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(git:6ba6522)
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(git:6ba6522)
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interface to tblite More...
Functions/Subroutines | |
| subroutine, public | tb_init_geometry (qs_env, tb) |
| intialize geometry objects ... | |
| subroutine, public | tb_init_wf (tb, dft_control) |
| initialize wavefunction ... | |
| logical function, public | tb_native_scc_mixer_active (dft_control) |
| Return whether the tblite native SCC mixer is active for this run. | |
| real(kind=dp) function, public | tb_scf_mixer_error (dft_control, tb, eps_scf) |
| Return the native tblite SCC mixer residual on the CP2K iter_delta scale. | |
| subroutine, public | tb_set_calculator (tb, typ, accuracy, param_file) |
| ... | |
| subroutine, public | tb_get_energy (qs_env, tb, energy) |
| ... | |
| subroutine, public | tb_get_basis (tb, gto_basis_set, element_symbol, param, occ) |
| ... | |
| subroutine, public | build_tblite_matrices (qs_env, calculate_forces) |
| ... | |
| subroutine, public | tb_update_charges (qs_env, dft_control, tb, calculate_forces, use_rho) |
| ... | |
| subroutine, public | tb_ham_add_coulomb (qs_env, tb, dft_control) |
| ... | |
| subroutine, public | tb_get_multipole (qs_env, tb) |
| ... | |
| subroutine, public | tb_derive_dh_off (qs_env, use_rho, nimg) |
| Add SCC-overlap and direct multipole Hamiltonian derivatives. | |
| subroutine, public | tb_reference_cli_compare (qs_env) |
| Run native tblite CLI and compare against CP2K/tblite. | |
interface to tblite
| subroutine, public tblite_interface::tb_init_geometry | ( | type(qs_environment_type), pointer | qs_env, |
| type(tblite_type), pointer | tb ) |
intialize geometry objects ...
| qs_env | ... |
| tb | ... |
Definition at line 209 of file tblite_interface.F.
| subroutine, public tblite_interface::tb_init_wf | ( | type(tblite_type), pointer | tb, |
| type(dft_control_type), pointer | dft_control ) |
initialize wavefunction ...
| tb | ... |
| dft_control | ... |
Definition at line 320 of file tblite_interface.F.
| logical function, public tblite_interface::tb_native_scc_mixer_active | ( | type(dft_control_type), pointer | dft_control | ) |
Return whether the tblite native SCC mixer is active for this run.
| dft_control | ... |
Definition at line 508 of file tblite_interface.F.
| real(kind=dp) function, public tblite_interface::tb_scf_mixer_error | ( | type(dft_control_type), pointer | dft_control, |
| type(tblite_type), pointer | tb, | ||
| real(kind=dp), intent(in) | eps_scf ) |
Return the native tblite SCC mixer residual on the CP2K iter_delta scale.
| dft_control | ... |
| tb | ... |
| eps_scf | CP2K reporting scale for the native residual. |
Definition at line 537 of file tblite_interface.F.
| subroutine, public tblite_interface::tb_set_calculator | ( | type(tblite_type), pointer | tb, |
| integer | typ, | ||
| real(kind=dp), intent(in) | accuracy, | ||
| character(len=*), intent(in) | param_file ) |
...
| tb | ... |
| typ | ... |
| accuracy | ... |
| param_file | ... |
Definition at line 574 of file tblite_interface.F.
| subroutine, public tblite_interface::tb_get_energy | ( | type(qs_environment_type), pointer | qs_env, |
| type(tblite_type), pointer | tb, | ||
| type(qs_energy_type), pointer | energy ) |
...
| qs_env | ... |
| tb | ... |
| energy | ... |
Definition at line 720 of file tblite_interface.F.
| subroutine, public tblite_interface::tb_get_basis | ( | type(tblite_type), pointer | tb, |
| type(gto_basis_set_type), pointer | gto_basis_set, | ||
| character(len=2), intent(in) | element_symbol, | ||
| type(xtb_atom_type), pointer | param, | ||
| integer, dimension(5), intent(out) | occ ) |
...
| tb | ... |
| gto_basis_set | ... |
| element_symbol | ... |
| param | ... |
| occ | ... |
Definition at line 795 of file tblite_interface.F.
| subroutine, public tblite_interface::build_tblite_matrices | ( | type(qs_environment_type), pointer | qs_env, |
| logical, intent(in) | calculate_forces ) |
...
| qs_env | ... |
| calculate_forces | ... |
Definition at line 910 of file tblite_interface.F.
| subroutine, public tblite_interface::tb_update_charges | ( | type(qs_environment_type), pointer | qs_env, |
| type(dft_control_type), pointer | dft_control, | ||
| type(tblite_type), pointer | tb, | ||
| logical, intent(in) | calculate_forces, | ||
| logical, intent(in) | use_rho ) |
...
| qs_env | ... |
| dft_control | ... |
| tb | ... |
| calculate_forces | ... |
| use_rho | ... |
Definition at line 1515 of file tblite_interface.F.
| subroutine, public tblite_interface::tb_ham_add_coulomb | ( | type(qs_environment_type), pointer | qs_env, |
| type(tblite_type), pointer | tb, | ||
| type(dft_control_type), pointer | dft_control ) |
...
| qs_env | ... |
| tb | ... |
| dft_control | ... |
Definition at line 2174 of file tblite_interface.F.
| subroutine, public tblite_interface::tb_get_multipole | ( | type(qs_environment_type), pointer | qs_env, |
| type(tblite_type), pointer | tb ) |
...
| qs_env | ... |
| tb | ... |
Definition at line 2610 of file tblite_interface.F.
| subroutine, public tblite_interface::tb_derive_dh_off | ( | type(qs_environment_type), pointer | qs_env, |
| logical, intent(in) | use_rho, | ||
| integer, intent(in) | nimg ) |
Add SCC-overlap and direct multipole Hamiltonian derivatives.
| qs_env | ... |
| use_rho | ... |
| nimg | ... |
Definition at line 3399 of file tblite_interface.F.
| subroutine, public tblite_interface::tb_reference_cli_compare | ( | type(qs_environment_type), pointer | qs_env | ) |
Run native tblite CLI and compare against CP2K/tblite.
| qs_env | ... |
Definition at line 3815 of file tblite_interface.F.
1.15.0