=[tblite_solver_gvd, tblite_solver_gvr], &
enum_desc=s2a("Use the GVD electronic solver.", "Use the GVR electronic solver."), &
default_i_val=tblite_solver_gvd)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="EFIELD", &
description="Homogeneous electric field passed to native tblite guess as --efield. The "// &
"three components are given in V/Angstrom, matching native tblite.", &
usage="EFIELD 0.0 0.0 0.0", repeats=.FALSE., n_var=3, type_of_var=real_t, &
default_r_vals=[0.0_dp, 0.0_dp, 0.0_dp])
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="GRAD", &
description="Request native tblite guess --grad, evaluating the analytic gradient of the "// &
"guessed charges.", usage="GRAD T", default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="JSON", &
description="Filename passed to native tblite guess as --json. If the keyword is present "// &
"without a filename, CP2K uses tblite's CLI default name tblite.json. If omitted, CP2K does "// &
"not request JSON output for the auxiliary guess command.", &
usage="JSON tblite.json", n_var=1, type_of_var=char_t, default_c_val="", &
lone_keyword_c_val="tblite.json")
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="INPUT_FORMAT", &
description="Input format hint passed to native tblite guess as --input. The default is GEN, "// &
"matching the temporary DFTB+ GEN geometry written by CP2K for the enclosing reference "// &
"calculation.", &
usage="INPUT_FORMAT gen", n_var=1, type_of_var=char_t, default_c_val="gen")
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="INPUT_FILE", &
description="Positional input structure for native tblite guess. The file format must match "// &
"GUESS_CLI/INPUT_FORMAT. If omitted, CP2K uses the temporary GEN geometry written for the "// &
"enclosing REFERENCE_CLI calculation.", &
usage="INPUT_FILE structure.gen", n_var=1, type_of_var=char_t, default_c_val="")
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
END SUBROUTINE create_xtb_reference_cli_guess_section
! **************************************************************************************************
!> \brief Creates the &REFERENCE_CLI%PARAM_CLI section for native tblite param.
!> \param section section to create
! **************************************************************************************************
SUBROUTINE create_xtb_reference_cli_param_section(section)
TYPE(section_type), POINTER :: section
TYPE(keyword_type), POINTER :: keyword
CPASSERT(.NOT. ASSOCIATED(section))
CALL section_create(section, __LOCATION__, name="PARAM_CLI", &
description="Run the native tblite param subcommand as an auxiliary REFERENCE_CLI "// &
"diagnostic. The command inspects, imports, exports, or converts tblite parameter data. "// &
"If no INPUT_FILE is supplied, CP2K selects the surrounding XTB/TBLITE/METHOD as native "// &
"--method. If METHOD is specified here, it overrides only this auxiliary command.", &
n_keywords=1, n_subsections=0, repeats=.FALSE.)
NULLIFY (keyword)
CALL keyword_create(keyword, __LOCATION__, name="_SECTION_PARAMETERS_", &
description="Activates the native tblite param auxiliary command when the section is "// &
"present.", lone_keyword_l_val=.TRUE., default_l_val=.FALSE.)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="METHOD", &
description="Base parametrization passed to native tblite param as --method. If omitted, "// &
"CP2K uses the surrounding XTB/TBLITE/METHOD.", &
usage="METHOD (GFN1|GFN2|IPEA1)", &
enum_c_vals=s2a("GFN1", "GFN2", "IPEA1"), &
enum_i_vals=[gfn1xtb, gfn2xtb, ipea1xtb], &
enum_desc=s2a("Use the GFN1-xTB base parametrization.", &
"Use the GFN2-xTB base parametrization.", &
"Use the IPEA1 base parametrization."), &
default_i_val=gfn2xtb)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="OUTPUT", &
description="Output parameter file passed to native tblite param as --output. If omitted, "// &
"native tblite writes to its default stream or file for the selected operation.", &
usage="OUTPUT parameters.toml", n_var=1, type_of_var=char_t, default_c_val="")
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="INPUT_FILE", &
description="Optional positional input parameter file for native tblite param. If omitted, "// &
"the command operates on the selected built-in METHOD.", &
usage="INPUT_FILE parameters.toml", n_var=1, type_of_var=char_t, default_c_val="")
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
END SUBROUTINE create_xtb_reference_cli_param_section
! **************************************************************************************************
!> \brief Creates the &REFERENCE_CLI%FIT_CLI section for native tblite fit.
!> \param section section to create
! **************************************************************************************************
SUBROUTINE create_xtb_reference_cli_fit_section(section)
TYPE(section_type), POINTER :: section
TYPE(keyword_type), POINTER :: keyword
CPASSERT(.NOT. ASSOCIATED(section))
CALL section_create(section, __LOCATION__, name="FIT_CLI", &
description="Run the native tblite fit subcommand as an auxiliary REFERENCE_CLI diagnostic. "// &
"The command optimizes or dry-runs tblite parameters from a starting PARAM_FILE and a fit "// &
"settings INPUT_FILE. Because native fitting can be expensive and writes its own outputs, "// &
"the section is inactive unless explicitly present.", &
n_keywords=1, n_subsections=0, repeats=.FALSE.)
NULLIFY (keyword)
CALL keyword_create(keyword, __LOCATION__, name="_SECTION_PARAMETERS_", &
description="Activates the native tblite fit auxiliary command when the section is present.", &
lone_keyword_l_val=.TRUE., default_l_val=.FALSE.)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="PARAM_FILE", &
description="Starting parameter file passed as the first positional argument to native "// &
"tblite fit.", usage="PARAM_FILE start.toml", n_var=1, type_of_var=char_t, default_c_val="")
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="INPUT_FILE", &
description="Fit-settings input file passed as the second positional argument to native "// &
"tblite fit.", usage="INPUT_FILE fit.toml", n_var=1, type_of_var=char_t, default_c_val="")
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="DRY_RUN", &
description="Pass native tblite fit --dry-run. This expands and checks the fit setup "// &
"without starting the optimization.", usage="DRY_RUN T", default_l_val=.FALSE., &
lone_keyword_l_val=.TRUE.)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="COPY", &
description="Filename passed to native tblite fit as --copy. Native tblite writes the full "// &
"representation of the fit input to this file, with defaults filled in and masks expanded.", &
usage="COPY expanded-fit.toml", n_var=1, type_of_var=char_t, default_c_val="")
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
END SUBROUTINE create_xtb_reference_cli_fit_section
! **************************************************************************************************
!> \brief Creates the &REFERENCE_CLI%TAGDIFF_CLI section for native tblite tagdiff.
!> \param section section to create
! **************************************************************************************************
