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Fix TB gradients, virials, and k-point symmetry

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# Fix TB gradients, virials, tblite reference checks, and k-point symmetry

## Summary

This PR continues the CP2K/tblite interface work originally started by Johann Pototschnig
(`jpoto`) and relies in part on Sebastian Ehlert's `tblite` library. It makes the CP2K tight
binding paths substantially more consistent for nuclear gradients, virials/stress tensors, and
k-point symmetry, especially for DFTB, CP2K-native GFN0/GFN1, and `&XTB &TBLITE` GFN1/GFN2/IPEA1.

Main changes:

- fix several CP2K/tblite force and virial terms for periodic systems,
- add a native `tblite` CLI reference path under `&XTB &TBLITE &REFERENCE_CLI`,
- enable and test k-point symmetry reduction for CP2K-native TB and CP2K/tblite TB paths,
- improve DFTB SCC/Ewald virials and update affected DFTB references,
- add/extend regtests for molecular and truly periodic systems, including force/stress DEBUG checks,
- update the CP2K toolchain patches for `tblite`/embedded DFTD4 and standalone DFTD4.

## User-visible input changes

- `&DFT &XTB` can now select the library implementation via
  `GFN_TYPE TBLITE`; in that case an `&XTB &TBLITE` section is required.
- `&XTB &TBLITE` supports `METHOD GFN1`, `METHOD GFN2`, and `METHOD IPEA1`.
- `&XTB &TBLITE` has an optional `REFERENCE_CLI` keyword and a lone
  `&REFERENCE_CLI` subsection. If present/enabled, CP2K writes a `.gen` geometry, runs native
  `tblite run --grad`, and compares energy, gradient, and virial.
- `SCC_MIXER TBLITE` is documented as a modified Broyden mixer; the associated controls are named
  `TBLITE_MIXER_DAMPING` and `TBLITE_MIXER_MAX_SCF`.
- `DO_EWALD` remains available as a deprecated/debug override; the manual now documents the required
  periodic `POISSON` setup for CP2K-native DFTB/xTB and the `TBLITE` exception.
- CP2K warns if `CELL%PERIODIC` and `POISSON%PERIODIC` differ, but still runs.

## What was fixed

### CP2K/tblite GFN1/GFN2/IPEA1

- Periodic image-cell matrix construction now fills all image cells instead of only image cell 1.
- H0, overlap/potential, GFN2 multipole, CN-chain-rule, and D4-related virial paths were checked
  term by term against finite differences.
- Periodic self-image virial signs/factors were corrected in the CP2K/tblite interface.
- The previously bad strongly distorted Si8/GFN2 Gamma stress case was traced to a hard D4 two-body
  cutoff discontinuity and fixed by adding a smooth switching region in the D4 path.
- `RUN_TYPE DEBUG` force/stress checks now behave consistently for molecular and periodic
  CP2K/tblite GFN1/GFN2 cases; isolated stress is allowed for tblite with a warning because it is a
  diagnostic virial, not a physical isolated-system stress.

### Native tblite CLI reference

The `REFERENCE_CLI` path initially showed good molecular agreement but poor periodic virials for
Ar-fcc:

- GFN1 periodic virial diff was about `1.15e-2`,
- GFN2 periodic virial diff was about `2.95e-2`.

The parser, units, row order, and sign convention were checked and were correct. The remaining error
was in native `tblite`: periodic H0 self-image pairs (`iat == jat`, non-zero translation) used the
normal pair sigma factor `0.5`. The correct symmetrized cell-derivative factor for these self-image
pairs is `0.25`.

Updated `REFERENCE_CLI` comparison after the native tblite H0 sigma fix:

| Case | SCF | Energy diff | Gradient diff sum/max | Virial diff sum/max |
| --- | ---: | ---: | ---: | ---: |
| CH2O/GFN1, molecular | 12 | `6.775398020409e-10` | `3.296429618975e-08` / `1.577689361792e-08` | `2.884140131919e-08` / `2.625531908551e-08` |
| CH2O/GFN2, molecular | 15 | `6.651852402229e-10` | `1.437665769393e-07` / `6.050656990025e-08` | `1.240845506761e-07` / `8.358997352631e-08` |
| Ar-fcc/GFN1, periodic | 7 | `3.595097552989e-09` | `1.125627343711e-09` / `3.688615600028e-10` | `5.441065574157e-09` / `1.653417298474e-09` |
| Ar-fcc/GFN2, periodic | 20 | `8.975906240494e-09` | `2.140900031075e-08` / `4.424293700931e-09` | `3.094086449720e-07` / `8.057020835922e-08` |

`REFERENCE_CLI` is intentionally skipped/guarded for CP2K multi-k-point runs: native `tblite` CLI is
a useful Gamma reference, but it is not a CP2K-equivalent k-point/symmetry implementation.

### DFTB and CP2K-native xTB/GFN0/GFN1

- DFTB SCC/Ewald background handling was fixed so the homogeneous background contributes to energy
  and atomic properties without entering the SCC overlap virial as a constant potential shift.
- The TB real-space Ewald self-image virial prefactor was fixed.
- CP2K-native DFTB/GFN0/GFN1 k-point symmetry support was extended and tested with the CP2K atomic
  backend and SPGLIB backend.
- Full atomic k-point symmetry is used for high-symmetry production geometries; for displaced DEBUG
  geometries the reduced symmetry is recomputed instead of reusing an invalid high-symmetry map.
- DFTB3 forces, Gamma stress, k-point forces, and k-point stress were tested and covered by new
  regtests.


## What was tried

The debugging was deliberately systematic rather than a single-code-path patch:

- molecular and truly periodic crystals were checked separately; large vacuum cells were not used as
  periodic substitutes,
- GFN1 and GFN2 were tested with tight `EPS_DEFAULT`/`EPS_SCF`, DX scans, and high `MAX_SCF`,
- CP2K/tblite results were compared to native `tblite` CLI for energy, gradient, and virial,
- H0, overlap/potential, Coulomb/multipole, CN-chain-rule, D4, D3/s-D3, DFTD4 and SCC/Ewald pieces
  were isolated where practical and checked against finite differences,
- CP2K-native DFTB, DFTB3, GFN0, GFN1, CP2K/tblite GFN1/GFN2/IPEA1, and native `tblite` CLI were
  tested separately,
- k-point full grids, CP2K atomic symmetry, SPGLIB symmetry, displaced atoms, skew cells, and
  MPI-rank reproducibility were checked,
- 1D/2D periodicity, charged systems, and open-shell/spin behavior were probed.

What helped:

- restoring periodic H0/CN self-image contributions,
- fixing self-image virial signs/factors,
- fixing the native tblite H0 self-image sigma factor,
- fixing the DFTB SCC/Ewald background gauge contribution,
- recomputing k-point symmetry for lowered-symmetry DEBUG geometries,
- smoothing the hard D4 two-body cutoff in the stress-sensitive GFN2/Si8 case,
- updating the external library toolchain patches and DFTB reference values.

What did not help or was not the root cause:

- simply tightening `EPS_SCF`, `EPS_DEFAULT`, `DX`, or `MAX_SCF`,
- changing only SCC damping/mixer parameters for the hard GFN2 stress cases,
- treating the native `tblite` CLI periodic virial as authoritative before fixing its own H0 sigma
  self-image term,
- using large vacuum boxes as stand-ins for true periodic crystals,
- assuming all heteronuclear crystals are good regtests: several are dominated by overlap
  conditioning/SCF-state sensitivity rather than a clean force/stress bug.

## What works now

- CP2K/tblite GFN1/GFN2 molecular force DEBUG checks are at `~1e-8`.
- CP2K/tblite GFN2 isolated diagnostic stress is `~4e-9`.
- CP2K/tblite GFN1/GFN2 Ar-fcc k-point force/stress DEBUG runs with `64 -> 4` k-point reduction.
- CP2K/tblite GFN2 `PERIODIC XZ` Ar-layer k-point stress DEBUG is reduced from the reproduced `5.83e-4` remainder to `2.66e-5`; forces are `2.29e-6`.
- CP2K/tblite GFN1/GFN2 skew/asym Si8 Gamma stress is now in the `~1e-6` range rather than
  `~1e-3`.
- CP2K/tblite IPEA1 runs with k-point reduction and force/stress DEBUG coverage.
- CP2K-native DFTB non-SCC/SCC and GFN0/GFN1 k-point symmetry paths pass the new tests.
- DFTB3 force, Gamma stress, k-point force, and k-point stress tests pass.
- DFTD4/DFTD3/D3(BJ) CP2K tests pass with the updated build; external DFTD4/tblite patches are ready
  for the toolchain.

Representative final regtest values:

| Path | Representative result |
| --- | ---: |
| CP2K/tblite GFN2 CH2O force DEBUG | `M042 = 1e-8` |
| CP2K/tblite GFN2 CH2O isolated stress DEBUG | `M042 = 4.067e-9` |
| CP2K/tblite GFN2 Si8 Gamma stress DEBUG | `M042 = 4.76966e-7` |
| CP2K/tblite GFN2 Ar-fcc k-point stress DEBUG | `M042 = 3.33e-7`, `N_special_kpoints = 4` |
| CP2K/tblite GFN2 Ar-layer XZ k-point stress DEBUG | `M042 = 2.66e-5`, `N_special_kpoints = 2` |
| CP2K/tblite GFN1 Ar-fcc k-point stress DEBUG | `M042 = 1.6417e-8`, `N_special_kpoints = 4` |
| CP2K/tblite IPEA1 Ar-fcc k-point stress DEBUG | `M042 = 2.4656e-8`, `N_special_kpoints = 4` |
| CP2K-native GFN0 Si k-point symmetry | `N_special_kpoints = 4`; displaced geometry `12` |
| DFTB non-SCC Si k-point stress | `M042 = 3.807e-9`, `N_special_kpoints = 4` |
| DFTB SCC C k-point stress | `M042 = 5.409e-9` |
| DFTB SCC ZnS k-point stress | `M042 = 2.18113e-7`, `N_special_kpoints = 4` |
| DFTB3 H2O k-point stress | `M042 = 6.89e-10`, `N_special_kpoints = 4` |

## Remaining limitations

- The reproduced `PERIODIC XZ` CP2K/tblite GFN2 Ar-layer k-point virial remainder is now much smaller (`2.66e-5` instead of `5.83e-4`), but not yet in the `1e-6` range; forces are good.
- `PERIODIC X` full stress DEBUG is limited by the general CP2K cell/Poisson/stress machinery, not by
  a TB-specific quick fix.
- CP2K/tblite open-shell/LSD still aborts intentionally:
  `LSD option not compatible with tblite library`.
- Native `tblite` CLI remains a serial external Gamma-reference path; it is not a k-point/symmetry
  reference implementation.
- Some heteronuclear CP2K/tblite crystals with k-points are sensitive to overlap conditioning and
  SCF state; Ar/Si remain the robust PR regtest choices.

## Verification

- formatting:
  - `tools/precommit/format_fortran.py` on changed Fortran files,
  - `tools/precommit/format_input_file.py` on changed/new CP2K inputs,
  - `tools/precommit/precommit.py -m` on non-Fortran/non-input files.
- patch checks:
  - `tblite-0.5.0-gradient-fixes.patch`: `patch -p1 --dry-run` against fresh `tblite-0.5.0`,
  - `dftd4-4.1.0-gradient-fixes.patch`: `patch -p1 --dry-run` against fresh `dftd4-4.1.0`.
- build:
  - `cmake --build build-tblite-mpi-check --target cp2k-bin -- -j 8`
- regtests with `mpiranks=2`, `ompthreads=1`:
  - `xTB/regtest-tblite-gfn2`, `xTB/regtest-tblite-gfn1-grad`,
    `xTB/regtest-tblite-ipea1`, `DFTB/regtest-scc-2`: `49 / 49` correct,
  - `DFTB/regtest-scc`, `DFTB/regtest-nonscc`: after updating affected references,
    `89 / 89` correct,
  - additionally checked in the same PR-ready run: `xTB/regtest-1`, `xTB/regtest-3`,
    `xTB/regtest-gfn0`, `QS/regtest-dft-vdw-corr-4`; those were green, with only the old DFTB
    references requiring the follow-up update above.
This commit is contained in:
Dynamics of Condensed Matter 2026-05-06 00:47:46 +02:00 • committed by GitHub
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commit cccd2f3934
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135 changed files with 8606 additions and 503 deletions
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1
src/CMakeLists.txt
View file

@ -1792,6 +1792,7 @@ target_compile_definitions(
$<$<BOOL:${CP2K_USE_SPGLIB}>:__SPGLIB>
$<$<BOOL:${CP2K_USE_LIBSMEAGOL}>:__SMEAGOL>
$<$<BOOL:${CP2K_USE_TBLITE}>:__TBLITE>
# Developer-only manual flag: __TBLITE_DEBUG_DIAGNOSTICS
$<$<BOOL:${CP2K_USE_TBLITE}>:__DFTD4>
$<$<BOOL:${CP2K_USE_DFTD4}>:__DFTD4>
$<$<BOOL:${CP2K_USE_DFTD4_V3}>:__DFTD4_V3>

6
src/cp2k_debug.F
View file

@ -170,6 +170,12 @@ CONTAINS
iw = cp_print_key_unit_nr(logger, root_section, "DEBUG%PROGRAM_RUN_INFO", &
extension=".log")
IF (debug_stress_tensor) THEN
IF (SUM(cell%perd) == 0) THEN
CALL cp_warn(__LOCATION__, &
"DEBUG_STRESS_TENSOR requested for PERIODIC NONE. "// &
"The isolated-system virial is useful for finite-difference diagnostics, "// &
"but it is not a physically meaningful bulk stress.")
END IF
! To debug stress tensor the stress tensor calculation must be
! first enabled..
CALL section_vals_val_get(force_env%force_env_section, "STRESS_TENSOR", &

3
src/cp2k_info.F
View file

@ -200,6 +200,9 @@ CONTAINS
flags = TRIM(flags)//" mctc-lib"
flags = TRIM(flags)//" tblite"
#endif
#if defined(__TBLITE_DEBUG_DIAGNOSTICS)
flags = TRIM(flags)//" tblite_debug_diagnostics"
#endif
#if defined(__SIRIUS)
flags = TRIM(flags)//" sirius"
#endif

22
src/cp_control_types.F
View file

@ -16,6 +16,7 @@ MODULE cp_control_types
USE input_constants, ONLY: do_full_density,&
rtp_bse_ham_G0W0,&
rtp_method_tddft,&
tblite_scc_mixer_auto,&
use_mom_ref_coac
USE kinds, ONLY: default_path_length,&
default_string_length,&
@ -149,10 +150,12 @@ MODULE cp_control_types
LOGICAL :: self_consistent = .FALSE.
LOGICAL :: orthogonal_basis = .FALSE.
LOGICAL :: dispersion = .FALSE.
INTEGER :: tblite_scc_mixer = tblite_scc_mixer_auto
INTEGER :: dispersion_type = 0
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) :: eps_disp = 0.0_dp
REAL(KIND=dp) :: epscn = 0.0_dp
REAL(KIND=dp) :: exp_pre = 0.0_dp
@ -172,6 +175,21 @@ MODULE cp_control_types
! **************************************************************************************************
! \brief Control parameters for xTB calculations
! **************************************************************************************************
TYPE xtb_reference_cli_type
LOGICAL :: enabled = .FALSE.
LOGICAL :: check_energy = .TRUE.
LOGICAL :: check_forces = .TRUE.
LOGICAL :: check_virial = .FALSE.
LOGICAL :: keep_files = .FALSE.
LOGICAL :: stop_on_error = .FALSE.
INTEGER :: iterations = 250
REAL(KIND=dp) :: accuracy = 1.0_dp
REAL(KIND=dp) :: error_limit = 1.0E-8_dp
CHARACTER(LEN=default_path_length) :: program_name = "tblite"
CHARACTER(LEN=default_path_length) :: work_directory = "."
CHARACTER(LEN=default_path_length) :: prefix = "tblite-reference"
END TYPE xtb_reference_cli_type
TYPE xtb_control_type
!
INTEGER :: gfn_type = 1
@ -182,6 +200,8 @@ MODULE cp_control_types
INTEGER :: sto_ng = 0
INTEGER :: h_sto_ng = 0
INTEGER :: tblite_method = 0
INTEGER :: tblite_scc_mixer = tblite_scc_mixer_auto
REAL(KIND=dp) :: tblite_mixer_damping = 0.4_dp
!
INTEGER :: vdw_type = -1
CHARACTER(LEN=default_path_length) :: parameter_file_path = ""
@ -232,6 +252,7 @@ MODULE cp_control_types
! EN shift in EEQ (molecular=1 or crystaline=2)
INTEGER :: enshift_type = 1
TYPE(eeq_solver_type) :: eeq_sparam ! parameters for EEQ solver
TYPE(xtb_reference_cli_type) :: reference_cli
END TYPE xtb_control_type
! **************************************************************************************************
@ -714,6 +735,7 @@ MODULE cp_control_types
ddapc_restraint_type, &
dftb_control_type, &
xtb_control_type, &
xtb_reference_cli_type, &
semi_empirical_control_type, &
s2_restraint_type, &
admm_control_type, &

109
src/cp_control_utils.F
View file

@ -19,7 +19,7 @@ MODULE cp_control_utils
admm_control_create, admm_control_type, ddapc_control_create, ddapc_restraint_type, &
dft_control_create, dft_control_type, efield_type, expot_control_create, &
maxwell_control_create, qs_control_type, rixs_control_type, tddfpt2_control_type, &
xtb_control_type
xtb_control_type, xtb_reference_cli_type
USE cp_files, ONLY: close_file,&
open_file
USE cp_log_handling, ONLY: cp_get_default_logger,&
@ -53,12 +53,13 @@ MODULE cp_control_utils
do_pwgrid_spherical, do_s2_constraint, do_s2_restraint, do_se_is_kdso, do_se_is_kdso_d, &
do_se_is_slater, do_se_lr_ewald, do_se_lr_ewald_gks, do_se_lr_ewald_r3, do_se_lr_none, &
gapw_1c_large, gapw_1c_medium, gapw_1c_orb, gapw_1c_small, gapw_1c_very_large, &
gaussian_env, kg_tnadd_embed, kg_tnadd_embed_ri, no_admm_type, 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, tddfpt_dipole_length, tddfpt_kernel_stda, use_mom_ref_user, xtb_vdw_type_d3, &
xtb_vdw_type_d4, xtb_vdw_type_none
gaussian_env, gfn1xtb, gfn_tblite, kg_tnadd_embed, kg_tnadd_embed_ri, no_admm_type, &
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
USE input_cp2k_check, ONLY: xc_functionals_expand
USE input_cp2k_dft, ONLY: create_dft_section
USE input_enumeration_types, ONLY: enum_i2c,&
@ -870,20 +871,22 @@ CONTAINS
INTEGER :: handle, itmp, j, jj, k, n_rep, n_var, &
ngauss, ngp, nrep
INTEGER, DIMENSION(:), POINTER :: tmplist
LOGICAL :: explicit, was_present
LOGICAL :: explicit, tblite_reference_cli, &
tblite_reference_cli_section, &
tblite_section_active, was_present
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_section, xtb_tblite, 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)
cdft_control_section, genpot_section, eeq_section, 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")
@ -899,6 +902,7 @@ CONTAINS
nonbonded_section => section_vals_get_subs_vals(xtb_section, "NONBONDED")
genpot_section => section_vals_get_subs_vals(nonbonded_section, "GENPOT")
xtb_tblite => section_vals_get_subs_vals(xtb_section, "TBLITE")
xtb_tblite_ref_cli => section_vals_get_subs_vals(xtb_tblite, "REFERENCE_CLI")
! Setup all defaults values and overwrite input parameters
! EPS_DEFAULT should set the target accuracy in the total energy (~per electron) or a closely related value
@ -1290,6 +1294,10 @@ CONTAINS
l_val=qs_control%dftb_control%dftb3_diagonal)
CALL section_vals_val_get(dftb_section, "HB_SR_GAMMA", &
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 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)
@ -1346,6 +1354,20 @@ CONTAINS
! xTB code
IF (qs_control%xtb) THEN
CALL section_vals_val_get(xtb_section, "GFN_TYPE", i_val=qs_control%xtb_control%gfn_type)
CALL section_vals_val_get(xtb_tblite, "_SECTION_PARAMETERS_", l_val=tblite_section_active)
qs_control%xtb_control%do_tblite = (qs_control%xtb_control%gfn_type == gfn_tblite)
IF (qs_control%xtb_control%do_tblite) THEN
IF (.NOT. tblite_section_active) &
CPABORT("XTB/GFN_TYPE TBLITE requires an XTB/TBLITE section")
! The CP2K-internal GFN1 defaults are still used to initialize shared xTB fields.
qs_control%xtb_control%gfn_type = gfn1xtb
ELSE IF (tblite_section_active) THEN
CPABORT("The XTB/TBLITE section requires XTB/GFN_TYPE TBLITE")
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 section_vals_val_get(xtb_section, "DO_EWALD", explicit=explicit)
IF (explicit) THEN
CALL section_vals_val_get(xtb_section, "DO_EWALD", &
@ -1652,30 +1674,64 @@ CONTAINS
! EEQ solver params
CALL read_eeq_param(eeq_section, qs_control%xtb_control%eeq_sparam)
END IF
! Optimize LRI basis set
CALL section_vals_get(lri_optbas_section, explicit=qs_control%lri_optbas)
! Use instead the tblite
CALL section_vals_val_get(xtb_tblite, "_SECTION_PARAMETERS_", &
l_val=qs_control%xtb_control%do_tblite)
CALL section_vals_val_get(xtb_tblite, "METHOD", &
i_val=qs_control%xtb_control%tblite_method)
! Use tblite if selected through XTB/GFN_TYPE TBLITE.
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, "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)
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)) &
CPABORT("XTB/TBLITE/REFERENCE_CLI keyword requires an XTB/TBLITE/REFERENCE_CLI section")
IF (tblite_reference_cli .OR. tblite_reference_cli_section) THEN
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)
!Ewald sum included in tblite
qs_control%xtb_control%do_ewald = .FALSE.
! 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.
END IF
CALL timestop(handle)
END SUBROUTINE read_qs_section
! **************************************************************************************************
!> \brief Read native tblite CLI reference options.
!> \param ref_cli_section input section
!> \param ref_cli reference CLI control data
! **************************************************************************************************
SUBROUTINE read_xtb_reference_cli_section(ref_cli_section, ref_cli)
TYPE(section_vals_type), POINTER :: ref_cli_section
TYPE(xtb_reference_cli_type), INTENT(INOUT) :: ref_cli
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, "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, "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
! **************************************************************************************************
!> \brief Read TDDFPT-related input parameters.
!> \param t_control TDDFPT control parameters
@ -2302,6 +2358,7 @@ CONTAINS
CHARACTER(len=*), PARAMETER :: routineN = 'write_xtb_control'
CHARACTER(LEN=16) :: scc_mixer_name
INTEGER :: handle, output_unit
TYPE(cp_logger_type), POINTER :: logger
@ -2359,6 +2416,22 @@ CONTAINS
"xTB| Electronegativity scaling", xtb_control%ken
WRITE (UNIT=output_unit, FMT="(T2,A,T61,2F10.3)") &
"xTB| Halogen potential scaling kxr kx2", xtb_control%kxr, xtb_control%kx2
SELECT CASE (xtb_control%tblite_scc_mixer)
CASE (tblite_scc_mixer_auto)
scc_mixer_name = "AUTO"
CASE (tblite_scc_mixer_tblite)
scc_mixer_name = "TBLITE"
CASE (tblite_scc_mixer_cp2k)
scc_mixer_name = "CP2K"
CASE (tblite_scc_mixer_none)
scc_mixer_name = "NONE"
CASE DEFAULT
CPABORT("Unknown tblite SCC mixer")
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,F10.3)") &
"xTB| tblite SCC mixer damping:", xtb_control%tblite_mixer_damping
WRITE (UNIT=output_unit, FMT="(/)")
END IF

10
src/cryssym.F
View file

@ -973,14 +973,16 @@ CONTAINS
valid = .FALSE.
DO iop = 1, csym%nrtot
kr = csym%ibrot(iop)
IF (kr < 1 .OR. kr > SIZE(csym%rt, 3)) CYCLE
IF (iop > SIZE(csym%rt, 3)) CYCLE
IF (csym%ibrot(iop) == 0) CYCLE
DO ibsign = 1, 2
wcart(1:3) = alat*(xref(1)*b1(1:3) + xref(2)*b2(1:3) + xref(3)*b3(1:3))
wcart(1:3) = kp_apply_operation(wcart(1:3), csym%rt(1:3, 1:3, kr))
wcart(1:3) = kp_apply_operation(wcart(1:3), csym%rt(1:3, 1:3, iop))
IF (ibsign == 2) THEN
wcart(1:3) = -wcart(1:3)
kr = -kr
kr = -csym%ibrot(iop)
ELSE
kr = csym%ibrot(iop)
END IF
rr(1) = DOT_PRODUCT(a1(1:3), wcart(1:3))/alat
rr(2) = DOT_PRODUCT(a2(1:3), wcart(1:3))/alat

4
src/eeq_method.F
View file

@ -335,7 +335,7 @@ CONTAINS
print_section => section_vals_get_subs_vals(qs_env%input, "PRINT%GRID_INFORMATION")
CALL get_qs_env(qs_env, cell_ref=cell_ref)
CALL read_ewald_section_tb(ewald_env, ewald_section, cell_ref%hmat, &
silent=.TRUE., pset="EEQ")
silent=.TRUE., pset="EEQ", cell_periodic=cell%perd)
ALLOCATE (ewald_pw)
CALL ewald_pw_create(ewald_pw, ewald_env, cell, cell_ref, print_section=print_section)
!
@ -511,7 +511,7 @@ CONTAINS
print_section => section_vals_get_subs_vals(qs_env%input, "PRINT%GRID_INFORMATION")
CALL get_qs_env(qs_env, cell_ref=cell_ref)
CALL read_ewald_section_tb(ewald_env, ewald_section, cell_ref%hmat, &
silent=.TRUE., pset="EEQ")
silent=.TRUE., pset="EEQ", cell_periodic=cell%perd)
ALLOCATE (ewald_pw)
CALL ewald_pw_create(ewald_pw, ewald_env, cell, cell_ref, print_section=print_section)
!

