qs_tddfpt2_methods.F File Reference

#include "./base/base_uses.f90"

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Modules
module	qs_tddfpt2_methods

Functions/Subroutines
subroutine, public	qs_tddfpt2_methods::tddfpt (qs_env, calc_forces, rixs_env)
	Perform TDDFPT calculation. If calc_forces then it also builds the response vector for the Z-vector method and calculates some contributions to the force.
subroutine, public	qs_tddfpt2_methods::tddfpt_input (qs_env, do_hfx, do_admm, do_exck, do_hfxsr, do_hfxlr, xc_section, tddfpt_print_section, lri_section, hfxsr_section)
	TDDFPT input.
subroutine, public	qs_tddfpt2_methods::tddfpt_energies (qs_env, nstates, nspins, work_matrices, tddfpt_control, logger, tddfpt_print_section, evects, evals, gs_mos, tddfpt_section, s_evects, matrix_s, kernel_env, matrix_ks, sub_env, ostrength, dipole_op_mos_occ, mult, xc_section, full_kernel_env, kernel_env_admm_aux)
	The energy calculation has been moved to its own subroutine.