SUBROUTINE create_xtb_reference_cli_tagdiff_section(section)
TYPE(section_type), POINTER :: section
TYPE(keyword_type), POINTER :: keyword
CPASSERT(.NOT. ASSOCIATED(section))
CALL section_create(section, __LOCATION__, name="TAGDIFF_CLI", &
description="Run the native tblite tagdiff auxiliary command. It compares an ACTUAL tagged "// &
"data file against a REFERENCE tagged data file and reports differences using the keys from "// &
"the reference file.", n_keywords=1, n_subsections=0, repeats=.FALSE.)
NULLIFY (keyword)
CALL keyword_create(keyword, __LOCATION__, name="_SECTION_PARAMETERS_", &
description="Activates the native tblite tagdiff auxiliary command when the section is "// &
"present.", lone_keyword_l_val=.TRUE., default_l_val=.FALSE.)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="ACTUAL", &
description="Actual tagged data file passed as the first positional argument to native "// &
"tblite tagdiff.", usage="ACTUAL actual.tag", n_var=1, type_of_var=char_t, default_c_val="")
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="REFERENCE", &
description="Reference tagged data file passed as the second positional argument to native "// &
"tblite tagdiff. Native tblite uses only keys present in this reference file.", &
usage="REFERENCE reference.tag", n_var=1, type_of_var=char_t, default_c_val="")
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="FIT", &
description="Pass native tblite tagdiff --fit, producing output suitable for tblite fit.", &
usage="FIT T", default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
END SUBROUTINE create_xtb_reference_cli_tagdiff_section
! **************************************************************************************************
!> \brief Creates the &REFERENCE_CLI%IMPLICIT_SOLVATION section for native tblite.
!> \param section section to create
! **************************************************************************************************
SUBROUTINE create_xtb_reference_cli_solvation_section(section)
TYPE(section_type), POINTER :: section
TYPE(keyword_type), POINTER :: keyword
CPASSERT(.NOT. ASSOCIATED(section))
CALL section_create(section, __LOCATION__, name="IMPLICIT_SOLVATION", &
description="Native tblite implicit-solvation settings for the external REFERENCE_CLI "// &
"diagnostic command. This section does not affect the production CP2K/tblite calculation. "// &
"The section is active when present; no additional enable keyword is needed. "// &
"CP2K aborts for fully three-dimensional periodic cells and prints a warning for one- or "// &
"two-dimensional periodic cells because native tblite's implicit-solvent models are mainly "// &
"molecular continuum-solvation diagnostics. "// &
"MODEL selects the native tblite run solvation switch: ALPB maps to --alpb, GBSA to --gbsa, "// &
"GBE to --gbe, GB to --gb, and CPCM to --cpcm. SOLVENT is the argument passed to that switch. "// &
"For ALPB and GBSA it must be a named solvent with tblite parameters; for GBE, GB, and CPCM "// &
"it can be either a named solvent or a dielectric constant written as a token such as 78.36. "// &
"BORN_KERNEL maps to --born-kernel and applies only to ALPB, GBSA, GBE, and GB; AUTO leaves "// &
"the native tblite model-dependent default untouched. SOLUTION_STATE maps to --solv-state "// &
"and is only supported for the parametrized named solvent ALPB/GBSA models; GSOLV leaves "// &
"the native tblite default untouched.", &
n_keywords=4, repeats=.FALSE.)
NULLIFY (keyword)
CALL keyword_create(keyword, __LOCATION__, name="MODEL", &
description="Implicit-solvation model passed to native tblite run. ALPB selects the "// &
"parametrized analytical linearized Poisson-Boltzmann model with CDS and solution-state "// &
"shift support. GBSA selects the parametrized generalized Born surface-area model with CDS "// &
"and solution-state shift support. GBE selects finite-epsilon generalized Born/ALPB "// &
"electrostatics without the named-solvent CDS and shift terms. GB selects generalized Born "// &
"electrostatics without the named-solvent CDS and shift terms. CPCM selects tblite's "// &
"conductor-like polarizable continuum model.", &
usage="MODEL (ALPB|GBSA|GBE|GB|CPCM)", &
enum_c_vals=s2a("ALPB", "GBSA", "GBE", "GB", "CPCM"), &
enum_i_vals=[tblite_cli_solvation_alpb, tblite_cli_solvation_gbsa, &
tblite_cli_solvation_gbe, tblite_cli_solvation_gb, &
tblite_cli_solvation_cpcm], &
enum_desc=s2a("Use native tblite --alpb.", &
"Use native tblite --gbsa.", &
"Use native tblite --gbe.", &
"Use native tblite --gb.", &
"Use native tblite --cpcm."), &
default_i_val=tblite_cli_solvation_alpb)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="SOLVENT", &
description="Solvent argument passed to the selected native tblite solvation switch. "// &
"For MODEL ALPB and MODEL GBSA this must be a named solvent supported by tblite's "// &
"parametrized solvation data, for example water, acetone, methanol, thf, or toluene. "// &
"For MODEL GBE, MODEL GB, and MODEL CPCM this can also be a dielectric constant, for "// &
"example 78.36. Native tblite normalizes names by ignoring case, spaces, commas, and "// &
"hyphens before lookup.", &
usage="SOLVENT water", n_var=1, type_of_var=char_t, default_c_val="")
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="BORN_KERNEL", &
description="Born interaction kernel passed to native tblite as --born-kernel. AUTO leaves "// &
"the native default untouched: tblite uses p16 for ALPB/GBE and still for GB/GBSA. P16 "// &
"selects the Lange p16 kernel, while STILL selects the classical Still kernel. This keyword "// &
"is not valid with MODEL CPCM because CPCM does not use the Born-kernel machinery.", &
usage="BORN_KERNEL (AUTO|P16|STILL)", &
enum_c_vals=s2a("AUTO", "P16", "STILL"), &
enum_i_vals=[tblite_cli_born_kernel_auto, tblite_cli_born_kernel_p16, &
tblite_cli_born_kernel_still], &
enum_desc=s2a("Use tblite's model-dependent default kernel.", &
"Use the Lange p16 Born kernel.", &
"Use the classical Still Born kernel."), &
default_i_val=tblite_cli_born_kernel_auto)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="SOLUTION_STATE", &
description="Solution-state convention passed to native tblite as --solv-state. GSOLV is "// &
"the default solvation free-energy convention. BAR1MOL applies the 1 bar ideal-gas to "// &
"1 mol/L liquid-solution shift. REFERENCE requests tblite's reference-state convention. "// &
"Native tblite supports non-default solution-state shifts only for named parametrized "// &
"ALPB/GBSA solvents, not for GBE, GB, or CPCM.", &
usage="SOLUTION_STATE (GSOLV|BAR1MOL|REFERENCE)", &
enum_c_vals=s2a("GSOLV", "BAR1MOL", "REFERENCE"), &
enum_i_vals=[tblite_cli_solution_state_gsolv, tblite_cli_solution_state_bar1mol, &
tblite_cli_solution_state_reference], &
enum_desc=s2a("Use tblite's default solvation free-energy convention.", &
"Apply the 1 bar ideal-gas to 1 mol/L solution shift.", &
"Use tblite's reference-state convention."), &
default_i_val=tblite_cli_solution_state_gsolv)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
END SUBROUTINE create_xtb_reference_cli_solvation_section
END MODULE input_cp2k_tb