86
src/ewald_environment_types.F
View file

@ -12,6 +12,14 @@
!> \author CJM NOV-30-2003
! **************************************************************************************************
MODULE ewald_environment_types
USE cell_types, ONLY: use_perd_none,&
use_perd_x,&
use_perd_xy,&
use_perd_xyz,&
use_perd_xz,&
use_perd_y,&
use_perd_yz,&
use_perd_z
USE cp_log_handling, ONLY: cp_get_default_logger,&
cp_logger_type
USE cp_output_handling, ONLY: cp_print_key_finished_output,&
@ -383,21 +391,25 @@ CONTAINS
!> \param hmat ...
!> \param silent ...
!> \param pset ...
!> \param cell_periodic ...
!> \author JGH
! **************************************************************************************************
SUBROUTINE read_ewald_section_tb(ewald_env, ewald_section, hmat, silent, pset)
SUBROUTINE read_ewald_section_tb(ewald_env, ewald_section, hmat, silent, pset, cell_periodic)
TYPE(ewald_environment_type), INTENT(INOUT) :: ewald_env
TYPE(section_vals_type), POINTER :: ewald_section
REAL(KIND=dp), DIMENSION(3, 3), INTENT(IN) :: hmat
LOGICAL, INTENT(IN), OPTIONAL :: silent
CHARACTER(LEN=*), OPTIONAL :: pset
INTEGER, DIMENSION(3), INTENT(IN), OPTIONAL :: cell_periodic
CHARACTER(LEN=5) :: param
INTEGER :: i, iw, n(3)
INTEGER :: i, iw, n(3), poisson_key
INTEGER, DIMENSION(3) :: poisson_periodic
INTEGER, DIMENSION(:), POINTER :: gmax_read
LOGICAL :: do_print, explicit
REAL(KIND=dp) :: alat, cutoff, dummy, omega
TYPE(cp_logger_type), POINTER :: logger
TYPE(section_vals_type), POINTER :: poisson_section
logger => cp_get_default_logger()
do_print = .TRUE.
@ -405,6 +417,21 @@ CONTAINS
param = "none"
IF (PRESENT(pset)) param = pset
IF (PRESENT(cell_periodic)) THEN
poisson_section => ewald_env%poisson_section
IF (ASSOCIATED(poisson_section)) THEN
CALL section_vals_val_get(poisson_section, "PERIODIC", i_val=poisson_key)
CALL tb_decode_periodicity(poisson_key, poisson_periodic)
IF (ANY(cell_periodic /= poisson_periodic)) THEN
CALL cp_warn(__LOCATION__, &
"The selected periodicities in SUBSYS/CELL and DFT/POISSON do not match. "// &
"The TB Ewald electrostatics will use DFT/POISSON/PERIODIC="// &
TRIM(tb_periodicity_label(poisson_periodic))// &
" while SUBSYS/CELL/PERIODIC="//TRIM(tb_periodicity_label(cell_periodic))//".")
END IF
END IF
END IF
ewald_env%do_multipoles = .FALSE.
ewald_env%do_ipol = 0
ewald_env%eps_pol = 1.e-12_dp
@ -429,7 +456,7 @@ CONTAINS
ELSE
SELECT CASE (param)
CASE DEFAULT
ewald_env%alpha = 1.0_dp
CALL section_vals_val_get(ewald_section, "ALPHA", r_val=ewald_env%alpha)
CASE ("EEQ")
omega = ABS(det_3x3(hmat))
ewald_env%alpha = SQRT(twopi)/omega**(1./3.)
@ -511,6 +538,58 @@ CONTAINS
END SUBROUTINE read_ewald_section_tb
! **************************************************************************************************
!> \brief Decode CP2K PERIODIC enum into the 3-component periodicity mask.
!> \param periodic_key input enum value
!> \param periodic periodicity mask
! **************************************************************************************************
SUBROUTINE tb_decode_periodicity(periodic_key, periodic)
INTEGER, INTENT(IN) :: periodic_key
INTEGER, DIMENSION(3), INTENT(OUT) :: periodic
SELECT CASE (periodic_key)
CASE (use_perd_x)
periodic = [1, 0, 0]
CASE (use_perd_y)
periodic = [0, 1, 0]
CASE (use_perd_z)
periodic = [0, 0, 1]
CASE (use_perd_xy)
periodic = [1, 1, 0]
CASE (use_perd_xz)
periodic = [1, 0, 1]
CASE (use_perd_yz)
periodic = [0, 1, 1]
CASE (use_perd_xyz)
periodic = [1, 1, 1]
CASE (use_perd_none)
periodic = [0, 0, 0]
CASE DEFAULT
CPABORT("Invalid PERIODIC setting for TB Ewald")
END SELECT
END SUBROUTINE tb_decode_periodicity
! **************************************************************************************************
!> \brief Return a compact label for a 3-component periodicity mask.
!> \param periodic periodicity mask
!> \return label
! **************************************************************************************************
FUNCTION tb_periodicity_label(periodic) RESULT(label)
INTEGER, DIMENSION(3), INTENT(IN) :: periodic
CHARACTER(LEN=4) :: label
label = ""
IF (ALL(periodic == 0)) THEN
label = "NONE"
ELSE
IF (periodic(1) == 1) label = TRIM(label)//"X"
IF (periodic(2) == 1) label = TRIM(label)//"Y"
IF (periodic(3) == 1) label = TRIM(label)//"Z"
END IF
END FUNCTION tb_periodicity_label
! **************************************************************************************************
!> \brief triggers (by bisection) the optimal value for EWALD parameter x
!> EXP(-x^2)/x^2 = EWALD_ACCURACY
@ -551,4 +630,3 @@ CONTAINS
END FUNCTION find_ewald_optimal_value
END MODULE ewald_environment_types

10
src/ewald_methods_tb.F
View file

@ -326,11 +326,10 @@ CONTAINS
END DO
END IF
IF (use_virial) THEN
IF (iatom == jatom) THEN
pfr = -0.5_dp*dfr*mcharge(iatom)*mcharge(jatom)
ELSE
pfr = -dfr*mcharge(iatom)*mcharge(jatom)
END IF
! The potential update above adds both sides of the pair before the
! final 0.5 energy prefactor is applied. Self-image pairs therefore
! need the same virial prefactor as interatomic pairs.
pfr = -dfr*mcharge(iatom)*mcharge(jatom)
CALL virial_pair_force(virial%pv_virial, -pfr, rij, rij)
END IF
END IF
@ -513,4 +512,3 @@ CONTAINS
END SUBROUTINE tb_spme_zforce
END MODULE ewald_methods_tb

95
src/force_env_methods.F
View file

@ -30,6 +30,7 @@ MODULE force_env_methods
scaled_to_real
USE constraint_fxd, ONLY: fix_atom_control
USE constraint_vsite, ONLY: vsite_force_control
USE cp_blacs_env, ONLY: cp_blacs_env_type
USE cp_control_types, ONLY: dft_control_type
USE cp_fm_basic_linalg, ONLY: cp_fm_scale_and_add
USE cp_fm_types, ONLY: cp_fm_copy_general
@ -101,6 +102,13 @@ MODULE force_env_methods
USE kinds, ONLY: default_path_length,&
default_string_length,&
dp
USE kpoint_methods, ONLY: kpoint_env_initialize,&
kpoint_initialize,&
kpoint_initialize_mos
USE kpoint_types, ONLY: get_kpoint_info,&
kpoint_reset_initialization,&
kpoint_type,&
set_kpoint_info
USE machine, ONLY: m_memory
USE mathlib, ONLY: abnormal_value
USE message_passing, ONLY: mp_para_env_type
@ -132,6 +140,7 @@ MODULE force_env_methods
understand_spin_states
USE particle_list_types, ONLY: particle_list_p_type,&
particle_list_type
USE particle_types, ONLY: particle_type
USE physcon, ONLY: debye
USE pw_env_types, ONLY: pw_env_get,&
pw_env_type
@ -149,13 +158,17 @@ MODULE force_env_methods
USE qmmmx_force, ONLY: qmmmx_calc_energy_force
USE qmmmx_types, ONLY: qmmmx_env_type
USE qs_apt_fdiff_methods, ONLY: apt_fdiff
USE qs_basis_rotation_methods, ONLY: qs_basis_rotation
USE qs_energy_types, ONLY: qs_energy_type
USE qs_environment_types, ONLY: get_qs_env,&
qs_environment_type,&
set_qs_env
USE qs_force, ONLY: qs_calc_energy_force
USE qs_mo_types, ONLY: mo_set_type
USE qs_rho_types, ONLY: qs_rho_get,&
qs_rho_type
USE qs_wf_history_types, ONLY: qs_wf_history_type,&
wfi_clear
USE restraint, ONLY: restraint_control
USE scine_utils, ONLY: write_scine
USE string_utilities, ONLY: compress
@ -264,6 +277,7 @@ CONTAINS
CASE (use_fist_force)
CALL fist_calc_energy_force(force_env%fist_env)
CASE (use_qs_force)
CALL force_env_refresh_debug_kpoints(force_env, fd_energy=.NOT. calculate_forces)
CALL qs_calc_energy_force(force_env%qs_env, calculate_forces, energy_consistency, linres_run)
CASE (use_pwdft_force)
IF (virial%pv_availability .AND. calculate_stress_tensor) THEN
@ -515,6 +529,87 @@ CONTAINS
END SUBROUTINE force_env_calc_energy_force
! **************************************************************************************************
!> \brief Rebuild k-point data for DEBUG finite-difference geometries.
!> Atomic k-point symmetry may change when a single atom or cell element is displaced.
!> \param force_env ...
!> \param fd_energy ...
! **************************************************************************************************
SUBROUTINE force_env_refresh_debug_kpoints(force_env, fd_energy)
TYPE(force_env_type), POINTER :: force_env
LOGICAL, INTENT(IN) :: fd_energy
CHARACTER(LEN=default_string_length) :: kp_scheme
LOGICAL :: debug_inversion_only, do_kpoints, full_grid, input_full_grid, &
input_inversion_symmetry_only, inversion_symmetry_only, kpoint_symmetry, use_full_grid, &
use_inversion_symmetry_only
TYPE(cell_type), POINTER :: cell
TYPE(cp_blacs_env_type), POINTER :: blacs_env
TYPE(dft_control_type), POINTER :: dft_control
TYPE(global_environment_type), POINTER :: globenv
TYPE(kpoint_type), POINTER :: kpoints
TYPE(mo_set_type), DIMENSION(:), POINTER :: mos
TYPE(mp_para_env_type), POINTER :: para_env
TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
TYPE(qs_wf_history_type), POINTER :: wf_history
TYPE(section_vals_type), POINTER :: input, kpoint_section
IF (.NOT. ASSOCIATED(force_env)) RETURN
IF (force_env%in_use /= use_qs_force) RETURN
NULLIFY (globenv)
CALL force_env_get(force_env, globenv=globenv)
IF (.NOT. ASSOCIATED(globenv)) RETURN
IF (globenv%run_type_id /= debug_run) RETURN
NULLIFY (blacs_env, cell, dft_control, input, kpoint_section, kpoints, mos, para_env, &
particle_set, wf_history)
CALL get_qs_env(qs_env=force_env%qs_env, &
blacs_env=blacs_env, &
cell=cell, &
dft_control=dft_control, &
do_kpoints=do_kpoints, &
input=input, &
kpoints=kpoints, &
mos=mos, &
para_env=para_env, &
particle_set=particle_set, &
wf_history=wf_history)
IF (.NOT. do_kpoints) RETURN
CALL get_kpoint_info(kpoints, kp_scheme=kp_scheme, symmetry=kpoint_symmetry, full_grid=full_grid, &
inversion_symmetry_only=inversion_symmetry_only)
IF (.NOT. kpoint_symmetry) RETURN
IF (TRIM(kp_scheme) /= "MONKHORST-PACK" .AND. TRIM(kp_scheme) /= "MACDONALD") RETURN
input_full_grid = full_grid
input_inversion_symmetry_only = inversion_symmetry_only
IF (ASSOCIATED(input)) THEN
kpoint_section => section_vals_get_subs_vals(input, "DFT%KPOINTS")
CALL section_vals_val_get(kpoint_section, "FULL_GRID", l_val=input_full_grid)
CALL section_vals_val_get(kpoint_section, "INVERSION_SYMMETRY_ONLY", &
l_val=input_inversion_symmetry_only)
END IF
! DEBUG finite differences must not reuse atomic symmetry from another geometry.
! Keep only k-space inversion/time-reversal for numerical points and TB DEBUG.
debug_inversion_only = fd_energy .OR. dft_control%qs_control%dftb .OR. &
dft_control%qs_control%xtb
use_full_grid = input_full_grid
use_inversion_symmetry_only = (input_inversion_symmetry_only .OR. debug_inversion_only) .AND. &
(.NOT. use_full_grid)
CALL set_kpoint_info(kpoints, full_grid=use_full_grid, &
inversion_symmetry_only=use_inversion_symmetry_only)
CALL kpoint_reset_initialization(kpoints)
CALL kpoint_initialize(kpoints, particle_set, cell)
CALL kpoint_env_initialize(kpoints, para_env, blacs_env, with_aux_fit=dft_control%do_admm)
CALL kpoint_initialize_mos(kpoints, mos)
CALL wfi_clear(wf_history)
CALL qs_basis_rotation(force_env%qs_env, kpoints)
END SUBROUTINE force_env_refresh_debug_kpoints
! **************************************************************************************************
!> \brief Evaluates the stress tensor and pressure numerically
!> \param force_env ...

9
src/input_constants.F
View file

@ -1351,7 +1351,14 @@ MODULE input_constants
! tblite method selection
INTEGER, PARAMETER, PUBLIC :: gfn1xtb = 1, &
gfn2xtb = 2, &
ipea1xtb = 3
ipea1xtb = 3, &
gfn_tblite = 4
! tblite SCC mixer selection
INTEGER, PARAMETER, PUBLIC :: tblite_scc_mixer_auto = 0, &
tblite_scc_mixer_tblite = 1, &
tblite_scc_mixer_cp2k = 2, &
tblite_scc_mixer_none = 3
! SMEAGOL interface
INTEGER, PARAMETER, PUBLIC :: smeagol_bulklead_leftright = 1, &

1
src/input_cp2k_poisson.F
View file

@ -337,7 +337,6 @@ CONTAINS
CALL keyword_create(keyword, __LOCATION__, name="alpha", &
description="alpha parameter associated with Ewald (EWALD|PME|SPME). "// &
"Recommended for small systems is alpha = 3.5 / r_cut. "// &
"For Tight-binding application a recommended value is alpha = 1.0. "// &
"Tuning alpha, r_cut and gmax is needed to obtain O(N**1.5) scaling for ewald.", &
usage="alpha .30", &
default_r_val=cp_unit_to_cp2k(value=0.35_dp, unit_str="angstrom^-1"), &

209
src/input_cp2k_tb.F
View file

@ -16,14 +16,10 @@ MODULE input_cp2k_tb
Asgeirsson2017, Bannwarth2019, Caldeweyher2017, Caldeweyher2020, Elstner1998, Grimme2017, &
Hu2007, Porezag1995, Seifert1996, Zhechkov2005
USE eeq_input, ONLY: create_eeq_control_section
USE input_constants, ONLY: dispersion_d2,&
dispersion_d3,&
dispersion_d3bj,&
dispersion_uff,&
gfn1xtb,&
gfn2xtb,&
ipea1xtb,&
slater
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
USE input_cp2k_mm, ONLY: create_GENPOT_section
USE input_keyword_types, ONLY: keyword_create,&
keyword_release,&
@ -83,8 +79,12 @@ CONTAINS
CALL keyword_release(keyword)
CALL keyword_create(keyword, __LOCATION__, name="do_ewald", &
description="Use Ewald type method instead of direct sum for Coulomb interaction", &
usage="DO_EWALD", default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
description="Deprecated debug override for the DFTB Ewald treatment. "// &
"By default the setting is inferred from SUBSYS/CELL/PERIODIC. "// &
"If set to TRUE, the DFT/POISSON section must use a periodic Poisson solver.", &
usage="DO_EWALD", default_l_val=.FALSE., lone_keyword_l_val=.TRUE., &
deprecation_notice="Use SUBSYS/CELL/PERIODIC to select periodicity. "// &
"DO_EWALD is retained only as a debug override for the DFTB Ewald path.")
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
@ -116,6 +116,9 @@ CONTAINS
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
CALL add_tb_scc_mixer_keywords(section, "CP2K-internal DFTB", &
"AUTO keeps the existing CP2K density/SCF mixing path for DFTB.")
END SUBROUTINE create_dftb_control_section
! **************************************************************************************************
@ -153,14 +156,31 @@ CONTAINS
NULLIFY (keyword)
CALL keyword_create(keyword, __LOCATION__, name="GFN_TYPE", &
description="Which GFN xTB method should be used.", &
usage="GFN_TYPE 1", default_i_val=1)
description="Selects the xTB backend. GFN_TYPE 1 uses the CP2K-internal GFN1-xTB "// &
"implementation. GFN_TYPE TBLITE uses the tblite backend and requires an XTB/TBLITE "// &
"section, where the actual tblite method is selected.", &
usage="GFN_TYPE (0|1|TBLITE)", &
enum_c_vals=s2a("0", "1", "TBLITE"), &
enum_i_vals=[0, gfn1xtb, gfn_tblite], &
enum_desc=s2a("Use the CP2K-internal GFN0-xTB implementation.", &
"Use the CP2K-internal GFN1-xTB implementation.", &
"Use the CP2K/tblite backend; requires XTB/TBLITE."), &
default_i_val=gfn1xtb)
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 keyword_create(keyword, __LOCATION__, name="DO_EWALD", &
description="Use Ewald type method instead of direct sum for Coulomb interaction", &
usage="DO_EWALD", default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
description="Deprecated debug override for the xTB Ewald treatment. "// &
"By default the setting is inferred from SUBSYS/CELL/PERIODIC. "// &
"If set to TRUE for CP2K-internal xTB, the DFT/POISSON section must use a periodic "// &
"Poisson solver. For CP2K/tblite, the periodic long-range treatment is performed "// &
"inside tblite.", &
usage="DO_EWALD", default_l_val=.FALSE., lone_keyword_l_val=.TRUE., &
deprecation_notice="Use SUBSYS/CELL/PERIODIC to select periodicity. "// &
"DO_EWALD is retained only as a debug override for the CP2K-internal xTB Ewald path.")
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
@ -552,16 +572,21 @@ 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="TBLITE", &
description="Section used to specify options for an xTB computation using tblite.", &
n_keywords=1, n_subsections=0, repeats=.FALSE., citations=[Caldeweyher2017, Caldeweyher2020, &
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])
NULLIFY (keyword)
CALL keyword_create(keyword, __LOCATION__, name="_SECTION_PARAMETERS_", &
description="activates the execution via tblite", &
description="Marks the tblite options section as present. The tblite backend is selected "// &
"with XTB/GFN_TYPE TBLITE.", &
lone_keyword_l_val=.TRUE., default_l_val=.FALSE.)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
@ -579,6 +604,156 @@ CONTAINS
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.")
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.", &
usage="REFERENCE_CLI", default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
NULLIFY (subsection)
CALL create_xtb_reference_cli_section(subsection)
CALL section_add_subsection(section, subsection)
CALL section_release(subsection)
END SUBROUTINE create_xtb_tblite_section
! **************************************************************************************************
!> \brief Adds common SCC-mixer keywords for TB methods.
!> \param section section receiving the keywords
!> \param TARGET method/path description for the manual text
!> \param auto_desc AUTO behavior for this section
! **************************************************************************************************
SUBROUTINE add_tb_scc_mixer_keywords(section, TARGET, auto_desc)
TYPE(section_type), POINTER :: section
CHARACTER(LEN=*), INTENT(IN) :: target, auto_desc
TYPE(keyword_type), POINTER :: keyword
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.", &
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, &
tblite_scc_mixer_cp2k, tblite_scc_mixer_none], &
enum_desc=s2a("Default method-dependent choice.", &
"Use the tblite modified Broyden SCC mixer.", &
"Use CP2K charge mixing for SCC variables.", &
"Do not mix SCC variables; for debugging."), &
default_i_val=tblite_scc_mixer_auto)
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
! **************************************************************************************************
!> \brief Creates the &REFERENCE_CLI section used to compare against native tblite.
!> \param section the section to create
! **************************************************************************************************
SUBROUTINE create_xtb_reference_cli_section(section)
TYPE(section_type), POINTER :: section
TYPE(keyword_type), POINTER :: keyword
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.", &
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.", &
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.", &
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="WORK_DIRECTORY", &
description="Directory used for temporary native tblite CLI input and output files.", &
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.", &
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="KEEP_FILES", &
description="Keep the temporary native tblite CLI input and output files.", &
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.", &
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.", &
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.", &
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.", &
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.", &
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 1.0", default_r_val=1.0_dp)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
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)
END SUBROUTINE create_xtb_reference_cli_section
END MODULE input_cp2k_tb

112
src/kpoint_types.F
View file

@ -56,7 +56,7 @@ MODULE kpoint_types
CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'kpoint_types'
PUBLIC :: kpoint_type
PUBLIC :: kpoint_create, kpoint_release, get_kpoint_info, set_kpoint_info
PUBLIC :: kpoint_create, kpoint_release, kpoint_reset_initialization, get_kpoint_info, set_kpoint_info
PUBLIC :: read_kpoint_section, write_kpoint_info
PUBLIC :: kpoint_env_type, kpoint_env_p_type
PUBLIC :: kpoint_env_create, get_kpoint_env
@ -346,6 +346,116 @@ CONTAINS
END SUBROUTINE kpoint_release
! **************************************************************************************************
!> \brief Reset all data derived from a concrete k-point initialization.
!> Input options such as the scheme, grid, shifts and symmetry settings are kept.
!> \param kpoint The kpoint environment
! **************************************************************************************************
SUBROUTINE kpoint_reset_initialization(kpoint)
TYPE(kpoint_type), INTENT(INOUT) :: kpoint
INTEGER :: i, ik, j
IF (ASSOCIATED(kpoint%xkp)) THEN
DEALLOCATE (kpoint%xkp)
NULLIFY (kpoint%xkp)
END IF
IF (ASSOCIATED(kpoint%wkp)) THEN
DEALLOCATE (kpoint%wkp)
NULLIFY (kpoint%wkp)
END IF
IF (ASSOCIATED(kpoint%kp_dist)) THEN
DEALLOCATE (kpoint%kp_dist)
NULLIFY (kpoint%kp_dist)
END IF
CALL mpools_release(kpoint%mpools)
CALL mpools_release(kpoint%mpools_aux_fit)
CALL cp_blacs_env_release(kpoint%blacs_env)
CALL cp_blacs_env_release(kpoint%blacs_env_all)
CALL mp_para_env_release(kpoint%para_env)
CALL mp_para_env_release(kpoint%para_env_kp)
CALL mp_para_env_release(kpoint%para_env_inter_kp)
IF (ASSOCIATED(kpoint%cell_to_index)) THEN
DEALLOCATE (kpoint%cell_to_index)
NULLIFY (kpoint%cell_to_index)
END IF
IF (ASSOCIATED(kpoint%index_to_cell)) THEN
DEALLOCATE (kpoint%index_to_cell)
NULLIFY (kpoint%index_to_cell)
END IF
IF (ASSOCIATED(kpoint%kp_env)) THEN
DO ik = 1, SIZE(kpoint%kp_env)
CALL kpoint_env_release(kpoint%kp_env(ik)%kpoint_env)
END DO
DEALLOCATE (kpoint%kp_env)
NULLIFY (kpoint%kp_env)
END IF
IF (ASSOCIATED(kpoint%kp_aux_env)) THEN
DO ik = 1, SIZE(kpoint%kp_aux_env)
CALL kpoint_env_release(kpoint%kp_aux_env(ik)%kpoint_env)
END DO
DEALLOCATE (kpoint%kp_aux_env)
NULLIFY (kpoint%kp_aux_env)
END IF
IF (ASSOCIATED(kpoint%kp_sym)) THEN
DO ik = 1, SIZE(kpoint%kp_sym)
CALL kpoint_sym_release(kpoint%kp_sym(ik)%kpoint_sym)
END DO
DEALLOCATE (kpoint%kp_sym)
NULLIFY (kpoint%kp_sym)
END IF
IF (ASSOCIATED(kpoint%atype)) THEN
DEALLOCATE (kpoint%atype)
NULLIFY (kpoint%atype)
END IF
IF (ASSOCIATED(kpoint%ibrot)) THEN
DEALLOCATE (kpoint%ibrot)
NULLIFY (kpoint%ibrot)
END IF
IF (ASSOCIATED(kpoint%kind_rotmat)) THEN
DO i = 1, SIZE(kpoint%kind_rotmat, 1)
DO j = 1, SIZE(kpoint%kind_rotmat, 2)
IF (ASSOCIATED(kpoint%kind_rotmat(i, j)%rmat)) THEN
DEALLOCATE (kpoint%kind_rotmat(i, j)%rmat)
NULLIFY (kpoint%kind_rotmat(i, j)%rmat)
END IF
END DO
END DO
DEALLOCATE (kpoint%kind_rotmat)
NULLIFY (kpoint%kind_rotmat)
END IF
IF (ASSOCIATED(kpoint%scf_diis_buffer)) THEN
CALL qs_diis_b_release_kp(kpoint%scf_diis_buffer)
DEALLOCATE (kpoint%scf_diis_buffer)
NULLIFY (kpoint%scf_diis_buffer)
END IF
NULLIFY (kpoint%sab_nl)
NULLIFY (kpoint%sab_nl_nosym)
ALLOCATE (kpoint%cell_to_index(0:0, 0:0, 0:0))
kpoint%cell_to_index(:, :, :) = 1
ALLOCATE (kpoint%index_to_cell(0:0, 0:0))
kpoint%index_to_cell(:, :) = 0
kpoint%nkp = 0
kpoint%nkp_groups = 0
kpoint%kp_range = 0
kpoint%iogrp = .FALSE.
END SUBROUTINE kpoint_reset_initialization
! **************************************************************************************************
!> \brief Retrieve information from a kpoint environment
!> \param kpoint The kpoint environment

