tblite_data_covrad::get_covalent_rad Interface Reference

Covalent radii for DFT-D3 coordination number. More...

Public Member Functions
elemental real(wp) function	get_covalent_rad_num (num)
	Get covalent radius for a given atomic number.
elemental real(wp) function	get_covalent_rad_sym (sym)
	Get covalent radius for a given element symbol.

Detailed Description

Covalent radii for DFT-D3 coordination number.

Member Function/Subroutine Documentation

get_covalent_rad_num()

elemental real(wp) function tblite_data_covrad::get_covalent_rad::get_covalent_rad_num

(

integer, intent(in)

num

)

Get covalent radius for a given atomic number.

Parameters

[in]

num

Atomic number

Returns

Covalent radius

get_covalent_rad_sym()

elemental real(wp) function tblite_data_covrad::get_covalent_rad::get_covalent_rad_sym

(

character(len=*), intent(in)

sym

)

Get covalent radius for a given element symbol.

Parameters

[in]

sym

Element symbol

Returns

Covalent radius

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

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