114
src/qs_charge_mixing.F
View file

@ -10,9 +10,15 @@ MODULE qs_charge_mixing
#if defined(__TBLITE)
USE mctc_env, ONLY: error_type
USE tblite_scf, ONLY: new_mixer
USE tblite_scc_mixer, ONLY: new_cp2k_tblite_mixer
#endif
USE input_constants, ONLY: tblite_scc_mixer_auto, &
USE input_constants, ONLY: tblite_mixer_damping_default, &
tblite_mixer_iterations_default, &
tblite_mixer_max_weight_default, &
tblite_mixer_min_weight_default, &
tblite_mixer_omega0_default, &
tblite_mixer_weight_factor_default, &
tblite_scc_mixer_auto, &
tblite_scc_mixer_cp2k, &
tblite_scc_mixer_none, &
tblite_scc_mixer_tblite
@ -46,28 +52,41 @@ CONTAINS
!> \param para_env ...
!> \param iter_count ...
!> \param scc_mixer ...
!> \param tblite_mixer_iterations ...
!> \param tblite_mixer_damping ...
!> \param tblite_mixer_memory ...
!> \param tblite_mixer_omega0 ...
!> \param tblite_mixer_min_weight ...
!> \param tblite_mixer_max_weight ...
!> \param tblite_mixer_weight_factor ...
!> \par History
!> \author JGH
! **************************************************************************************************
SUBROUTINE charge_mixing(mixing_method, mixing_store, charges, para_env, iter_count, &
scc_mixer, tblite_mixer_damping, tblite_mixer_memory)
scc_mixer, tblite_mixer_iterations, tblite_mixer_damping, &
tblite_mixer_memory, tblite_mixer_omega0, tblite_mixer_min_weight, &
tblite_mixer_max_weight, tblite_mixer_weight_factor)
INTEGER, INTENT(IN) :: mixing_method
TYPE(mixing_storage_type), POINTER :: mixing_store
REAL(KIND=dp), DIMENSION(:, :), INTENT(INOUT) :: charges
TYPE(mp_para_env_type), POINTER :: para_env
INTEGER, INTENT(IN) :: iter_count
INTEGER, INTENT(IN), OPTIONAL :: scc_mixer
INTEGER, INTENT(IN), OPTIONAL :: scc_mixer, tblite_mixer_iterations
REAL(KIND=dp), INTENT(IN), OPTIONAL :: tblite_mixer_damping
INTEGER, INTENT(IN), OPTIONAL :: tblite_mixer_memory
REAL(KIND=dp), INTENT(IN), OPTIONAL :: tblite_mixer_omega0, &
tblite_mixer_min_weight, &
tblite_mixer_max_weight, &
tblite_mixer_weight_factor
CHARACTER(len=*), PARAMETER :: routineN = 'charge_mixing'
INTEGER :: effective_scc_mixer, handle, ia, ii, &
imin, inow, mixer_memory, nbuffer, ns, &
nvec
REAL(dp) :: alpha, mixer_damping
imin, inow, mixer_iterations, &
mixer_memory, nbuffer, ns, nvec
REAL(dp) :: alpha, mixer_damping, mixer_max_weight, &
mixer_min_weight, mixer_omega0, &
mixer_weight_factor
CALL timeset(routineN, handle)
@ -81,12 +100,33 @@ CONTAINS
CASE (tblite_scc_mixer_tblite)
CPASSERT(ASSOCIATED(mixing_store))
#if defined(__TBLITE)
mixer_damping = 0.4_dp
mixer_damping = tblite_mixer_damping_default
IF (PRESENT(tblite_mixer_damping)) mixer_damping = tblite_mixer_damping
IF (mixer_damping <= 0.0_dp) CPABORT("tblite SCC mixer DAMPING must be positive")
mixer_omega0 = tblite_mixer_omega0_default
IF (PRESENT(tblite_mixer_omega0)) mixer_omega0 = tblite_mixer_omega0
IF (mixer_omega0 <= 0.0_dp) CPABORT("tblite SCC mixer OMEGA0 must be positive")
mixer_min_weight = tblite_mixer_min_weight_default
IF (PRESENT(tblite_mixer_min_weight)) mixer_min_weight = tblite_mixer_min_weight
IF (mixer_min_weight <= 0.0_dp) CPABORT("tblite SCC mixer MIN_WEIGHT must be positive")
mixer_max_weight = tblite_mixer_max_weight_default
IF (PRESENT(tblite_mixer_max_weight)) mixer_max_weight = tblite_mixer_max_weight
IF (mixer_max_weight <= 0.0_dp) CPABORT("tblite SCC mixer MAX_WEIGHT must be positive")
IF (mixer_max_weight < mixer_min_weight) &
CPABORT("tblite SCC mixer MAX_WEIGHT must not be smaller than MIN_WEIGHT")
mixer_weight_factor = tblite_mixer_weight_factor_default
IF (PRESENT(tblite_mixer_weight_factor)) mixer_weight_factor = tblite_mixer_weight_factor
IF (mixer_weight_factor <= 0.0_dp) CPABORT("tblite SCC mixer WEIGHT_FACTOR must be positive")
mixer_iterations = tblite_mixer_iterations_default
IF (PRESENT(tblite_mixer_iterations)) mixer_iterations = tblite_mixer_iterations
IF (mixer_iterations < 1) CPABORT("tblite SCC mixer ITERATIONS must be positive")
IF (iter_count > mixer_iterations) CPABORT("tblite SCC mixer exceeded ITERATIONS")
mixer_memory = MAX(1, mixing_store%nbuffer)
IF (PRESENT(tblite_mixer_memory)) mixer_memory = MAX(1, tblite_mixer_memory)
IF (PRESENT(tblite_mixer_memory)) mixer_memory = tblite_mixer_memory
