groups fairly general SCF methods, so that modules other than qs_scf can use them too split off from qs_scf to reduce dependencies More...

Classes
interface	combine_ks_matrices
Functions
subroutine, public	scf_env_density_mixing (p_mix_new, mixing_store, rho_ao, para_env, iter_delta, iter_count, diis, invert, error)
	perform (if requested) a density mixing
subroutine, public	eigensolver (matrix_ks, mo_set, ortho, work, do_level_shift, level_shift, cholesky_method, use_jacobi, jacobi_threshold, error)
	Diagonalise the Kohn-Sham matrix to get a new set of MO eigen- vectors and MO eigenvalues. ks will be modified.
subroutine, public	simple_eigensolver (matrix_ks, mo_set, work, do_level_shift, level_shift, use_jacobi, jacobi_threshold, error)
subroutine, public	cp_sm_mix (m1, m2, p_mix, delta, para_env, m3, error)
	Perform a mixing of the given matrixes into the first matrix m1 = m2 + p_mix (m1-m2)
subroutine	combine_ks_matrices_1 (ksa, ksb, occa, occb, roks_parameter, error)
subroutine	combine_ks_matrices_2 (ksa, ksb, occa, occb, f, nalpha, nbeta, error)
Variables
CHARACTER(len=*), parameter, private	moduleN = 'qs_scf_methods'
REAL(KIND=dp), parameter	ratio = 0.25_dp

Detailed Description

groups fairly general SCF methods, so that modules other than qs_scf can use them too split off from qs_scf to reduce dependencies

History

Joost VandeVondele (03.2006)
combine_ks_matrices added (05.04.06,MK)
second ROKS scheme added (15.04.06,MK)
MO occupation management moved (29.08.2008,MK)

Function Documentation

subroutine qs_scf_methods::combine_ks_matrices_1	(	TYPE(cp_fm_type),pointer	ksa,
		TYPE(cp_fm_type),pointer	ksb,
		REAL(KIND=dp),dimension(:),intent(in)	occa,
		REAL(KIND=dp),dimension(:),intent(in)	occb,
		REAL(KIND=dp),dimension(0:2, 0:2, 1:2),intent(in)	roks_parameter,
		TYPE(cp_error_type),intent(inout)	error
	)		`[private]`

Definition at line 411 of file qs_scf_methods.f90.

References cp_fm_struct::cp_fm_struct_equivalent(), and timings::timeset().

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subroutine qs_scf_methods::combine_ks_matrices_2	(	TYPE(cp_fm_type),pointer	ksa,
		TYPE(cp_fm_type),pointer	ksb,
		REAL(KIND=dp),dimension(:),intent(in)	occa,
		REAL(KIND=dp),dimension(:),intent(in)	occb,
		REAL(KIND=dp),intent(in)	f,
		INTEGER,intent(in)	nalpha,
		INTEGER,intent(in)	nbeta,
		TYPE(cp_error_type),intent(inout)	error
	)		`[private]`

Definition at line 485 of file qs_scf_methods.f90.

References cp_fm_struct::cp_fm_struct_equivalent(), and timings::timeset().

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subroutine,public qs_scf_methods::cp_sm_mix	(	TYPE(cp_dbcsr_type),pointer	m1,
		TYPE(cp_dbcsr_type),pointer	m2,
		REAL(KIND=dp),intent(in)	p_mix,
		REAL(KIND=dp),intent(out)	delta,
		TYPE(cp_para_env_type),pointer	para_env,
		TYPE(cp_dbcsr_type),optional,pointer	m3,
		TYPE(cp_error_type),intent(inout)	error
	)

Perform a mixing of the given matrixes into the first matrix m1 = m2 + p_mix (m1-m2)

Parameters:

m	1: first (new) matrix, is modified
m	2: the second (old) matrix
p_mix	how much m1 is conserved (0: none, 1: all)
delta	maximum norm of m1-m2
error	variable to control error logging, stopping,... see module cp_error_handling

Note:: if you what to store the result in m2 swap m1 and m2 an use (1-pmix) as pmix para_env should be removed (embedded in matrix)

History: 02.2003 rewamped [fawzi]

Author:: fawzi

Definition at line 352 of file qs_scf_methods.f90.

