qs_tddfpt2_fhxc_forces.F File Reference

#include "./base/base_uses.f90"

Go to the source code of this file.

Modules
module	qs_tddfpt2_fhxc_forces

Functions/Subroutines
subroutine, public	qs_tddfpt2_fhxc_forces::fhxc_force (qs_env, ex_env, gs_mos, full_kernel, debug_forces)
	Calculate direct tddft forces. Calculate the three last terms of the response vector in equation 49 and the first term of \Lambda_munu in equation 51 in J. Chem. Theory Comput. 2022, 18, 7, 4186–4202 (https://doi.org/10.1021/acs.jctc.2c00144)
subroutine, public	qs_tddfpt2_fhxc_forces::stda_force (qs_env, ex_env, gs_mos, stda_env, sub_env, work, debug_forces)
	Simplified Tamm Dancoff approach (sTDA). Kernel contribution to forces.