mctc_data_atomicrad Module

@file mctc/data/atomicrad.f90 Provides atomic radii for all elements Atomic radii of the elements

M. Mantina, R. Valero, C. J. Cramer, and D. G. Truhlar, in CRC Handbook of Chemistry and Physics, 91st Edition (2010-2011), edited by W. M. Haynes (CRC Press, Boca Raton, FL, 2010), pages 9-49-9-50; corrected Nov. 17, 2010 for the 92nd edition.

Variables

Type	Visibility	Attributes		Name		Initial
real(kind=wp),	public,	parameter	::	atomic_rad(max_elem)	=	aatoau*[0.32_wp, 0.37_wp, 1.30_wp, 0.99_wp, 0.84_wp, 0.75_wp, 0.71_wp, 0.64_wp, 0.60_wp, 0.62_wp, 1.60_wp, 1.40_wp, 1.24_wp, 1.14_wp, 1.09_wp, 1.04_wp, 1.00_wp, 1.01_wp, 2.00_wp, 1.74_wp, 1.59_wp, 1.48_wp, 1.44_wp, 1.30_wp, 1.29_wp, 1.24_wp, 1.18_wp, 1.17_wp, 1.22_wp, 1.20_wp, 1.23_wp, 1.20_wp, 1.20_wp, 1.18_wp, 1.17_wp, 1.16_wp, 2.15_wp, 1.90_wp, 1.76_wp, 1.64_wp, 1.56_wp, 1.46_wp, 1.38_wp, 1.36_wp, 1.34_wp, 1.30_wp, 1.36_wp, 1.40_wp, 1.42_wp, 1.40_wp, 1.40_wp, 1.37_wp, 1.36_wp, 1.36_wp, 2.38_wp, 2.06_wp, 1.94_wp, 1.84_wp, 1.90_wp, 1.88_wp, 1.86_wp, 1.85_wp, 1.83_wp, 1.82_wp, 1.81_wp, 1.80_wp, 1.79_wp, 1.77_wp, 1.77_wp, 1.78_wp, 1.74_wp, 1.64_wp, 1.58_wp, 1.50_wp, 1.41_wp, 1.36_wp, 1.32_wp, 1.30_wp, 1.30_wp, 1.32_wp, 1.44_wp, 1.45_wp, 1.50_wp, 1.42_wp, 1.48_wp, 1.46_wp, 2.42_wp, 2.11_wp, 2.01_wp, 1.90_wp, 1.84_wp, 1.83_wp, 1.80_wp, 1.80_wp, 1.73_wp, 1.68_wp, 1.68_wp, 1.68_wp, 1.65_wp, 1.67_wp, 1.73_wp, 1.76_wp, 1.61_wp, 1.57_wp, 1.49_wp, 1.43_wp, 1.41_wp, 1.34_wp, 1.29_wp, 1.28_wp, 1.21_wp, 1.22_wp, 1.36_wp, 1.43_wp, 1.62_wp, 1.75_wp, 1.65_wp, 1.57_wp]	Atomic radii

Interfaces

public interface get_atomic_rad

Get atomic radius for a species

• private elemental function get_atomic_rad_symbol(symbol) result(radius)

  Get atomic radius for species with a given symbol

  Arguments

  Type	Intent	Optional	Attributes		Name
  character(len=*),	intent(in)			::	symbol	Element symbol

  Return Value real(kind=wp)

  atomic radius

• private elemental function get_atomic_rad_number(number) result(radius)

  Get atomic radius for species with a given atomic number

  Arguments

  Type	Intent	Optional	Attributes		Name
  integer,	intent(in)			::	number	Atomic number

  Return Value real(kind=wp)

  atomic radius