pco_gbl Module Reference

Pseudo-continuum orbitals. More...

Functions/Subroutines
subroutine, public	generate_PCO_exponents (min_l, max_l, max_num, num_PCOs, alpha0, beta, exponents, thrs)
subroutine, public	rm_cont_gt_pco (thrs, exponents, min_l, max_l, no_cont_exps, max_num, n_c_shells, PCO_exponents, min_PCO_l, max_PCO_l, num_PCOs, max_num_PCOs)

Detailed Description

Pseudo-continuum orbitals.

Authors

D Darby-Lewis

Date

2019

Function/Subroutine Documentation

generate_PCO_exponents()

subroutine, public pco_gbl::generate_PCO_exponents	(	integer, intent(in)	min_l,
		integer, intent(in)	max_l,
		integer, intent(in)	max_num,
		integer, dimension(min_l:max_l), intent(in)	num_PCOs,
		real(kind=cfp), dimension(min_l:max_l), intent(in)	alpha0,
		real(kind=cfp), dimension(min_l:max_l), intent(in)	beta,
		real(kind=cfp), dimension(1:max_num,min_l:max_l), intent(inout)	exponents,
		real(kind=cfp), dimension(min_l:max_l), intent(inout)	thrs
	)

rm_cont_gt_pco()

subroutine, public pco_gbl::rm_cont_gt_pco	(	real(kind=cfp), dimension(min_pco_l:max_pco_l), intent(in)	thrs,
		real(kind=cfp), dimension(1:max_num,min_l:max_l), intent(inout)	exponents,
		integer, intent(in)	min_l,
		integer, intent(in)	max_l,
		integer, dimension(min_l:max_l), intent(in)	no_cont_exps,
		integer, intent(in)	max_num,
		integer	n_c_shells,
		real(kind=cfp), dimension(1:max_num_pcos,min_pco_l:max_pco_l), intent(in)	PCO_exponents,
		integer, intent(in)	min_PCO_l,
		integer, intent(in)	max_PCO_l,
		integer, dimension(min_pco_l:max_pco_l), intent(in)	num_PCOs,
		integer, intent(in)	max_num_PCOs
	)