qs_ot Module Reference

orbital transformations More...

Functions/Subroutines
subroutine, public	qs_ot_new_preconditioner (qs_ot_env, preconditioner)
	... More...
subroutine, public	qs_ot_get_orbitals_ref (matrix_c, matrix_s, matrix_x, matrix_sx, matrix_gx_old, matrix_dx, qs_ot_env, qs_ot_env1)
	... More...
subroutine, public	qs_ot_get_derivative_ref (matrix_hc, matrix_x, matrix_sx, matrix_gx, qs_ot_env)
	... More...
subroutine, public	qs_ot_get_p (matrix_x, matrix_sx, qs_ot_env)
	... More...
subroutine, public	qs_ot_get_orbitals (matrix_c, matrix_x, qs_ot_env)
	... More...
subroutine, public	qs_ot_get_derivative (matrix_hc, matrix_x, matrix_sx, matrix_gx, qs_ot_env)
	... More...

Detailed Description

orbital transformations

History

Added Taylor expansion based computation of the matrix functions (01.2004) added additional rotation variables for non-equivalent occupied orbs (08.2004)

Author

Joost VandeVondele (06.2002)

Function/Subroutine Documentation

qs_ot_new_preconditioner()

subroutine, public qs_ot::qs_ot_new_preconditioner	(	type(qs_ot_type)	qs_ot_env,
		type(preconditioner_type), pointer	preconditioner
	)

...

Parameters

qs_ot_env	...
preconditioner	...

Definition at line 69 of file qs_ot.F.

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qs_ot_get_orbitals_ref()

subroutine, public qs_ot::qs_ot_get_orbitals_ref	(	type(dbcsr_type), pointer	matrix_c,
		type(dbcsr_type), pointer	matrix_s,
		type(dbcsr_type), pointer	matrix_x,
		type(dbcsr_type), pointer	matrix_sx,
		type(dbcsr_type), pointer	matrix_gx_old,
		type(dbcsr_type), pointer	matrix_dx,
		type(qs_ot_type)	qs_ot_env,
		type(qs_ot_type)	qs_ot_env1
	)

...

Parameters

matrix_c	...
matrix_s	...
matrix_x	...
matrix_sx	...
matrix_gx_old	...
matrix_dx	...
qs_ot_env	...
qs_ot_env1	...

Definition at line 513 of file qs_ot.F.

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qs_ot_get_derivative_ref()

subroutine, public qs_ot::qs_ot_get_derivative_ref	(	type(dbcsr_type), pointer	matrix_hc,
		type(dbcsr_type), pointer	matrix_x,
		type(dbcsr_type), pointer	matrix_sx,
		type(dbcsr_type), pointer	matrix_gx,
		type(qs_ot_type)	qs_ot_env
	)

...

Parameters

matrix_hc	...
matrix_x	...
matrix_sx	...
matrix_gx	...
qs_ot_env	...

Definition at line 702 of file qs_ot.F.

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qs_ot_get_p()

subroutine, public qs_ot::qs_ot_get_p	(	type(dbcsr_type), pointer	matrix_x,
		type(dbcsr_type), pointer	matrix_sx,
		type(qs_ot_type)	qs_ot_env
	)

...

Parameters

matrix_x	...
matrix_sx	...
qs_ot_env	...

Definition at line 751 of file qs_ot.F.

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qs_ot_get_orbitals()

subroutine, public qs_ot::qs_ot_get_orbitals	(	type(dbcsr_type), pointer	matrix_c,
		type(dbcsr_type), pointer	matrix_x,
		type(qs_ot_type)	qs_ot_env
	)

...

Parameters

matrix_c	...
matrix_x	...
qs_ot_env	...

Definition at line 1017 of file qs_ot.F.

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qs_ot_get_derivative()

subroutine, public qs_ot::qs_ot_get_derivative	(	type(dbcsr_type), pointer	matrix_hc,
		type(dbcsr_type), pointer	matrix_x,
		type(dbcsr_type), pointer	matrix_sx,
		type(dbcsr_type), pointer	matrix_gx,
		type(qs_ot_type)	qs_ot_env
	)

...

Parameters

matrix_hc	...
matrix_x	...
matrix_sx	...
matrix_gx	...
qs_ot_env	...

Definition at line 1072 of file qs_ot.F.

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