qs_scf_diagonalization.F File Reference

#include "./base/base_uses.f90"

Go to the source code of this file.

Modules
module	qs_scf_diagonalization
	Different diagonalization schemes that can be used for the iterative solution of the eigenvalue problem.

Functions/Subroutines
subroutine, public	qs_scf_diagonalization::general_eigenproblem (scf_env, mos, matrix_ks, matrix_s, scf_control, scf_section, diis_step)
	the inner loop of scf, specific to diagonalization with S matrix basically, in goes the ks matrix out goes a new p matrix More...
subroutine, public	qs_scf_diagonalization::do_general_diag (scf_env, mos, matrix_ks, matrix_s, scf_control, scf_section, diis_step)
	... More...
subroutine, public	qs_scf_diagonalization::do_general_diag_kp (matrix_ks, matrix_s, kpoints, scf_env, scf_control, update_p, diis_step, diis_error, qs_env)
	Kpoint diagonalization routine Transforms matrices to kpoint, distributes kpoint groups, performs general diagonalization (no storgae of overlap decomposition), stores MOs, calculates occupation numbers, calculates density matrices in kpoint representation, transforms density matrices to real space. More...
subroutine, public	qs_scf_diagonalization::do_scf_diag_subspace (qs_env, scf_env, subspace_env, mos, rho, ks_env, scf_section, scf_control)
	inner loop within MOS subspace, to refine occupation and density, before next diagonalization of the Hamiltonian More...
subroutine, public	qs_scf_diagonalization::diag_subspace_allocate (subspace_env, qs_env, mos)
	... More...
subroutine, public	qs_scf_diagonalization::do_special_diag (scf_env, mos, matrix_ks, scf_control, scf_section, diis_step)
	the inner loop of scf, specific to diagonalization without S matrix basically, in goes the ks matrix out goes a new p matrix More...
subroutine, public	qs_scf_diagonalization::do_ot_diag (scf_env, mos, matrix_ks, matrix_s, scf_control, scf_section, diis_step)
	the inner loop of scf, specific to iterative diagonalization using OT with S matrix; basically, in goes the ks matrix out goes a new p matrix More...
subroutine, public	qs_scf_diagonalization::do_roks_diag (scf_env, mos, matrix_ks, matrix_s, scf_control, scf_section, diis_step, orthogonal_basis)
	Solve a set restricted open Kohn-Sham (ROKS) equations based on the alpha and beta Kohn-Sham matrices from unrestricted Kohn-Sham. More...
subroutine, public	qs_scf_diagonalization::do_block_krylov_diag (scf_env, mos, matrix_ks, scf_control, scf_section, check_moconv_only)
	iterative diagonalization using the block Krylov-space approach More...
subroutine, public	qs_scf_diagonalization::do_block_davidson_diag (qs_env, scf_env, mos, matrix_ks, matrix_s, scf_control, scf_section, check_moconv_only)
	iterative diagonalization using the block davidson space approach More...