qs_tddfpt2_eigensolver.F File Reference

#include "./base/base_uses.f90"

Go to the source code of this file.

Modules
module	qs_tddfpt2_eigensolver

Functions/Subroutines
subroutine, public	qs_tddfpt2_eigensolver::tddfpt_orthogonalize_psi1_psi0 (evects, s_c0_c0t, qs_env, gs_mos, evals, tddfpt_control, s_c0)
	Make TDDFPT trial vectors orthogonal to all occupied molecular orbitals.
subroutine, public	qs_tddfpt2_eigensolver::tddfpt_orthonormalize_psi1_psi1 (evects, nvects_new, s_evects, matrix_s)
	Make new TDDFPT trial vectors orthonormal to all previous trial vectors.
real(kind=dp) function, public	qs_tddfpt2_eigensolver::tddfpt_davidson_solver (evects, evals, s_evects, gs_mos, tddfpt_control, matrix_ks, qs_env, kernel_env, sub_env, logger, iter_unit, energy_unit, tddfpt_print_section, work_matrices)
	Perform Davidson iterations.