computes preconditioners, and implements methods to apply them currently used in qs_ot More...

Functions/Subroutines
subroutine, public	make_complex_full_all (preconditioner_env, matrix_c0, matrix_h, matrix_s, c0_evals, energy_gap)
	Build the state-selective FULL_ALL operator for a complex k-point channel. The occupied/reference subspace is retained in its current gauge, while the orthogonal complement carries the spectrum of H(k).
subroutine, public	make_complex_full_single (preconditioner_env, matrix_h, matrix_s, energy_homo, energy_gap)
	Build the complex spectral FULL_SINGLE preconditioner.
subroutine, public	make_complex_fermi_low_rank (preconditioner_env, matrix_c0, matrix_h, matrix_s, energy_gap, max_rank, spectral_window, degeneracy_tolerance)
	Build the bounded low-rank spectral inverse for a complex k-point channel.
subroutine, public	make_complex_full_all_covariant (preconditioner_env, matrix_c0, matrix_h, matrix_s, energy_gap, occupation_signature)
	Build the gauge-covariant FULL_ALL inverse for a complex k-point channel.
subroutine, public	make_preconditioner_matrix (preconditioner_env, matrix_h, matrix_s, matrix_t, mo_coeff, energy_homo, eigenvalues_ot, energy_gap, my_solver_type)
	...
subroutine, public	make_complex_full_single_inverse (preconditioner_env, matrix_c0, matrix_h, matrix_s, energy_gap)
	Build a gauge-covariant FULL_SINGLE_INVERSE operator for a complex k-point channel.
subroutine, public	make_complex_full_s_inverse (preconditioner_env, matrix_s)
	Build the inverse complex overlap preconditioner.
subroutine, public	make_complex_full_kinetic (preconditioner_env, matrix_t, matrix_s, energy_gap)
	Build the inverse complex kinetic-plus-overlap preconditioner.

Detailed Description

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

History

[UB] 2009-05-13 Adding stable approximate inverse (full and sparse)

Author: Joost VandeVondele (09.2002)

Function/Subroutine Documentation

◆ make_complex_full_all()

subroutine, public preconditioner_makes::make_complex_full_all	(	type(preconditioner_type)	preconditioner_env,
		type(cp_cfm_type), intent(in)	matrix_c0,
		type(cp_cfm_type), intent(in)	matrix_h,
		type(cp_cfm_type), intent(in)	matrix_s,
		real(kind=dp), dimension(:), intent(in)	c0_evals,
		real(kind=dp), intent(in)	energy_gap )

Build the state-selective FULL_ALL operator for a complex k-point channel. The occupied/reference subspace is retained in its current gauge, while the orthogonal complement carries the spectrum of H(k).

Parameters

preconditioner_env	preconditioner storage
matrix_c0	complex reference orbitals, C^H S C = I
matrix_h	complex Hermitian k-point Hamiltonian
matrix_s	complex Hermitian k-point overlap
c0_evals	reference-orbital energies in the current OT gauge
energy_gap	denominator floor

Definition at line 102 of file preconditioner_makes.F.

Here is the call graph for this function:

Here is the caller graph for this function:

◆ make_complex_full_single()

subroutine, public preconditioner_makes::make_complex_full_single	(	type(preconditioner_type)	preconditioner_env,
		type(cp_cfm_type), intent(in)	matrix_h,
		type(cp_cfm_type), intent(in)	matrix_s,
		real(kind=dp), intent(in)	energy_homo,
		real(kind=dp), intent(in)	energy_gap )

Build the complex spectral FULL_SINGLE preconditioner.

Parameters

preconditioner_env	preconditioner storage
matrix_h	complex Hermitian k-point Hamiltonian
matrix_s	complex Hermitian k-point overlap
energy_homo	occupied spectral edge
energy_gap	denominator floor

Definition at line 234 of file preconditioner_makes.F.

Here is the call graph for this function:

Here is the caller graph for this function:

◆ make_complex_fermi_low_rank()

subroutine, public preconditioner_makes::make_complex_fermi_low_rank	(	type(preconditioner_type)	preconditioner_env,
		type(cp_cfm_type), intent(in)	matrix_c0,
		type(cp_cfm_type), intent(in)	matrix_h,
		type(cp_cfm_type), intent(in)	matrix_s,
		real(kind=dp), intent(in)	energy_gap,
		integer, intent(in)	max_rank,
		real(kind=dp), intent(in)	spectral_window,
		real(kind=dp), intent(in)	degeneracy_tolerance )

Build the bounded low-rank spectral inverse for a complex k-point channel.

Parameters

preconditioner_env	preconditioner storage
matrix_c0	complex active OT reference orbitals
matrix_h	complex Hermitian k-point Hamiltonian
matrix_s	complex Hermitian k-point overlap
energy_gap	denominator floor
max_rank	maximum retained complementary rank, or -1 for the full complement
spectral_window	overlap-inverse reference window
degeneracy_tolerance	relative tolerance for a rank-boundary cluster

Definition at line 317 of file preconditioner_makes.F.

