xtb_parameters Module Reference

Read xTB parameters. More...

Functions/Subroutines
subroutine, public	xtb_parameters_init (param, gfn_type, element_symbol, parameter_file_path, parameter_file_name, para_env)
	...
subroutine, public	xtb_spinpol_init (param, gfn_type, element_symbol, parameter_file_path, spinpol_param_file_name, para_env)
	...
subroutine, public	xtb_spinpol_ext (param, gfn_type, xtb_control)
	...
subroutine, public	xtb_parameters_set (param)
	Read atom parameters for xTB Hamiltonian from input file.
subroutine, public	init_xtb_basis (param, gto_basis_set, ngauss, ngaussflex)
	...
real(kind=dp) function, public	xtb_set_kab (za, zb, xtb_control)
	...
logical function, public	metal (z)
	...
logical function, public	early3d (z)
	...
real(kind=dp) function, public	pp_gfn0 (za, zb)
	...

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,
		integer, intent(in)	gfn_type,
		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	...
gfn_type	...
element_symbol	...
parameter_file_path	...
parameter_file_name	...
para_env	...

Definition at line 204 of file xtb_parameters.F.

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xtb_spinpol_init()

subroutine, public xtb_parameters::xtb_spinpol_init	(	type(xtb_atom_type), pointer	param,
		integer, intent(in)	gfn_type,
		character(len=2), intent(in)	element_symbol,
		character(len=*), intent(in)	parameter_file_path,
		character(len=*), intent(in)	spinpol_param_file_name,
		type(mp_para_env_type), pointer	para_env )

...

Parameters

param	...
gfn_type	...
element_symbol	...
parameter_file_path	...
spinpol_param_file_name	...
para_env	...

Definition at line 503 of file xtb_parameters.F.

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xtb_spinpol_ext()

subroutine, public xtb_parameters::xtb_spinpol_ext	(	type(xtb_atom_type), pointer	param,
		integer, intent(in)	gfn_type,
		type(xtb_control_type), intent(in), pointer	xtb_control )

...

Parameters

param	...
gfn_type	...
xtb_control	...

Definition at line 561 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 604 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,
		integer, dimension(:), intent(in), optional	ngaussflex )

...

Parameters

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

Definition at line 682 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 751 of file xtb_parameters.F.

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metal()

logical function, public xtb_parameters::metal

(

integer

z

)

...

Parameters

z

...

Returns

...

Definition at line 875 of file xtb_parameters.F.

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early3d()

logical function, public xtb_parameters::early3d

(

integer

z

)

...

Parameters

z

...

Returns

...

Definition at line 893 of file xtb_parameters.F.

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pp_gfn0()

real(kind=dp) function, public xtb_parameters::pp_gfn0	(	integer	za,
		integer	zb )

...

Parameters

za	...
zb	...

Returns

...

Definition at line 908 of file xtb_parameters.F.

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