182
src/qs_charge_mixing.F
View file

@ -8,14 +8,22 @@
! **************************************************************************************************
MODULE qs_charge_mixing
USE kinds, ONLY: dp
USE mathlib, ONLY: get_pseudo_inverse_svd
USE message_passing, ONLY: mp_para_env_type
USE qs_density_mixing_types, ONLY: broyden_mixing_nr,&
gspace_mixing_nr,&
mixing_storage_type,&
multisecant_mixing_nr,&
pulay_mixing_nr
#if defined(__TBLITE)
USE mctc_env, ONLY: error_type
USE tblite_scf, ONLY: new_mixer
#endif
USE input_constants, ONLY: tblite_scc_mixer_auto, &
tblite_scc_mixer_cp2k, &
tblite_scc_mixer_none, &
tblite_scc_mixer_tblite
USE kinds, ONLY: dp
USE mathlib, ONLY: get_pseudo_inverse_svd
USE message_passing, ONLY: mp_para_env_type
USE qs_density_mixing_types, ONLY: broyden_mixing_nr, &
gspace_mixing_nr, &
mixing_storage_type, &
multisecant_mixing_nr, &
pulay_mixing_nr
#include "./base/base_uses.f90"
IMPLICIT NONE
@ -24,40 +32,77 @@ MODULE qs_charge_mixing
CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'qs_charge_mixing'
PUBLIC :: charge_mixing
PUBLIC :: charge_mixing, charge_mixing_scc_error
REAL(KIND=dp), PARAMETER, PRIVATE :: tblite_scc_pconv = 2.0E-5_dp
CONTAINS
! **************************************************************************************************
!> \brief Driver for the charge mixing, calls the proper routine given the requested method
!> \brief Driver for TB SCC variable mixing, calls the requested method.
!> \param mixing_method ...
!> \param mixing_store ...
!> \param charges ...
!> \param para_env ...
!> \param iter_count ...
!> \param scc_mixer ...
!> \param tblite_mixer_damping ...
!> \param tblite_mixer_memory ...
!> \par History
!> \author JGH
! **************************************************************************************************
SUBROUTINE charge_mixing(mixing_method, mixing_store, charges, para_env, iter_count)
SUBROUTINE charge_mixing(mixing_method, mixing_store, charges, para_env, iter_count, &
scc_mixer, tblite_mixer_damping, tblite_mixer_memory)
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
REAL(KIND=dp), INTENT(IN), OPTIONAL :: tblite_mixer_damping
INTEGER, INTENT(IN), OPTIONAL :: tblite_mixer_memory
CHARACTER(len=*), PARAMETER :: routineN = 'charge_mixing'
INTEGER :: handle, ia, ii, imin, inow, nbuffer, ns, &
INTEGER :: effective_scc_mixer, handle, ia, ii, &
imin, inow, mixer_memory, nbuffer, ns, &
nvec
REAL(dp) :: alpha
REAL(dp) :: alpha, mixer_damping
CALL timeset(routineN, handle)
effective_scc_mixer = tblite_scc_mixer_cp2k
IF (PRESENT(scc_mixer)) effective_scc_mixer = scc_mixer
IF (ASSOCIATED(mixing_store)) mixing_store%tb_scc_mixer_error = 0.0_dp
SELECT CASE (effective_scc_mixer)
CASE (tblite_scc_mixer_auto, tblite_scc_mixer_cp2k)
! Use the regular CP2K SCC-variable mixing path below.
CASE (tblite_scc_mixer_tblite)
CPASSERT(ASSOCIATED(mixing_store))
mixer_damping = 0.4_dp
IF (PRESENT(tblite_mixer_damping)) mixer_damping = tblite_mixer_damping
mixer_memory = MAX(1, mixing_store%nbuffer)
IF (PRESENT(tblite_mixer_memory)) mixer_memory = MAX(1, tblite_mixer_memory)
CALL tblite_charge_mixing(mixing_store, charges, para_env, iter_count, &
mixer_damping, mixer_memory)
CALL timestop(handle)
RETURN
CASE (tblite_scc_mixer_none)
IF (ASSOCIATED(mixing_store)) mixing_store%iter_method = "NoMix"
CALL timestop(handle)
RETURN
CASE DEFAULT
CPABORT("Unknown SCC mixer for TB charge mixing")
END SELECT
IF (mixing_method >= gspace_mixing_nr) THEN
CPASSERT(ASSOCIATED(mixing_store))
mixing_store%ncall = mixing_store%ncall + 1
ns = SIZE(charges, 2)
ns = MIN(ns, mixing_store%max_shell)
IF (ns > mixing_store%max_shell) THEN
CPABORT("Mixing storage too small for TB SCC variables")
END IF
alpha = mixing_store%alpha
nbuffer = mixing_store%nbuffer
inow = MOD(mixing_store%ncall - 1, nbuffer) + 1
@ -104,6 +149,98 @@ CONTAINS
END SUBROUTINE charge_mixing
! **************************************************************************************************
!> \brief Return the tblite SCC-mixer residual on the CP2K EPS_SCF scale.
!> \param mixing_store ...
!> \param eps_scf ...
!> \return ...
! **************************************************************************************************
FUNCTION charge_mixing_scc_error(mixing_store, eps_scf) RESULT(mixer_error)
TYPE(mixing_storage_type), POINTER :: mixing_store
REAL(KIND=dp), INTENT(IN) :: eps_scf
REAL(KIND=dp) :: mixer_error
mixer_error = 0.0_dp
IF (.NOT. ASSOCIATED(mixing_store)) RETURN
IF (mixing_store%tb_scc_mixer_step <= 1) RETURN
IF (eps_scf > 0.0_dp) THEN
mixer_error = eps_scf*mixing_store%tb_scc_mixer_error/tblite_scc_pconv
ELSE
mixer_error = mixing_store%tb_scc_mixer_error
END IF
END FUNCTION charge_mixing_scc_error
! **************************************************************************************************
!> \brief TBLite modified-Broyden mixing for a complete TB SCC-variable vector.
!> \param mixing_store ...
!> \param charges ...
!> \param para_env ...
!> \param iter_count ...
!> \param damping ...
!> \param memory ...
! **************************************************************************************************
SUBROUTINE tblite_charge_mixing(mixing_store, charges, para_env, iter_count, damping, memory)
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
#if defined(__TBLITE)
TYPE(error_type), ALLOCATABLE :: error
#endif
INTEGER :: natom, ndim, ns
LOGICAL :: reset_mixer
REAL(KIND=dp), ALLOCATABLE, DIMENSION(:) :: qvec
MARK_USED(para_env)
natom = SIZE(charges, 1)
ns = SIZE(charges, 2)
ndim = natom*ns
ALLOCATE (qvec(ndim))
qvec(:) = RESHAPE(charges, [ndim])
reset_mixer = (iter_count == 1) .OR. (mixing_store%tb_scc_mixer_step == 0) .OR. &
(mixing_store%tb_scc_mixer_natom /= natom) .OR. &
(mixing_store%tb_scc_mixer_ns /= ns) .OR. &
(mixing_store%tb_scc_mixer_memory /= memory)
mixing_store%tb_scc_mixer_error = 0.0_dp
#if defined(__TBLITE)
IF (reset_mixer) THEN
IF (ALLOCATED(mixing_store%tb_scc_mixer)) DEALLOCATE (mixing_store%tb_scc_mixer)
CALL new_mixer(mixing_store%tb_scc_mixer, memory, ndim, damping)
CALL mixing_store%tb_scc_mixer%set(qvec)
mixing_store%tb_scc_mixer_natom = natom
mixing_store%tb_scc_mixer_ns = ns
mixing_store%tb_scc_mixer_memory = memory
mixing_store%tb_scc_mixer_step = 1
mixing_store%iter_method = "NoMix"
RETURN
END IF
CPASSERT(ALLOCATED(mixing_store%tb_scc_mixer))
CALL mixing_store%tb_scc_mixer%diff(qvec)
mixing_store%tb_scc_mixer_error = REAL(mixing_store%tb_scc_mixer%get_error(), KIND=dp)
CALL mixing_store%tb_scc_mixer%next(error)
IF (ALLOCATED(error)) CPABORT("tblite SCC mixer failed")
CALL mixing_store%tb_scc_mixer%get(qvec)
charges = RESHAPE(qvec, SHAPE(charges))
mixing_store%tb_scc_mixer_step = mixing_store%tb_scc_mixer_step + 1
mixing_store%iter_method = "TBLITE"
#else
MARK_USED(mixing_store)
MARK_USED(charges)
MARK_USED(iter_count)
MARK_USED(damping)
MARK_USED(memory)
CPABORT("SCC_MIXER TBLITE requires CP2K to be built with tblite")
#endif
END SUBROUTINE tblite_charge_mixing
! **************************************************************************************************
!> \brief Simple charge mixing
!> \param mixing_store ...
@ -190,7 +327,7 @@ CONTAINS
maxw = 100000.0_dp
wfac = 0.01_dp
mixing_store%wbroy(nv) = SUM(dq_now(:, :)**2)
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
@ -201,15 +338,16 @@ CONTAINS
IF (mixing_store%wbroy(nv) < minw) mixing_store%wbroy(nv) = minw
! dfbroy
mixing_store%dfbroy(:, :, nv) = dq_now(:, :) - dq_last(:, :)
wdf = SUM(mixing_store%dfbroy(:, :, nv)**2)
mixing_store%dfbroy(:, :, nv) = 0.0_dp
mixing_store%dfbroy(:, 1:ns, nv) = dq_now(:, 1:ns) - dq_last(:, 1:ns)
wdf = SUM(mixing_store%dfbroy(:, 1:ns, nv)**2)
CALL para_env%sum(wdf)
wdf = 1.0_dp/SQRT(wdf)
mixing_store%dfbroy(:, :, nv) = wdf*mixing_store%dfbroy(:, :, nv)
mixing_store%dfbroy(:, 1:ns, nv) = wdf*mixing_store%dfbroy(:, 1:ns, nv)
! abroy matrix
DO i = 1, nv
wfac = SUM(mixing_store%dfbroy(:, :, i)*mixing_store%dfbroy(:, :, 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
@ -218,7 +356,7 @@ CONTAINS
! broyden matrices
ALLOCATE (amat(nv, nv), beta(nv, nv), cvec(nv), gammab(nv))
DO i = 1, nv
wfac = SUM(mixing_store%dfbroy(:, :, i)*dq_now(:, :))
wfac = SUM(mixing_store%dfbroy(:, 1:ns, i)*dq_now(:, 1:ns))
CALL para_env%sum(wfac)
cvec(i) = mixing_store%wbroy(i)*wfac
END DO
@ -235,7 +373,9 @@ CONTAINS
gammab(1:nv) = MATMUL(cvec(1:nv), amat(1:nv, 1:nv))
! build ubroy
mixing_store%ubroy(:, :, nv) = alpha*mixing_store%dfbroy(:, :, nv) + wdf*(q_now(:, :) - q_last(:, :))
mixing_store%ubroy(:, :, nv) = 0.0_dp
mixing_store%ubroy(:, 1:ns, nv) = alpha*mixing_store%dfbroy(:, 1:ns, nv) + &
wdf*(q_now(:, 1:ns) - q_last(:, 1:ns))
charges = 0.0_dp
DO ia = 1, mixing_store%nat_local

61
src/qs_density_mixing_types.F
View file

@ -12,27 +12,30 @@
!> \author fawzi
! **************************************************************************************************
MODULE qs_density_mixing_types
USE ao_util, ONLY: exp_radius
USE input_constants, ONLY: broy_mix,&
direct_p_mix,&
gaussian,&
kerker_mix,&
multisec_mix,&
no_mix,&
pulay_mix
USE input_keyword_types, ONLY: keyword_create,&
keyword_release,&
keyword_type
USE input_section_types, ONLY: section_add_keyword,&
section_create,&
section_type,&
section_vals_type,&
section_vals_val_get
USE input_val_types, ONLY: real_t
USE kinds, ONLY: default_string_length,&
dp
USE qs_rho_atom_types, ONLY: rho_atom_coeff
USE string_utilities, ONLY: s2a
#if defined(__TBLITE)
USE tblite_scf, ONLY: mixer_type
#endif
USE ao_util, ONLY: exp_radius
USE input_constants, ONLY: broy_mix, &
direct_p_mix, &
gaussian, &
kerker_mix, &
multisec_mix, &
no_mix, &
pulay_mix
USE input_keyword_types, ONLY: keyword_create, &
keyword_release, &
keyword_type
USE input_section_types, ONLY: section_add_keyword, &
section_create, &
section_type, &
section_vals_type, &
section_vals_val_get
USE input_val_types, ONLY: real_t
USE kinds, ONLY: default_string_length, &
dp
USE qs_rho_atom_types, ONLY: rho_atom_coeff
USE string_utilities, ONLY: s2a
#include "./base/base_uses.f90"
IMPLICIT NONE
@ -74,6 +77,9 @@ MODULE qs_density_mixing_types
REAL(KIND=dp), DIMENSION(:, :, :), POINTER :: fmat => NULL(), gmat => NULL(), pulay_matrix => NULL(), smat => NULL()
!
INTEGER :: nat_local = -1, max_shell = -1
INTEGER :: tb_scc_mixer_memory = 0, tb_scc_mixer_natom = 0, &
tb_scc_mixer_ns = 0, tb_scc_mixer_step = 0
REAL(KIND=dp) :: tb_scc_mixer_error = 0.0_dp
REAL(KIND=dp), DIMENSION(:, :, :), POINTER :: acharge => NULL()
REAL(KIND=dp), DIMENSION(:, :, :), POINTER :: dacharge => NULL()
REAL(KIND=dp), DIMENSION(:, :, :), POINTER :: dfbroy => NULL()
@ -92,6 +98,9 @@ MODULE qs_density_mixing_types
TYPE(rho_atom_coeff), DIMENSION(:, :, :), POINTER :: cpc_h_in_buffer => NULL(), cpc_s_in_buffer => NULL()
TYPE(rho_atom_coeff), DIMENSION(:, :, :), POINTER :: cpc_h_res_buffer => NULL(), cpc_s_res_buffer => NULL()
TYPE(rho_atom_coeff), DIMENSION(:, :, :), POINTER :: dcpc_h_in => NULL(), dcpc_s_in => NULL()
#if defined(__TBLITE)
CLASS(mixer_type), ALLOCATABLE :: tb_scc_mixer
#endif
END TYPE mixing_storage_type
CONTAINS
@ -126,6 +135,11 @@ CONTAINS
mixing_store%iter_method = "NoMix"
mixing_store%max_g2 = 2._dp*ecut
mixing_store%gmix_p = .FALSE.
mixing_store%tb_scc_mixer_error = 0.0_dp
mixing_store%tb_scc_mixer_memory = 0
mixing_store%tb_scc_mixer_natom = 0
mixing_store%tb_scc_mixer_ns = 0
mixing_store%tb_scc_mixer_step = 0
NULLIFY (mixing_store%p_metric)
NULLIFY (mixing_store%kerker_factor)
@ -405,6 +419,11 @@ CONTAINS
IF (ASSOCIATED(mixing_store%atlist)) THEN
DEALLOCATE (mixing_store%atlist)
END IF
#if defined(__TBLITE)
IF (ALLOCATED(mixing_store%tb_scc_mixer)) THEN
DEALLOCATE (mixing_store%tb_scc_mixer)
END IF
#endif
IF (ASSOCIATED(mixing_store%delta_res)) THEN
DO i = 1, SIZE(mixing_store%delta_res, 2)

84
src/qs_dftb_coulomb.F
View file

@ -82,6 +82,7 @@ MODULE qs_dftb_coulomb
REAL(dp), PARAMETER :: tol_gamma = 1.e-4_dp
! small real number
REAL(dp), PARAMETER :: rtiny = 1.e-10_dp
REAL(KIND=dp), PARAMETER, PRIVATE :: dftb_fd_deriv_step = 1.0e-3_dp
PUBLIC :: build_dftb_coulomb, gamma_rab_sr
@ -110,19 +111,23 @@ CONTAINS
CHARACTER(len=*), PARAMETER :: routineN = 'build_dftb_coulomb'
INTEGER :: atom_i, atom_j, ewald_type, handle, i, ia, iac, iatom, ic, icol, ikind, img, &
irow, is, jatom, jkind, natom, natorb_a, natorb_b, nimg, nkind, nmat
irow, is, jatom, jkind, llm, lmaxi, lmaxj, n1, n2, natom, natorb_a, natorb_b, ngrd, &
ngrdcut, nimg, nkind, nmat
INTEGER, ALLOCATABLE, DIMENSION(:) :: atom_of_kind, kind_of
INTEGER, DIMENSION(3) :: cellind, periodic
INTEGER, DIMENSION(:, :, :), POINTER :: cell_to_index
LOGICAL :: defined, do_ewald, do_gamma_stress, &
found, hb_sr_damp, use_virial
REAL(KIND=dp) :: alpha, ddr, deth, dgam, dr, drm, drp, &
fi, ga, gb, gmat, gmij, hb_para, zeff
LOGICAL :: defined, defined_a, defined_b, do_ewald, &
do_gamma_stress, found, hb_sr_damp, &
use_virial
REAL(KIND=dp) :: alpha, background, ddr, deth, dgam, &
dgrd, dr, drm, drp, fi, ga, gb, gmat, &
gmij, gmij_virial, hb_para, zeff
REAL(KIND=dp), ALLOCATABLE, DIMENSION(:) :: xgamma, zeffk
REAL(KIND=dp), DIMENSION(0:3) :: eta_a, eta_b
REAL(KIND=dp), DIMENSION(3) :: fij, rij
REAL(KIND=dp), DIMENSION(:, :), POINTER :: dsblock, gmcharge, ksblock, pblock, &
sblock
REAL(KIND=dp), DIMENSION(3) :: drij, fij, rij
REAL(KIND=dp), DIMENSION(:, :), POINTER :: dsblock, dsblock_vir, dsblockm_vir, &
gmcharge, ksblock, pblock, sblock, &
smatij, smatji
REAL(KIND=dp), DIMENSION(:, :, :), POINTER :: dsint
TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
TYPE(atprop_type), POINTER :: atprop
@ -143,6 +148,7 @@ CONTAINS
TYPE(qs_dftb_atom_type), POINTER :: dftb_kind, dftb_kind_a, dftb_kind_b
TYPE(qs_dftb_pairpot_type), DIMENSION(:, :), &
POINTER :: dftb_potential
TYPE(qs_dftb_pairpot_type), POINTER :: dftb_param_ij, dftb_param_ji
TYPE(qs_force_type), DIMENSION(:), POINTER :: force
TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
TYPE(sap_int_type), DIMENSION(:), POINTER :: sap_int
@ -217,7 +223,7 @@ CONTAINS
gmcharge(iatom, 1) = gmcharge(iatom, 1) + gmat*mcharge(jatom)
END IF
IF (calculate_forces .AND. (iatom /= jatom .OR. dr > 0.001_dp)) THEN
ddr = 0.1_dp*dftb_potential(ikind, jkind)%dgrd
ddr = dftb_fd_deriv_step*dftb_potential(ikind, jkind)%dgrd
drp = dr + ddr
drm = dr - ddr
dgam = 0.5_dp*(gamma_rab_sr(drp, ga, gb, hb_para) - gamma_rab_sr(drm, ga, gb, hb_para))/ddr
@ -294,15 +300,16 @@ CONTAINS
CALL para_env%sum(gmcharge(:, 1))
background = 0.0_dp
IF (do_ewald) THEN
! add self charge interaction and background charge contribution
gmcharge(:, 1) = gmcharge(:, 1) - 2._dp*alpha*oorootpi*mcharge(:)
IF (ANY(periodic(:) == 1)) THEN
gmcharge(:, 1) = gmcharge(:, 1) - pi/alpha**2/deth
background = pi/alpha**2/deth
END IF
END IF
energy%hartree = energy%hartree + 0.5_dp*SUM(mcharge(:)*gmcharge(:, 1))
energy%hartree = energy%hartree + 0.5_dp*SUM(mcharge(:)*(gmcharge(:, 1) - background))
IF (atprop%energy) THEN
CALL get_qs_env(qs_env=qs_env, &
local_particles=local_particles)
@ -485,9 +492,55 @@ CONTAINS
fij(i) = fi
END DO
IF (use_virial) THEN
fi = 1.0_dp
IF (iatom == jatom) fi = 0.5_dp
CALL virial_pair_force(virial%pv_virial, fi, fij, rij)
! The image-resolved overlap derivative blocks are matrix oriented. Rebuild the
! atom-oriented derivative for the virial contraction, matching the Gamma path.
fij = 0.0_dp
CALL get_qs_kind(qs_kind_set(ikind), dftb_parameter=dftb_kind_a)
CALL get_dftb_atom_param(dftb_kind_a, &
defined=defined_a, lmax=lmaxi, natorb=natorb_a)
CALL get_qs_kind(qs_kind_set(jkind), dftb_parameter=dftb_kind_b)
CALL get_dftb_atom_param(dftb_kind_b, &
defined=defined_b, lmax=lmaxj, natorb=natorb_b)
IF (defined_a .AND. defined_b .AND. natorb_a > 0 .AND. natorb_b > 0) THEN
dftb_param_ij => dftb_potential(ikind, jkind)
dftb_param_ji => dftb_potential(jkind, ikind)
ngrd = dftb_param_ij%ngrd
ngrdcut = dftb_param_ij%ngrdcut
dgrd = dftb_param_ij%dgrd
ddr = dgrd*dftb_fd_deriv_step
CPASSERT(dftb_param_ij%llm == dftb_param_ji%llm)
llm = dftb_param_ij%llm
smatij => dftb_param_ij%smat
smatji => dftb_param_ji%smat
dr = SQRT(SUM(rij(:)**2))
IF (NINT(dr/dgrd) <= ngrdcut .AND. dr > 1.e-6_dp) THEN
n1 = natorb_a
n2 = natorb_b
ALLOCATE (dsblock_vir(n1, n2), dsblockm_vir(n1, n2))
gmij_virial = 0.5_dp*(gmcharge(iatom, 1) + gmcharge(jatom, 1))
DO i = 1, 3
dsblock_vir = 0._dp
dsblockm_vir = 0._dp
drij = rij
drij(i) = rij(i) - ddr
CALL compute_block_sk(dsblockm_vir, smatij, smatji, drij, ngrd, ngrdcut, dgrd, &
llm, lmaxi, lmaxj, iatom, iatom)
drij(i) = rij(i) + ddr
CALL compute_block_sk(dsblock_vir, smatij, smatji, drij, ngrd, ngrdcut, dgrd, &
llm, lmaxi, lmaxj, iatom, iatom)
dsblock_vir = (dsblock_vir - dsblockm_vir)/(2.0_dp*ddr)
IF (irow == iatom) THEN
fij(i) = 2.0_dp*gmij_virial*SUM(pblock*dsblock_vir)
ELSE
fij(i) = 2.0_dp*gmij_virial*SUM(TRANSPOSE(pblock)*dsblock_vir)
END IF
END DO
DEALLOCATE (dsblock_vir, dsblockm_vir)
fi = 1.0_dp
IF (iatom == jatom) fi = 0.5_dp
CALL virial_pair_force(virial%pv_virial, fi, fij, rij)
END IF
END IF
END IF
END IF
END DO
@ -694,7 +747,7 @@ CONTAINS
ngrd = dftb_param_ij%ngrd
ngrdcut = dftb_param_ij%ngrdcut
dgrd = dftb_param_ij%dgrd
ddr = dgrd*0.1_dp
ddr = dgrd*dftb_fd_deriv_step
CPASSERT(dftb_param_ij%llm == dftb_param_ji%llm)
llm = dftb_param_ij%llm
smatij => dftb_param_ij%smat
@ -738,4 +791,3 @@ CONTAINS
END SUBROUTINE dftb_dsint_list
END MODULE qs_dftb_coulomb

27
src/qs_dftb_matrices.F
View file

@ -33,6 +33,7 @@ MODULE qs_dftb_matrices
cp_print_key_should_output,&
cp_print_key_unit_nr
USE efield_tb_methods, ONLY: efield_tb_matrix
USE input_constants, ONLY: tblite_scc_mixer_auto
USE input_section_types, ONLY: section_vals_get_subs_vals,&
section_vals_type,&
section_vals_val_get
@ -44,6 +45,7 @@ MODULE qs_dftb_matrices
USE mulliken, ONLY: mulliken_charges
USE particle_methods, ONLY: get_particle_set
USE particle_types, ONLY: particle_type
USE qs_charge_mixing, ONLY: charge_mixing
USE qs_dftb_coulomb, ONLY: build_dftb_coulomb
USE qs_dftb_types, ONLY: qs_dftb_atom_type,&
qs_dftb_pairpot_type
@ -71,6 +73,7 @@ MODULE qs_dftb_matrices
neighbor_list_set_p_type
USE qs_rho_types, ONLY: qs_rho_get,&
qs_rho_type
USE qs_scf_types, ONLY: qs_scf_env_type
USE virial_methods, ONLY: virial_pair_force
USE virial_types, ONLY: virial_type
#include "./base/base_uses.f90"
@ -83,6 +86,7 @@ MODULE qs_dftb_matrices
PRIVATE
CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'qs_dftb_matrices'
REAL(KIND=dp), PARAMETER, PRIVATE :: dftb_fd_deriv_step = 1.0e-3_dp
PUBLIC :: build_dftb_matrices, build_dftb_ks_matrix, build_dftb_overlap
@ -250,7 +254,7 @@ CONTAINS
ngrd = dftb_param_ij%ngrd
ngrdcut = dftb_param_ij%ngrdcut
dgrd = dftb_param_ij%dgrd
ddr = dgrd*0.1_dp
ddr = dgrd*dftb_fd_deriv_step
CPASSERT(dftb_param_ij%llm == dftb_param_ji%llm)
llm = dftb_param_ij%llm
fmatij => dftb_param_ij%fmat
@ -496,6 +500,7 @@ CONTAINS
ispin, natom, nkind, nspins, &
output_unit
REAL(KIND=dp) :: pc_ener, qmmm_el, zeff
REAL(KIND=dp), ALLOCATABLE, DIMENSION(:, :) :: mix_charge
REAL(KIND=dp), DIMENSION(:), POINTER :: mcharge, occupation_numbers
REAL(KIND=dp), DIMENSION(:, :), POINTER :: charges
TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
@ -511,11 +516,12 @@ CONTAINS
TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
TYPE(qs_ks_env_type), POINTER :: ks_env
TYPE(qs_rho_type), POINTER :: rho
TYPE(qs_scf_env_type), POINTER :: scf_env
TYPE(section_vals_type), POINTER :: scf_section
CALL timeset(routineN, handle)
NULLIFY (dft_control, logger, scf_section, matrix_p, particle_set, ks_env, &
ks_matrix, rho, energy)
ks_matrix, rho, energy, scf_env)
logger => cp_get_default_logger()
CPASSERT(ASSOCIATED(qs_env))
@ -569,6 +575,20 @@ CONTAINS
END DO
DEALLOCATE (charges)
IF ((.NOT. dft_control%qs_control%do_ls_scf) .AND. &
(dft_control%qs_control%dftb_control%tblite_scc_mixer /= tblite_scc_mixer_auto)) THEN
CALL get_qs_env(qs_env=qs_env, scf_env=scf_env)
ALLOCATE (mix_charge(SIZE(mcharge), 1))
mix_charge(:, 1) = mcharge(:)
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_damping=dft_control%qs_control%dftb_control%tblite_mixer_damping, &
tblite_mixer_memory=qs_env%scf_control%max_scf)
mcharge(:) = mix_charge(:, 1)
DEALLOCATE (mix_charge)
END IF
CALL build_dftb_coulomb(qs_env, ks_matrix, rho, mcharge, energy, &
calculate_forces, just_energy)
@ -747,7 +767,7 @@ CONTAINS
ngrd = dftb_param_ij%ngrd
ngrdcut = dftb_param_ij%ngrdcut
dgrd = dftb_param_ij%dgrd
ddr = dgrd*0.1_dp
ddr = dgrd*dftb_fd_deriv_step
CPASSERT(dftb_param_ij%llm == dftb_param_ji%llm)
llm = dftb_param_ij%llm
smatij => dftb_param_ij%smat
@ -1029,4 +1049,3 @@ CONTAINS
END SUBROUTINE setup_matrices2
END MODULE qs_dftb_matrices

