atom.f90 File Reference

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Functions/Subroutines
subroutine	atom (sol, ptnucl, zn, nst, n, l, k, occ, xctype, xcgrad, nr, r, eval, rho, vr, rwf)
pure subroutine	splintwp (n, wp, f, g)

Function/Subroutine Documentation

atom()

subroutine atom	(	real(8), intent(in)	sol,
		logical, intent(in)	ptnucl,
		real(8), intent(in)	zn,
		integer, intent(in)	nst,
		integer, dimension(nst), intent(in)	n,
		integer, dimension(nst), intent(in)	l,
		integer, dimension(nst), intent(in)	k,
		real(8), dimension(nst), intent(inout)	occ,
		integer, dimension(3), intent(in)	xctype,
		integer, intent(in)	xcgrad,
		integer, intent(in)	nr,
		real(8), dimension(nr), intent(in)	r,
		real(8), dimension(nst), intent(out)	eval,
		real(8), dimension(nr), intent(out)	rho,
		real(8), dimension(nr), intent(out)	vr,
		real(8), dimension(nr,2,nst), intent(out)	rwf
	)

Definition at line 9 of file atom.f90.

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splintwp()

pure subroutine atom::splintwp	(	integer, intent(in)	n,
		real(8), dimension(*), intent(in)	wp,
		real(8), dimension(n), intent(in)	f,
		real(8), dimension(n), intent(out)	g
	)

Definition at line 183 of file atom.f90.

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