IF (mixer_memory < 1) CPABORT("tblite SCC mixer MEMORY must be positive")
CALL tblite_charge_mixing(mixing_store, charges, para_env, iter_count, &
mixer_damping, mixer_memory)
mixer_damping, mixer_memory, mixer_omega0, mixer_min_weight, &
mixer_max_weight, mixer_weight_factor)
CALL timestop(handle)
RETURN
#else
@ -158,7 +198,7 @@ CONTAINS
END SUBROUTINE charge_mixing
! **************************************************************************************************
!> \brief Return the tblite SCC-mixer residual on the CP2K EPS_SCF scale.
!> \brief Return the CP2K-side tblite SCC-mixer residual on the CP2K EPS_SCF scale.
!> \param mixing_store ...
!> \param eps_scf ...
!> \return ...
@ -188,13 +228,19 @@ CONTAINS
!> \param iter_count ...
!> \param damping ...
!> \param memory ...
!> \param omega0 ...
!> \param min_weight ...
!> \param max_weight ...
!> \param weight_factor ...
! **************************************************************************************************
SUBROUTINE tblite_charge_mixing(mixing_store, charges, para_env, iter_count, damping, memory)
SUBROUTINE tblite_charge_mixing(mixing_store, charges, para_env, iter_count, damping, memory, omega0, &
min_weight, max_weight, weight_factor)
TYPE(mixing_storage_type), POINTER :: mixing_store
REAL(KIND=dp), DIMENSION(:, :), INTENT(INOUT) :: charges
TYPE(mp_para_env_type), POINTER :: para_env
INTEGER, INTENT(IN) :: iter_count, memory
REAL(KIND=dp), INTENT(IN) :: damping
REAL(KIND=dp), INTENT(IN) :: damping, max_weight, min_weight, omega0, &
weight_factor
#if defined(__TBLITE)
TYPE(error_type), ALLOCATABLE :: error
@ -219,7 +265,8 @@ CONTAINS
IF (reset_mixer) THEN
IF (ALLOCATED(mixing_store%tb_scc_mixer)) DEALLOCATE (mixing_store%tb_scc_mixer)
IF (on_source) THEN
CALL new_mixer(mixing_store%tb_scc_mixer, memory, ndim, damping)
CALL new_cp2k_tblite_mixer(mixing_store%tb_scc_mixer, memory, ndim, damping, omega0, &
min_weight, max_weight, weight_factor)
CALL mixing_store%tb_scc_mixer%set(qvec)
END IF
mixing_store%tb_scc_mixer_natom = natom
@ -252,6 +299,10 @@ CONTAINS
MARK_USED(iter_count)
MARK_USED(damping)
MARK_USED(memory)
MARK_USED(omega0)
MARK_USED(min_weight)
MARK_USED(max_weight)
MARK_USED(weight_factor)
CPABORT("SCC_MIXER TBLITE requires CP2K to be built with tblite")
#endif
@ -304,8 +355,7 @@ CONTAINS
TYPE(mp_para_env_type), POINTER :: para_env
INTEGER :: i, ia, ii, imin, j, nbuffer, nv
REAL(KIND=dp) :: alpha, maxw, minw, omega0, rskip, wdf, &
wfac
REAL(KIND=dp) :: alpha, broy_w0, rskip, wdf, wprod
REAL(KIND=dp), ALLOCATABLE, DIMENSION(:) :: cvec, gammab
REAL(KIND=dp), ALLOCATABLE, DIMENSION(:, :) :: amat, beta
REAL(KIND=dp), DIMENSION(:, :), POINTER :: dq_last, dq_now, q_last, q_now
@ -338,20 +388,8 @@ CONTAINS
END DO
END IF
omega0 = 0.01_dp
minw = 1.0_dp
maxw = 100000.0_dp
wfac = 0.01_dp
mixing_store%wbroy(nv) = SUM(dq_now(:, 1:ns)**2)
CALL para_env%sum(mixing_store%wbroy(nv))
mixing_store%wbroy(nv) = SQRT(mixing_store%wbroy(nv))
IF (mixing_store%wbroy(nv) > (wfac/maxw)) THEN
mixing_store%wbroy(nv) = wfac/mixing_store%wbroy(nv)
ELSE
mixing_store%wbroy(nv) = maxw
END IF
IF (mixing_store%wbroy(nv) < minw) mixing_store%wbroy(nv) = minw
broy_w0 = mixing_store%broy_w0
mixing_store%wbroy(nv) = 1.0_dp
! dfbroy
mixing_store%dfbroy(:, :, nv) = 0.0_dp
@ -363,25 +401,25 @@ CONTAINS
! abroy matrix
DO i = 1, nv
wfac = SUM(mixing_store%dfbroy(:, 1:ns, i)*mixing_store%dfbroy(:, 1:ns, nv))
CALL para_env%sum(wfac)
mixing_store%abroy(i, nv) = wfac
mixing_store%abroy(nv, i) = wfac
wprod = SUM(mixing_store%dfbroy(:, 1:ns, i)*mixing_store%dfbroy(:, 1:ns, nv))
CALL para_env%sum(wprod)
mixing_store%abroy(i, nv) = wprod
mixing_store%abroy(nv, i) = wprod
END DO
! broyden matrices
ALLOCATE (amat(nv, nv), beta(nv, nv), cvec(nv), gammab(nv))
DO i = 1, nv
wfac = SUM(mixing_store%dfbroy(:, 1:ns, i)*dq_now(:, 1:ns))
CALL para_env%sum(wfac)
cvec(i) = mixing_store%wbroy(i)*wfac
wprod = SUM(mixing_store%dfbroy(:, 1:ns, i)*dq_now(:, 1:ns))
CALL para_env%sum(wprod)
cvec(i) = mixing_store%wbroy(i)*wprod
END DO
DO i = 1, nv
DO j = 1, nv
beta(j, i) = mixing_store%wbroy(j)*mixing_store%wbroy(i)*mixing_store%abroy(j, i)
END DO
beta(i, i) = beta(i, i) + omega0*omega0
beta(i, i) = beta(i, i) + broy_w0
END DO
rskip = 1.e-12_dp

