s_square_methods.F File Reference

#include "./base/base_uses.f90"

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Modules
module	s_square_methods
	Methods related to (\cal S)^2 (i.e. spin)

Functions/Subroutines
subroutine, public	s_square_methods::compute_s_square (mos, matrix_s, s_square, s_square_ideal, mo_derivs, strength)
	Compute the expectation value <(\cal S)^2> of the single determinant defined by the spin up (alpha) and spin down (beta) orbitals.
subroutine, public	s_square_methods::s2_restraint (mos, matrix_s, mo_derivs, energy, s2_restraint_control, just_energy)
	restrains/constrains the value of s2 in a calculation