Here is the call graph for this function:

Here is the caller graph for this function:

◆ make_complex_full_all_covariant()

subroutine, public preconditioner_makes::make_complex_full_all_covariant	(	type(preconditioner_type)	preconditioner_env,
		type(cp_cfm_type), intent(in)	matrix_c0,
		type(cp_cfm_type), intent(in)	matrix_h,
		type(cp_cfm_type), intent(in)	matrix_s,
		real(kind=dp), intent(in)	energy_gap,
		real(kind=dp), dimension(:, :), intent(in), optional	occupation_signature )

Build the gauge-covariant FULL_ALL inverse for a complex k-point channel.

  The occupied Rayleigh matrix C^H H C is diagonalized in a private complex gauge.
  Both gradients and results are transformed through that gauge during application.
  If occupation signatures are supplied, only orbitals with equal signatures are mixed.

Parameters

preconditioner_env	preconditioner storage
matrix_c0	complex active OT reference orbitals
matrix_h	complex Hermitian k-point Hamiltonian
matrix_s	complex Hermitian k-point overlap
energy_gap	denominator floor
occupation_signature	occupations that define the admissible private gauge

Definition at line 383 of file preconditioner_makes.F.

Here is the call graph for this function:

Here is the caller graph for this function:

◆ make_preconditioner_matrix()

subroutine, public preconditioner_makes::make_preconditioner_matrix	(	type(preconditioner_type)	preconditioner_env,
		type(dbcsr_type), pointer	matrix_h,
		type(dbcsr_type), optional, pointer	matrix_s,
		type(dbcsr_type), optional, pointer	matrix_t,
		type(cp_fm_type), intent(in)	mo_coeff,
		real(kind=dp)	energy_homo,
		real(kind=dp), dimension(:)	eigenvalues_ot,
		real(kind=dp)	energy_gap,
		integer	my_solver_type )

...

Parameters

preconditioner_env	...
matrix_h	...
matrix_s	...
matrix_t	...
mo_coeff	...
energy_homo	...
eigenvalues_ot	...
energy_gap	...
my_solver_type	...

Definition at line 520 of file preconditioner_makes.F.

Here is the call graph for this function:

Here is the caller graph for this function:

◆ make_complex_full_single_inverse()

subroutine, public preconditioner_makes::make_complex_full_single_inverse	(	type(preconditioner_type)	preconditioner_env,
		type(cp_cfm_type), intent(in)	matrix_c0,
		type(cp_cfm_type), intent(in)	matrix_h,
		type(cp_cfm_type), intent(in)	matrix_s,
		real(kind=dp), intent(in)	energy_gap )

Build a gauge-covariant FULL_SINGLE_INVERSE operator for a complex k-point channel.

Parameters

preconditioner_env	preconditioner storage
matrix_c0	complex reference orbitals, C^H S C = I
matrix_h	complex Hermitian k-point Hamiltonian
matrix_s	complex Hermitian k-point overlap
energy_gap	lower spectral bound of the positive operator

Definition at line 1316 of file preconditioner_makes.F.

Here is the call graph for this function:

Here is the caller graph for this function:

◆ make_complex_full_s_inverse()

subroutine, public preconditioner_makes::make_complex_full_s_inverse	(	type(preconditioner_type)	preconditioner_env,
		type(cp_cfm_type), intent(in)	matrix_s )

Build the inverse complex overlap preconditioner.

Parameters

preconditioner_env	preconditioner storage
matrix_s	complex Hermitian k-point overlap

Definition at line 1424 of file preconditioner_makes.F.

Here is the caller graph for this function:

◆ make_complex_full_kinetic()

subroutine, public preconditioner_makes::make_complex_full_kinetic	(	type(preconditioner_type)	preconditioner_env,
		type(cp_cfm_type), intent(in)	matrix_t,
		type(cp_cfm_type), intent(in)	matrix_s,
		real(kind=dp), intent(in)	energy_gap )

Build the inverse complex kinetic-plus-overlap preconditioner.

Parameters

preconditioner_env	preconditioner storage
matrix_t	complex Hermitian k-point kinetic operator
matrix_s	complex Hermitian k-point overlap
energy_gap	non-negative overlap shift

Definition at line 1440 of file preconditioner_makes.F.

Here is the call graph for this function:

Here is the caller graph for this function:

Functions/Subroutines

Detailed Description

Function/Subroutine Documentation

◆ make_complex_full_all()

◆ make_complex_full_single()

◆ make_complex_fermi_low_rank()

◆ make_complex_full_all_covariant()

◆ make_preconditioner_matrix()

◆ make_complex_full_single_inverse()

◆ make_complex_full_s_inverse()

◆ make_complex_full_kinetic()