11
src/qs_dftb_matrices.F
View file

@ -585,8 +585,17 @@ CONTAINS
CALL charge_mixing(scf_env%mixing_method, scf_env%mixing_store, &
mix_charge, para_env, scf_env%iter_count, &
scc_mixer=dft_control%qs_control%dftb_control%tblite_scc_mixer, &
tblite_mixer_iterations= &
dft_control%qs_control%dftb_control%tblite_mixer_iterations, &
tblite_mixer_damping=dft_control%qs_control%dftb_control%tblite_mixer_damping, &
tblite_mixer_memory=qs_env%scf_control%max_scf)
tblite_mixer_memory=dft_control%qs_control%dftb_control%tblite_mixer_memory, &
tblite_mixer_omega0=dft_control%qs_control%dftb_control%tblite_mixer_omega0, &
tblite_mixer_min_weight= &
dft_control%qs_control%dftb_control%tblite_mixer_min_weight, &
tblite_mixer_max_weight= &
dft_control%qs_control%dftb_control%tblite_mixer_max_weight, &
tblite_mixer_weight_factor= &
dft_control%qs_control%dftb_control%tblite_mixer_weight_factor)
mcharge(:) = mix_charge(:, 1)
DEALLOCATE (mix_charge)
END IF

16
src/qs_environment.F
View file

@ -96,9 +96,9 @@ MODULE qs_environment
do_method_pm3, do_method_pm6, do_method_pm6fm, do_method_pnnl, do_method_rigpw, &
do_method_rm1, do_method_xtb, do_qmmm_gauss, do_qmmm_swave, driver_run, ehrenfest, &
general_roks, geo_opt_run, hden_atomic, kg_tnadd_embed_ri, linear_response_run, &
mol_dyn_run, rel_none, rel_trans_atom, smear_fermi_dirac, vdw_pairpot_dftd2, &
vdw_pairpot_dftd3, vdw_pairpot_dftd3bj, vdw_pairpot_dftd4, wfi_gext_proj_nr, &
wfi_gext_proj_qtr_nr, wfi_linear_ps_method_nr, wfi_linear_wf_method_nr, &
mol_dyn_run, rel_none, rel_trans_atom, smear_fermi_dirac, tblite_scc_mixer_tblite, &
vdw_pairpot_dftd2, vdw_pairpot_dftd3, vdw_pairpot_dftd3bj, vdw_pairpot_dftd4, &
wfi_gext_proj_nr, wfi_gext_proj_qtr_nr, wfi_linear_ps_method_nr, wfi_linear_wf_method_nr, &
wfi_use_prev_wf_method_nr, xc_vdw_fun_none, xc_vdw_fun_nonloc, xc_vdw_fun_pairpot, &
xtb_vdw_type_d3, xtb_vdw_type_d4, xtb_vdw_type_none
USE input_section_types, ONLY: section_get_ivals,&
@ -1225,7 +1225,7 @@ CONTAINS
CALL tb_init_geometry(qs_env, qs_env%tb_tblite)
! select tblite method
CALL tb_set_calculator(qs_env%tb_tblite, xtb_control%tblite_method, &
xtb_control%tblite_accuracy)
xtb_control%tblite_accuracy, xtb_control%tblite_param_file)
!set up wave function
CALL tb_init_wf(qs_env%tb_tblite, dft_control)
!get basis set
@ -1630,6 +1630,14 @@ CONTAINS
END IF
CALL scf_c_create(scf_control)
CALL scf_c_read_parameters(scf_control, dft_section)
SELECT CASE (dft_control%qs_control%method_id)
CASE (do_method_dftb)
IF (dft_control%qs_control%dftb_control%tblite_scc_mixer == tblite_scc_mixer_tblite) &
scf_control%max_scf = dft_control%qs_control%dftb_control%tblite_mixer_iterations
CASE (do_method_xtb)
IF (dft_control%qs_control%xtb_control%tblite_scc_mixer == tblite_scc_mixer_tblite) &
scf_control%max_scf = dft_control%qs_control%xtb_control%tblite_mixer_iterations
END SELECT
! Allocate the data structure for Quickstep energies
CALL allocate_qs_energy(energy)

2
src/qs_mixing_utils.F
View file

@ -40,7 +40,7 @@ MODULE qs_mixing_utils
CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'qs_mixing_utils'
INTEGER, PARAMETER, PRIVATE :: max_dftb_scc_vars = 1, &
max_xtb_scc_vars = 14
max_xtb_scc_vars = 28
PUBLIC :: mixing_allocate, mixing_init, charge_mixing_init, &
self_consistency_check