References CPPostcondition, and timings::timeset().

Referenced by qs_gspace_mixing::gspace_density_mixing(), scf_env_density_mixing(), and qs_gspace_mixing::self_consistency_check().

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subroutine,public qs_scf_methods::eigensolver	(	TYPE(cp_fm_type),pointer	matrix_ks,
		TYPE(mo_set_type),pointer	mo_set,
		TYPE(cp_fm_type),pointer	ortho,
		TYPE(cp_fm_type),pointer	work,
		LOGICAL,intent(in)	do_level_shift,
		REAL(KIND=dp),intent(in)	level_shift,
		INTEGER,intent(inout)	cholesky_method,
		LOGICAL,intent(in)	use_jacobi,
		REAL(KIND=dp),intent(in)	jacobi_threshold,
		TYPE(cp_error_type),intent(inout)	error
	)

Diagonalise the Kohn-Sham matrix to get a new set of MO eigen- vectors and MO eigenvalues. ks will be modified.

Author:: Matthias Krack

Date:: 01.05.2001

Version:: 1.0

Definition at line 153 of file qs_scf_methods.f90.

References input_constants::cholesky_inverse, cp_fm_diag::choose_eigv_solver(), qs_mo_types::correct_mo_eigenvalues(), cp_fm_cholesky::cp_fm_cholesky_reduce(), cp_fm_basic_linalg::cp_fm_gemm(), cp_fm_types::cp_fm_get_element(), error, termination::stop_program(), and timings::timeset().

Referenced by qs_initial_guess::calculate_first_density_matrix(), and mp2::mp2_main().

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subroutine,public qs_scf_methods::scf_env_density_mixing	(	TYPE(cp_dbcsr_p_type),dimension(:),pointer	p_mix_new,
		TYPE(mixing_storage_type),pointer	mixing_store,
		TYPE(cp_dbcsr_p_type),dimension(:),pointer	rho_ao,
		TYPE(cp_para_env_type),pointer	para_env,
		REAL(KIND=dp),intent(inout)	iter_delta,
		INTEGER,intent(in)	iter_count,
		LOGICAL,intent(in),optional	diis,
		LOGICAL,intent(in),optional	invert,
		TYPE(cp_error_type),intent(inout)	error
	)

perform (if requested) a density mixing

Parameters:

error variable to control error logging, stopping,... see module cp_error_handling

History: 02.2003 created [fawzi]

Author:: fawzi

Definition at line 85 of file qs_scf_methods.f90.

References cp_sm_mix(), error, and timings::timeset().

Referenced by qs_scf::scf_env_do_scf(), and xas_tp_scf::xas_do_tp_scf().

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subroutine,public qs_scf_methods::simple_eigensolver	(	TYPE(cp_fm_type),pointer	matrix_ks,
		TYPE(mo_set_type),pointer	mo_set,
		TYPE(cp_fm_type),pointer	work,
		LOGICAL,intent(in)	do_level_shift,
		REAL(KIND=dp),intent(in)	level_shift,
		LOGICAL,intent(in)	use_jacobi,
		REAL(KIND=dp),intent(in)	jacobi_threshold,
		TYPE(cp_error_type),intent(inout)	error
	)

Definition at line 269 of file qs_scf_methods.f90.

References cp_fm_diag::choose_eigv_solver(), qs_mo_types::correct_mo_eigenvalues(), cp_fm_basic_linalg::cp_fm_gemm(), cp_fm_types::cp_fm_get_element(), error, and timings::timeset().

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Variable Documentation

CHARACTER(len=*),parameter,private qs_scf_methods::moduleN = 'qs_scf_methods'

Definition at line 61 of file qs_scf_methods.f90.

REAL(KIND=dp),parameter qs_scf_methods::ratio = 0.25_dp

Definition at line 62 of file qs_scf_methods.f90.

qs_scf_methods Namespace Reference

Classes

Functions

Variables

Detailed Description

Function Documentation

Variable Documentation