special_functions_gbl::real_harmonics_obj Type Reference

Object used to evaluate real spherical and solid harmonics. More...

Public Member Functions
procedure	calc_resh_coefficients (this, l)
procedure	calc_solh_coefficients (this, l)
procedure	resh (this, sh, x, y, z, l)
	Calculates the real spherical harmonics assuming that the input values X,Y,Z lie on the unit sphere.
procedure	solh (this, sh, x, y, z, l)
	Calculates the real solid harmonic.
procedure	precalculate_Xlm_for_CGTO_center precalculate_xlm_for_cgto_center
procedure	precalculate_Xlm_for_CGTO_product_center precalculate_xlm_for_cgto_product_center

Detailed Description

Object used to evaluate real spherical and solid harmonics.

Member Function/Subroutine Documentation

calc_resh_coefficients()

procedure special_functions_gbl::real_harmonics_obj::calc_resh_coefficients	(	class(real_harmonics_obj)	this,
		integer, intent(in)	l )

calc_solh_coefficients()

procedure special_functions_gbl::real_harmonics_obj::calc_solh_coefficients	(	class(real_harmonics_obj)	this,
		integer, intent(in)	l )

precalculate_Xlm_for_CGTO_center()

procedure special_functions_gbl::real_harmonics_obj::precalculate_Xlm_for_CGTO_center

precalculate_Xlm_for_CGTO_product_center()

procedure special_functions_gbl::real_harmonics_obj::precalculate_Xlm_for_CGTO_product_center

resh()

procedure special_functions_gbl::real_harmonics_obj::resh	(	class(real_harmonics_obj)	this,
		real(kind=cfp), dimension(-l:l,0:l), intent(out)	sh,
		real(kind=cfp), intent(in)	x,
		real(kind=cfp), intent(in)	y,
		real(kind=cfp), intent(in)	z,
		integer, intent(in)	l )

Calculates the real spherical harmonics assuming that the input values X,Y,Z lie on the unit sphere.

Warning

This routine is not threadsafe unless calc_resh_coefficients was called before the parallel region for high enough L to ensure the coefficients are never recalculated while using this routine.

solh()

procedure special_functions_gbl::real_harmonics_obj::solh	(	class(real_harmonics_obj)	this,
		real(kind=cfp), dimension(-l:l,0:l+1), intent(out)	sh,
		real(kind=cfp), intent(in)	x,
		real(kind=cfp), intent(in)	y,
		real(kind=cfp), intent(in)	z,
		integer, intent(in)	l )

Calculates the real solid harmonic.

Warning

This routine is not threadsafe unless calc_solh_coefficients was called before the parallel region for high enough L to ensure the coefficients are never recalculated while using this routine.

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

• /scratch.ssd/codes/ukrmol-in-git/source/gbtolib/source/special_functions.f90