841
src/tblite_interface.F
View file

File diff suppressed because it is too large Load diff

283
src/tblite_scc_mixer.F Normal file
View file

@ -0,0 +1,283 @@
!--------------------------------------------------------------------------------------------------!
! CP2K: A general program to perform molecular dynamics simulations !
! Copyright 2000-2026 CP2K developers group <https://cp2k.org> !
! !
! SPDX-License-Identifier: GPL-2.0-or-later !
!--------------------------------------------------------------------------------------------------!
! **************************************************************************************************
!> \brief CP2K-side tblite-compatible SCC Broyden mixer.
! **************************************************************************************************
MODULE tblite_scc_mixer
#if defined(__TBLITE)
USE mctc_env, ONLY: error_type, &
fatal_error, &
wp
USE tblite_lapack, ONLY: getrf, &
getrs
USE tblite_scf_mixer_type, ONLY: mixer_type
#endif
IMPLICIT NONE
PRIVATE
#if defined(__TBLITE)
PUBLIC :: new_cp2k_tblite_mixer
TYPE, EXTENDS(mixer_type) :: cp2k_tblite_broyden_mixer_type
INTEGER :: idif = 0
INTEGER :: iget = 0
INTEGER :: iset = 0
INTEGER :: iter = 0
INTEGER :: memory = 0
INTEGER :: ndim = 0
REAL(wp) :: damp = 0.0_wp
REAL(wp) :: max_weight = 0.0_wp
REAL(wp) :: min_weight = 0.0_wp
REAL(wp) :: omega0 = 0.0_wp
REAL(wp) :: weight_factor = 0.0_wp
REAL(wp), ALLOCATABLE, DIMENSION(:, :) :: a, df, u
REAL(wp), ALLOCATABLE, DIMENSION(:) :: dq, dqlast, omega, q_in, qlast_in
CONTAINS
PROCEDURE :: diff_1d => cp2k_tblite_mixer_diff_1d
PROCEDURE :: get_1d => cp2k_tblite_mixer_get_1d
PROCEDURE :: get_error => cp2k_tblite_mixer_get_error
PROCEDURE :: next => cp2k_tblite_mixer_next
PROCEDURE :: set_1d => cp2k_tblite_mixer_set_1d
END TYPE cp2k_tblite_broyden_mixer_type
#endif
CONTAINS
#if defined(__TBLITE)
! **************************************************************************************************
!> \brief Create a CP2K-side tblite-compatible Broyden mixer.
!> \param mixer mixer instance
!> \param memory Broyden history length
!> \param ndim number of SCC variables
!> \param damping first-step damping
!> \param omega0 Broyden regularization weight
!> \param min_weight minimum dynamic Broyden weight
!> \param max_weight maximum dynamic Broyden weight
!> \param weight_factor residual-to-weight scaling factor
! **************************************************************************************************
SUBROUTINE new_cp2k_tblite_mixer(mixer, memory, ndim, damping, omega0, min_weight, max_weight, &
weight_factor)
CLASS(mixer_type), ALLOCATABLE, INTENT(OUT) :: mixer
INTEGER, INTENT(IN) :: memory, ndim
REAL(wp), INTENT(IN) :: damping, omega0, min_weight, max_weight, &
weight_factor
TYPE(cp2k_tblite_broyden_mixer_type), ALLOCATABLE :: broyden
ALLOCATE (broyden)
broyden%ndim = ndim
broyden%memory = memory
broyden%damp = damping
broyden%omega0 = omega0
broyden%min_weight = min_weight
broyden%max_weight = max_weight
broyden%weight_factor = weight_factor
ALLOCATE (broyden%a(memory, memory))
ALLOCATE (broyden%df(ndim, memory))
ALLOCATE (broyden%u(ndim, memory))
ALLOCATE (broyden%dq(ndim))
ALLOCATE (broyden%dqlast(ndim))
ALLOCATE (broyden%omega(memory))
ALLOCATE (broyden%q_in(ndim))
ALLOCATE (broyden%qlast_in(ndim))
CALL MOVE_ALLOC(broyden, mixer)
END SUBROUTINE new_cp2k_tblite_mixer
! **************************************************************************************************
!> \brief Set input SCC variables.
!> \param self mixer
!> \param qvec SCC-variable vector
! **************************************************************************************************
SUBROUTINE cp2k_tblite_mixer_set_1d(self, qvec)
CLASS(cp2k_tblite_broyden_mixer_type), INTENT(INOUT) :: self
REAL(wp), DIMENSION(:), INTENT(IN) :: qvec
self%q_in(self%iset + 1:self%iset + SIZE(qvec)) = qvec
self%iset = self%iset + SIZE(qvec)
END SUBROUTINE cp2k_tblite_mixer_set_1d
! **************************************************************************************************
!> \brief Set SCC residual.
!> \param self mixer
!> \param qvec output SCC-variable vector before mixing
! **************************************************************************************************
SUBROUTINE cp2k_tblite_mixer_diff_1d(self, qvec)
CLASS(cp2k_tblite_broyden_mixer_type), INTENT(INOUT) :: self
REAL(wp), DIMENSION(:), INTENT(IN) :: qvec
self%dq(self%idif + 1:self%idif + SIZE(qvec)) = &
qvec - self%q_in(self%idif + 1:self%idif + SIZE(qvec))
self%idif = self%idif + SIZE(qvec)
END SUBROUTINE cp2k_tblite_mixer_diff_1d
! **************************************************************************************************
!> \brief Apply the next Broyden update.
!> \param self mixer
!> \param error error handling
! **************************************************************************************************
SUBROUTINE cp2k_tblite_mixer_next(self, error)
CLASS(cp2k_tblite_broyden_mixer_type), INTENT(INOUT) :: self
TYPE(error_type), ALLOCATABLE, INTENT(OUT) :: error
INTEGER :: info
self%iset = 0
self%idif = 0
self%iget = 0
self%iter = self%iter + 1
CALL cp2k_tblite_broyden(self%ndim, self%q_in, self%qlast_in, self%dq, self%dqlast, &
self%iter, self%memory, self%damp, self%omega0, &
self%min_weight, self%max_weight, self%weight_factor, &
self%omega, self%df, self%u, self%a, info)
IF (info /= 0) CALL fatal_error(error, "Broyden mixing failed to obtain next iteration")
END SUBROUTINE cp2k_tblite_mixer_next
! **************************************************************************************************
!> \brief Get mixed SCC variables.
!> \param self mixer
!> \param qvec mixed SCC-variable vector
! **************************************************************************************************
SUBROUTINE cp2k_tblite_mixer_get_1d(self, qvec)
CLASS(cp2k_tblite_broyden_mixer_type), INTENT(INOUT) :: self
REAL(wp), DIMENSION(:), INTENT(OUT) :: qvec
qvec(:) = self%q_in(self%iget + 1:self%iget + SIZE(qvec))
self%iget = self%iget + SIZE(qvec)
END SUBROUTINE cp2k_tblite_mixer_get_1d
! **************************************************************************************************
!> \brief Get RMS SCC residual.
!> \param self mixer
!> \return residual
! **************************************************************************************************
PURE FUNCTION cp2k_tblite_mixer_get_error(self) RESULT(error)
CLASS(cp2k_tblite_broyden_mixer_type), INTENT(IN) :: self
REAL(wp) :: error
error = SQRT(SUM(self%dq**2)/SIZE(self%dq))
END FUNCTION cp2k_tblite_mixer_get_error
! **************************************************************************************************
!> \brief Modified Broyden update matching tblite's default algorithm, with explicit constants.
!> \param n ...
!> \param q ...
!> \param qlast ...
!> \param dq ...
!> \param dqlast ...
!> \param iter ...
!> \param memory ...
!> \param alpha ...
!> \param omega0 ...
!> \param minw ...
!> \param maxw ...
!> \param wfac ...
!> \param omega ...
!> \param df ...
!> \param u ...
!> \param a ...
!> \param info ...
! **************************************************************************************************
SUBROUTINE cp2k_tblite_broyden(n, q, qlast, dq, dqlast, iter, memory, alpha, omega0, minw, &
maxw, wfac, omega, df, u, a, info)
INTEGER, INTENT(IN) :: n
REAL(wp), DIMENSION(n), INTENT(INOUT) :: q, qlast
REAL(wp), DIMENSION(n), INTENT(IN) :: dq
REAL(wp), DIMENSION(n), INTENT(INOUT) :: dqlast
INTEGER, INTENT(IN) :: iter, memory
REAL(wp), INTENT(IN) :: alpha, omega0, minw, maxw, wfac
REAL(wp), DIMENSION(memory), INTENT(INOUT) :: omega
REAL(wp), DIMENSION(n, memory), INTENT(INOUT) :: df, u
REAL(wp), DIMENSION(memory, memory), INTENT(INOUT) :: a
INTEGER, INTENT(OUT) :: info
INTEGER :: i, it1, itn, j
REAL(wp) :: inv
REAL(wp), ALLOCATABLE, DIMENSION(:, :) :: beta, c
info = 0
itn = iter - 1
it1 = MOD(itn - 1, memory) + 1
IF (iter == 1) THEN
dqlast(:) = dq
qlast(:) = q
q(:) = q + alpha*dq
RETURN
END IF
ALLOCATE (beta(MIN(memory, itn), MIN(memory, itn)), c(MIN(memory, itn), 1))
omega(it1) = SQRT(DOT_PRODUCT(dq, dq))
IF (omega(it1) > (wfac/maxw)) THEN
omega(it1) = wfac/omega(it1)
ELSE
omega(it1) = maxw
END IF
IF (omega(it1) < minw) omega(it1) = minw
df(:, it1) = dq - dqlast
inv = MAX(SQRT(DOT_PRODUCT(df(:, it1), df(:, it1))), EPSILON(1.0_wp))
inv = 1.0_wp/inv
df(:, it1) = inv*df(:, it1)
DO j = MAX(1, itn - memory + 1), itn
i = MOD(j - 1, memory) + 1
a(i, it1) = DOT_PRODUCT(df(:, i), df(:, it1))
a(it1, i) = a(i, it1)
c(i, 1) = omega(i)*DOT_PRODUCT(df(:, i), dq)
END DO
DO j = MAX(1, itn - memory + 1), itn
i = MOD(j - 1, memory) + 1
beta(:it1, i) = omega(:it1)*omega(i)*a(:it1, i)
beta(i, i) = beta(i, i) + omega0*omega0
END DO
CALL cp2k_tblite_lineq(beta, c, info)
IF (info /= 0) RETURN
u(:, it1) = alpha*df(:, it1) + inv*(q - qlast)
dqlast(:) = dq
qlast(:) = q
q(:) = q + alpha*dq
DO j = MAX(1, itn - memory + 1), itn
i = MOD(j - 1, memory) + 1
q(:) = q - omega(i)*c(i, 1)*u(:, i)
END DO
END SUBROUTINE cp2k_tblite_broyden
! **************************************************************************************************
!> \brief Solve the small Broyden linear system.
!> \param a ...
!> \param c ...
!> \param info ...
! **************************************************************************************************
SUBROUTINE cp2k_tblite_lineq(a, c, info)
REAL(wp), DIMENSION(:, :), INTENT(INOUT) :: a, c
INTEGER, INTENT(OUT) :: info
INTEGER, ALLOCATABLE, DIMENSION(:) :: ipiv
ALLOCATE (ipiv(SIZE(a, 1)))
CALL getrf(a, ipiv, info)
IF (info == 0) CALL getrs(a, c, ipiv, info, trans="t")
END SUBROUTINE cp2k_tblite_lineq
#endif
END MODULE tblite_scc_mixer

