tblite_interface Module Reference

interface to tblite More...

Functions/Subroutines
subroutine, public	tb_init_geometry (qs_env, tb)
	intialize geometry objects ...
subroutine, public	tb_init_wf (tb)
	initialize wavefunction ...
subroutine, public	tb_set_calculator (tb, typ)
	...
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

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 109 of file tblite_interface.F.

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tb_init_wf()

subroutine, public tblite_interface::tb_init_wf

(

type(tblite_type), pointer

tb

)

initialize wavefunction ...

Parameters

tb

...

Definition at line 216 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
	)

...

Parameters

tb	...
typ	...

Definition at line 254 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 377 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 445 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 555 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 899 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 1090 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 1499 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 1987 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 2093 of file tblite_interface.F.

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