7
src/qs_dispersion_cnum.F
View file

@ -983,7 +983,7 @@ CONTAINS
REAL(KIND=dp), INTENT(IN) :: rab, rcovab, k1
REAL(KIND=dp), INTENT(OUT) :: cnab, dcnab
REAL(KIND=dp) :: dfz, ee, fz, rr
REAL(KIND=dp) :: dfz, ee, ff, fz, rr
! covalent distance in Bohr
rr = rcovab/rab
@ -994,8 +994,9 @@ CONTAINS
! force the function to zero using a second step function
fz = 0.5_dp*(1.0_dp - TANH(rab - 2.0_dp*rcovab))
dfz = 0.5_dp*((TANH(rab - 2.0_dp*rcovab))**2 - 1.0_dp)
cnab = 1.0_dp/(1.0_dp + ee)*fz
dcnab = -cnab*cnab*k1*rr/rab*ee + 1.0_dp/(1.0_dp + ee)*dfz
ff = 1.0_dp/(1.0_dp + ee)
cnab = ff*fz
dcnab = -fz*ff*ff*k1*rr/rab*ee + ff*dfz
END SUBROUTINE cnparam_d3

60
src/qs_environment.F
View file

@ -90,11 +90,11 @@ MODULE qs_environment
USE hfx_types, ONLY: compare_hfx_sections,&
hfx_create
USE input_constants, ONLY: &
dispersion_d2, dispersion_d3, dispersion_d3bj, do_et_ddapc, do_method_am1, do_method_dftb, &
do_method_gapw, do_method_gapw_xc, do_method_gpw, do_method_lrigpw, do_method_mndo, &
do_method_mndod, do_method_ofgpw, do_method_pdg, 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, general_roks, hden_atomic, kg_tnadd_embed_ri, &
debug_run, dispersion_d2, dispersion_d3, dispersion_d3bj, do_et_ddapc, do_method_am1, &
do_method_dftb, do_method_gapw, do_method_gapw_xc, do_method_gpw, do_method_lrigpw, &
do_method_mndo, do_method_mndod, do_method_ofgpw, do_method_pdg, 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, general_roks, hden_atomic, kg_tnadd_embed_ri, &
linear_response_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, &
@ -268,8 +268,9 @@ CONTAINS
CHARACTER(LEN=default_string_length) :: basis_type
INTEGER :: ikind, method_id, nelectron_total, &
nkind, nkp_grid(3)
LOGICAL :: do_active_space, do_admm_rpa, do_bse, do_ec_hfx, do_et, do_exx, do_gw, do_hfx, &
do_kpoints, do_linear_response, do_mp2, do_ri_mp2, do_ri_rpa, do_ri_sos_mp2, do_tddfpt, &
LOGICAL :: do_active_space, do_admm_rpa, do_bse, do_debug_fdiff, do_debug_forces, &
do_debug_stress_tensor, do_ec_hfx, do_et, do_exx, do_gw, do_hfx, do_kpoints, &
do_linear_response, do_mp2, do_ri_mp2, do_ri_rpa, do_ri_sos_mp2, do_tddfpt, &
do_wfc_low_scaling, do_wfc_low_scaling_kpoints, do_xtb_tblite, is_identical, is_semi, &
mp2_present, my_qmmm, qmmm_decoupl, same_except_frac, use_ref_cell
REAL(KIND=dp), DIMENSION(:, :), POINTER :: rtmat
@ -411,6 +412,15 @@ CONTAINS
END IF
do_linear_response = .FALSE.
IF (PRESENT(globenv)) do_linear_response = globenv%run_type_id == linear_response_run
do_debug_fdiff = .FALSE.
IF (PRESENT(globenv)) do_debug_fdiff = globenv%run_type_id == debug_run
IF (do_debug_fdiff .AND. PRESENT(root_section)) THEN
CALL section_vals_val_get(root_section, "DEBUG%DEBUG_FORCES", &
l_val=do_debug_forces)
CALL section_vals_val_get(root_section, "DEBUG%DEBUG_STRESS_TENSOR", &
l_val=do_debug_stress_tensor)
do_debug_fdiff = do_debug_forces .OR. do_debug_stress_tensor
END IF
do_mp2 = .FALSE.
do_ri_mp2 = .FALSE.
do_ri_sos_mp2 = .FALSE.
@ -439,6 +449,7 @@ CONTAINS
END IF
CALL restrict_unsupported_atomic_kpoint_symmetry(kpoints, method_id, do_hfx, do_exx, do_gw, &
do_tddfpt, do_active_space, do_linear_response, &
do_debug_fdiff, &
do_mp2 .OR. do_ri_mp2 .OR. do_ri_sos_mp2, &
do_ri_rpa .AND. .NOT. do_gw, do_bse, &
do_wfc_low_scaling, do_wfc_low_scaling_kpoints, &
@ -659,6 +670,7 @@ CONTAINS
!> \param do_tddfpt ...
!> \param do_active_space ...
!> \param do_linear_response ...
!> \param do_debug_fdiff ...
!> \param do_mp2 ...
!> \param do_rpa ...
!> \param do_bse ...
@ -668,12 +680,13 @@ CONTAINS
! **************************************************************************************************
SUBROUTINE restrict_unsupported_atomic_kpoint_symmetry(kpoints, method_id, do_hfx, do_exx, do_gw, &
do_tddfpt, do_active_space, do_linear_response, &
do_debug_fdiff, &
do_mp2, do_rpa, do_bse, do_wfc_low_scaling, &
do_wfc_low_scaling_kpoints, do_xtb_tblite)
TYPE(kpoint_type), POINTER :: kpoints
INTEGER, INTENT(IN) :: method_id
LOGICAL, INTENT(IN) :: do_hfx, do_exx, do_gw, do_tddfpt, do_active_space, &
do_linear_response, do_mp2, do_rpa, do_bse, do_wfc_low_scaling, &
do_linear_response, do_debug_fdiff, do_mp2, do_rpa, do_bse, do_wfc_low_scaling, &
do_wfc_low_scaling_kpoints, do_xtb_tblite
CHARACTER(LEN=default_string_length) :: kp_scheme, reason
@ -713,6 +726,7 @@ CONTAINS
reason = unsupported_atomic_kpoint_symmetry_reason(method_id, do_hfx, do_exx, do_gw, &
do_tddfpt, do_active_space, do_linear_response, &
do_debug_fdiff, &
do_mp2, do_rpa, do_bse, do_wfc_low_scaling, &
do_wfc_low_scaling_kpoints, do_xtb_tblite)
IF (LEN_TRIM(reason) == 0) RETURN
@ -745,6 +759,7 @@ CONTAINS
reason = ""
MARK_USED(do_gw)
MARK_USED(do_mp2)
MARK_USED(do_xtb_tblite)
IF (do_bse) THEN
reason = "BSE"
@ -758,11 +773,6 @@ CONTAINS
reason = "LINEAR_RESPONSE/DFPT"
RETURN
END IF
IF (do_xtb_tblite) THEN
reason = "tblite xTB"
RETURN
END IF
SELECT CASE (method_id)
CASE (do_method_rigpw)
reason = "RIGPW"
@ -786,6 +796,7 @@ CONTAINS
!> \param do_tddfpt ...
!> \param do_active_space ...
!> \param do_linear_response ...
!> \param do_debug_fdiff ...
!> \param do_mp2 ...
!> \param do_rpa ...
!> \param do_bse ...
@ -795,26 +806,24 @@ CONTAINS
!> \return reason
! **************************************************************************************************
FUNCTION unsupported_atomic_kpoint_symmetry_reason(method_id, do_hfx, do_exx, do_gw, do_tddfpt, &
do_active_space, do_linear_response, do_mp2, do_rpa, &
do_bse, do_wfc_low_scaling, do_wfc_low_scaling_kpoints, &
do_xtb_tblite) RESULT(reason)
do_active_space, do_linear_response, do_debug_fdiff, &
do_mp2, do_rpa, do_bse, do_wfc_low_scaling, &
do_wfc_low_scaling_kpoints, do_xtb_tblite) RESULT(reason)
INTEGER, INTENT(IN) :: method_id
LOGICAL, INTENT(IN) :: do_hfx, do_exx, do_gw, do_tddfpt, do_active_space, &
do_linear_response, do_mp2, do_rpa, do_bse, do_wfc_low_scaling, &
do_linear_response, do_debug_fdiff, do_mp2, do_rpa, do_bse, do_wfc_low_scaling, &
do_wfc_low_scaling_kpoints, do_xtb_tblite
CHARACTER(LEN=default_string_length) :: reason
reason = ""
MARK_USED(do_debug_fdiff)
MARK_USED(do_xtb_tblite)
SELECT CASE (method_id)
CASE (do_method_dftb)
reason = "DFTB"
CASE (do_method_lrigpw)
reason = "LRIGPW"
CASE (do_method_rigpw)
reason = "RIGPW"
CASE (do_method_xtb)
reason = "xTB"
CASE (do_method_mndo, do_method_mndod, do_method_am1, do_method_pm3, &
do_method_pm6, do_method_pm6fm, do_method_pdg, do_method_rm1, do_method_pnnl)
reason = "semiempirical methods"
@ -829,8 +838,6 @@ CONTAINS
reason = "GW"
ELSE IF (do_hfx .OR. do_exx) THEN
reason = "HFX/HF"
ELSE IF (do_xtb_tblite) THEN
reason = "tblite xTB"
ELSE IF (do_tddfpt) THEN
reason = "TDDFPT/TDDFT"
ELSE IF (do_active_space) THEN
@ -1062,7 +1069,8 @@ CONTAINS
ewald_section => section_vals_get_subs_vals(poisson_section, "EWALD")
print_section => section_vals_get_subs_vals(qs_env%input, "PRINT%GRID_INFORMATION")
CALL get_qs_kind_set(qs_kind_set, basis_rcut=ewald_rcut)
CALL read_ewald_section_tb(ewald_env, ewald_section, cell_ref%hmat)
CALL read_ewald_section_tb(ewald_env, ewald_section, cell_ref%hmat, &
cell_periodic=cell%perd)
ALLOCATE (ewald_pw)
CALL ewald_pw_create(ewald_pw, ewald_env, cell, cell_ref, print_section=print_section)
CALL set_qs_env(qs_env, ewald_env=ewald_env, ewald_pw=ewald_pw)
@ -1156,10 +1164,10 @@ CONTAINS
print_section => section_vals_get_subs_vals(qs_env%input, "PRINT%GRID_INFORMATION")
IF (gfn_type == 0) THEN
CALL read_ewald_section_tb(ewald_env, ewald_section, cell_ref%hmat, &
silent=silent, pset="EEQ")
silent=silent, pset="EEQ", cell_periodic=cell%perd)
ELSE
CALL read_ewald_section_tb(ewald_env, ewald_section, cell_ref%hmat, &
silent=silent)
silent=silent, cell_periodic=cell%perd)
END IF
ALLOCATE (ewald_pw)
CALL ewald_pw_create(ewald_pw, ewald_env, cell, cell_ref, print_section=print_section)

3
src/qs_environment_methods.F
View file

@ -261,7 +261,8 @@ CONTAINS
CALL get_qs_env(qs_env=qs_env, ewald_env=ewald_env, ewald_pw=ewald_pw)
CALL ewald_pw_grid_update(ewald_pw, ewald_env, cell%hmat)
END IF
ELSE IF (dft_control%qs_control%xtb) THEN
ELSE IF (dft_control%qs_control%xtb .AND. &
(.NOT. dft_control%qs_control%xtb_control%do_tblite)) THEN
IF (dft_control%qs_control%xtb_control%do_ewald) THEN
! rebuild Ewald environment
CALL get_qs_env(qs_env=qs_env, ewald_env=ewald_env, ewald_pw=ewald_pw)

7
src/qs_force.F
View file

@ -77,7 +77,8 @@ MODULE qs_force
velocity_gauge_nl_force
USE se_core_core, ONLY: se_core_core_interaction
USE se_core_matrix, ONLY: build_se_core_matrix
USE tblite_interface, ONLY: build_tblite_matrices
USE tblite_interface, ONLY: build_tblite_matrices,&
tb_reference_cli_compare
USE virial_types, ONLY: symmetrize_virial,&
virial_type
USE xtb_matrices, ONLY: build_xtb_matrices
@ -448,6 +449,10 @@ CONTAINS
END IF
END IF
IF (dft_control%qs_control%xtb .AND. dft_control%qs_control%xtb_control%do_tblite) THEN
CALL tb_reference_cli_compare(qs_env)
END IF
output_unit = cp_print_key_unit_nr(logger, qs_env%input, "DFT%PRINT%DERIVATIVES", &
extension=".Log")
print_section => section_vals_get_subs_vals(qs_env%input, "DFT%PRINT%DERIVATIVES")

14
src/qs_mixing_utils.F
View file

@ -39,6 +39,8 @@ MODULE qs_mixing_utils
PRIVATE
CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'qs_mixing_utils'
INTEGER, PARAMETER, PRIVATE :: max_dftb_scc_vars = 1, &
max_xtb_scc_vars = 14
PUBLIC :: mixing_allocate, mixing_init, charge_mixing_init, &
self_consistency_check
@ -177,13 +179,13 @@ CONTAINS
END IF
IF (charge_mixing) THEN
! *** allocate buffer for charge mixing ***
! *** allocate buffer for TB SCC variable mixing ***
IF (mixing_method >= gspace_mixing_nr) THEN
CPASSERT(.NOT. mixing_store%gmix_p)
IF (dft_control%qs_control%dftb) THEN
max_shell = 1
max_shell = max_dftb_scc_vars
ELSEIF (dft_control%qs_control%xtb) THEN
max_shell = 5
max_shell = max_xtb_scc_vars
ELSE
CPABORT('UNKNOWN METHOD')
END IF
@ -652,7 +654,11 @@ CONTAINS
ELEMENTAL SUBROUTINE charge_mixing_init(mixing_store)
TYPE(mixing_storage_type), INTENT(INOUT) :: mixing_store
mixing_store%acharge = 0.0_dp
mixing_store%ncall = 0
mixing_store%tb_scc_mixer_error = 0.0_dp
mixing_store%tb_scc_mixer_step = 0
IF (ASSOCIATED(mixing_store%acharge)) mixing_store%acharge = 0.0_dp
IF (ASSOCIATED(mixing_store%dacharge)) mixing_store%dacharge = 0.0_dp
END SUBROUTINE charge_mixing_init

46
src/qs_scf.F
View file

@ -83,7 +83,7 @@ MODULE qs_scf
cdft2ot, history_guess, ot2cdft, ot_precond_full_all, ot_precond_full_single, &
ot_precond_full_single_inverse, ot_precond_none, ot_precond_s_inverse, &
outer_scf_becke_constraint, outer_scf_hirshfeld_constraint, outer_scf_optimizer_broyden, &
outer_scf_optimizer_newton_ls
outer_scf_optimizer_newton_ls, tblite_scc_mixer_tblite
USE input_section_types, ONLY: section_vals_get_subs_vals,&
section_vals_type
USE kinds, ONLY: default_path_length,&
@ -110,6 +110,7 @@ MODULE qs_scf
print_inverse_jacobian,&
restart_inverse_jacobian
USE qs_cdft_types, ONLY: cdft_control_type
USE qs_charge_mixing, ONLY: charge_mixing_scc_error
USE qs_charges_types, ONLY: qs_charges_type
USE qs_density_matrices, ONLY: calculate_density_matrix
USE qs_density_mixing_types, ONLY: gspace_mixing_nr
@ -174,6 +175,8 @@ MODULE qs_scf
USE smeagol_interface, ONLY: run_smeagol_bulktrans,&
run_smeagol_emtrans
USE tblite_interface, ONLY: tb_get_energy,&
tb_native_scc_mixer_active,&
tb_scf_mixer_error,&
tb_update_charges
#include "./base/base_uses.f90"
@ -357,8 +360,9 @@ CONTAINS
INTEGER :: ext_master_id, handle, handle2, i_tmp, &
ic, ispin, iter_count, output_unit, &
scf_energy_message_tag, total_steps
LOGICAL :: diis_step, do_kpoints, energy_only, exit_inner_loop, exit_outer_loop, &
inner_loop_converged, just_energy, outer_loop_converged
LOGICAL :: density_full_step, diis_step, do_kpoints, energy_only, exit_inner_loop, &
exit_outer_loop, inner_loop_converged, internal_tblite_density_full_step, &
internal_tblite_mixer, just_energy, outer_loop_converged, tblite_native_mixer
REAL(KIND=dp) :: t1, t2
REAL(KIND=dp), DIMENSION(3) :: res_val_3
TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
@ -410,6 +414,16 @@ CONTAINS
results=results, &
pw_env=pw_env, &
para_env=para_env)
tblite_native_mixer = dft_control%qs_control%xtb_control%do_tblite .AND. &
tb_native_scc_mixer_active(dft_control)
internal_tblite_mixer = (dft_control%qs_control%dftb .AND. &
dft_control%qs_control%dftb_control%tblite_scc_mixer == tblite_scc_mixer_tblite) .OR. &
(dft_control%qs_control%xtb .AND. &
.NOT. dft_control%qs_control%xtb_control%do_tblite .AND. &
dft_control%qs_control%xtb_control%tblite_scc_mixer == tblite_scc_mixer_tblite)
internal_tblite_density_full_step = dft_control%qs_control%xtb .AND. &
.NOT. dft_control%qs_control%xtb_control%do_tblite .AND. &
dft_control%qs_control%xtb_control%tblite_scc_mixer == tblite_scc_mixer_tblite
CALL qs_rho_get(rho, rho_ao_kp=rho_ao_kp)
@ -530,7 +544,29 @@ CONTAINS
CALL tb_get_energy(qs_env, qs_env%tb_tblite, energy)
END IF
CALL qs_scf_density_mixing(scf_env, rho, para_env, diis_step)
density_full_step = diis_step .OR. tblite_native_mixer .OR. internal_tblite_density_full_step
CALL qs_scf_density_mixing(scf_env, rho, para_env, density_full_step)
IF (dft_control%qs_control%xtb_control%do_tblite) THEN
scf_env%iter_delta = MAX(scf_env%iter_delta, &
tb_scf_mixer_error(dft_control, qs_env%tb_tblite, &
scf_control%eps_scf))
END IF
IF (dft_control%qs_control%dftb .OR. &
(dft_control%qs_control%xtb .AND. .NOT. dft_control%qs_control%xtb_control%do_tblite)) THEN
scf_env%iter_delta = MAX(scf_env%iter_delta, &
charge_mixing_scc_error(scf_env%mixing_store, scf_control%eps_scf))
END IF
IF (tblite_native_mixer) THEN
scf_env%iter_param = dft_control%qs_control%xtb_control%tblite_mixer_damping
scf_env%iter_method = "TBLite/Diag"
ELSEIF (internal_tblite_mixer) THEN
scf_env%iter_method = "TBLite/Diag"
IF (dft_control%qs_control%dftb) THEN
scf_env%iter_param = dft_control%qs_control%dftb_control%tblite_mixer_damping
ELSE
scf_env%iter_param = dft_control%qs_control%xtb_control%tblite_mixer_damping
END IF
END IF
t2 = m_walltime()
@ -550,7 +586,7 @@ CONTAINS
! is really the last SCF step
IF (exit_inner_loop) THEN
CALL qs_scf_inner_finalize(scf_env, qs_env, diis_step, output_unit)
CALL qs_scf_inner_finalize(scf_env, qs_env, density_full_step, output_unit)
CALL qs_scf_check_outer_exit(qs_env, scf_env, scf_control, should_stop, &
outer_loop_converged, exit_outer_loop)

23
src/qs_scf_loop_utils.F
View file

@ -62,6 +62,7 @@ MODULE qs_scf_loop_utils
USE scf_control_types, ONLY: scf_control_type,&
smear_type
USE smeagol_interface, ONLY: run_smeagol_emtrans
USE tblite_interface, ONLY: tb_native_scc_mixer_active
#include "./base/base_uses.f90"
IMPLICIT NONE
@ -130,7 +131,9 @@ CONTAINS
CHARACTER(LEN=*), PARAMETER :: routineN = 'qs_scf_new_mos'
INTEGER :: handle, ispin
LOGICAL :: has_unit_metric, skip_diag_sub
LOGICAL :: disable_diis, has_unit_metric, &
skip_diag_sub
REAL(KIND=dp) :: saved_eps_diis
TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_ks, matrix_s
TYPE(dft_control_type), POINTER :: dft_control
TYPE(mo_set_type), DIMENSION(:), POINTER :: mos
@ -149,6 +152,12 @@ CONTAINS
dft_control=dft_control, &
has_unit_metric=has_unit_metric)
scf_env%iter_param = 0.0_dp
disable_diis = dft_control%qs_control%xtb_control%do_tblite .AND. &
tb_native_scc_mixer_active(dft_control)
IF (disable_diis) THEN
saved_eps_diis = scf_control%eps_diis
scf_control%eps_diis = 0.0_dp
END IF
! transfer total_zeff_corr from qs_env to scf_env only if
! correct_el_density_dip is switched on [SGh]
@ -275,6 +284,7 @@ CONTAINS
qs_env%mo_derivs, energy%total, &
matrix_s, energy_only=energy_only, has_unit_metric=has_unit_metric)
END SELECT
IF (disable_diis) scf_control%eps_diis = saved_eps_diis
energy%kTS = 0.0_dp
energy%efermi = 0.0_dp
@ -309,8 +319,8 @@ CONTAINS
CHARACTER(LEN=*), PARAMETER :: routineN = 'qs_scf_new_mos_kp'
INTEGER :: handle, ispin
LOGICAL :: has_unit_metric
REAL(dp) :: diis_error
LOGICAL :: disable_diis, has_unit_metric
REAL(dp) :: diis_error, saved_eps_diis
TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: matrix_ks, matrix_s
TYPE(dft_control_type), POINTER :: dft_control
TYPE(kpoint_type), POINTER :: kpoints
@ -323,6 +333,12 @@ CONTAINS
CALL get_qs_env(qs_env=qs_env, dft_control=dft_control, kpoints=kpoints)
scf_env%iter_param = 0.0_dp
disable_diis = dft_control%qs_control%xtb_control%do_tblite .AND. &
tb_native_scc_mixer_active(dft_control)
IF (disable_diis) THEN
saved_eps_diis = scf_control%eps_diis
scf_control%eps_diis = 0.0_dp
END IF
IF (dft_control%roks) &
CPABORT("KP code: ROKS method not available: ")
@ -385,6 +401,7 @@ CONTAINS
END IF
CALL run_smeagol_emtrans(qs_env, last=.FALSE., iter=scf_env%iter_count, rho_ao_kp=scf_env%p_mix_new)
END SELECT
IF (disable_diis) scf_control%eps_diis = saved_eps_diis
CALL get_qs_env(qs_env=qs_env, energy=energy)
energy%kTS = 0.0_dp

3
src/qs_tddfpt2_stda_utils.F
View file

@ -138,7 +138,8 @@ CONTAINS
ewald_section => section_vals_get_subs_vals(poisson_section, "EWALD")
print_section => section_vals_get_subs_vals(qs_env%input, "PRINT%GRID_INFORMATION")
CALL get_qs_env(qs_env, cell=cell, cell_ref=cell_ref)
CALL read_ewald_section_tb(ewald_env, ewald_section, cell_ref%hmat)
CALL read_ewald_section_tb(ewald_env, ewald_section, cell_ref%hmat, &
cell_periodic=cell%perd)
ALLOCATE (ewald_pw)
CALL ewald_pw_create(ewald_pw, ewald_env, cell, cell_ref, print_section=print_section)
work%ewald_env => ewald_env

28
src/qs_wf_history_types.F
View file

@ -37,7 +37,7 @@ MODULE qs_wf_history_types
PUBLIC :: qs_wf_snapshot_type, &
qs_wf_history_type, qs_wf_history_p_type
PUBLIC :: wfi_retain, wfi_release, wfi_get_snapshot
PUBLIC :: wfi_retain, wfi_release, wfi_clear, wfi_get_snapshot
! **************************************************************************************************
!> \brief represent a past snapshot of the wavefunction.
@ -215,6 +215,32 @@ CONTAINS
NULLIFY (wf_history)
END SUBROUTINE wfi_release
! **************************************************************************************************
!> \brief Clear stored wavefunction snapshots while preserving history settings.
!> \param wf_history the wf_history to clear
! **************************************************************************************************
SUBROUTINE wfi_clear(wf_history)
TYPE(qs_wf_history_type), POINTER :: wf_history
INTEGER :: i
IF (ASSOCIATED(wf_history)) THEN
CPASSERT(wf_history%ref_count > 0)
IF (ASSOCIATED(wf_history%past_states)) THEN
DO i = 1, SIZE(wf_history%past_states)
IF (ASSOCIATED(wf_history%past_states(i)%snapshot)) THEN
CALL wfs_release(wf_history%past_states(i)%snapshot)
DEALLOCATE (wf_history%past_states(i)%snapshot)
NULLIFY (wf_history%past_states(i)%snapshot)
END IF
END DO
END IF
wf_history%snapshot_count = 0
wf_history%last_state_index = 1
END IF
END SUBROUTINE wfi_clear
! **************************************************************************************************
!> \brief returns a snapshot, the first being the latest snapshot
!> \param wf_history the plage where to get the snapshot

