preconditioner.F File Reference

#include "./base/base_uses.f90"

Go to the source code of this file.

Data Types
interface	preconditioner::apply_preconditioner

Modules
module	preconditioner
	computes preconditioners, and implements methods to apply them currently used in qs_ot

Functions/Subroutines
subroutine, public	preconditioner::make_preconditioner (preconditioner_env, precon_type, solver_type, matrix_h, matrix_s, matrix_t, mo_set, energy_gap, convert_precond_to_dbcsr, chol_type)
	...
subroutine, public	preconditioner::make_preconditioner_complex_full_all (preconditioner_env, matrix_c_re, matrix_c_im, matrix_h_re, matrix_h_im, matrix_s_re, matrix_s_im, mo_set, energy_gap, solver_type)
	Construct FULL_ALL directly from one complex H(k), S(k), and C(k) channel.
subroutine, public	preconditioner::make_preconditioner_complex_full_single (preconditioner_env, matrix_h_re, matrix_h_im, matrix_s_re, matrix_s_im, mo_set, energy_gap, solver_type)
	Construct a complex FULL_SINGLE preconditioner from H(k) and S(k).
subroutine, public	preconditioner::make_preconditioner_complex_fermi_low_rank (preconditioner_env, matrix_c_re, matrix_c_im, matrix_h_re, matrix_h_im, matrix_s_re, matrix_s_im, energy_gap, max_rank, solver_type)
	Construct FERMI_LOW_RANK directly for one complex k-point channel.
subroutine, public	preconditioner::make_preconditioner_complex_full_all_covariant (preconditioner_env, matrix_c_re, matrix_c_im, matrix_h_re, matrix_h_im, matrix_s_re, matrix_s_im, energy_gap, solver_type, occupation_signature)
	Construct rotation-covariant FULL_ALL for one complex k-point channel.
subroutine, public	preconditioner::make_preconditioner_complex_full_single_inverse (preconditioner_env, matrix_c_re, matrix_c_im, matrix_h_re, matrix_h_im, matrix_s_re, matrix_s_im, energy_gap, solver_type)
	Construct a complex FULL_SINGLE_INVERSE preconditioner without discarding Im(H,S,C).
subroutine, public	preconditioner::make_preconditioner_complex_full_s_inverse (preconditioner_env, matrix_s_re, matrix_s_im, solver_type)
	Construct a complex FULL_S_INVERSE preconditioner.
subroutine, public	preconditioner::make_preconditioner_complex_full_kinetic (preconditioner_env, matrix_t_re, matrix_t_im, matrix_s_re, matrix_s_im, energy_gap, solver_type)
	Construct a complex FULL_KINETIC preconditioner.
subroutine, public	preconditioner::dbcsr_pair_to_cfm (matrix_re, matrix_im, preconditioner_env, matrix_name, matrix)
	Copy a real/imaginary DBCSR pair to one distributed complex full matrix.
subroutine, public	preconditioner::restart_preconditioner (qs_env, preconditioner, prec_type, nspins)
	Allows for a restart of the preconditioner depending on the method it purges all arrays or keeps them.
subroutine, public	preconditioner::prepare_preconditioner (qs_env, mos, matrix_ks, matrix_s, ot_preconditioner, prec_type, solver_type, energy_gap, nspins, has_unit_metric, convert_to_dbcsr, chol_type, full_mo_set, chebyshev_degree, low_rank_base, fermi_low_rank_max_rank, lattice_fft, lattice_fft_local_cells)
	...