xas_tdp_utils.F File Reference

#include "./base/base_uses.f90"

Go to the source code of this file.

Modules
module	xas_tdp_utils
	Utilities for X-ray absorption spectroscopy using TDDFPT.

Functions/Subroutines
subroutine, public	xas_tdp_utils::setup_xas_tdp_prob (donor_state, qs_env, xas_tdp_env, xas_tdp_control)
	Builds the matrix that defines the XAS TDDFPT generalized eigenvalue problem to be solved for excitation energies omega. The problem has the form omega*G*C = M*C, where C contains the response orbitals coefficients. The matrix M and the metric G are stored in the given donor_state. More...
subroutine, public	xas_tdp_utils::solve_xas_tdp_prob (donor_state, xas_tdp_control, xas_tdp_env, qs_env, ex_type)
	Solves the XAS TDP generalized eigenvalue problem omega*C = matrix_tdp*C using standard full diagonalization methods. The problem is Hermitian (made that way even if not TDA) More...
subroutine, public	xas_tdp_utils::include_os_soc (donor_state, xas_tdp_env, xas_tdp_control, qs_env)
	Includes the SOC effects on the precomputed spin-conserving and spin-flip excitations from an open-shell calculation (UKS or ROKS). This is a perturbative treatment. More...
subroutine, public	xas_tdp_utils::include_rcs_soc (donor_state, xas_tdp_env, xas_tdp_control, qs_env)
	Includes the SOC effects on the precomputed restricted closed-shell singlet and triplet excitations. This is a perturbative treatmnent. More...
subroutine, public	xas_tdp_utils::rcs_amew_soc_elements (amew_soc, lr_soc, lr_overlap, domo_soc, pref_trace, pref_overall, pref_diags, symmetric)
	Computes the rcs SOC matrix elements between excited states AMEWs based on the LR orbitals. More...