2277
src/tblite_interface.F
View file

File diff suppressed because it is too large Load diff

5
src/tblite_types.F
View file

@ -17,6 +17,7 @@ MODULE tblite_types
USE mctc_io, ONLY: structure_type, new
USE tblite_xtb_calculator, ONLY: xtb_calculator
USE tblite_container, ONLY: container_cache
USE tblite_scf_mixer, ONLY: mixer_type
USE tblite_wavefunction_type, ONLY: wavefunction_type
USE tblite_scf_potential, ONLY: potential_type
#endif
@ -66,6 +67,7 @@ MODULE tblite_types
TYPE(container_cache) :: dcache = container_cache()
TYPE(wavefunction_type) :: wfn = wavefunction_type()
TYPE(potential_type) :: pot = potential_type()
CLASS(mixer_type), ALLOCATABLE :: mixer
#endif
END TYPE tblite_type
@ -118,6 +120,9 @@ CONTAINS
CALL dbcsr_deallocate_matrix_set(tb_tblite%quadbra)
IF (ASSOCIATED(tb_tblite%quadket)) &
CALL dbcsr_deallocate_matrix_set(tb_tblite%quadket)
#if defined(__TBLITE)
IF (ALLOCATED(tb_tblite%mixer)) DEALLOCATE (tb_tblite%mixer)
#endif
DEALLOCATE (tb_tblite)
END IF

6
src/xtb_ks_matrix.F
View file

@ -355,7 +355,10 @@ CONTAINS
ELSE
CALL get_qs_env(qs_env=qs_env, scf_env=scf_env)
CALL charge_mixing(scf_env%mixing_method, scf_env%mixing_store, &
charges, para_env, scf_env%iter_count)
charges, para_env, scf_env%iter_count, &
scc_mixer=dft_control%qs_control%xtb_control%tblite_scc_mixer, &
tblite_mixer_damping=dft_control%qs_control%xtb_control%tblite_mixer_damping, &
tblite_mixer_memory=qs_env%scf_control%max_scf)
END IF
DO iatom = 1, natom
@ -472,4 +475,3 @@ CONTAINS
END SUBROUTINE build_gfn1_xtb_ks_matrix
END MODULE xtb_ks_matrix

32
tests/DFTB/regtest-nonscc/TEST_FILES.toml
View file

@ -2,24 +2,25 @@
# the second field tells which test should be run in order to compare with the last available output
# see regtest/TEST_FILES
"ch2o-1.inp" = [{matcher="E_total", tol=1.0E-14, ref=-5.82072731467941}]
"ch2o-2.inp" = [{matcher="E_total", tol=1.0E-14, ref=-5.82159061359821}]
"ch2o-3.inp" = [{matcher="E_total", tol=1.0E-14, ref=-5.81373413468792}]
"ch2o-r.inp" = [{matcher="E_total", tol=1.0E-14, ref=-5.81373413468792}]
"ch2o-2.inp" = [{matcher="E_total", tol=1.0E-14, ref=-5.8215906135489996}]
"ch2o-3.inp" = [{matcher="E_total", tol=1.0E-14, ref=-5.8137341344748501}]
"ch2o-r.inp" = [{matcher="E_total", tol=1.0E-14, ref=-5.8137341344748501}]
"ch2o_force.inp" = [{matcher="M042", tol=1.0E-06, ref=0.0}]
"h2-1.inp" = [{matcher="E_total", tol=1.0E-14, ref=-0.70875565358819}]
"h2-2.inp" = [{matcher="E_total", tol=1.0E-14, ref=-0.70875565358819}]
"h2-3.inp" = [{matcher="E_total", tol=1.0E-14, ref=-0.70875565358819}]
"h2-4.inp" = [{matcher="E_total", tol=3e-14, ref=-0.71042952969308004}]
"h2o-32_1.inp" = [{matcher="E_total", tol=6e-13, ref=-131.08636939008761}]
"h2o-32_2.inp" = [{matcher="E_total", tol=4e-13, ref=-131.07999691054360}]
"h2o-32_3.inp" = [{matcher="E_total", tol=9e-14, ref=-131.07520911566399}]
"h2o-32_4.inp" = [{matcher="E_total", tol=2e-13, ref=-131.07520911521166}]
"h2-4.inp" = [{matcher="E_total", tol=3e-14, ref=-0.71042953396467}]
"h2o-32_1.inp" = [{matcher="E_total", tol=6e-13, ref=-131.08636943050718}]
"h2o-32_2.inp" = [{matcher="E_total", tol=4e-13, ref=-131.07999694042778}]
"h2o-32_3.inp" = [{matcher="E_total", tol=9e-14, ref=-131.07520912214508}]
"h2o-32_4.inp" = [{matcher="E_total", tol=2e-13, ref=-131.07520912214875}]
"MoS.inp" = [{matcher="E_total", tol=1.0E-14, ref=-2.99616182900092}]
"n2.inp" = [{matcher="E_total", tol=1.0E-14, ref=-4.86560729574766}]
"s2.inp" = [{matcher="E_total", tol=1.0E-14, ref=-4.83731808711857}]
"n2.inp" = [{matcher="E_total", tol=1.0E-14, ref=-4.8656072957458099}]
"s2.inp" = [{matcher="E_total", tol=1.0E-14, ref=-4.8373181011770399}]
# atomic properties
"ch2o_atprop.inp" = [{matcher="E_total", tol=1.0E-14, ref=-5.81281420275335}]
"MoS_atprop.inp" = [{matcher="E_total", tol=1.0E-14, ref=-2.99616182900092}]
"h2o-32_atprop.inp" = [{matcher="E_total", tol=6e-13, ref=-131.08636939008761}]
"h2o-32_atprop.inp" = [{matcher="E_total", tol=6e-13, ref=-131.08636943050718}]
#
"co2_1.inp" = [{matcher="E_total", tol=1.0E-14, ref=-8.55586246566686}]
"co2_2.inp" = [{matcher="E_total", tol=1.0E-14, ref=-8.55586246566686}]
@ -27,8 +28,13 @@
#
"si_kp1.inp" = [{matcher="E_total", tol=1.0E-13, ref=-10.06358203475393}]
"si_kp1_kpsym.inp" = [{matcher="E_total", tol=1.0E-13, ref=-10.06358203475393},
{matcher="N_special_kpoints", tol=0.0, ref=32}]
{matcher="N_special_kpoints", tol=0.0, ref=4}]
"si_kp1_kpsym_atomdisp.inp" = [{matcher="E_total", tol=1.0E-13, ref=-10.06358201165233},
{matcher="N_special_kpoints", tol=0.0, ref=12}]
"si_kp1_spglib_backend.inp" = [{matcher="E_total", tol=1.0E-13, ref=-10.06358203475393},
{matcher="N_special_kpoints", tol=0.0, ref=32}]
{matcher="N_special_kpoints", tol=0.0, ref=4}]
"si_kp_stress.inp" = [{matcher="E_total", tol=1.0E-12, ref=-10.05636443824252},
{matcher="N_special_kpoints", tol=0.0, ref=4},
{matcher="M042", tol=1.0E-06, ref=0.0}]
"si_kp2.inp" = []
#EOF

55
tests/DFTB/regtest-nonscc/ch2o_force.inp Normal file
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@ -0,0 +1,55 @@
&GLOBAL
PRINT_LEVEL LOW
PROJECT ch2o_nonscc_force
RUN_TYPE DEBUG
&END GLOBAL
&DEBUG
DEBUG_FORCES T
DEBUG_STRESS_TENSOR F
DX 0.0001
EPS_NO_ERROR_CHECK 1.0e-6
STOP_ON_MISMATCH F
&END DEBUG
#CPQA INCLUDE DFTB/nonscc/ch.spl
#CPQA INCLUDE DFTB/nonscc/hc.spl
#CPQA INCLUDE DFTB/nonscc/co.spl
#CPQA INCLUDE DFTB/nonscc/oc.spl
#CPQA INCLUDE DFTB/nonscc/oh.spl
#CPQA INCLUDE DFTB/nonscc/ho.spl
#CPQA INCLUDE DFTB/nonscc/hh.spl
#CPQA INCLUDE DFTB/nonscc/oo.spl
#CPQA INCLUDE DFTB/nonscc/nonscc_parameter
&FORCE_EVAL
&DFT
&QS
METHOD DFTB
&DFTB
DISPERSION F
ORTHOGONAL_BASIS F
SELF_CONSISTENT F
&PARAMETER
PARAM_FILE_NAME nonscc_parameter
PARAM_FILE_PATH DFTB/nonscc
UFF_FORCE_FIELD ../uff_table
&END PARAMETER
&END DFTB
&END QS
&SCF
SCF_GUESS NONE
&END SCF
&END DFT
&SUBSYS
&CELL
ABC 20.0 20.0 20.0
PERIODIC NONE
&END CELL
&COORD
O 0.051368 0.000000 0.000000
C 1.278612 0.000000 0.000000
H 1.870460 0.939607 0.000000
H 1.870460 -0.939607 0.000000
&END COORD
&END SUBSYS
&END FORCE_EVAL

62
tests/DFTB/regtest-nonscc/si_kp1_kpsym_atomdisp.inp Normal file
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@ -0,0 +1,62 @@
@SET NREP 1
&FORCE_EVAL
STRESS_TENSOR ANALYTICAL
&DFT
&KPOINTS
EPS_SYMMETRY 1.e-8
FULL_GRID OFF
PARALLEL_GROUP_SIZE -1
SCHEME MONKHORST-PACK 4 4 4
SYMMETRY ON
VERBOSE T
&END KPOINTS
&QS
EXTRAPOLATION USE_GUESS
METHOD DFTB
&DFTB
DISPERSION T
ORTHOGONAL_BASIS F
SELF_CONSISTENT F
&PARAMETER
PARAM_FILE_NAME nonscc_parameter
PARAM_FILE_PATH DFTB/nonscc
SK_FILE Si Si sisi-d
UFF_FORCE_FIELD ../uff_table
&END PARAMETER
&END DFTB
&END QS
&SCF
SCF_GUESS NONE
&MIXING
ALPHA 1.
METHOD DIRECT_P_MIXING
&END MIXING
&END SCF
&END DFT
&SUBSYS
&CELL
ABC 5.431 5.431 5.431
MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP}
&END CELL
&COORD
SCALED
Si 0.000050 0.000000 0.000000
Si 0.500000 0.500000 0.000000
Si 0.500000 0.000000 0.500000
Si 0.000000 0.500000 0.500000
Si 0.250000 0.250000 0.250000
Si 0.250000 0.750000 0.750000
Si 0.750000 0.250000 0.750000
Si 0.750000 0.750000 0.250000
&END COORD
&TOPOLOGY
MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP}
&END TOPOLOGY
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
PRINT_LEVEL HIGH
PROJECT Si_kpsym_atomdisp
RUN_TYPE ENERGY
&END GLOBAL

71
tests/DFTB/regtest-nonscc/si_kp_stress.inp Normal file
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@ -0,0 +1,71 @@
@SET NREP 1
&FORCE_EVAL
STRESS_TENSOR ANALYTICAL
&DFT
&KPOINTS
EPS_SYMMETRY 1.e-8
FULL_GRID OFF
PARALLEL_GROUP_SIZE -1
SCHEME MONKHORST-PACK 2 2 2
SYMMETRY ON
VERBOSE T
&END KPOINTS
&QS
EXTRAPOLATION USE_GUESS
METHOD DFTB
&DFTB
DISPERSION T
ORTHOGONAL_BASIS F
SELF_CONSISTENT F
&PARAMETER
PARAM_FILE_NAME nonscc_parameter
PARAM_FILE_PATH DFTB/nonscc
SK_FILE Si Si sisi-d
UFF_FORCE_FIELD ../uff_table
&END PARAMETER
&END DFTB
&END QS
&SCF
SCF_GUESS NONE
&MIXING
ALPHA 1.0
METHOD DIRECT_P_MIXING
&END MIXING
&END SCF
&END DFT
&SUBSYS
&CELL
ABC 5.431 5.431 5.431
MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP}
&END CELL
&COORD
SCALED
Si 0.000000 0.000000 0.000000
Si 0.500000 0.500000 0.000000
Si 0.500000 0.000000 0.500000
Si 0.000000 0.500000 0.500000
Si 0.250000 0.250000 0.250000
Si 0.250000 0.750000 0.750000
Si 0.750000 0.250000 0.750000
Si 0.750000 0.750000 0.250000
&END COORD
&TOPOLOGY
MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP}
&END TOPOLOGY
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
PRINT_LEVEL LOW
PROJECT Si_nonscc_kp_stress
RUN_TYPE DEBUG
&END GLOBAL
&DEBUG
DEBUG_FORCES F
DEBUG_STRESS_TENSOR T
DX 0.0001
EPS_NO_ERROR_CHECK 1.0e-6
MAX_RELATIVE_ERROR 0.5
STOP_ON_MISMATCH F
&END DEBUG

6
tests/DFTB/regtest-scc-2/TEST_FILES.toml
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@ -4,6 +4,12 @@
"base1.inp" = [{matcher="E_total", tol=5e-12, ref=-4.08612338013299}]
"base2.inp" = [{matcher="E_total", tol=5e-12, ref=-4.08612338013299}]
"base3.inp" = [{matcher="E_total", tol=5e-12, ref=-4.08520460432732}]
"dftb3_h2o_force.inp" = [{matcher="M042", tol=1.0E-6, ref=0.0}]
"dftb3_h2o_gamma_stress.inp" = [{matcher="M042", tol=1.0E-6, ref=0.0}]
"dftb3_h2o_kp_force.inp" = [{matcher="N_special_kpoints", tol=0.0, ref=4},
{matcher="M042", tol=1.0E-6, ref=0.0}]
"dftb3_h2o_kp_stress.inp" = [{matcher="N_special_kpoints", tol=0.0, ref=4},
{matcher="M042", tol=1.0E-6, ref=0.0}]
"str1.inp" = [{matcher="E_total", tol=5e-12, ref=-4.08612900850098}]
"str2.inp" = [{matcher="E_total", tol=5e-12, ref=-32.67545045484238}]
"str3.inp" = [{matcher="E_total", tol=5e-12, ref=-4.08521609759106}]

68
tests/DFTB/regtest-scc-2/dftb3_h2o_force.inp Normal file
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@ -0,0 +1,68 @@
&GLOBAL
PRINT_LEVEL LOW
PROJECT dftb3_h2o_force
RUN_TYPE DEBUG
&END GLOBAL
&DEBUG
DEBUG_FORCES T
DEBUG_STRESS_TENSOR F
DX 1.0e-4
EPS_NO_ERROR_CHECK 1.0e-6
STOP_ON_MISMATCH F
&END DEBUG
#CPQA INCLUDE DFTB/scc/scc_parameter
#CPQA INCLUDE DFTB/scc/oo.spl
#CPQA INCLUDE DFTB/scc/oh.spl
#CPQA INCLUDE DFTB/scc/ho.spl
#CPQA INCLUDE DFTB/scc/hh.spl
&FORCE_EVAL
&DFT
&QS
METHOD DFTB
&DFTB
DIAGONAL_DFTB3 T
DISPERSION F
DO_EWALD F
HB_SR_GAMMA T
SELF_CONSISTENT T
&PARAMETER
HB_SR_PARAM 4.0
PARAM_FILE_NAME scc_parameter
PARAM_FILE_PATH DFTB/scc
&END PARAMETER
&END DFTB
&END QS
&SCF
EPS_SCF 1.0e-10
MAX_SCF 500
SCF_GUESS ATOMIC
&MIXING
ALPHA 0.2
METHOD DIRECT_P_MIXING
&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
H 0.758602 0.000000 0.504284
H -0.758602 0.000000 0.504284
&END COORD
&KIND O
DFTB3_PARAM -0.14
&END KIND
&KIND H
DFTB3_PARAM -0.05
&END KIND
&END SUBSYS
&END FORCE_EVAL

79
tests/DFTB/regtest-scc-2/dftb3_h2o_gamma_stress.inp Normal file
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@ -0,0 +1,79 @@
&GLOBAL
PRINT_LEVEL LOW
PROJECT dftb3_h2o_gamma_stress
RUN_TYPE DEBUG
&END GLOBAL
&DEBUG
DEBUG_FORCES F
DEBUG_STRESS_TENSOR T
DX 1.0e-4
EPS_NO_ERROR_CHECK 1.0e-6
MAX_RELATIVE_ERROR 0.5
STOP_ON_MISMATCH F
&END DEBUG
#CPQA INCLUDE DFTB/scc/scc_parameter
#CPQA INCLUDE DFTB/scc/oo.spl
#CPQA INCLUDE DFTB/scc/oh.spl
#CPQA INCLUDE DFTB/scc/ho.spl
#CPQA INCLUDE DFTB/scc/hh.spl
&FORCE_EVAL
STRESS_TENSOR ANALYTICAL
&DFT
&POISSON
PERIODIC XYZ
POISSON_SOLVER PERIODIC
&EWALD
ALPHA 0.35
EWALD_TYPE SPME
GMAX 25
&END EWALD
&END POISSON
&QS
METHOD DFTB
&DFTB
DIAGONAL_DFTB3 T
DISPERSION F
DO_EWALD T
HB_SR_GAMMA T
SELF_CONSISTENT T
&PARAMETER
HB_SR_PARAM 4.0
PARAM_FILE_NAME scc_parameter
PARAM_FILE_PATH DFTB/scc
&END PARAMETER
&END DFTB
&END QS
&SCF
EPS_SCF 1.0e-10
MAX_SCF 500
SCF_GUESS ATOMIC
&MIXING
ALPHA 0.2
METHOD DIRECT_P_MIXING
&END MIXING
&PRINT
&RESTART OFF
&END RESTART
&END PRINT
&END SCF
&END DFT
&SUBSYS
&CELL
ABC 4.0 4.0 4.0
PERIODIC XYZ
&END CELL
&COORD
O 0.000000 0.000000 0.000000
H 0.758602 0.000000 0.504284
H -0.758602 0.000000 0.504284
&END COORD
&KIND O
DFTB3_PARAM -0.14
&END KIND
&KIND H
DFTB3_PARAM -0.05
&END KIND
&END SUBSYS
&END FORCE_EVAL

83
tests/DFTB/regtest-scc-2/dftb3_h2o_kp_force.inp Normal file
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@ -0,0 +1,83 @@
&GLOBAL
PRINT_LEVEL LOW
PROJECT dftb3_h2o_kp_force
RUN_TYPE DEBUG
&END GLOBAL
&DEBUG
DEBUG_FORCES T
DEBUG_STRESS_TENSOR F
DX 1.0e-4
EPS_NO_ERROR_CHECK 1.0e-6
STOP_ON_MISMATCH F
&END DEBUG
#CPQA INCLUDE DFTB/scc/scc_parameter
#CPQA INCLUDE DFTB/scc/oo.spl
#CPQA INCLUDE DFTB/scc/oh.spl
#CPQA INCLUDE DFTB/scc/ho.spl
#CPQA INCLUDE DFTB/scc/hh.spl
&FORCE_EVAL
&DFT
&KPOINTS
FULL_GRID OFF
SCHEME MONKHORST-PACK 2 2 2
SYMMETRY ON
VERBOSE T
&END KPOINTS
&POISSON
PERIODIC XYZ
POISSON_SOLVER PERIODIC
&EWALD
ALPHA 0.35
EWALD_TYPE SPME
GMAX 25
&END EWALD
&END POISSON
&QS
METHOD DFTB
&DFTB
DIAGONAL_DFTB3 T
DISPERSION F
DO_EWALD T
HB_SR_GAMMA T
SELF_CONSISTENT T
&PARAMETER
HB_SR_PARAM 4.0
PARAM_FILE_NAME scc_parameter
PARAM_FILE_PATH DFTB/scc
&END PARAMETER
&END DFTB
&END QS
&SCF
EPS_SCF 1.0e-10
MAX_SCF 500
SCF_GUESS ATOMIC
&MIXING
ALPHA 0.2
METHOD DIRECT_P_MIXING
&END MIXING
&PRINT
&RESTART OFF
&END RESTART
&END PRINT
&END SCF
&END DFT
&SUBSYS
&CELL
ABC 4.0 4.0 4.0
PERIODIC XYZ
&END CELL
&COORD
O 0.000000 0.000000 0.000000
H 0.758602 0.000000 0.504284
H -0.758602 0.000000 0.504284
&END COORD
&KIND O
DFTB3_PARAM -0.14
&END KIND
&KIND H
DFTB3_PARAM -0.05
&END KIND
&END SUBSYS
&END FORCE_EVAL

85
tests/DFTB/regtest-scc-2/dftb3_h2o_kp_stress.inp Normal file
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@ -0,0 +1,85 @@
&GLOBAL
PRINT_LEVEL LOW
PROJECT dftb3_h2o_kp_stress
RUN_TYPE DEBUG
&END GLOBAL
&DEBUG
DEBUG_FORCES F
DEBUG_STRESS_TENSOR T
DX 1.0e-4
EPS_NO_ERROR_CHECK 1.0e-6
MAX_RELATIVE_ERROR 0.5
STOP_ON_MISMATCH F
&END DEBUG
#CPQA INCLUDE DFTB/scc/scc_parameter
#CPQA INCLUDE DFTB/scc/oo.spl
#CPQA INCLUDE DFTB/scc/oh.spl
#CPQA INCLUDE DFTB/scc/ho.spl
#CPQA INCLUDE DFTB/scc/hh.spl
&FORCE_EVAL
STRESS_TENSOR ANALYTICAL
&DFT
&KPOINTS
FULL_GRID OFF
SCHEME MONKHORST-PACK 2 2 2
SYMMETRY ON
VERBOSE T
&END KPOINTS
&POISSON
PERIODIC XYZ
POISSON_SOLVER PERIODIC
&EWALD
ALPHA 0.35
EWALD_TYPE SPME
GMAX 25
&END EWALD
&END POISSON
&QS
METHOD DFTB
&DFTB
DIAGONAL_DFTB3 T
DISPERSION F
DO_EWALD T
HB_SR_GAMMA T
SELF_CONSISTENT T
&PARAMETER
HB_SR_PARAM 4.0
PARAM_FILE_NAME scc_parameter
PARAM_FILE_PATH DFTB/scc
&END PARAMETER
&END DFTB
&END QS
&SCF
EPS_SCF 1.0e-10
MAX_SCF 500
SCF_GUESS ATOMIC
&MIXING
ALPHA 0.2
METHOD DIRECT_P_MIXING
&END MIXING
&PRINT
&RESTART OFF
&END RESTART
&END PRINT
&END SCF
&END DFT
&SUBSYS
&CELL
ABC 4.0 4.0 4.0
PERIODIC XYZ
&END CELL
&COORD
O 0.000000 0.000000 0.000000
H 0.758602 0.000000 0.504284
H -0.758602 0.000000 0.504284
&END COORD
&KIND O
DFTB3_PARAM -0.14
&END KIND
&KIND H
DFTB3_PARAM -0.05
&END KIND
&END SUBSYS
&END FORCE_EVAL

40
tests/DFTB/regtest-scc/TEST_FILES.toml
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@ -1,41 +1,43 @@
# runs are executed in the same order as in this file
# the second field tells which test should be run in order to compare with the last available output
# see regtest/TEST_FILES
"ch2o-1.inp" = [{matcher="E_total", tol=1.0E-14, ref=-5.76250962732554}]
"ch2o-1.inp" = [{matcher="E_total", tol=1.0E-14, ref=-5.7625096274801404}]
"ch2o_tblite_mixer.inp" = [{matcher="E_total", tol=1.0E-09, ref=-5.75878702944325}]
# not yet implemented
# isolated system..
"ch2o-2.inp" = [{matcher="E_total", tol=1.0E-14, ref=-5.75087368892706}]
"ch2o-3.inp" = [{matcher="E_total", tol=1.0E-14, ref=-5.75463060809440}]
"ch2o-3.inp" = [{matcher="E_total", tol=1.0E-14, ref=-5.7546306080948604}]
"H+.inp" = [{matcher="E_total", tol=1.0E-14, ref=0.23499952945092}]
"ch2o-4.inp" = [{matcher="E_total", tol=3e-14, ref=-5.75087391612954}]
"ch2o-5.inp" = [{matcher="E_total", tol=6e-14, ref=-5.75463073168421}]
"ch2o-5.inp" = [{matcher="E_total", tol=6e-14, ref=-5.7546307316870697}]
"ch2o.inp" = [{matcher="E_total", tol=1.0E-14, ref=-5.75087391754637}]
"ch2o-r.inp" = [{matcher="E_total", tol=1.0E-14, ref=-5.75087391754637}]
"ch2o-p.inp" = [{matcher="E_total", tol=1.0E-14, ref=-5.75087391754637}]
"ch2o_force.inp" = [{matcher="M042", tol=1.0E-06, ref=0.0}]
"co.inp" = [{matcher="E_total", tol=1.0E-14, ref=-5.04980895105760}]
"h2o-1.inp" = [{matcher="E_total", tol=4e-09, ref=-130.55701170331295}]
"h2o-2.inp" = [{matcher="E_total", tol=3e-09, ref=-130.54671457542995}]
"h2o-3.inp" = [{matcher="E_total", tol=1e-08, ref=-130.54250004205457}]
"h2o-4.inp" = [{matcher="E_total", tol=3e-09, ref=-130.55701202522684}]
"h2o-2.inp" = [{matcher="E_total", tol=3e-09, ref=-130.54671568595433}]
"h2o-3.inp" = [{matcher="E_total", tol=1e-08, ref=-130.54245923459086}]
"h2o-4.inp" = [{matcher="E_total", tol=3e-09, ref=-130.55701254220213}]
"h2o.inp" = [{matcher="E_total", tol=4e-09, ref=-130.41378146312945}]
"h2o_hb_corr.inp" = [{matcher="E_total", tol=1.0E-14, ref=-12.22019537999129}]
"ch2o-ot1.inp" = [{matcher="E_total", tol=2e-14, ref=-5.7581776065727297}]
"ch2o-ot2.inp" = [{matcher="E_total", tol=1.0E-14, ref=-5.75313936188209}]
"ch2o-ot3.inp" = [{matcher="E_total", tol=1.0E-14, ref=-5.74238713882779}]
"ch2o-ot4.inp" = [{matcher="E_total", tol=1.0E-14, ref=-5.71482283252281}]
"ch2o-ot6.inp" = [{matcher="E_total", tol=1.0E-14, ref=-5.75734496336594}]
"ch2o-ot6.inp" = [{matcher="E_total", tol=1.0E-14, ref=-5.7573449633658802}]
# bug fix for neighborlists
"h2o-5.inp" = [{matcher="E_total", tol=4e-09, ref=-130.55701170331295}]
# first check for LSD
"test-lsd.inp" = [{matcher="E_total", tol=4e-14, ref=-5.75878702495205}]
# atomic properties
"fa_atprop.inp" = [{matcher="E_total", tol=1.0E-14, ref=-5.75463073188988}]
"fa_atprop.inp" = [{matcher="E_total", tol=1.0E-14, ref=-5.7546307318903498}]
"fa2_atprop.inp" = [{matcher="E_total", tol=1.0E-14, ref=-5.75087391754637}]
"h2o_atprop.inp" = [{matcher="E_total", tol=5e-09, ref=-130.55609410509899}]
"h2o_atprop.inp" = [{matcher="E_total", tol=5e-09, ref=-130.55609077057122}]
# MD properties
"h2o_md.inp" = [{matcher="E_total", tol=5e-09, ref=-130.43511524831297}]
"h2o_md.inp" = [{matcher="E_total", tol=5e-09, ref=-130.43512095384048}]
# Ehrenfest and RTP
"h2o_emd.inp" = [{matcher="E_total", tol=1.0E-11, ref=-4.06522754240490}]
"h2o_emd.inp" = [{matcher="E_total", tol=1.0E-11, ref=-4.0652275476139899}]
"h2o_rtp.inp" = [{matcher="E_total", tol=1.0E-14, ref=-4.06552855730937}]
"c2h2_emd_mix.inp" = [{matcher="E_total", tol=5e-11, ref=-3.91584441819893}]
# HB correction parameter
@ -44,17 +46,27 @@
# Dispersion
"h2o_disp1.inp" = [{matcher="E_total", tol=4e-09, ref=-130.41378146312945}]
"h2o_disp2.inp" = [{matcher="E_total", tol=4e-09, ref=-130.75835628011220}]
"h2o_disp3.inp" = [{matcher="E_total", tol=3e-09, ref=-130.76542980403056}]
"h2o_disp3.inp" = [{matcher="E_total", tol=3e-09, ref=-130.76542890762238}]
# DFTB3
"h2o-6.inp" = [{matcher="E_total", tol=4e-09, ref=-131.25337238175840}]
"h2o-7.inp" = [{matcher="E_total", tol=2e-08, ref=-131.26536755467674}]
# Properties stress
"h2o-atprop1.inp" = [{matcher="E_total", tol=4e-09, ref=-130.77763673429416}]
"h2o-atprop1.inp" = [{matcher="E_total", tol=4e-09, ref=-130.77766397611819}]
"h2o-atprop2.inp" = [{matcher="E_total", tol=2e-08, ref=-131.68099550861825}]
"h2o-atprop3.inp" = [{matcher="E_total", tol=2e-08, ref=-131.33465894123017}]
#
"c_kp1.inp" = [{matcher="E_total", tol=1.0E-14, ref=-13.76936385283589}]
"c_kp1_kpsym.inp" = [{matcher="E_total", tol=1.0E-14, ref=-13.76936385283589},
{matcher="N_special_kpoints", tol=0.0, ref=32}]
{matcher="N_special_kpoints", tol=0.0, ref=4}]
"c_kp1_spglib_backend.inp" = [{matcher="E_total", tol=1.0E-14, ref=-13.76936385283589},
{matcher="N_special_kpoints", tol=0.0, ref=4}]
"c_kp1_kpsym_debug_stress.inp" = [{matcher="E_total", tol=1.0E-12, ref=-13.76936385283589},
{matcher="N_special_kpoints", tol=0.0, ref=32},
{matcher="M042", tol=1.0E-5, ref=0.0}]
"c_kp2.inp" = [{matcher="E_total", tol=7e-14, ref=-13.76786045921772}]
"c_kp2_stress.inp" = [{matcher="E_total", tol=1.0E-12, ref=-13.76771748328116},
{matcher="M042", tol=2.0E-06, ref=0.0000000}]
"zns_kp2_stress.inp" = [{matcher="E_total", tol=1.0E-12, ref=-27.54559977921195},
{matcher="N_special_kpoints", tol=0.0, ref=4},
{matcher="M042", tol=2.0E-06, ref=0.0000000}]
#EOF

