qs_tddfpt2_stda_utils.F File Reference

#include "./base/base_uses.f90"

Go to the source code of this file.

Modules
module	qs_tddfpt2_stda_utils
	Simplified Tamm Dancoff approach (sTDA).

Functions/Subroutines
subroutine, public	qs_tddfpt2_stda_utils::stda_init_matrices (qs_env, stda_kernel, sub_env, work, tddfpt_control)
	Calculate sTDA matrices. More...
subroutine, public	qs_tddfpt2_stda_utils::setup_gamma (qs_env, stda_env, sub_env, gamma_matrix, ndim)
	Calculate sTDA exchange-type contributions. More...
subroutine, public	qs_tddfpt2_stda_utils::get_lowdin_mo_coefficients (qs_env, sub_env, work)
	Calculate Lowdin MO coefficients. More...
subroutine, public	qs_tddfpt2_stda_utils::get_lowdin_x (shalf, xvec, xt)
	Calculate Lowdin transformed Davidson trial vector X shalf (dbcsr), xvec, xt (fm) are defined in the same sub_env. More...
subroutine, public	qs_tddfpt2_stda_utils::stda_calculate_kernel (qs_env, stda_control, stda_env, sub_env, work, is_rks_triplets, X, res)
	...Calculate the sTDA kernel contribution by contracting the Lowdin MO coefficients – transition charges with the Coulomb-type or exchange-type integrals More...