qs_mo_methods::calculate_subspace_eigenvalues Interface Reference

Public Member Functions
subroutine	subspace_eigenvalues_ks_fm (orbitals, ks_matrix, evals_arg, ionode, scr, do_rotation, co_rotate, co_rotate_dbcsr)
	computes ritz values of a set of orbitals given a ks_matrix rotates the orbitals into eigenstates depending on do_rotation writes the evals to the screen depending on ionode/scr
subroutine	subspace_eigenvalues_ks_dbcsr (orbitals, ks_matrix, evals_arg, ionode, scr, do_rotation, co_rotate, para_env, blacs_env)
	...

Detailed Description

Definition at line 67 of file qs_mo_methods.F.

Member Function/Subroutine Documentation

subspace_eigenvalues_ks_fm()

subroutine qs_mo_methods::calculate_subspace_eigenvalues::subspace_eigenvalues_ks_fm	(	type(cp_fm_type), intent(in)	orbitals,
		type(dbcsr_type), pointer	ks_matrix,
		real(kind=dp), dimension(:), optional	evals_arg,
		logical, intent(in), optional	ionode,
		integer, intent(in), optional	scr,
		logical, intent(in), optional	do_rotation,
		type(cp_fm_type), intent(in), optional	co_rotate,
		type(dbcsr_type), optional, pointer	co_rotate_dbcsr
	)

computes ritz values of a set of orbitals given a ks_matrix rotates the orbitals into eigenstates depending on do_rotation writes the evals to the screen depending on ionode/scr

Parameters

orbitals	S-orthonormal orbitals
ks_matrix	Kohn-Sham matrix
evals_arg	optional, filled with the evals
ionode,scr	if present write to unit scr where ionode
scr	...
do_rotation	optional rotate orbitals (default=.TRUE.) note that rotating the orbitals is slower
co_rotate	an optional set of orbitals rotated by the same rotation matrix
co_rotate_dbcsr	...

History

08.2004 documented and added do_rotation [Joost VandeVondele] 09.2008 only compute eigenvalues if rotation is not needed

Definition at line 406 of file qs_mo_methods.F.

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subspace_eigenvalues_ks_dbcsr()

subroutine qs_mo_methods::calculate_subspace_eigenvalues::subspace_eigenvalues_ks_dbcsr	(	type(dbcsr_type), pointer	orbitals,
		type(dbcsr_type), pointer	ks_matrix,
		real(kind=dp), dimension(:), optional	evals_arg,
		logical, intent(in), optional	ionode,
		integer, intent(in), optional	scr,
		logical, intent(in), optional	do_rotation,
		type(dbcsr_type), optional, pointer	co_rotate,
		type(mp_para_env_type), pointer	para_env,
		type(cp_blacs_env_type), pointer	blacs_env
	)

...

Parameters

orbitals	...
ks_matrix	...
evals_arg	...
ionode	...
scr	...
do_rotation	...
co_rotate	...
para_env	...
blacs_env	...

Definition at line 547 of file qs_mo_methods.F.

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The documentation for this interface was generated from the following file:

• qs_mo_methods.F