dm_ls_scf_methods.F File Reference

#include "./base/base_uses.f90"

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Modules
module	dm_ls_scf_methods
	lower level routines for linear scaling SCF

Functions/Subroutines
subroutine, public	dm_ls_scf_methods::ls_scf_init_matrix_s (matrix_s, ls_scf_env)
	initialize S matrix related properties (sqrt, inverse...) Might be factored-out since this seems common code with the other SCF. More...
subroutine, public	dm_ls_scf_methods::compute_matrix_preconditioner (matrix_s, preconditioner_type, ls_mstruct, matrix_bs_sqrt, matrix_bs_sqrt_inv, threshold, order, eps_lanczos, max_iter_lanczos)
	compute for a block positive definite matrix s (bs) the sqrt(bs) and inv(sqrt(bs)) More...
subroutine, public	dm_ls_scf_methods::apply_matrix_preconditioner (matrix, direction, matrix_bs_sqrt, matrix_bs_sqrt_inv)
	apply a preconditioner either forward (precondition) inv(sqrt(bs)) * A * inv(sqrt(bs)) backward (restore to old form) sqrt(bs) * A * sqrt(bs) More...
subroutine, public	dm_ls_scf_methods::density_matrix_sign (matrix_p, mu, fixed_mu, sign_method, sign_order, matrix_ks, matrix_s, matrix_s_inv, nelectron, threshold, sign_symmetric, submatrix_sign_method, matrix_s_sqrt_inv)
	compute the density matrix with a trace that is close to nelectron. take a mu as input, and improve by bisection as needed. More...
subroutine, public	dm_ls_scf_methods::density_matrix_sign_fixed_mu (matrix_p, trace, mu, sign_method, sign_order, matrix_ks, matrix_s, matrix_s_inv, threshold, sign_symmetric, submatrix_sign_method, matrix_s_sqrt_inv)
	for a fixed mu, compute the corresponding density matrix and its trace More...
subroutine, public	dm_ls_scf_methods::density_matrix_trs4 (matrix_p, matrix_ks, matrix_s_sqrt_inv, nelectron, threshold, e_homo, e_lumo, e_mu, dynamic_threshold, matrix_ks_deviation, max_iter_lanczos, eps_lanczos, converged)
	compute the density matrix using a trace-resetting algorithm More...
subroutine, public	dm_ls_scf_methods::density_matrix_tc2 (matrix_p, matrix_ks, matrix_s_sqrt_inv, nelectron, threshold, e_homo, e_lumo, non_monotonic, eps_lanczos, max_iter_lanczos)
	compute the density matrix using a non monotonic trace conserving algorithm based on SIAM DOI. 10.1137/130911585. 2014.04 created [Jonathan Mullin] More...
subroutine, public	dm_ls_scf_methods::compute_homo_lumo (matrix_k, matrix_p, eps_min, eps_max, threshold, max_iter_lanczos, eps_lanczos, homo, lumo, unit_nr)
	compute the homo and lumo given a KS matrix and a density matrix in the orthonormalized basis and the eps_min and eps_max, min and max eigenvalue of the ks matrix More...