17
src/tblite_types.F
View file

@ -20,10 +20,18 @@ MODULE tblite_types
USE tblite_scf_mixer, ONLY: mixer_type
USE tblite_wavefunction_type, ONLY: wavefunction_type
USE tblite_scf_potential, ONLY: potential_type
USE tblite_param, ONLY: param_record
#endif
USE cp_dbcsr_api, ONLY: dbcsr_p_type
USE cp_dbcsr_operations, ONLY: dbcsr_deallocate_matrix_set
USE input_constants, ONLY: tblite_mixer_damping_default, &
tblite_mixer_iterations_default, &
tblite_mixer_max_weight_default, &
tblite_mixer_min_weight_default, &
tblite_mixer_omega0_default, &
tblite_mixer_weight_factor_default, &
tblite_solver_gvd
USE kinds, ONLY: dp
#include "./base/base_uses.f90"
@ -62,6 +70,13 @@ MODULE tblite_types
TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: quadbra => Null(), &
quadket => Null()
TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: rho_ao_kp_ref => Null()
INTEGER :: mixer_memory = tblite_mixer_iterations_default
INTEGER :: mixer_solver = tblite_solver_gvd
REAL(KIND=dp) :: mixer_damping = tblite_mixer_damping_default
REAL(KIND=dp) :: mixer_max_weight = tblite_mixer_max_weight_default
REAL(KIND=dp) :: mixer_min_weight = tblite_mixer_min_weight_default
REAL(KIND=dp) :: mixer_omega0 = tblite_mixer_omega0_default
REAL(KIND=dp) :: mixer_weight_factor = tblite_mixer_weight_factor_default
#if defined(__TBLITE)
TYPE(structure_type) :: mol = structure_type()
@ -72,6 +87,7 @@ MODULE tblite_types
TYPE(wavefunction_type) :: wfn = wavefunction_type()
TYPE(potential_type) :: pot = potential_type()
CLASS(mixer_type), ALLOCATABLE :: mixer
TYPE(param_record), ALLOCATABLE :: param
#endif
END TYPE tblite_type
@ -129,6 +145,7 @@ CONTAINS
CALL dbcsr_deallocate_matrix_set(tb_tblite%rho_ao_kp_ref)
#if defined(__TBLITE)
IF (ALLOCATED(tb_tblite%mixer)) DEALLOCATE (tb_tblite%mixer)
IF (ALLOCATED(tb_tblite%param)) DEALLOCATE (tb_tblite%param)
#endif
DEALLOCATE (tb_tblite)

11
src/xtb_ks_matrix.F
View file

@ -357,8 +357,17 @@ CONTAINS
CALL charge_mixing(scf_env%mixing_method, scf_env%mixing_store, &
charges, para_env, scf_env%iter_count, &
scc_mixer=dft_control%qs_control%xtb_control%tblite_scc_mixer, &
tblite_mixer_iterations= &
dft_control%qs_control%xtb_control%tblite_mixer_iterations, &
tblite_mixer_damping=dft_control%qs_control%xtb_control%tblite_mixer_damping, &
tblite_mixer_memory=qs_env%scf_control%max_scf)
tblite_mixer_memory=dft_control%qs_control%xtb_control%tblite_mixer_memory, &
tblite_mixer_omega0=dft_control%qs_control%xtb_control%tblite_mixer_omega0, &
tblite_mixer_min_weight= &
dft_control%qs_control%xtb_control%tblite_mixer_min_weight, &
tblite_mixer_max_weight= &
dft_control%qs_control%xtb_control%tblite_mixer_max_weight, &
tblite_mixer_weight_factor= &
dft_control%qs_control%xtb_control%tblite_mixer_weight_factor)
END IF
DO iatom = 1, natom

7
tests/DFTB/regtest-scc/ch2o_tblite_mixer.inp
View file

@ -23,11 +23,16 @@
ORTHOGONAL_BASIS F
SCC_MIXER TBLITE
SELF_CONSISTENT T
TBLITE_MIXER_DAMPING 0.005
&PARAMETER
PARAM_FILE_NAME scc_parameter
PARAM_FILE_PATH DFTB/scc
&END PARAMETER
&TBLITE_MIXER
DAMPING 0.005
ITERATIONS 500
MEMORY 500
SOLVER GVD
&END TBLITE_MIXER
&END DFTB
&END QS
&SCF

4
tests/xTB/regtest-3-spglib/TEST_FILES.toml
View file

@ -1,6 +1,6 @@
# runs are executed in the same order as in this file
"si_kp_kpsym.inp" = [{matcher="E_total", tol=1.0E-11, ref=-14.74208554207339},
"si_kp_kpsym.inp" = [{matcher="E_total", tol=1.0E-11, ref=-14.74208554419625},
{matcher="N_special_kpoints", tol=0.0, ref=4}]
"si_kp_spglib_backend.inp" = [{matcher="E_total", tol=1.0E-11, ref=-14.74208554207337},
"si_kp_spglib_backend.inp" = [{matcher="E_total", tol=1.0E-11, ref=-14.74208554419625},
{matcher="N_special_kpoints", tol=0.0, ref=4}]
#EOF

4
tests/xTB/regtest-3/TEST_FILES.toml
View file

@ -6,8 +6,8 @@
"NdF3.inp" = [{matcher="E_total", tol=1.0E-12, ref=-16.30904020314352}]
"h2o_rtp.inp" = [{matcher="E_total", tol=1.0E-12, ref=-5.76539102399686}]
"h2o_emd.inp" = [{matcher="E_total", tol=1.0E-12, ref=-5.76569266115801}]
"si8_wan.inp" = [{matcher="E_total", tol=1.0E-12, ref=-14.36588818966667}]
"si_kp.inp" = [{matcher="E_total", tol=1.0E-12, ref=-14.73033123294306}]
"si8_wan.inp" = [{matcher="E_total", tol=1.0E-12, ref=-14.36588825040988}]
"si_kp.inp" = [{matcher="E_total", tol=1.0E-12, ref=-14.73033107961160}]
"tmol.inp" = [{matcher="E_total", tol=1.0E-12, ref=-41.90845660778482}]
"ch2o.inp" = [{matcher="E_total", tol=1.0E-12, ref=-7.84456570305608}]
"ch2o_print.inp" = [{matcher="E_total", tol=1.0E-12, ref=-7.84456570305608}]

