Documentation for module s_square_methods

methods related to S**2 (ie. spin)

source: s_square_methods.F
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public Subroutines/Functions:

compute s square of the single determinant defined by the by the spin up and spin down orbitals
restrains/constrains the value of s2 in a calculation

SUBROUTINEcompute_s_square(mos, matrix_s, s_square, s_square_ideal, mo_derivs, strength)

compute s square of the single determinant defined by the by the spin up and spin down orbitals

Arguments:
POINTER
:: mos(:) input
POINTER
:: matrix_s(:) input
REAL(dp)
:: s_square out
REAL(dp)
:: s_square_ideal out
OPTIONAL, POINTER
:: mo_derivs(:) inout if present, add the derivative of s_square wrt mos to mo_derivs
REAL(dp),
OPTIONAL
:: strength ...

SUBROUTINEs2_restraint(mos, matrix_s, mo_derivs, energy, s2_restraint_control, just_energy)

restrains/constrains the value of s2 in a calculation

Arguments:
POINTER
:: mos(:) input
POINTER
:: matrix_s(:) input
POINTER
:: mo_derivs(:) inout if present, add the derivative of s_square wrt mos to mo_derivs
REAL(dp)
:: energy ...
POINTER
:: s2_restraint_control ...
LOGICAL
:: just_energy ...