pexsi_methods.F File Reference

#include "./base/base_uses.f90"

Go to the source code of this file.

Modules
module	pexsi_methods
	Methods using the PEXSI library to calculate the density matrix and related quantities using the Kohn-Sham and overlap matrices from the linear scaling quickstep SCF environment.

Functions/Subroutines
subroutine, public	pexsi_methods::pexsi_init_read_input (pexsi_section, pexsi_env)
	Read CP2K input section PEXSI and pass it to the PEXSI environment. More...
subroutine, public	pexsi_methods::pexsi_init_scf (ks_env, pexsi_env, template_matrix)
	Initializations needed before SCF. More...
subroutine, public	pexsi_methods::pexsi_finalize_scf (pexsi_env, mu_spin)
	Deallocations and post-processing after SCF. More...
subroutine, public	pexsi_methods::density_matrix_pexsi (pexsi_env, matrix_p, matrix_w, kTS, matrix_ks, matrix_s, nelectron_exact, mu, iscf, ispin)
	Calculate density matrix, energy-weighted density matrix and entropic energy contribution with the DFT driver of the PEXSI library. More...
subroutine, public	pexsi_methods::pexsi_set_convergence_tolerance (pexsi_env, delta_scf, eps_scf, initialize, check_convergence)
	Set PEXSI convergence tolerance (numElectronPEXSITolerance), adapted to the convergence error of the previous SCF step. The tolerance is calculated using an initial convergence threshold (tol_nel_initial) and a target convergence threshold (tol_nel_target): numElectronPEXSITolerance(delta_scf) = alpha*delta_scf+beta where alpha and beta are chosen such that numElectronPEXSITolerance(delta_scf_0) = tol_nel_initial numElectronPEXSITolerance(eps_scf) = tol_nel_target and delta_scf_0 is the initial SCF convergence error. More...
subroutine, public	pexsi_methods::pexsi_to_qs (ls_scf_env, qs_env, kTS, matrix_w)
	Pass energy weighted density matrix and entropic energy contribution to QS environment. More...