dm_ls_scf_qs.F File Reference

#include "./base/base_uses.f90"

Go to the source code of this file.

Modules
module	dm_ls_scf_qs
	Routines for a linear scaling quickstep SCF run based on the density matrix, with a focus on the interface between dm_ls_scf and qs.

Functions/Subroutines
subroutine, public	dm_ls_scf_qs::matrix_ls_create (matrix_ls, matrix_qs, ls_mstruct)
	create a matrix for use (and as a template) in ls based on a qs template
subroutine, public	dm_ls_scf_qs::matrix_qs_to_ls (matrix_ls, matrix_qs, ls_mstruct, covariant)
	first link to QS, copy a QS matrix to LS matrix used to isolate QS style matrices from LS style will be useful for future features (e.g. precision, symmetry, blocking, ...)
subroutine, public	dm_ls_scf_qs::matrix_ls_to_qs (matrix_qs, matrix_ls, ls_mstruct, covariant, keep_sparsity)
	second link to QS, copy a LS matrix to QS matrix used to isolate QS style matrices from LS style will be useful for future features (e.g. precision, symmetry, blocking, ...)
subroutine, public	dm_ls_scf_qs::matrix_decluster (matrix_out, matrix_in, ls_mstruct)
	Reverses molecular blocking and reduction to single precision if enabled.
subroutine, public	dm_ls_scf_qs::ls_scf_init_qs (qs_env)
	further required initialization of QS. Might be factored-out since this seems common code with the other SCF.
subroutine, public	dm_ls_scf_qs::ls_scf_qs_atomic_guess (qs_env, ls_scf_env, energy, nonscf)
	get an atomic initial guess
subroutine, public	dm_ls_scf_qs::ls_scf_dm_to_ks (qs_env, ls_scf_env, energy_new, iscf)
	use the density matrix in ls_scf_env to compute the new energy and KS matrix
subroutine, public	dm_ls_scf_qs::ls_nonscf_ks (qs_env, ls_scf_env, energy_new)
	use the external density in ls_scf_env to compute the new KS matrix
subroutine, public	dm_ls_scf_qs::ls_nonscf_energy (qs_env, ls_scf_env)
	use the new density matrix in ls_scf_env to compute the new energy
subroutine, public	dm_ls_scf_qs::write_matrix_to_cube (qs_env, ls_scf_env, matrix_p_ls, unit_nr, title, stride)
	...
subroutine, public	dm_ls_scf_qs::rho_mixing_ls_init (qs_env, ls_scf_env)
	Initialize g-space density mixing.