rt_bse.F File Reference

#include "../base/base_uses.f90"

Go to the source code of this file.

Data Types
interface	rt_bse::get_sigma
interface	rt_bse::get_hartree

Modules
module	rt_bse
	Routines for the propagation via RT-BSE method.

Functions/Subroutines
subroutine, public	rt_bse::run_propagation_bse (force_env)
	Runs the electron-only real time BSE propagation.
subroutine, public	rt_bse::initialize_rtbse_env (rtbse_env)
	Calculates the initial values, based on restart/scf density, and other non-trivial values.
subroutine, public	rt_bse::initialize_singleparticle_hamiltonian (rtbse_env)
	Calculates the single particle Hamiltonian.
subroutine, public	rt_bse::initialize_hartree_potential (rtbse_env)
	Calculates the Hartree potential.
subroutine, public	rt_bse::initialize_cohsex_selfenergy (rtbse_env)
	Calculates the COHSEX reference self-energy.
real(kind=dp) function, public	rt_bse::rho_metric (rho_new, rho_old, nspin, workspace_opt)
	Determines the metric for the density matrix, used for convergence criterion.
subroutine, public	rt_bse::antiherm_metric (real_fm, imag_fm, workspace, metric)
	Determines the metric of the antihermitian part of the matrix.
subroutine, public	rt_bse::propagate_density (rtbse_env, exponential, rho_old, rho_new)
	Updates the density in rtbse_env, using the provided exponential The new density is saved to a different matrix, which enables for comparison of matrices.
subroutine, public	rt_bse::get_electron_number (rtbse_env, rho, electron_n_re, electron_n_im)
	Outputs the number of electrons in the system from the density matrix.
subroutine, public	rt_bse::get_idempotence_deviation (rtbse_env, rho, deviation_metric)
	Outputs the deviation from idempotence of density matrix.
subroutine, public	rt_bse::init_hartree (rtbse_env, v_dbcsr)
	Creates the RI matrix and populates it with correct values.
subroutine, public	rt_bse::cp_cfm_gexp (amatrix, bmatrix, exponential, eig_scale_opt, work_opt)
	Calculates the exponential of a matrix in a generalized eigenvalue problem. Specifically, it assumes we have a Hermitian matrix A in the eigenvalue problem AX = BXE, where B is some overlap matrix and E is a diagonal matrix of real eigenvalues. Then, it calculates exp(B^(-1) A) = X exp(E) X^C B.