bse_properties.F File Reference

#include "./base/base_uses.f90"

Go to the source code of this file.

Data Types
type	bse_properties::exciton_descr_type

Modules
module	bse_properties
	Routines for computing excitonic properties, e.g. exciton diameter, from the BSE.

Functions/Subroutines
subroutine, public	bse_properties::get_oscillator_strengths (fm_eigvec_x, exc_ens, fm_dipole_ai_trunc, trans_mom_bse, oscill_str, polarizability_residues, mp2_env, homo_red, virtual_red, unit_nr, fm_eigvec_y)
	Compute and return BSE dipoles d_r^n = sqrt(2) sum_ia < ψ_i | r | ψ_a > ( X_ia^n + Y_ia^n ) and oscillator strengths f^n = 2/3 * Ω^n sum_r∈(x,y,z) ( d_r^n )^2 Prelim Ref.: Eqs. (23), (24) in J. Chem. Phys. 152, 044105 (2020); https://doi.org/10.1063/1.5123290.
subroutine, public	bse_properties::compute_absorption_spectrum (oscill_str, polarizability_residues, exc_ens, info_approximation, unit_nr, mp2_env)
	Computes and returns absorption spectrum for the frequency range and broadening provided by the user. Prelim Ref.: C. Ullrich, Time-Dependent Density-Functional Theory: Concepts and Applications (Oxford University Press, Oxford, 2012), Eq. 7.51.
subroutine, public	bse_properties::calculate_ntos (fm_x, fm_y, mo_coeff, homo, virtual, info_approximation, oscill_str, qs_env, unit_nr, mp2_env)
	...
subroutine, public	bse_properties::get_exciton_descriptors (exc_descr, fm_x_ia, fm_multipole_ij_trunc, fm_multipole_ab_trunc, fm_multipole_ai_trunc, i_exc, homo, virtual, fm_y_ia)
	...