tblite_interface.F File Reference

#include "./base/base_uses.f90"

Go to the source code of this file.

Modules
module	tblite_interface
	interface to tblite

Functions/Subroutines
subroutine, public	tblite_interface::tb_init_geometry (qs_env, tb)
	intialize geometry objects ...
subroutine, public	tblite_interface::tb_init_wf (tb, dft_control)
	initialize wavefunction ...
logical function, public	tblite_interface::tb_native_scc_mixer_active (dft_control)
	Return whether the tblite native SCC mixer is active for this run.
real(kind=dp) function, public	tblite_interface::tb_scf_mixer_error (dft_control, tb, eps_scf)
	Return the native tblite SCC mixer residual on the CP2K iter_delta scale.
subroutine, public	tblite_interface::tb_set_calculator (tb, typ, accuracy, param_file)
	...
subroutine, public	tblite_interface::tb_get_energy (qs_env, tb, energy)
	...
subroutine, public	tblite_interface::tb_get_basis (tb, gto_basis_set, element_symbol, param, occ)
	...
subroutine, public	tblite_interface::build_tblite_matrices (qs_env, calculate_forces)
	...
subroutine, public	tblite_interface::tb_update_charges (qs_env, dft_control, tb, calculate_forces, use_rho)
	...
subroutine, public	tblite_interface::tb_ham_add_coulomb (qs_env, tb, dft_control)
	...
subroutine, public	tblite_interface::tb_get_multipole (qs_env, tb)
	...
subroutine, public	tblite_interface::tb_derive_dh_diag (qs_env, use_rho, nimg)
	compute the derivative of the energy
subroutine, public	tblite_interface::tb_derive_dh_off (qs_env, use_rho, nimg)
	compute the derivative of the energy
subroutine, public	tblite_interface::tb_reference_cli_compare (qs_env)
	Run native tblite CLI and compare against CP2K/tblite.