2
tests/xTB/regtest-gfn1-d/TEST_FILES.toml
View file

@ -26,7 +26,7 @@
{matcher="DEBUG_periodic_stress_sum", tol=1.0E-7, ref=0.0000000},
{matcher="DEBUG_force_sum", tol=1.0E-6, ref=0.0000000},
{matcher="N_special_kpoints", tol=0.0, ref=2}]
"si_kp_kpsym_debug_stress.inp" = [{matcher="DEBUG_stress_sum", tol=1.0E-7, ref=0.0000000},
"si_kp_kpsym_debug_stress.inp" = [{matcher="DEBUG_stress_sum", tol=1.0E-6, ref=0.0000000},
{matcher="N_special_kpoints", tol=0.0, ref=32}]
#
#ch2o_t09.inp 0

2
tests/xTB/regtest-tblite-gfn1-grad/CH2O_gfn1_uks_force.inp
View file

@ -21,9 +21,9 @@
METHOD xTB
&XTB
GFN_TYPE TBLITE
SCC_MIXER TBLITE
&TBLITE
METHOD GFN1
SCC_MIXER TBLITE
&END TBLITE
&END XTB
&END QS

2
tests/xTB/regtest-tblite-gfn1-grad/O2_gfn1_uks_force.inp
View file

@ -20,9 +20,9 @@
METHOD xTB
&XTB
GFN_TYPE TBLITE
SCC_MIXER TBLITE
&TBLITE
METHOD GFN1
SCC_MIXER TBLITE
&END TBLITE
&END XTB
&END QS

2
tests/xTB/regtest-tblite-gfn2/CH2O_gfn2_force_cp2k_mixer.inp
View file

@ -16,9 +16,9 @@
METHOD xTB
&XTB
GFN_TYPE TBLITE
SCC_MIXER CP2K
&TBLITE
METHOD GFN2
SCC_MIXER CP2K
&END TBLITE
&END XTB
&END QS

14
tests/xTB/regtest-tblite-gfn2/CH2O_gfn2_reference_cli_lone.inp
View file

@ -17,10 +17,24 @@
&REFERENCE_CLI
CHECK_FORCES F
CHECK_VIRIAL F
EFIELD 0.0 0.0 0.0
GRAD tblite-reference-test.grad
JSON tblite-reference-test.json
POST_PROCESSING molmom
POST_PROCESSING_OUTPUT tblite-reference-test.npz
PROGRAM_NAME /bin/false
STOP_ON_ERROR F
&IMPLICIT_SOLVATION
BORN_KERNEL P16
MODEL ALPB
SOLUTION_STATE BAR1MOL
SOLVENT water
&END IMPLICIT_SOLVATION
&END REFERENCE_CLI
&END TBLITE
&TBLITE_MIXER
SOLVER GVD
&END TBLITE_MIXER
&END XTB
&END QS
&SCF

2
tests/xTB/regtest-tblite-gfn2/CH2O_gfn2_uks_force.inp
View file

@ -21,9 +21,9 @@
METHOD xTB
&XTB
GFN_TYPE TBLITE
SCC_MIXER TBLITE
&TBLITE
METHOD GFN2
SCC_MIXER TBLITE
&END TBLITE
&END XTB
&END QS

2
tests/xTB/regtest-tblite-gfn2/O2_gfn2_uks_force.inp
View file

@ -20,9 +20,9 @@
METHOD xTB
&XTB
GFN_TYPE TBLITE
SCC_MIXER TBLITE
&TBLITE
METHOD GFN2
SCC_MIXER TBLITE
&END TBLITE
&END XTB
&END QS

49
tests/xTB/regtest-tblite-gfn2/O2plus_gfn2_uks_cp2k_mixer.inp Normal file
View file

@ -0,0 +1,49 @@
&GLOBAL
PRINT_LEVEL LOW
PROJECT O2plus_gfn2_uks_cp2k_mixer
RUN_TYPE ENERGY_FORCE
&END GLOBAL
&FORCE_EVAL
&DFT
CHARGE 1
LSD
MULTIPLICITY 2
&QS
EPS_DEFAULT 1.00E-12
METHOD xTB
&XTB
GFN_TYPE TBLITE
SCC_MIXER CP2K
&TBLITE
METHOD GFN2
&END TBLITE
&END XTB
&END QS
&SCF
ADDED_MOS 1 2
EPS_SCF 1.e-8
MAX_SCF 80
SCF_GUESS MOPAC
&MIXING
ALPHA 0.4
METHOD BROYDEN_MIXING
NBUFFER 8
&END MIXING
&PRINT
&RESTART OFF
&END RESTART
&END PRINT
&END SCF
&END DFT
&SUBSYS
&CELL
ABC 20.0 20.0 20.0
PERIODIC NONE
&END CELL
&COORD
O 0.000000 0.000000 0.000000
O 1.208000 0.000000 0.000000
&END COORD
&END SUBSYS
&END FORCE_EVAL

1
tests/xTB/regtest-tblite-gfn2/TEST_FILES.toml
View file

@ -10,6 +10,7 @@
"CH2O_gfn2_force.inp" = [{matcher="M082", tol=5.0E-6, ref=0.0000000}]
"CH2O_gfn2_uks_force.inp" = [{matcher="M082", tol=5.0E-6, ref=0.0000000}]
"O2_gfn2_uks_force.inp" = [{matcher="M082", tol=5.0E-6, ref=0.0000000}]
"O2plus_gfn2_uks_cp2k_mixer.inp" = [{matcher="E_total", tol=1.0E-8, ref=-7.2659684002}]
"CH2O_gfn2_force_cp2k_mixer.inp" = [{matcher="M082", tol=5.0E-6, ref=0.0000000}]
"CH2O_gfn2_stress.inp" = [{matcher="M042", tol=1.0E-7, ref=0.0000000}]
"CH2O_gfn2_reference_cli_lone.inp" = [{matcher="E_total", tol=1.0E-8, ref=-7.1737299847},

2
tests/xTB/regtest-tblite-ipea1/O2_ipea1_uks_force.inp
View file

@ -20,9 +20,9 @@
METHOD xTB
&XTB
GFN_TYPE TBLITE
SCC_MIXER TBLITE
&TBLITE
METHOD IPEA1
SCC_MIXER TBLITE
&END TBLITE
&END XTB
&END QS

3
tools/doxify/fixcomments.pl
View file

@ -506,7 +506,8 @@ sub processSubroutineDefinition {
# Split the subroutine or function definition by space or comma
my @string = split(/([,\(\)\s+]+)/x, $functionLine);
while (my ($idx, $p) = each @string) {
for (my $idx = 0; $idx < scalar(@string); $idx++) {
my $p = $string[$idx];
defined $p or next; # continue with the next item if $p is undefined
$p =~ s/^\s+|\s+$//gx;