qs_scf_subspace_math.F File Reference

Go to the source code of this file.

Modules
module	qs_scf_subspace_math
	Small, matrix-free mathematical kernels used by ADIIS.

Functions/Subroutines
subroutine, public	qs_scf_subspace_math::simplex_quadratic_minimize (hessian, linear, coeff, objective, status, preferred_index)
	Minimize a quadratic model over the probability simplex.
subroutine, public	qs_scf_subspace_math::qs_scf_subspace_build_adiis_model (pf_metric, newest, hessian, linear, valid)
	Construct the canonical ADIIS model relative to the newest history entry.
pure integer function, public	qs_scf_subspace_math::qs_scf_subspace_fifo_slot (generation)
	Select the next physical slot for a strict FIFO history.

Variables
integer, parameter, public	qs_scf_subspace_math::simplex_qp_success = 0
integer, parameter, public	qs_scf_subspace_math::simplex_qp_invalid_shape = 1
integer, parameter, public	qs_scf_subspace_math::simplex_qp_nonfinite_input = 2
integer, parameter, public	qs_scf_subspace_math::simplex_qp_iteration_limit = 3
integer, parameter, public	qs_scf_subspace_math::simplex_qp_pairwise_stationary = 4