qs_ot_types.F File Reference

#include "./base/base_uses.f90"

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Data Types
type	qs_ot_types::qs_ot_settings_type
	notice, this variable needs to be copyable, needed for spins as e.g. in qs_ot_scf More...
type	qs_ot_types::qs_ot_type

Modules
module	qs_ot_types
	orbital transformations

Functions/Subroutines
subroutine, public	qs_ot_types::qs_ot_settings_init (settings)
	sets default values for the settings type
subroutine, public	qs_ot_types::qs_ot_init (qs_ot_env)
	init matrices, needs c0 and sc0 so that c0*sc0=1
subroutine, public	qs_ot_types::qs_ot_allocate (qs_ot_env, matrix_s, fm_struct_ref, ortho_k)
	allocates the data in qs_ot_env, for a calculation with fm_struct_ref ortho_k allows for specifying an additional orthogonal subspace (i.e. c will be kept orthogonal provided c0 was, used in qs_ot_eigensolver)
subroutine, public	qs_ot_types::qs_ot_destroy (qs_ot_env)
	deallocates data
subroutine, public	qs_ot_types::ot_readwrite_input (settings, ot_section, output_unit)
	...