ec_diag_solver.F File Reference

#include "./base/base_uses.f90"

Go to the source code of this file.

Modules
module	ec_diag_solver
	Routines for an energy correction on top of a Kohn-Sham calculation.

Functions/Subroutines
subroutine, public	ec_diag_solver::ec_diag_solver_gamma (qs_env, ec_env, matrix_ks, matrix_s, matrix_p, matrix_w)
	Solve KS equation using diagonalization.
subroutine, public	ec_diag_solver::ec_diag_solver_kp (qs_env, ec_env, matrix_ks, matrix_s, matrix_p, matrix_w)
	Solve Kpoint-KS equation using diagonalization.
subroutine, public	ec_diag_solver::ec_ot_diag_solver (qs_env, ec_env, matrix_ks, matrix_s, matrix_p, matrix_w)
	Use OT-diagonalziation to obtain density matrix from Harris Kohn-Sham matrix Initial guess of density matrix is either the atomic block initial guess from SCF or the ground-state density matrix. The latter only works if the same basis is used.
subroutine, public	ec_diag_solver::ec_ls_init (qs_env, matrix_ks, matrix_s)
	Solve the Harris functional by linear scaling density purification scheme, instead of the diagonalization performed in ec_diag_solver.
subroutine, public	ec_diag_solver::ec_ls_solver (qs_env, matrix_p, matrix_w, ec_ls_method)
	Solve the Harris functional by linear scaling density purification scheme, instead of the diagonalization performed in ec_diag_solver.