3
tests/DFTB/regtest-scc/c_kp1_kpsym.inp
View file

@ -10,6 +10,8 @@
VERBOSE T
&END KPOINTS
&POISSON
PERIODIC XYZ
POISSON_SOLVER PERIODIC
&EWALD
ALPHA 0.35
EWALD_TYPE SPME
@ -22,7 +24,6 @@
&DFTB
DIAGONAL_DFTB3 F
DISPERSION T
DO_EWALD T
HB_SR_GAMMA F
SELF_CONSISTENT T
&PARAMETER

76
tests/DFTB/regtest-scc/c_kp1_kpsym_debug_stress.inp Normal file
View file

@ -0,0 +1,76 @@
@SET NREP 1
&FORCE_EVAL
STRESS_TENSOR DIAGONAL_ANALYTICAL
&DFT
&KPOINTS
EPS_SYMMETRY 1.e-8
FULL_GRID OFF
SCHEME MONKHORST-PACK 4 4 4
SYMMETRY ON
VERBOSE T
&END KPOINTS
&POISSON
PERIODIC XYZ
POISSON_SOLVER PERIODIC
&EWALD
ALPHA 0.35
EWALD_TYPE SPME
GMAX 25
&END EWALD
&END POISSON
&QS
EXTRAPOLATION USE_GUESS
METHOD DFTB
&DFTB
DIAGONAL_DFTB3 F
DISPERSION T
HB_SR_GAMMA F
SELF_CONSISTENT T
&PARAMETER
PARAM_FILE_PATH ./DFTB/scc
SK_FILE C C cc.spl
UFF_FORCE_FIELD ../uff_table
&END PARAMETER
&END DFTB
&END QS
&SCF
EPS_SCF 1.0e-8
SCF_GUESS ATOMIC
&MIXING
ALPHA 0.35
METHOD DIRECT_P_MIXING
&END MIXING
&END SCF
&END DFT
&SUBSYS
&CELL
ABC 3.56683 3.56683 3.56683
MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP}
&END CELL
&COORD
SCALED
C 0.000000 0.000000 0.000000
C 0.500000 0.500000 0.000000
C 0.500000 0.000000 0.500000
C 0.000000 0.500000 0.500000
C 0.250000 0.250000 0.250000
C 0.250000 0.750000 0.750000
C 0.750000 0.250000 0.750000
C 0.750000 0.750000 0.250000
&END COORD
&TOPOLOGY
MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP}
&END TOPOLOGY
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
PRINT_LEVEL LOW
PROJECT C_kpsym_debug
RUN_TYPE DEBUG
&END GLOBAL
&DEBUG
DEBUG_FORCES F
DEBUG_STRESS_TENSOR T
&END DEBUG

72
tests/DFTB/regtest-scc/c_kp1_spglib_backend.inp Normal file
View file

@ -0,0 +1,72 @@
@SET NREP 1
&FORCE_EVAL
STRESS_TENSOR ANALYTICAL
&DFT
&KPOINTS
EPS_SYMMETRY 1.e-8
FULL_GRID OFF
SCHEME MONKHORST-PACK 4 4 4
SYMMETRY ON
SYMMETRY_BACKEND SPGLIB
VERBOSE T
&END KPOINTS
&POISSON
PERIODIC XYZ
POISSON_SOLVER PERIODIC
&EWALD
ALPHA 0.35
EWALD_TYPE SPME
GMAX 25
&END EWALD
&END POISSON
&QS
EXTRAPOLATION USE_GUESS
METHOD DFTB
&DFTB
DIAGONAL_DFTB3 F
DISPERSION T
HB_SR_GAMMA F
SELF_CONSISTENT T
&PARAMETER
PARAM_FILE_PATH ./DFTB/scc
SK_FILE C C cc.spl
UFF_FORCE_FIELD ../uff_table
&END PARAMETER
&END DFTB
&END QS
&SCF
EPS_SCF 1.0e-8
SCF_GUESS ATOMIC
&MIXING
ALPHA 0.35
METHOD DIRECT_P_MIXING
&END MIXING
&END SCF
&END DFT
&SUBSYS
&CELL
ABC 3.56683 3.56683 3.56683
MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP}
&END CELL
&COORD
SCALED
C 0.000000 0.000000 0.000000
C 0.500000 0.500000 0.000000
C 0.500000 0.000000 0.500000
C 0.000000 0.500000 0.500000
C 0.250000 0.250000 0.250000
C 0.250000 0.750000 0.750000
C 0.750000 0.250000 0.750000
C 0.750000 0.750000 0.250000
&END COORD
&TOPOLOGY
MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP}
&END TOPOLOGY
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
PRINT_LEVEL LOW
PROJECT C_spglib_backend
RUN_TYPE ENERGY
&END GLOBAL

85
tests/DFTB/regtest-scc/c_kp2_stress.inp Normal file
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@ -0,0 +1,85 @@
@SET NREP 1
&FORCE_EVAL
STRESS_TENSOR ANALYTICAL
&DFT
&KPOINTS
EPS_GEO 1.e-8
FULL_GRID ON
SCHEME MONKHORST-PACK 2 2 2
SYMMETRY ON
VERBOSE F
&END KPOINTS
&POISSON
PERIODIC XYZ
POISSON_SOLVER PERIODIC
&EWALD
ALPHA 0.35
EWALD_TYPE SPME
GMAX 25
&END EWALD
&END POISSON
&QS
EXTRAPOLATION USE_GUESS
METHOD DFTB
&DFTB
DIAGONAL_DFTB3 F
DISPERSION T
HB_SR_GAMMA F
SCC_MIXER CP2K
SELF_CONSISTENT T
&PARAMETER
PARAM_FILE_PATH ./DFTB/scc
SK_FILE C C cc.spl
UFF_FORCE_FIELD ../uff_table
&END PARAMETER
&END DFTB
&END QS
&SCF
EPS_SCF 1.0e-10
MAX_SCF 500
SCF_GUESS ATOMIC
&MIXING
ALPHA 0.50
METHOD BROYDEN_MIXING
NBUFFER 8
&END MIXING
&PRINT
&RESTART OFF
&END RESTART
&END PRINT
&END SCF
&END DFT
&SUBSYS
&CELL
ABC 3.56683 3.56683 3.56683
MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP}
&END CELL
&COORD
SCALED
C 0.000000 0.000000 0.000000
C 0.502000 0.502000 0.002000
C 0.500000 0.000000 0.500000
C 0.000000 0.500000 0.500000
C 0.250000 0.250000 0.250000
C 0.250000 0.750000 0.750000
C 0.750000 0.250000 0.750000
C 0.750000 0.750000 0.250000
&END COORD
&TOPOLOGY
MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP}
&END TOPOLOGY
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
PRINT_LEVEL LOW
PROJECT C
RUN_TYPE DEBUG
&END GLOBAL
&DEBUG
DEBUG_FORCES F
DEBUG_STRESS_TENSOR T
DX 1.0e-4
STOP_ON_MISMATCH F
&END DEBUG

67
tests/DFTB/regtest-scc/ch2o_force.inp Normal file
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@ -0,0 +1,67 @@
&GLOBAL
PRINT_LEVEL LOW
PROJECT CH2O_dftb_force
RUN_TYPE DEBUG
&END GLOBAL
&DEBUG
DEBUG_FORCES T
DEBUG_STRESS_TENSOR F
DX 1.0e-4
EPS_NO_ERROR_CHECK 1.0e-5
&END DEBUG
#CPQA INCLUDE DFTB/scc/scc_parameter
#CPQA INCLUDE ../uff_table
#CPQA INCLUDE DFTB/scc/oo.spl
#CPQA INCLUDE DFTB/scc/oc.spl
#CPQA INCLUDE DFTB/scc/oh.spl
#CPQA INCLUDE DFTB/scc/co.spl
#CPQA INCLUDE DFTB/scc/cc.spl
#CPQA INCLUDE DFTB/scc/ch.spl
#CPQA INCLUDE DFTB/scc/ho.spl
#CPQA INCLUDE DFTB/scc/hc.spl
#CPQA INCLUDE DFTB/scc/hh.spl
&FORCE_EVAL
&DFT
&QS
METHOD DFTB
&DFTB
DISPERSION T
DO_EWALD F
ORTHOGONAL_BASIS F
SELF_CONSISTENT T
&PARAMETER
PARAM_FILE_NAME scc_parameter
PARAM_FILE_PATH DFTB/scc
UFF_FORCE_FIELD ../uff_table
&END PARAMETER
&END DFTB
&END QS
&SCF
EPS_SCF 1.0e-9
MAX_SCF 1000
SCF_GUESS ATOMIC
&MIXING
ALPHA 0.05
METHOD DIRECT_P_MIXING
&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 0.051368 0.000000 0.000000
C 1.278612 0.000000 0.000000
H 1.870460 0.939607 0.000000
H 1.870460 -0.939607 0.000000
&END COORD
&END SUBSYS
&END FORCE_EVAL

51
tests/DFTB/regtest-scc/ch2o_tblite_mixer.inp Normal file
View file

@ -0,0 +1,51 @@
&GLOBAL
PRINT_LEVEL LOW
PROJECT ch2o_tblite_mixer
RUN_TYPE ENERGY_FORCE
&END GLOBAL
#CPQA INCLUDE DFTB/scc/scc_parameter
#CPQA INCLUDE DFTB/scc/oo.spl
#CPQA INCLUDE DFTB/scc/oc.spl
#CPQA INCLUDE DFTB/scc/oh.spl
#CPQA INCLUDE DFTB/scc/co.spl
#CPQA INCLUDE DFTB/scc/cc.spl
#CPQA INCLUDE DFTB/scc/ch.spl
#CPQA INCLUDE DFTB/scc/ho.spl
#CPQA INCLUDE DFTB/scc/hc.spl
#CPQA INCLUDE DFTB/scc/hh.spl
&FORCE_EVAL
&DFT
&QS
METHOD DFTB
&DFTB
DISPERSION F
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
&END DFTB
&END QS
&SCF
EPS_SCF 1.0E-10
MAX_SCF 500
SCF_GUESS CORE
&END SCF
&END DFT
&SUBSYS
&CELL
ABC 20.0 20.0 20.0
PERIODIC NONE
&END CELL
&COORD
O 0.051368 0.000000 0.000000
C 1.278612 0.000000 0.000000
H 1.870460 0.939607 0.000000
H 1.870460 -0.939607 0.000000
&END COORD
&END SUBSYS
&END FORCE_EVAL

81
tests/DFTB/regtest-scc/zns_kp2_stress.inp Normal file
View file

@ -0,0 +1,81 @@
&GLOBAL
PRINT_LEVEL LOW
PROJECT ZnS
RUN_TYPE DEBUG
&END GLOBAL
&DEBUG
DEBUG_FORCES F
DEBUG_STRESS_TENSOR T
DX 1.0e-4
STOP_ON_MISMATCH F
&END DEBUG
&FORCE_EVAL
STRESS_TENSOR ANALYTICAL
&DFT
&KPOINTS
EPS_GEO 1.e-8
FULL_GRID OFF
SCHEME MONKHORST-PACK 2 2 2
SYMMETRY ON
VERBOSE T
&END KPOINTS
&POISSON
PERIODIC XYZ
POISSON_SOLVER PERIODIC
&EWALD
ALPHA 0.35
EWALD_TYPE SPME
GMAX 25
&END EWALD
&END POISSON
&QS
EXTRAPOLATION USE_GUESS
METHOD DFTB
&DFTB
DISPERSION F
ORTHOGONAL_BASIS F
SCC_MIXER CP2K
SELF_CONSISTENT T
&PARAMETER
PARAM_FILE_NAME scc_parameter
PARAM_FILE_PATH ./DFTB/scc
SK_FILE Zn Zn znzn.spl
SK_FILE Zn S zns.spl
SK_FILE S Zn szn.spl
SK_FILE S S ss.spl
&END PARAMETER
&END DFTB
&END QS
&SCF
EPS_SCF 1.0e-10
MAX_SCF 500
SCF_GUESS ATOMIC
&MIXING
ALPHA 0.2
METHOD DIRECT_P_MIXING
&END MIXING
&PRINT
&RESTART OFF
&END RESTART
&END PRINT
&END SCF
&END DFT
&SUBSYS
&CELL
ABC 5.409 5.409 5.409
&END CELL
&COORD
SCALED
Zn 0.000000 0.000000 0.000000
Zn 0.000000 0.500000 0.500000
Zn 0.500000 0.000000 0.500000
Zn 0.500000 0.500000 0.000000
S 0.255000 0.250000 0.250000
S 0.250000 0.750000 0.750000
S 0.750000 0.250000 0.750000
S 0.750000 0.750000 0.250000
&END COORD
&END SUBSYS
&END FORCE_EVAL

8
tests/DFTB/regtest-vdw/TEST_FILES.toml
View file

@ -1,8 +1,8 @@
# runs are executed in the same order as in this file
# the second field tells which test should be run in order to compare with the last available output
# see regtest/TEST_FILES
"tb_uff.inp" = [{matcher="E_total", tol=1.0E-14, ref=-5.75463073188988}]
"tb_d3.inp" = [{matcher="E_total", tol=1.0E-14, ref=-5.76288772623661}]
"tb_d3bj.inp" = [{matcher="E_total", tol=1.0E-14, ref=-5.76508211988679}]
"tb_d2.inp" = [{matcher="E_total", tol=1.0E-14, ref=-5.85163052938608}]
"tb_uff.inp" = [{matcher="E_total", tol=1.0E-14, ref=-5.75463073189035}]
"tb_d3.inp" = [{matcher="E_total", tol=1.0E-14, ref=-5.76288772639609}]
"tb_d3bj.inp" = [{matcher="E_total", tol=1.0E-14, ref=-5.76508212004095}]
"tb_d2.inp" = [{matcher="E_total", tol=1.0E-14, ref=-5.85163052938979}]
#EOF

2
tests/QS/regtest-dft-vdw-corr-1/TEST_FILES.toml
View file

@ -14,5 +14,5 @@
"dftd3_t3.inp" = [{matcher="M033", tol=1.0E-14, ref=-0.00021588485204}]
#
"dftd3src1.inp" = [{matcher="M033", tol=1.0E-14, ref=-0.02610167828267}]
"dftd3src2.inp" = [{matcher="M033", tol=1.0E-12, ref=-0.01190472610032}]
"dftd3src2.inp" = [{matcher="M033", tol=1.0E-12, ref=-0.01190472345638}]
#EOF

6
tests/QS/regtest-dm-ls-scf-1/TEST_FILES.toml
View file

@ -12,7 +12,7 @@
"H2-big-12.inp" = [{matcher="M011", tol=2e-13, ref=-27.808422055041142}]
"H2O-32-se-ls-2.inp" = [{matcher="M011", tol=2e-12, ref=-91.844809918052079}]
"H2-big-nimages.inp" = [{matcher="M011", tol=2e-13, ref=-27.808422055041149}]
"H2O-32-dftb-ls-2.inp" = [{matcher="M011", tol=1e-14, ref=-32.574187281046839}]
"H2O-32-dftb-ls-2-2.inp" = [{matcher="M011", tol=1e-14, ref=-32.566467816537354}]
"H2O-32-dftb-ls-3.inp" = [{matcher="M011", tol=1e-14, ref=-65.156508566365304}]
"H2O-32-dftb-ls-2.inp" = [{matcher="M011", tol=1e-14, ref=-32.574187449191}]
"H2O-32-dftb-ls-2-2.inp" = [{matcher="M011", tol=1e-14, ref=-32.56646782062275}]
"H2O-32-dftb-ls-3.inp" = [{matcher="M011", tol=1e-14, ref=-65.1565085666187}]
#EOF

6
tests/QS/regtest-dm-ls-scf-2/TEST_FILES.toml
View file

@ -1,4 +1,4 @@
"H2O-32-dftb-ls-4.inp" = [{matcher="M011", tol=1e-14, ref=-65.156509160977791}]
"H2O-32-dftb-ls-4.inp" = [{matcher="M011", tol=1e-14, ref=-65.156509277266}]
"ace_ala_nme_pm6_01.inp" = [{matcher="M011", tol=2e-13, ref=-67.527159993652958}]
"ace_ala_nme_pm6_02.inp" = [{matcher="M011", tol=1e-13, ref=-67.527159993652958}]
"ace_ala_nme_pm6_03.inp" = [{matcher="M011", tol=1e-13, ref=-67.527159993652731}]
@ -6,6 +6,6 @@
"ace_ala_nme_pm6_05.inp" = [{matcher="M011", tol=1e-13, ref=-67.52716001935687}]
"ace_ala_nme_pm6_06.inp" = [{matcher="M011", tol=1e-13, ref=-67.52716001935687}]
"H2O-32-dftb-trs4.inp" = [{matcher="M011", tol=1e-14, ref=-32.574186126112359}]
"H2O-32-dftb-ls-5.inp" = [{matcher="M011", tol=1e-14, ref=-65.156508922082025}]
"H2O-32-dftb-ls-6.inp" = [{matcher="M011", tol=1e-14, ref=-65.156509160977791}]
"H2O-32-dftb-ls-5.inp" = [{matcher="M011", tol=1e-14, ref=-65.15650903836215}]
"H2O-32-dftb-ls-6.inp" = [{matcher="M011", tol=1e-14, ref=-65.156509277266}]
#EOF

8
tests/QS/regtest-dm-ls-scf-3/TEST_FILES.toml
View file

@ -1,10 +1,10 @@
"H2O-32-dftb-ls-7.inp" = [{matcher="M011", tol=1e-14, ref=-65.156508767453730}]
"H2O-32-dftb-ls-8.inp" = [{matcher="M011", tol=1e-14, ref=-65.156509052448342}]
"H2O-32-dftb-ls-7.inp" = [{matcher="M011", tol=1e-14, ref=-65.15650888373142}]
"H2O-32-dftb-ls-8.inp" = [{matcher="M011", tol=1e-14, ref=-65.15650916873452}]
"H2O-32-dftb-trs4-dyn.inp" = [{matcher="M011", tol=1e-14, ref=-32.574186126112359}]
"H2_curvy-1.inp" = [{matcher="M011", tol=2e-13, ref=-27.808687287777047}]
"H2_curvy-2.inp" = [{matcher="M011", tol=2e-13, ref=-27.808687287777051}]
"H2_curvy-3.inp" = [{matcher="M011", tol=2e-13, ref=-27.808687287777047}]
"H2O-chebyshev-01.inp" = [{matcher="M011", tol=1e-14, ref=-32.574187281046839}]
"H2O-chebyshev-01.inp" = [{matcher="M011", tol=1e-14, ref=-32.574187449191}]
"H2O-ewindow-01.inp" = [{matcher="M011", tol=2e-13, ref=-17.178459065026125}]
"H2O-dft-ecube.inp" = [{matcher="M011", tol=1e-13, ref=-51.496123149381503}]
"H2O-dipole.inp" = [{matcher="M039", tol=1.0E-14, ref=0.4862112}]
@ -13,7 +13,7 @@
"H2O-restart-read-curvy.inp" = [{matcher="M011", tol=2e-13, ref=-51.496124073690879}]
"H2O-curvy-prop.inp" = [{matcher="M011", tol=1e-13, ref=-17.163926787927892}]
"H2O-dftb-tc2-1.inp" = [{matcher="M011", tol=1e-10, ref=-65.156509353902877}]
"H2O-dftb-tc2-2.inp" = [{matcher="M011", tol=1e-13, ref=-65.156509348964946}]
"H2O-dftb-tc2-2.inp" = [{matcher="M011", tol=1e-13, ref=-65.15650934894896}]
"ch4_DIIS-TRS4.inp" = [{matcher="M011", tol=2e-14, ref=-7.995026750654139}]
"cho_DIIS-TRS4.inp" = [{matcher="M011", tol=2e-14, ref=-22.137028020221496}]
"C_TRS4.inp" = [{matcher="M011", tol=2e-04, ref=-5.308503835702582}]

8
tests/QS/regtest-gpw-9/TEST_FILES.toml
View file

@ -1,15 +1,15 @@
#
"nlcc-mix.inp" = [{matcher="E_total", tol=1.0E-12, ref=-18.10530459905852}]
"C2H4_GRRM.inp" = [{matcher="E_total", tol=1.0E-12, ref=-13.93037233386821}]
"h2o_GRRM.inp" = [{matcher="Vib_freq", tol=8.0E-06, ref=1465.672},
"h2o_GRRM.inp" = [{matcher="Vib_freq", tol=8.0E-06, ref=1465.6104041},
{matcher="Vib_frc_const", tol=1.0E-04, ref=0.087928}]
"C2H4_frozen_GRRM.inp" = [{matcher="E_total", tol=1.0E-12, ref=-13.93037233386821}]
"h2o_frozen_GRRM.inp" = [{matcher="Vib_freq", tol=8.0E-06, ref=872.278}]
"h2o_frozen_GRRM.inp" = [{matcher="Vib_freq", tol=8.0E-06, ref=872.26594122}]
#
"C2H4_SCINE.inp" = [{matcher="E_total", tol=1.0E-12, ref=-13.14346149279209}]
"h2o_SCINE.inp" = [{matcher="Vib_freq", tol=8.0E-06, ref=1465.672},
"h2o_SCINE.inp" = [{matcher="Vib_freq", tol=8.0E-06, ref=1465.6104041},
{matcher="Vib_frc_const", tol=1.0E-04, ref=0.087928}]
"h2o_NEWTONX.inp" = [{matcher="Vib_freq", tol=8.0E-06, ref=1447.380},
"h2o_NEWTONX.inp" = [{matcher="Vib_freq", tol=8.0E-06, ref=1447.326016},
{matcher="Vib_frc_const", tol=1.0E-04, ref=0.085778}]
#
"cif_symbol_1st_column.inp" = [{matcher="E_total", tol=1.0E-14, ref=-13.41107059145742}]

4
tests/QS/regtest-rma-3D/TEST_FILES.toml
View file

@ -1,5 +1,5 @@
"H2O-32-dftb-ls-2_mult.inp" = [{matcher="M011", tol=1e-12, ref=-32.574187281046811}]
"H2O-32-dftb-ls-2.inp" = [{matcher="M011", tol=1e-12, ref=-32.574187281046811}]
"H2O-32-dftb-ls-2_mult.inp" = [{matcher="M011", tol=1e-12, ref=-32.574187449191}]
"H2O-32-dftb-ls-2.inp" = [{matcher="M011", tol=1e-12, ref=-32.574187449191}]
"H2O-OT-ASPC-1.inp" = [{matcher="E_total", tol=4e-14, ref=-17.13993294752105}]
"H2-big-nimages.inp" = [{matcher="M011", tol=2e-13, ref=-27.808422055041138}]
"H2O_grad_gpw.inp" = [{matcher="M011", tol=7e-08, ref=-16.990049367524865}]

