dm_propagation.F90 File Reference

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Modules
module	dm_propagation_oct_m

Data Types
type	dm_propagation_oct_m::dmp_t
	Density matrix dissipation. More...

Functions/Subroutines
subroutine, public	dm_propagation_oct_m::dm_propagation_init_run (adiabatic_st, namespace, space, gr, st, hm, mc)
	Initialise the adiabatic states prior to running TB propagation. More...
subroutine	dm_propagation_oct_m::dmp_init (this, namespace, st)
	Initialise an instance of density matrix dissipation. More...
subroutine, public	dm_propagation_oct_m::dm_propagation_run (dmp, namespace, space, gr, ions, st, mc, hm, ks, iter, dt, ext_partners, update_energy)
	Apply dissipation to a TD run via the Linblad formalism. More...
subroutine	dm_propagation_oct_m::orthogonality_check_ks (ik, st, gr)
	Check orthonality and electron number of TDKS wavefunctions We constructed the density matrix from the TDKS wavefunctions, as. More...
subroutine	dm_propagation_oct_m::construct_residuals (adiabatic_st, ik, st, gr, conj_psi_phi, resd)
	Construct the residual basis from the TDKS wavefunctions. More...
subroutine	dm_propagation_oct_m::construct_density_matrix (ik, st, conj_psi_phi, rho_mat)
	Construct the full density matrix in the adiabatic and residual basis. More...
subroutine	dm_propagation_oct_m::population_in_adiabatic (ik, st, rho_mat, pop)
	Calculate population in adiabatic basis. More...
subroutine	dm_propagation_oct_m::update_st (dmp, ik, gr, resd, st, rho_mat)
	Diagonalize the density matrix and update the wavefunction and occupation. More...
subroutine	dm_propagation_oct_m::update_wfc_occ (adiabatic_st, ik, st, gr, resd, rho_mat, occ)
	Transform the wavefunctions into real-space basis The wavefunctions in real-space basis are given by: More...
subroutine	dm_propagation_oct_m::update_wfc_occ_procrustes (adiabatic_st, ik, st, gr, resd, rho_mat, occ)
	Make TDKS wavefunctions continuous by maximizing their overlap. More...
subroutine	dm_propagation_oct_m::dissipation (dmp, bst, st, ik, dt, nn)
	Apply dissipation to the density matrix This subroutine applies the dissipation operator to the density matrix using Taylor expansion of the matrix exponential upto order 4. More...