xtb_parameters Module Reference

Read xTB parameters. More...

Functions/Subroutines
subroutine, public	xtb_parameters_init (param, element_symbol, parameter_file_path, parameter_file_name, para_env)
	... More...
subroutine, public	xtb_parameters_read (param, element_symbol, xtb_section)
	Read atom parameters for xTB Hamiltonian from input file. More...
subroutine, public	xtb_parameters_set (param)
	Read atom parameters for xTB Hamiltonian from input file. More...
subroutine, public	init_xtb_basis (param, gto_basis_set, ngauss)
	... More...
real(kind=dp) function, public	xtb_set_kab (za, zb, xtb_control)
	... More...

Detailed Description

Read xTB parameters.

Author

JGH (10.2018)

Function/Subroutine Documentation

xtb_parameters_init()

subroutine, public xtb_parameters::xtb_parameters_init	(	type(xtb_atom_type), pointer	param,
		character(len=2), intent(in)	element_symbol,
		character(len=*), intent(in)	parameter_file_path,
		character(len=*), intent(in)	parameter_file_name,
		type(mp_para_env_type), pointer	para_env
	)

...

Parameters

param	...
element_symbol	...
parameter_file_path	...
parameter_file_name	...
para_env	...

Definition at line 183 of file xtb_parameters.F.

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xtb_parameters_read()

subroutine, public xtb_parameters::xtb_parameters_read	(	type(xtb_atom_type), pointer	param,
		character(len=2), intent(in)	element_symbol,
		type(section_vals_type), pointer	xtb_section
	)

Read atom parameters for xTB Hamiltonian from input file.

Parameters

param	...
element_symbol	...
xtb_section	...

Definition at line 289 of file xtb_parameters.F.

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xtb_parameters_set()

subroutine, public xtb_parameters::xtb_parameters_set

(

type(xtb_atom_type), pointer

param

)

Read atom parameters for xTB Hamiltonian from input file.

Parameters

param

...

Definition at line 417 of file xtb_parameters.F.

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init_xtb_basis()

subroutine, public xtb_parameters::init_xtb_basis	(	type(xtb_atom_type), pointer	param,
		type(gto_basis_set_type), pointer	gto_basis_set,
		integer, intent(in)	ngauss
	)

...

Parameters

param	...
gto_basis_set	...
ngauss	...

Definition at line 493 of file xtb_parameters.F.

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xtb_set_kab()

real(kind=dp) function, public xtb_parameters::xtb_set_kab	(	integer, intent(in)	za,
		integer, intent(in)	zb,
		type(xtb_control_type), intent(in), pointer	xtb_control
	)

...

Parameters

za	...
zb	...
xtb_control	...

Returns

...

Definition at line 556 of file xtb_parameters.F.

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