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

@ -1,5 +1,5 @@
"H2O-32-dftb-ls-2_mult.inp" = [{matcher="M011", tol=1e-12, ref=-32.574187281046811}]
"H2O-32-dftb-ls-2.inp" = [{matcher="M011", tol=1e-12, ref=-32.574187281046811}]
"H2O-32-dftb-ls-2_mult.inp" = [{matcher="M011", tol=1e-12, ref=-32.574187449191}]
"H2O-32-dftb-ls-2.inp" = [{matcher="M011", tol=1e-12, ref=-32.574187449191}]
"H2O-OT-ASPC-1.inp" = [{matcher="E_total", tol=4e-14, ref=-17.13993294752105}]
"H2O-OT-ASPC-1_clusters.inp" = [{matcher="E_total", tol=4e-14, ref=-17.13993294752105}]
"H2-big-nimages.inp" = [{matcher="M011", tol=2e-13, ref=-27.808422055041138}]

3
tests/QS/regtest-spgr-id/quartz.inp
View file

@ -27,6 +27,9 @@
&POISSON
PERIODIC XYZ
POISSON_SOLVER PERIODIC
&EWALD
ALPHA 1.0
&END EWALD
&END POISSON
&QS
METHOD XTB

3
tests/QS/regtest-spgr/quartz.inp
View file

@ -24,6 +24,9 @@
&POISSON
PERIODIC XYZ
POISSON_SOLVER PERIODIC
&EWALD
ALPHA 1.0
&END EWALD
&END POISSON
&QS
METHOD XTB

2
tests/QS/regtest-stda-force/TEST_FILES.toml
View file

@ -14,5 +14,5 @@
"h2o_f08a.inp" = [{matcher="E_total", tol=1.0E-12, ref=-17.23033099140069}]
"h2o_f08b.inp" = [{matcher="E_total", tol=1.0E-12, ref=-17.23207213802078}]
"CH2O_stda-xtb-s_virtual_shift.inp" = [{matcher="M037", tol=1.0E-06, ref=0.779158E-01}]
"water_xTB_virtual_shift.inp" = [{matcher="M037", tol=1.0E-06, ref=0.236164E+00}]
"water_xTB_virtual_shift.inp" = [{matcher="M037", tol=1.0E-06, ref=0.236163E+00}]
#EOF

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

@ -5,5 +5,5 @@
"SiC-stress-pbe-nlcc.inp" = [{matcher="M031", tol=1.0E-09, ref=-1.84632367133E+05}]
"SiC-stress-tpss.inp" = [{matcher="M031", tol=1.0E-09, ref=1.33145056114E+04}]
"SiC-stress-br89.inp" = [{matcher="M031", tol=1.0E-09, ref=-5.12223409624E+04}]
"LiH-stress-pbe-uks-vdW.inp" = [{matcher="M031", tol=1.0E-09, ref=-2.66548358795E+03}]
"LiH-stress-pbe-uks-vdW.inp" = [{matcher="M031", tol=1.0E-09, ref=-2.61376786609E+03}]
#EOF

2
tests/QS/regtest-tddfpt-stda/TEST_FILES.toml
View file

@ -15,7 +15,7 @@
"H2O_tddfpt_stda-pbe-t.inp" = [{matcher="M037", tol=1.0E-05, ref=0.595565E+00}]
"H2O_tddfpt_stda-pbe0-s.inp" = [{matcher="M037", tol=1.0E-05, ref=0.637391E+00}]
"H2O_tddfpt_stda-pbe0-t.inp" = [{matcher="M037", tol=1.0E-05, ref=0.633489E+00}]
"H2O_tddfpt_stda-s-1.inp" = [{matcher="M037", tol=1.0E-05, ref=0.173021E+00}]
"H2O_tddfpt_stda-s-1.inp" = [{matcher="M037", tol=1.0E-05, ref=0.173147E+00}]
"NO_tddfpt_stda-s-1.inp" = [{matcher="M037", tol=1.0E-05, ref=0.375613E+00}]
"water_xTB.inp" = [{matcher="M037", tol=2.0E-05, ref=0.125917E+00}]
"water_xTBi_NTO.inp" = [{matcher="M037", tol=2.0E-05, ref=0.125917E+00}]

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

@ -38,5 +38,5 @@
# dispersion
"2h2o_disp1.inp" = [{matcher="M003", tol=1.0E-14, ref=-649.05174548613479}]
"2h2o_disp2.inp" = [{matcher="M003", tol=1.0E-14, ref=-649.05174548613479}]
"2h2o_disp3.inp" = [{matcher="M003", tol=1.0E-14, ref=-649.14047694554415}]
"2h2o_disp3.inp" = [{matcher="M003", tol=1.0E-14, ref=-649.1404770436569}]
#EOF

40
tests/matchers.py
View file

@ -35,10 +35,12 @@ class Matcher(Protocol):
# ======================================================================================
class GenericMatcher(Matcher):
def __init__(self, pattern: str, col: int):
def __init__(self, pattern: str, col: int, regex: bool = False):
self.pattern = pattern
for c in r"[]()|+*?":
pattern = pattern.replace(c, f"\\{c}") # escape special chars
self.regex_mode = regex
if not regex:
for c in r"[]()|+*?":
pattern = pattern.replace(c, f"\\{c}") # escape special chars
self.regex = re.compile(pattern)
self.col = col
@ -48,8 +50,12 @@ class GenericMatcher(Matcher):
assert isinstance(ref, float) or isinstance(ref, int)
# grep result
for line in reversed(output.split("\n")):
if self.regex.search(line):
value_str = line.split()[self.col - 1]
match = self.regex.search(line)
if match:
if self.regex_mode and match.groups():
value_str = match.group(1)
else:
value_str = line.split()[self.col - 1]
break
else:
error = f"Result not found: '{self.pattern}'.\n"
@ -57,7 +63,7 @@ class GenericMatcher(Matcher):
# parse result
try:
value = float(value_str)
value = float(value_str.replace("D", "E"))
except:
error = f"Could not parse result as float: '{value_str}'.\n"
return MatchResult("WRONG RESULT", error, value=None)
@ -72,6 +78,19 @@ class GenericMatcher(Matcher):
return MatchResult("OK", error=None, value=value) # passed
# ======================================================================================
class TextPresenceMatcher(Matcher):
def __init__(self, text: str):
self.text = text
def run(self, output: str, **kwargs: Any) -> MatchResult:
if self.text not in output:
return MatchResult(
"WRONG RESULT", f"Text not found: '{self.text}'.\n", value=None
)
return MatchResult("OK", error=None, value=None)
# ======================================================================================
class MatcherRegistry(Dict[str, Matcher]):
def __setitem__(self, key: str, value: Matcher) -> None:
@ -179,6 +198,15 @@ registry["IC_gap"] = GenericMatcher(r"IC HOMO-LUMO gap (eV)", col=5)
registry["M081"] = GenericMatcher(r"HOMO SCF Cycle: 4", col=9)
registry["M082"] = GenericMatcher(r"DEBUG| Sum of differences:", col=5)
registry["DEBUG_stress_sum"] = GenericMatcher(
r"DEBUG\|\s+Sum of differences\s+([-+0-9.EeDd]+)$", col=5, regex=True
)
registry["DEBUG_force_sum"] = GenericMatcher(
r"DEBUG\|\s+Sum of differences:\s+([-+0-9.EeDd]+)", col=5, regex=True
)
registry["XTB_reference_cli_failed"] = TextPresenceMatcher(
"tblite reference CLI check failed to run."
)
registry["M083"] = GenericMatcher(r"1[ 1] - 2[ 1]", col=7)
registry["M084"] = GenericMatcher(r"Ionization potential of the excited atom:", col=7)
registry["M085"] = GenericMatcher(r"Total FORCE_EVAL ( SIRIUS ) energy", col=9)

9
tests/xTB/regtest-1/TEST_FILES.toml
View file

@ -4,19 +4,20 @@
# 1 compares the last total energy in the file
# for details see cp2k/tools/do_regtest
"ch2o.inp" = [{matcher="E_total", tol=1.0E-12, ref=-7.84456570296343}]
"ch2o_geo.inp" = [{matcher="E_total", tol=1.0E-12, ref=-7.84652942485169}]
"ch2o_scc_mixer_tblite.inp" = [{matcher="E_total", tol=1.0E-08, ref=-7.84456570570919}]
"ch2o_geo.inp" = [{matcher="E_total", tol=1.0E-12, ref=-7.84652942195117}]
"ch2o_lsd.inp" = [{matcher="E_total", tol=1.0E-12, ref=-7.19650182424155}]
"ch2o_smear.inp" = [{matcher="E_total", tol=1.0E-12, ref=-7.19753850357134}]
"tmol.inp" = [{matcher="E_total", tol=1.0E-12, ref=-41.90845660778482}]
"h2.inp" = [{matcher="E_total", tol=1.0E-12, ref=-1.03458223634251}]
"h2_kab.inp" = [{matcher="E_total", tol=1.0E-12, ref=-0.99816707611986}]
"h2o-md.inp" = [{matcher="E_total", tol=1.0E-12, ref=-185.14385714438652}]
"h2o-md.inp" = [{matcher="E_total", tol=1.0E-12, ref=-185.14383606866977}]
"h2o_str.inp" = [{matcher="E_total", tol=1.0E-12, ref=-5.76524673249110}]
"h2o_strsym.inp" = []
"h2o-atprop.inp" = [{matcher="E_total", tol=1.0E-10, ref=-185.16262201741714}]
"h2o-atprop.inp" = [{matcher="E_total", tol=1.0E-10, ref=-185.16260010725958}]
"h2o-atprop0.inp" = [{matcher="E_total", tol=1.0E-12, ref=-187.45499307126425}]
"si_geo.inp" = [{matcher="E_total", tol=1.0E-11, ref=-14.51194886943525}]
"si_kp.inp" = [{matcher="E_total", tol=1.0E-12, ref=-14.73191471087850}]
"si_kp.inp" = [{matcher="E_total", tol=1.0E-12, ref=-14.73191475194472}]
"h2o_dimer.inp" = [{matcher="E_total", tol=1.0E-12, ref=-11.54506384435821}]
"ghost.inp" = [{matcher="E_total", tol=1.0E-12, ref=-1.03458221876736}]
"tcif.inp" = [{matcher="E_total", tol=1.0E-12, ref=-27.71649842848894}]

43
tests/xTB/regtest-1/ch2o_scc_mixer_tblite.inp Normal file
View file

@ -0,0 +1,43 @@
&GLOBAL
PRINT_LEVEL LOW
PROJECT ch2o_scc_mixer_tblite
RUN_TYPE ENERGY_FORCE
&END GLOBAL
&FORCE_EVAL
&DFT
&QS
METHOD xTB
&XTB
COULOMB_INTERACTION T
GFN_TYPE 1
SCC_MIXER TBLITE
TBLITE_MIXER_DAMPING 0.002
&PARAMETER
DISPERSION_PARAMETER_FILE dftd3.dat
&END PARAMETER
&END XTB
&END QS
&SCF
EPS_SCF 1.0E-10
MAX_SCF 500
SCF_GUESS MOPAC
&MIXING
ALPHA 0.2
METHOD DIRECT_P_MIXING
&END MIXING
&END SCF
&END DFT
&SUBSYS
&CELL
ABC 20.0 20.0 20.0
PERIODIC NONE
&END CELL
&COORD
O 0.051368 0.000000 0.000000
C 1.278612 0.000000 0.000000
H 1.870460 0.939607 0.000000
H 1.870460 -0.939607 0.000000
&END COORD
&END SUBSYS
&END FORCE_EVAL

9
tests/xTB/regtest-1/si_kp.inp
View file

@ -6,7 +6,10 @@
SCHEME MONKHORST-PACK 2 2 2
&END KPOINTS
&POISSON
PERIODIC XYZ
POISSON_SOLVER PERIODIC
&EWALD
ALPHA [bohr^-1] 1.0
EWALD_TYPE SPME
&END EWALD
&END POISSON
@ -27,19 +30,17 @@
&QS
METHOD xTB
&XTB
DO_EWALD T
&END XTB
&END QS
&SCF
ADDED_MOS 100
EPS_SCF 1.e-6
IGNORE_CONVERGENCE_FAILURE
MAX_SCF 100
MAX_SCF 500
SCF_GUESS MOPAC
&MIXING
ALPHA 0.15
METHOD BROYDEN_MIXING
NBROYDEN 12
METHOD DIRECT_P_MIXING
&END MIXING
&PRINT
&RESTART off

4
tests/xTB/regtest-2/TEST_FILES.toml
View file

@ -5,7 +5,7 @@
# for details see cp2k/tools/do_regtest
# test mulliken constraints
"H2O-field-gopt.inp" = [{matcher="E_total", tol=4e-10, ref=-5.76970818700878}]
"H2O-field-gopt-lsd.inp" = [{matcher="E_total", tol=4e-12, ref=-5.76970797174834}]
"H2O-field-gopt-lsd.inp" = [{matcher="E_total", tol=4e-12, ref=-5.76970797200779}]
"H2O-field.inp" = []
"H2O-field-lsd.inp" = [{matcher="E_total", tol=4e-14, ref=-5.76959233315201}]
"HF-field.inp" = [{matcher="E_total", tol=1e-12, ref=-5.70162277773935}]
@ -16,6 +16,6 @@
"HF-dfield.inp" = [{matcher="E_total", tol=1e-12, ref=-5.66052242442153}]
"HF-dfield-debug.inp" = []
"HF-loc-field.inp" = [{matcher="E_total", tol=1e-12, ref=-5.65286303322644}]
"HF-loc-field-gopt.inp" = [{matcher="E_total", tol=2e-08, ref=-5.65791503021294}]
"HF-loc-field-gopt.inp" = [{matcher="E_total", tol=2e-08, ref=-5.65759961599548}]
"HF-loc-field-debug.inp" = []
#EOF

18
tests/xTB/regtest-3/TEST_FILES.toml
View file

@ -4,14 +4,14 @@
# 1 compares the last total energy in the file
# for details see cp2k/tools/do_regtest
"NdF3.inp" = [{matcher="E_total", tol=1.0E-12, ref=-16.30904020314352}]
"h2o_rtp.inp" = [{matcher="E_total", tol=1.0E-12, ref=-5.76539152285971}]
"h2o_emd.inp" = [{matcher="E_total", tol=1.0E-12, ref=-5.76621483534992}]
"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}]
"si_kp_kpsym.inp" = [{matcher="E_total", tol=1.0E-11, ref=-14.74208554207339},
{matcher="N_special_kpoints", tol=0.0, ref=32}]
{matcher="N_special_kpoints", tol=0.0, ref=4}]
"si_kp_spglib_backend.inp" = [{matcher="E_total", tol=1.0E-11, ref=-14.74208554207337},
{matcher="N_special_kpoints", tol=0.0, ref=32}]
{matcher="N_special_kpoints", tol=0.0, ref=4}]
"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}]
@ -19,9 +19,9 @@
"ch2o_dens.inp" = [{matcher="E_total", tol=1.0E-12, ref=-7.84456570305607}]
"ch2o_loc.inp" = [{matcher="E_total", tol=1.0E-12, ref=-13.55045387785839}]
"ch2o_mos.inp" = [{matcher="E_total", tol=1.0E-12, ref=-7.84456570305607}]
"si_print.inp" = [{matcher="E_total", tol=1.0E-12, ref=-14.73033123294387}]
"si_band.inp" = [{matcher="E_total", tol=1.0E-12, ref=-14.73033123294387}]
"H2O-geo-pdos.inp" = [{matcher="E_total", tol=1.0E-12, ref=-5.76872484344198}]
"graphite-stm.inp" = [{matcher="E_total", tol=1.0E-12, ref=-7.91403228336802}]
"si_dos.inp" = [{matcher="E_total", tol=1.0E-12, ref=-14.73033123294387}]
"si_print.inp" = [{matcher="E_total", tol=1.0E-12, ref=-14.73033123463482}]
"si_band.inp" = [{matcher="E_total", tol=1.0E-12, ref=-14.73033123463482}]
"H2O-geo-pdos.inp" = [{matcher="E_total", tol=1.0E-12, ref=-5.76872484352614}]
"graphite-stm.inp" = [{matcher="E_total", tol=1.0E-12, ref=-7.91403223193017}]
"si_dos.inp" = [{matcher="E_total", tol=1.0E-12, ref=-14.73033123463482}]
#EOF

14
tests/xTB/regtest-3/si_band.inp
View file

@ -5,6 +5,14 @@
&KPOINTS
SCHEME MONKHORST-PACK 2 2 2
&END KPOINTS
&POISSON
PERIODIC XYZ
POISSON_SOLVER PERIODIC
&EWALD
ALPHA [bohr^-1] 1.0
EWALD_TYPE SPME
&END EWALD
&END POISSON
&PRINT
&BAND_STRUCTURE
&KPOINT_SET
@ -15,18 +23,16 @@
&QS
METHOD xTB
&XTB
DO_EWALD T
&END XTB
&END QS
&SCF
ADDED_MOS 100
EPS_SCF 1.e-6
MAX_SCF 100
MAX_SCF 500
SCF_GUESS MOPAC
&MIXING
ALPHA 0.40
METHOD BROYDEN_MIXING
NBUFFER 10
METHOD DIRECT_P_MIXING
&END MIXING
&PRINT
&RESTART OFF

14
tests/xTB/regtest-3/si_dos.inp
View file

@ -4,6 +4,14 @@
&KPOINTS
SCHEME MONKHORST-PACK 2 2 2
&END KPOINTS
&POISSON
PERIODIC XYZ
POISSON_SOLVER PERIODIC
&EWALD
ALPHA [bohr^-1] 1.0
EWALD_TYPE SPME
&END EWALD
&END POISSON
&PRINT
&DOS
&END DOS
@ -11,18 +19,16 @@
&QS
METHOD xTB
&XTB
DO_EWALD T
&END XTB
&END QS
&SCF
ADDED_MOS 100
EPS_SCF 1.e-6
MAX_SCF 100
MAX_SCF 500
SCF_GUESS MOPAC
&MIXING
ALPHA 0.40
METHOD BROYDEN_MIXING
NBUFFER 10
METHOD DIRECT_P_MIXING
&END MIXING
&PRINT
&RESTART OFF

3
tests/xTB/regtest-3/si_kp_kpsym.inp
View file

@ -11,6 +11,8 @@
VERBOSE T
&END KPOINTS
&POISSON
PERIODIC XYZ
POISSON_SOLVER PERIODIC
&EWALD
ALPHA 1.0
EWALD_TYPE SPME
@ -20,7 +22,6 @@
&QS
METHOD xTB
&XTB
DO_EWALD T
&END XTB
&END QS
&SCF

3
tests/xTB/regtest-3/si_kp_spglib_backend.inp
View file

@ -12,6 +12,8 @@
VERBOSE T
&END KPOINTS
&POISSON
PERIODIC XYZ
POISSON_SOLVER PERIODIC
&EWALD
ALPHA 1.0
EWALD_TYPE SPME
@ -21,7 +23,6 @@
&QS
METHOD xTB
&XTB
DO_EWALD T
&END XTB
&END QS
&SCF

14
tests/xTB/regtest-3/si_print.inp
View file

@ -5,6 +5,14 @@
&KPOINTS
SCHEME MONKHORST-PACK 2 2 2
&END KPOINTS
&POISSON
PERIODIC XYZ
POISSON_SOLVER PERIODIC
&EWALD
ALPHA [bohr^-1] 1.0
EWALD_TYPE SPME
&END EWALD
&END POISSON
&PRINT
&ENERGY_WINDOWS
N_WINDOWS 10
@ -40,18 +48,16 @@
&QS
METHOD xTB
&XTB
DO_EWALD T
&END XTB
&END QS
&SCF
ADDED_MOS 100
EPS_SCF 1.e-6
MAX_SCF 100
MAX_SCF 500
SCF_GUESS MOPAC
&MIXING
ALPHA 0.40
METHOD BROYDEN_MIXING
NBUFFER 10
METHOD DIRECT_P_MIXING
&END MIXING
&PRINT
&RESTART OFF

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

@ -3,7 +3,7 @@
# e.g. 0 means do not compare anything, running is enough
# 1 compares the last total energy in the file
# for details see cp2k/tools/do_regtest
"H2O-32-xtb-ls-1.inp" = [{matcher="M011", tol=1.0E-12, ref=-46.140441340701784}]
"H2O-32-xtb-ls-1.inp" = [{matcher="M011", tol=1.0E-12, ref=-46.14044075497412}]
"H2O-32-xtb-ls-2.inp" = [{matcher="M011", tol=1.0E-12, ref=-46.149897222623842}]
"H2O-32-xtb-ls-3.inp" = [{matcher="M011", tol=1.0E-12, ref=-92.314662149041851}]
"H2O-32-xtb-ls-4.inp" = [{matcher="M011", tol=1.0E-12, ref=-92.314660970750793}]
@ -15,7 +15,7 @@
"H2O-xtb-tc2-2.inp" = [{matcher="M011", tol=1.0E-12, ref=-92.314663104135690}]
"H2O-32-xtb-trs4.inp" = [{matcher="M011", tol=1.0E-12, ref=-46.149897253047165}]
"H2O-32-xtb-trs4-dyn.inp" = [{matcher="M011", tol=1.0E-12, ref=-46.149897253047165}]
"h2o_vib.inp" = [{matcher="Vib_freq", tol=8.0E-06, ref=1465.672},
"h2o_vib.inp" = [{matcher="Vib_freq", tol=8.0E-06, ref=1465.6104041},
{matcher="Vib_frc_const", tol=1.0E-04, ref=0.087927}]
"tmol.inp" = [{matcher="M011", tol=1.0E-12, ref=-41.908456607784821}]
#EOF

3
tests/xTB/regtest-5/Ru_geo.inp
View file

@ -12,6 +12,7 @@
&END KPOINTS
&POISSON
&EWALD
ALPHA [bohr^-1] 1.0
EWALD_TYPE SPME
&END EWALD
&END POISSON
@ -36,7 +37,7 @@
&SCF
ADDED_MOS 400
EPS_SCF 1.0E-7
MAX_SCF 500
MAX_SCF 1000
SCF_GUESS MOPAC
&DIAGONALIZATION
ALGORITHM STANDARD

4
tests/xTB/regtest-5/TEST_FILES.toml
View file

@ -4,9 +4,9 @@
# 1 compares the last total energy in the file
# for details see cp2k/tools/do_regtest
"AdeThyvdW.inp" = [{matcher="E_total", tol=1.0E-12, ref=-58.89501835809043}]
"ice.inp" = [{matcher="E_total", tol=1.0E-10, ref=-46.30708081122568}]
"ice2.inp" = [{matcher="E_total", tol=1.0E-10, ref=-46.30708081091197}]
"Ru_geo.inp" = [{matcher="E_total", tol=5.0E-09, ref=-7.01272555836003}]
"ice.inp" = [{matcher="E_total", tol=1.0E-10, ref=-46.30445554804503}]
"ice2.inp" = [{matcher="E_total", tol=1.0E-10, ref=-46.30445554772967}]
"ef_stress1.inp" = []
"ef_stress2.inp" = []
"ef_stress3.inp" = []

10
tests/xTB/regtest-debug/TEST_FILES.toml
View file

@ -5,13 +5,13 @@
# for details see cp2k/tools/do_regtest
"ch2o_t01.inp" = [{matcher="M086", tol=1.0E-12, ref=0.108915750509E+01}]
"ch2o_t02.inp" = [{matcher="M086", tol=1.0E-12, ref=0.108915750509E+01}]
"ch2o_t03.inp" = [{matcher="M086", tol=1.0E-12, ref=0.114819181828E+01}]
"ch2o_t04.inp" = [{matcher="M086", tol=1.0E-12, ref=0.109829662200E+01}]
"ch2o_t03.inp" = [{matcher="M086", tol=1.0E-12, ref=0.112728364233E+01}]
"ch2o_t04.inp" = [{matcher="M086", tol=1.0E-12, ref=0.109828925085E+01}]
"ch2o_t05.inp" = [{matcher="M087", tol=1.0E-12, ref=0.226843652140E+02}]
"ch2o_t06.inp" = [{matcher="M087", tol=1.0E-12, ref=0.229761888713E+02}]
"ch2o_t06.inp" = [{matcher="M087", tol=1.0E-12, ref=0.229748436012E+02}]
"ch2o_t07.inp" = [{matcher="M086", tol=1.0E-12, ref=0.954101834865E+00}]
"ch2o_t08.inp" = [{matcher="M086", tol=1.0E-12, ref=0.963128388956E+00}]
"ch2o_t08.inp" = [{matcher="M086", tol=1.0E-12, ref=0.963121521347E+00}]
"ch3br_nonbond_2.inp" = [{matcher="E_total", tol=1.0E-12, ref=-11.78062819229165}]
"ch3br_nonbond.inp" = [{matcher="E_total", tol=1.0E-12, ref=-11.78062802267188}]
"ch3br_atprop_nonbond.inp" = [{matcher="E_total", tol=1.0E-10, ref=-11.78112909303997}]
"ch3br_atprop_nonbond.inp" = [{matcher="E_total", tol=1.0E-10, ref=-11.78112904495693}]
#EOF

19
tests/xTB/regtest-gfn0/TEST_FILES.toml
View file

@ -13,10 +13,25 @@
"ch2o_8.inp" = []
"ch2o_9.inp" = []
"si_kp.inp" = []
"si_kp_kpsym.inp" = [{matcher="E_total", tol=1.0E-11, ref=-13.92586350112312},
{matcher="N_special_kpoints", tol=0.0, ref=4},
{matcher="M072", tol=1.0E-12, ref=0.0},
{matcher="M031", tol=1.0E-5, ref=2.61113942316E+04}]
"si_kp_kpsym_atomdisp.inp" = [{matcher="E_total", tol=1.0E-11, ref=-13.92586348551223},
{matcher="N_special_kpoints", tol=0.0, ref=12}]
"si_kp_spglib_backend.inp" = [{matcher="E_total", tol=1.0E-11, ref=-13.92586350112312},
{matcher="N_special_kpoints", tol=0.0, ref=4},
{matcher="M072", tol=1.0E-12, ref=0.0},
{matcher="M031", tol=1.0E-5, ref=2.61113942316E+04}]
"si_kp_spglib_reduction_atomdisp.inp" = [{matcher="E_total", tol=1.0E-11, ref=-13.92586348551223},
{matcher="N_special_kpoints", tol=0.0, ref=12}]
"si_kp_kpsym_debug_stress.inp" = [{matcher="E_total", tol=1.0E-11, ref=-13.92597057189198},
{matcher="N_special_kpoints", tol=0.0, ref=32},
{matcher="M042", tol=1.0E-5, ref=0.0}]
"si_smear.inp" = []
"SiC_virial.inp" = []
"SiC-stress.inp" = []
"ch2o_eeq.inp" = [{matcher="E_total", tol=1.0E-11, ref=-7.84498782090161}]
"SiC-stress.inp" = [{matcher="M042", tol=1.0E-04, ref=0.0}]
"ch2o_eeq.inp" = [{matcher="E_total", tol=1.0E-11, ref=-7.84498764689590}]
"ch2o_eloc.inp" = []
"ch2o_eper.inp" = []
"ch2o_ls1.inp" = [{matcher="E_total", tol=1.0E-12, ref=-6.46515972056537}]

