qs_ot_scf.F File Reference

#include "./base/base_uses.f90"

Go to the source code of this file.

Modules
module	qs_ot_scf
	basic functionality for using ot in the scf routines.

Functions/Subroutines
subroutine, public	qs_ot_scf::ot_scf_read_input (qs_ot_env, scf_section)
	...
subroutine, public	qs_ot_scf::ot_scf_mini (mo_array, matrix_dedc, smear, matrix_s, energy, energy_only, delta, qs_ot_env)
	performs the actual minimisation, needs only limited info updated for restricted calculations matrix_dedc is the derivative of the energy with respect to the orbitals (except for a factor 2*fi) a null pointer for matrix_s implies that matrix_s is the unit matrix
subroutine, public	qs_ot_scf::ot_scf_init (mo_array, matrix_s, qs_ot_env, matrix_ks, broyden_adaptive_sigma)
	initialises qs_ot_env so that mo_coeff is the current point and that the minization can be started.
subroutine, public	qs_ot_scf::ot_scf_destroy (qs_ot_env)
	...