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_diag (qs_env, use_rho, nimg)
	compute the derivative of the energy

subroutine, public	tb_derive_dh_off (qs_env, use_rho, nimg)
	compute the derivative of the energy

subroutine, public	tb_reference_cli_compare (qs_env)
	Run native tblite CLI and compare against CP2K/tblite.

Detailed Description

interface to tblite

Author: JVP \history creation 09.2024

Function/Subroutine Documentation

◆ tb_init_geometry()

subroutine, public tblite_interface::tb_init_geometry	(	type(qs_environment_type), pointer	qs_env,
		type(tblite_type), pointer	tb
	)

intialize geometry objects ...

Parameters

qs_env	...
tb	...

Definition at line 207 of file tblite_interface.F.

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◆ tb_init_wf()

subroutine, public tblite_interface::tb_init_wf	(	type(tblite_type), pointer	tb,
		type(dft_control_type), pointer	dft_control
	)

initialize wavefunction ...

Parameters

tb	...
dft_control	...

Definition at line 318 of file tblite_interface.F.

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◆ tb_native_scc_mixer_active()

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.

Parameters

dft_control ...

Returns: ...

Definition at line 504 of file tblite_interface.F.

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◆ tb_scf_mixer_error()

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.

Parameters

dft_control	...
tb	...
eps_scf	CP2K reporting scale for the native residual.

Returns: ...

Definition at line 533 of file tblite_interface.F.

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◆ tb_set_calculator()

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
	)

...

Parameters

tb	...
typ	...
accuracy	...
param_file	...

Definition at line 573 of file tblite_interface.F.

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◆ tb_get_energy()

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
	)

...

Parameters

qs_env	...
tb	...
energy	...

Definition at line 719 of file tblite_interface.F.

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◆ tb_get_basis()

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
	)

...

Parameters

tb	...
gto_basis_set	...
element_symbol	...
param	...
occ	...

Definition at line 788 of file tblite_interface.F.

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◆ build_tblite_matrices()

subroutine, public tblite_interface::build_tblite_matrices	(	type(qs_environment_type), pointer	qs_env,
		logical, intent(in)	calculate_forces
	)

...

Parameters

qs_env	...
calculate_forces	...

Definition at line 903 of file tblite_interface.F.

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◆ tb_update_charges()

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
	)

...

Parameters

qs_env	...
dft_control	...
tb	...
calculate_forces	...
use_rho	...

Definition at line 1313 of file tblite_interface.F.

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◆ tb_ham_add_coulomb()

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
	)

...

Parameters

qs_env	...
tb	...
dft_control	...

Definition at line 1967 of file tblite_interface.F.

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◆ tb_get_multipole()

subroutine, public tblite_interface::tb_get_multipole	(	type(qs_environment_type), pointer	qs_env,
		type(tblite_type), pointer	tb
	)

...

Parameters

qs_env	...
tb	...

Definition at line 2403 of file tblite_interface.F.

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◆ tb_derive_dh_diag()

subroutine, public tblite_interface::tb_derive_dh_diag	(	type(qs_environment_type), pointer	qs_env,
		logical, intent(in)	use_rho,
		integer, intent(in)	nimg
	)

compute the derivative of the energy

Parameters

qs_env	...
use_rho	...
nimg	...

Definition at line 3192 of file tblite_interface.F.

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◆ tb_derive_dh_off()

subroutine, public tblite_interface::tb_derive_dh_off	(	type(qs_environment_type), pointer	qs_env,
		logical, intent(in)	use_rho,
		integer, intent(in)	nimg
	)

compute the derivative of the energy

Parameters

qs_env	...
use_rho	...
nimg	...

Definition at line 3306 of file tblite_interface.F.

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◆ tb_reference_cli_compare()

subroutine, public tblite_interface::tb_reference_cli_compare ( type(qs_environment_type), pointer qs_env )

Run native tblite CLI and compare against CP2K/tblite.

Parameters

qs_env ...

Definition at line 3803 of file tblite_interface.F.

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Functions/Subroutines

Detailed Description

Function/Subroutine Documentation

◆ tb_init_geometry()

◆ tb_init_wf()

◆ tb_native_scc_mixer_active()

◆ tb_scf_mixer_error()

◆ tb_set_calculator()

◆ tb_get_energy()

◆ tb_get_basis()

◆ build_tblite_matrices()

◆ tb_update_charges()

◆ tb_ham_add_coulomb()

◆ tb_get_multipole()

◆ tb_derive_dh_diag()

◆ tb_derive_dh_off()

◆ tb_reference_cli_compare()