82
tests/xTB/regtest-gfn0/si_kp_kpsym.inp Normal file
View file

@ -0,0 +1,82 @@
@SET NREP 1
&FORCE_EVAL
STRESS_TENSOR ANALYTICAL
&DFT
&KPOINTS
EPS_SYMMETRY 1.e-8
FULL_GRID OFF
PARALLEL_GROUP_SIZE -1
SCHEME MONKHORST-PACK 4 4 4
SYMMETRY ON
VERBOSE T
&END KPOINTS
&POISSON
PERIODIC XYZ
POISSON_SOLVER PERIODIC
&EWALD
ALPHA 0.35
EWALD_TYPE SPME
GMAX 50
&END EWALD
&END POISSON
&QS
METHOD xTB
&XTB
GFN_TYPE 0
VDW_POTENTIAL DFTD3
&END XTB
&END QS
&SCF
ADDED_MOS 100
EPS_SCF 1.e-6
MAX_SCF 100
SCF_GUESS MOPAC
&MIXING
ALPHA 0.40
METHOD BROYDEN_MIXING
NBUFFER 10
&END MIXING
&PRINT
&RESTART OFF
&END RESTART
&END PRINT
&SMEAR
ELECTRONIC_TEMPERATURE 1000
METHOD FERMI_DIRAC
&END SMEAR
&END SCF
&END DFT
&PRINT
&FORCES ON
&END FORCES
&STRESS_TENSOR
COMPONENTS
&END STRESS_TENSOR
&END PRINT
&SUBSYS
&CELL
ABC 5.431 5.431 5.431
MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP}
&END CELL
&COORD
SCALED
Si 0.000000 0.000000 0.000000
Si 0.500000 0.500000 0.000000
Si 0.500000 0.000000 0.500000
Si 0.000000 0.500000 0.500000
Si 0.250000 0.250000 0.250000
Si 0.250000 0.750000 0.750000
Si 0.750000 0.250000 0.750000
Si 0.750000 0.750000 0.250000
&END COORD
&TOPOLOGY
MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP}
&END TOPOLOGY
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
PRINT_LEVEL LOW
PROJECT Si_gfn0_kpsym
RUN_TYPE ENERGY_FORCE
&END GLOBAL

82
tests/xTB/regtest-gfn0/si_kp_kpsym_atomdisp.inp Normal file
View file

@ -0,0 +1,82 @@
@SET NREP 1
&FORCE_EVAL
STRESS_TENSOR ANALYTICAL
&DFT
&KPOINTS
EPS_SYMMETRY 1.e-8
FULL_GRID OFF
PARALLEL_GROUP_SIZE -1
SCHEME MONKHORST-PACK 4 4 4
SYMMETRY ON
VERBOSE T
&END KPOINTS
&POISSON
PERIODIC XYZ
POISSON_SOLVER PERIODIC
&EWALD
ALPHA 0.35
EWALD_TYPE SPME
GMAX 50
&END EWALD
&END POISSON
&QS
METHOD xTB
&XTB
GFN_TYPE 0
VDW_POTENTIAL DFTD3
&END XTB
&END QS
&SCF
ADDED_MOS 100
EPS_SCF 1.e-6
MAX_SCF 100
SCF_GUESS MOPAC
&MIXING
ALPHA 0.40
METHOD BROYDEN_MIXING
NBUFFER 10
&END MIXING
&PRINT
&RESTART OFF
&END RESTART
&END PRINT
&SMEAR
ELECTRONIC_TEMPERATURE 1000
METHOD FERMI_DIRAC
&END SMEAR
&END SCF
&END DFT
&PRINT
&FORCES ON
&END FORCES
&STRESS_TENSOR
COMPONENTS
&END STRESS_TENSOR
&END PRINT
&SUBSYS
&CELL
ABC 5.431 5.431 5.431
MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP}
&END CELL
&COORD
SCALED
Si 0.000050 0.000000 0.000000
Si 0.500000 0.500000 0.000000
Si 0.500000 0.000000 0.500000
Si 0.000000 0.500000 0.500000
Si 0.250000 0.250000 0.250000
Si 0.250000 0.750000 0.750000
Si 0.750000 0.250000 0.750000
Si 0.750000 0.750000 0.250000
&END COORD
&TOPOLOGY
MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP}
&END TOPOLOGY
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
PRINT_LEVEL LOW
PROJECT Si_gfn0_kpsym_atomdisp
RUN_TYPE ENERGY_FORCE
&END GLOBAL

84
tests/xTB/regtest-gfn0/si_kp_kpsym_debug_stress.inp Normal file
View file

@ -0,0 +1,84 @@
@SET NREP 1
&FORCE_EVAL
STRESS_TENSOR DIAGONAL_ANALYTICAL
&DFT
&KPOINTS
EPS_SYMMETRY 1.e-8
FULL_GRID OFF
PARALLEL_GROUP_SIZE -1
SCHEME MONKHORST-PACK 4 4 4
SYMMETRY ON
VERBOSE T
&END KPOINTS
&POISSON
PERIODIC XYZ
POISSON_SOLVER PERIODIC
&EWALD
ALPHA 0.35
EWALD_TYPE SPME
GMAX 50
&END EWALD
&END POISSON
&QS
METHOD xTB
&XTB
GFN_TYPE 0
VDW_POTENTIAL DFTD3
&END XTB
&END QS
&SCF
ADDED_MOS 100
EPS_SCF 1.e-6
MAX_SCF 100
SCF_GUESS MOPAC
&MIXING
ALPHA 0.40
METHOD BROYDEN_MIXING
NBUFFER 10
&END MIXING
&PRINT
&RESTART OFF
&END RESTART
&END PRINT
&SMEAR
ELECTRONIC_TEMPERATURE 1000
METHOD FERMI_DIRAC
&END SMEAR
&END SCF
&END DFT
&SUBSYS
&CELL
ABC 5.431 5.431 5.431
MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP}
&END CELL
&COORD
SCALED
Si 0.000000 0.000000 0.000000
Si 0.500000 0.500000 0.000000
Si 0.500000 0.000000 0.500000
Si 0.000000 0.500000 0.500000
Si 0.250000 0.250000 0.250000
Si 0.250000 0.750000 0.750000
Si 0.750000 0.250000 0.750000
Si 0.750000 0.750000 0.250000
&END COORD
&TOPOLOGY
MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP}
&END TOPOLOGY
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
PRINT_LEVEL LOW
PROJECT Si_gfn0_kpsym_debug
RUN_TYPE DEBUG
&END GLOBAL
&DEBUG
DEBUG_FORCES F
DEBUG_STRESS_TENSOR T
DX 0.0005
EPS_NO_ERROR_CHECK 0.000001
MAX_RELATIVE_ERROR 0.3
STOP_ON_MISMATCH F
&END DEBUG

83
tests/xTB/regtest-gfn0/si_kp_spglib_backend.inp Normal file
View file

@ -0,0 +1,83 @@
@SET NREP 1
&FORCE_EVAL
STRESS_TENSOR ANALYTICAL
&DFT
&KPOINTS
EPS_SYMMETRY 1.e-8
FULL_GRID OFF
PARALLEL_GROUP_SIZE -1
SCHEME MONKHORST-PACK 4 4 4
SYMMETRY ON
SYMMETRY_BACKEND SPGLIB
VERBOSE T
&END KPOINTS
&POISSON
PERIODIC XYZ
POISSON_SOLVER PERIODIC
&EWALD
ALPHA 0.35
EWALD_TYPE SPME
GMAX 50
&END EWALD
&END POISSON
&QS
METHOD xTB
&XTB
GFN_TYPE 0
VDW_POTENTIAL DFTD3
&END XTB
&END QS
&SCF
ADDED_MOS 100
EPS_SCF 1.e-6
MAX_SCF 100
SCF_GUESS MOPAC
&MIXING
ALPHA 0.40
METHOD BROYDEN_MIXING
NBUFFER 10
&END MIXING
&PRINT
&RESTART OFF
&END RESTART
&END PRINT
&SMEAR
ELECTRONIC_TEMPERATURE 1000
METHOD FERMI_DIRAC
&END SMEAR
&END SCF
&END DFT
&PRINT
&FORCES ON
&END FORCES
&STRESS_TENSOR
COMPONENTS
&END STRESS_TENSOR
&END PRINT
&SUBSYS
&CELL
ABC 5.431 5.431 5.431
MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP}
&END CELL
&COORD
SCALED
Si 0.000000 0.000000 0.000000
Si 0.500000 0.500000 0.000000
Si 0.500000 0.000000 0.500000
Si 0.000000 0.500000 0.500000
Si 0.250000 0.250000 0.250000
Si 0.250000 0.750000 0.750000
Si 0.750000 0.250000 0.750000
Si 0.750000 0.750000 0.250000
&END COORD
&TOPOLOGY
MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP}
&END TOPOLOGY
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
PRINT_LEVEL LOW
PROJECT Si_gfn0_spglib_backend
RUN_TYPE ENERGY_FORCE
&END GLOBAL

83
tests/xTB/regtest-gfn0/si_kp_spglib_reduction_atomdisp.inp Normal file
View file

@ -0,0 +1,83 @@
@SET NREP 1
&FORCE_EVAL
STRESS_TENSOR ANALYTICAL
&DFT
&KPOINTS
EPS_SYMMETRY 1.e-8
FULL_GRID OFF
PARALLEL_GROUP_SIZE -1
SCHEME MONKHORST-PACK 4 4 4
SYMMETRY ON
SYMMETRY_REDUCTION_METHOD SPGLIB
VERBOSE T
&END KPOINTS
&POISSON
PERIODIC XYZ
POISSON_SOLVER PERIODIC
&EWALD
ALPHA 0.35
EWALD_TYPE SPME
GMAX 50
&END EWALD
&END POISSON
&QS
METHOD xTB
&XTB
GFN_TYPE 0
VDW_POTENTIAL DFTD3
&END XTB
&END QS
&SCF
ADDED_MOS 100
EPS_SCF 1.e-6
MAX_SCF 100
SCF_GUESS MOPAC
&MIXING
ALPHA 0.40
METHOD BROYDEN_MIXING
NBUFFER 10
&END MIXING
&PRINT
&RESTART OFF
&END RESTART
&END PRINT
&SMEAR
ELECTRONIC_TEMPERATURE 1000
METHOD FERMI_DIRAC
&END SMEAR
&END SCF
&END DFT
&PRINT
&FORCES ON
&END FORCES
&STRESS_TENSOR
COMPONENTS
&END STRESS_TENSOR
&END PRINT
&SUBSYS
&CELL
ABC 5.431 5.431 5.431
MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP}
&END CELL
&COORD
SCALED
Si 0.000050 0.000000 0.000000
Si 0.500000 0.500000 0.000000
Si 0.500000 0.000000 0.500000
Si 0.000000 0.500000 0.500000
Si 0.250000 0.250000 0.250000
Si 0.250000 0.750000 0.750000
Si 0.750000 0.250000 0.750000
Si 0.750000 0.750000 0.250000
&END COORD
&TOPOLOGY
MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP}
&END TOPOLOGY
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
PRINT_LEVEL LOW
PROJECT Si_gfn0_spglib_reduction_atomdisp
RUN_TYPE ENERGY_FORCE
&END GLOBAL

1
tests/xTB/regtest-gfn1-d/TEST_FILES.toml
View file

@ -13,6 +13,7 @@
#
"ch2o_t07.inp" = []
"ch2o_t08.inp" = []
"ch2o_cn_stress.inp" = []
#
#ch2o_t09.inp 0
#ch2o_t10.inp 0

53
tests/xTB/regtest-gfn1-d/ch2o_cn_stress.inp Normal file
View file

@ -0,0 +1,53 @@
&GLOBAL
PRINT_LEVEL LOW
PROJECT CH2O-cn-stress
RUN_TYPE DEBUG
&END GLOBAL
&DEBUG
DE 0.0002
DEBUG_DIPOLE F
DEBUG_FORCES F
DEBUG_POLARIZABILITY F
DEBUG_STRESS_TENSOR T
DX 0.0005
EPS_NO_ERROR_CHECK 1.0E-7
STOP_ON_MISMATCH T
&END DEBUG
&FORCE_EVAL
STRESS_TENSOR ANALYTICAL
&DFT
&QS
METHOD xTB
&XTB
COULOMB_INTERACTION F
DO_EWALD T
DO_NONBONDED F
GFN_TYPE 1
USE_HALOGEN_CORRECTION F
VDW_POTENTIAL NONE
&END XTB
&END QS
&SCF
EPS_SCF 1.0E-10
MAX_SCF 300
SCF_GUESS MOPAC
&MIXING
ALPHA 0.2
METHOD DIRECT_P_MIXING
&END MIXING
&END SCF
&END DFT
&SUBSYS
&CELL
ABC 5.0 5.0 5.0
&END CELL
&COORD
O 0.051368 0.000000 0.000000
C 1.278612 0.000000 0.000000
H 1.870460 0.939607 0.000000
H 1.870460 -0.939607 0.000000
&END COORD
&END SUBSYS
&END FORCE_EVAL

2
tests/xTB/regtest-stda-force/TEST_FILES.toml
View file

@ -10,6 +10,6 @@
#h2o_f15.inp 1 1.0E-12 0.000000E+00
#h2o_f16.inp 1 1.0E-12 0.000000E+00
#h2o_f17.inp 1 1.0E-12 0.000000E+00
"h2o_f18.inp" = [{matcher="E_total", tol=1.0E-12, ref=-5.76959310723082}]
"h2o_f18.inp" = [{matcher="E_total", tol=1.0E-12, ref=-5.76904757361574}]
#h2o_f19.inp 1 1.0E-12 0.000000E+00
#EOF

61
tests/xTB/regtest-tblite-gfn1-grad/Ar_fcc_gfn1_kp_debug.inp Normal file
View file

@ -0,0 +1,61 @@
&GLOBAL
PRINT_LEVEL MEDIUM
PROJECT Ar_fcc_gfn1_kp
RUN_TYPE DEBUG
&END GLOBAL
&DEBUG
DEBUG_FORCES T
DEBUG_STRESS_TENSOR T
DX 0.0001
MAX_RELATIVE_ERROR 0.5
STOP_ON_MISMATCH F
&END DEBUG
&FORCE_EVAL
STRESS_TENSOR ANALYTICAL
&DFT
&KPOINTS
FULL_GRID OFF
SCHEME MONKHORST-PACK 2 2 2
SYMMETRY ON
VERBOSE T
&END KPOINTS
&QS
EPS_DEFAULT 1.00E-12
METHOD xTB
&XTB
GFN_TYPE TBLITE
&TBLITE
METHOD GFN1
&END TBLITE
&END XTB
&END QS
&SCF
EPS_SCF 1.e-10
MAX_SCF 200
SCF_GUESS MOPAC
&MIXING
ALPHA 0.2
METHOD DIRECT_P_MIXING
&END MIXING
&PRINT
&RESTART OFF
&END RESTART
&END PRINT
&END SCF
&END DFT
&SUBSYS
&CELL
ABC 5.2600000000 5.2600000000 5.2600000000
PERIODIC XYZ
&END CELL
&COORD
SCALED
Ar 0.113000 0.021000 0.037000
Ar 0.486000 0.523000 0.014000
Ar 0.517000 0.032000 0.491000
Ar 0.029000 0.468000 0.546000
&END COORD
&END SUBSYS
&END FORCE_EVAL

1
tests/xTB/regtest-tblite-gfn1-grad/CH2O_gfn1_force.inp
View file

@ -29,6 +29,7 @@
EPS_DEFAULT 1.00E-12
METHOD xTB
&XTB
GFN_TYPE TBLITE
&TBLITE
METHOD GFN1
&END TBLITE

1
tests/xTB/regtest-tblite-gfn1-grad/COBe_gfn1_fd_force.inp
View file

@ -29,6 +29,7 @@
EPS_DEFAULT 1.00E-12
METHOD xTB
&XTB
GFN_TYPE TBLITE
&TBLITE
METHOD GFN1
&END TBLITE

1
tests/xTB/regtest-tblite-gfn1-grad/Si_gfn1_fd_force.inp
View file

@ -29,6 +29,7 @@
EPS_DEFAULT 1.00E-12
METHOD xTB
&XTB
GFN_TYPE TBLITE
&TBLITE
METHOD GFN1
&END TBLITE

65
tests/xTB/regtest-tblite-gfn1-grad/Si_gfn1_fd_stress.inp Normal file
View file

@ -0,0 +1,65 @@
&GLOBAL
PRINT_LEVEL MEDIUM
PROJECT dat_Si
RUN_TYPE DEBUG
&END GLOBAL
&DEBUG
DEBUG_FORCES F
DEBUG_STRESS_TENSOR T
DX 0.0001
MAX_RELATIVE_ERROR 0.5
STOP_ON_MISMATCH F
&END DEBUG
&FORCE_EVAL
STRESS_TENSOR ANALYTICAL
&DFT
&KPOINTS
SCHEME NONE
&END KPOINTS
&POISSON
PERIODIC XYZ
POISSON_SOLVER PERIODIC
&END POISSON
&QS
EPS_DEFAULT 1.00E-12
METHOD xTB
&XTB
GFN_TYPE TBLITE
&TBLITE
METHOD GFN1
&END TBLITE
&END XTB
&END QS
&SCF
ADDED_MOS -1 -1
EPS_SCF 1.e-8
MAX_SCF 100
&MIXING
ALPHA 0.2
METHOD DIRECT_P_MIXING
&END MIXING
&SMEAR ON
ELECTRONIC_TEMPERATURE 300
METHOD Fermi_Dirac
&END SMEAR
&END SCF
&END DFT
&SUBSYS
&CELL
ABC 5.4310000000 5.4310000000000 5.431000000000
PERIODIC XYZ
&END CELL
&COORD
Si 0.00000000 0.00000000 0.00000000
Si 2.71550000 2.71550000 0.00000000
Si 2.71550000 0.00000000 2.71550000
Si 0.00000000 2.71550000 2.71550000
Si 1.35775000 1.35775000 1.35775000
Si 1.35775000 4.10040500 4.10040500
Si 4.10040500 1.35775000 4.10040500
Si 4.10040500 4.10040500 1.35775000
&END COORD
&END SUBSYS
&END FORCE_EVAL

4
tests/xTB/regtest-tblite-gfn1-grad/TEST_FILES.toml
View file

@ -6,4 +6,8 @@
"CH2O_gfn1_force.inp" = [{matcher="M082", tol=1.0E-5, ref=0.0000000}]
"COBe_gfn1_fd_force.inp" = [{matcher="M082", tol=1.0E-5, ref=0.0000000}]
"Si_gfn1_fd_force.inp" = [{matcher="M082", tol=2.0E-4, ref=0.0000000}]
"Si_gfn1_fd_stress.inp" = [{matcher="M042", tol=1.0E-5, ref=0.0000000}]
"Ar_fcc_gfn1_kp_debug.inp" = [{matcher="DEBUG_stress_sum", tol=1.0E-5, ref=0.0000000},
{matcher="DEBUG_force_sum", tol=1.0E-5, ref=0.0000000},
{matcher="N_special_kpoints", tol=0.0, ref=4}]
#EOF

1
tests/xTB/regtest-tblite-gfn1-periodic/CH2O_gfn1.inp
View file

@ -17,6 +17,7 @@
EPS_DEFAULT 1.00E-12
METHOD xTB
&XTB
GFN_TYPE TBLITE
&TBLITE
METHOD GFN1
&END TBLITE

1
tests/xTB/regtest-tblite-gfn1-periodic/COBe_gfn1_fd.inp
View file

@ -17,6 +17,7 @@
EPS_DEFAULT 1.00E-12
METHOD xTB
&XTB
GFN_TYPE TBLITE
&TBLITE
METHOD GFN1
&END TBLITE

1
tests/xTB/regtest-tblite-gfn1-periodic/Si_gfn1_fd.inp
View file

@ -18,6 +18,7 @@
EPS_DEFAULT 1.00E-12
METHOD xTB
&XTB
GFN_TYPE TBLITE
&TBLITE
METHOD GFN1
&END TBLITE

61
tests/xTB/regtest-tblite-gfn1-periodic/Si_gfn1_kp.inp Normal file
View file

@ -0,0 +1,61 @@
&GLOBAL
PRINT_LEVEL LOW
PROJECT Si_gfn1_kp
RUN_TYPE ENERGY
&END GLOBAL
&FORCE_EVAL
METHOD QS
&DFT
&KPOINTS
SCHEME MONKHORST-PACK 2 2 2
&END KPOINTS
&POISSON
PERIODIC XYZ
POISSON_SOLVER PERIODIC
&END POISSON
&QS
EPS_DEFAULT 1.00E-12
METHOD xTB
&XTB
GFN_TYPE TBLITE
&TBLITE
METHOD GFN1
&END TBLITE
&END XTB
&END QS
&SCF
ADDED_MOS -1 -1
EPS_SCF 1.e-8
MAX_SCF 100
&MIXING
ALPHA 0.2
METHOD DIRECT_P_MIXING
&END MIXING
&PRINT
&RESTART OFF
&END RESTART
&END PRINT
&SMEAR ON
ELECTRONIC_TEMPERATURE 300
METHOD FERMI_DIRAC
&END SMEAR
&END SCF
&END DFT
&SUBSYS
&CELL
ABC 5.4310000000 5.4310000000000 5.431000000000
PERIODIC XYZ
&END CELL
&COORD
Si 0.00000000 0.00000000 0.00000000
Si 2.71550000 2.71550000 0.00000000
Si 2.71550000 0.00000000 2.71550000
Si 0.00000000 2.71550000 2.71550000
Si 1.35775000 1.35775000 1.35775000
Si 1.35775000 4.10040500 4.10040500
Si 4.10040500 1.35775000 4.10040500
Si 4.10040500 4.10040500 1.35775000
&END COORD
&END SUBSYS
&END FORCE_EVAL

68
tests/xTB/regtest-tblite-gfn1-periodic/Si_gfn1_kp_kpsym.inp Normal file
View file

@ -0,0 +1,68 @@
&GLOBAL
PRINT_LEVEL MEDIUM
PROJECT Si_gfn1_kp_kpsym
RUN_TYPE ENERGY
&END GLOBAL
&FORCE_EVAL
METHOD QS
&DFT
&KPOINTS
EPS_SYMMETRY 1.e-8
FULL_GRID OFF
PARALLEL_GROUP_SIZE -1
SCHEME MONKHORST-PACK 4 4 4
SYMMETRY ON
VERBOSE T
&END KPOINTS
&POISSON
PERIODIC XYZ
POISSON_SOLVER PERIODIC
&END POISSON
&QS
EPS_DEFAULT 1.00E-12
METHOD xTB
&XTB
GFN_TYPE TBLITE
&TBLITE
METHOD GFN1
&END TBLITE
&END XTB
&END QS
&SCF
ADDED_MOS -1 -1
EPS_SCF 1.e-10
MAX_SCF 300
SCF_GUESS MOPAC
&MIXING
ALPHA 0.2
METHOD DIRECT_P_MIXING
&END MIXING
&PRINT
&RESTART OFF
&END RESTART
&END PRINT
&SMEAR ON
ELECTRONIC_TEMPERATURE 300
METHOD FERMI_DIRAC
&END SMEAR
&END SCF
&END DFT
&SUBSYS
&CELL
ABC 5.4310000000 5.4310000000000 5.431000000000
PERIODIC XYZ
&END CELL
&COORD
SCALED
Si 0.000000 0.000000 0.000000
Si 0.500000 0.500000 0.000000
Si 0.500000 0.000000 0.500000
Si 0.000000 0.500000 0.500000
Si 0.250000 0.250000 0.250000
Si 0.250000 0.750000 0.750000
Si 0.750000 0.250000 0.750000
Si 0.750000 0.750000 0.250000
&END COORD
&END SUBSYS
&END FORCE_EVAL

5
tests/xTB/regtest-tblite-gfn1-periodic/TEST_FILES.toml
View file

@ -5,5 +5,8 @@
# for details see cp2k/tools/do_regtest
"COBe_gfn1_fd.inp" = [{matcher="E_total", tol=1.0E-8, ref=-7.4283186205}]
"CH2O_gfn1.inp" = [{matcher="E_total", tol=1.0E-8, ref=-7.8503584297}]
"Si_gfn1_fd.inp" = [{matcher="E_total", tol=1.0E-8, ref=-14.452117500}]
"Si_gfn1_fd.inp" = [{matcher="E_total", tol=1.0E-8, ref=-14.45211729669823}]
"Si_gfn1_kp.inp" = [{matcher="E_total", tol=1.0E-8, ref=-14.71883978952347}]
"Si_gfn1_kp_kpsym.inp" = [{matcher="E_total", tol=1.0E-8, ref=-14.7262344001},
{matcher="N_special_kpoints", tol=0.0, ref=4}]
#EOF

1
tests/xTB/regtest-tblite-gfn1/CH2O_gfn1.inp
View file

@ -15,6 +15,7 @@
&QS
METHOD xTB
&XTB
GFN_TYPE TBLITE
&TBLITE
METHOD GFN1
&END TBLITE

1
tests/xTB/regtest-tblite-gfn1/COBe_gfn1.inp
View file

@ -15,6 +15,7 @@
&QS
METHOD xTB
&XTB
GFN_TYPE TBLITE
&TBLITE
METHOD GFN1
&END TBLITE

4
tests/xTB/regtest-tblite-gfn1/COBe_gfn1_force.inp
View file

@ -6,12 +6,11 @@
&DEBUG
DEBUG_FORCES T
DEBUG_STRESS_TENSOR T
DEBUG_STRESS_TENSOR F
DX 0.0001
&END DEBUG
&FORCE_EVAL
STRESS_TENSOR ANALYTICAL
&DFT
&PRINT
&DERIVATIVES ON
@ -20,6 +19,7 @@
&QS
METHOD xTB
&XTB
GFN_TYPE TBLITE
&TBLITE
METHOD GFN1
&END TBLITE

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