qs_linres_methods.F File Reference

#include "./base/base_uses.f90"

Go to the source code of this file.

Modules
module	qs_linres_methods
	localize wavefunctions linear response scf

Functions/Subroutines
subroutine, public	qs_linres_methods::linres_localize (qs_env, linres_control, nspins, centers_only)
	Find the centers and spreads of the wfn, if required apply a localization algorithm. More...
subroutine, public	qs_linres_methods::linres_solver (p_env, qs_env, psi1, h1_psi0, psi0_order, iounit, should_stop)
	scf loop to optimize the first order wavefunctions (psi1) given a perturbation as an operator applied to the ground state orbitals (h1_psi0) psi1 is defined wrt psi0_order (can be a subset of the occupied space) The reference ground state is defined through qs_env (density and ground state MOs) psi1 is orthogonal to the occupied orbitals in the ground state MO set (qs_envmos) More...
subroutine, public	qs_linres_methods::linres_write_restart (qs_env, linres_section, vec, ivec, tag, ind)
	... More...
subroutine, public	qs_linres_methods::linres_read_restart (qs_env, linres_section, vec, ivec, tag, ind)
	... More...