tblite_solvation_data::get_vdw_rad_d3 Interface Reference

Get D3 van-der-Waals radius for a species. More...

Public Member Functions
elemental real(wp) function	get_vdw_rad_d3_sym (symbol)
	Get van-der-Waals radius for species with a given symbol.
elemental real(wp) function	get_vdw_rad_d3_num (number)
	Get van-der-Waals radius for species with a given atomic number.

Detailed Description

Get D3 van-der-Waals radius for a species.

Member Function/Subroutine Documentation

get_vdw_rad_d3_num()

elemental real(wp) function tblite_solvation_data::get_vdw_rad_d3::get_vdw_rad_d3_num

(

integer, intent(in)

number

)

Get van-der-Waals radius for species with a given atomic number.

Parameters

[in]

number

Atomic number

Returns

van-der-Waals radius

get_vdw_rad_d3_sym()

elemental real(wp) function tblite_solvation_data::get_vdw_rad_d3::get_vdw_rad_d3_sym

(

character(len=*), intent(in)

symbol

)

Get van-der-Waals radius for species with a given symbol.

Parameters

[in]

symbol

Element symbol

Returns

van-der-Waals radius

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The documentation for this interface was generated from the following file:

• /home/runner/work/tblite/tblite/src/tblite/solvation/data.f90