qs_ot Module Reference

orbital transformations More...

Functions/Subroutines
subroutine, public	qs_ot_new_preconditioner (qs_ot_env, preconditioner)
	gets ready to use the preconditioner/ or renew the preconditioner only keeps a pointer to the preconditioner. If you change the preconditioner, you have to call this routine you remain responsible of proper deallocate of your preconditioner (or you can reuse it on the next step of the computation)
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)
	...
subroutine, public	qs_ot_get_derivative_ref (matrix_hc, matrix_x, matrix_sx, matrix_gx, qs_ot_env)
	...
subroutine, public	qs_ot_get_p (matrix_x, matrix_sx, qs_ot_env)
	computes p=x*S*x and the matrix functionals related matrices
subroutine, public	qs_ot_get_orbitals (matrix_c, matrix_x, qs_ot_env)
	c=(c0*cos(p^0.5)+x*sin(p^0.5)*p^(-0.5)) x rot_mat_u this assumes that x is already ortho to S*C0, and that p is x*S*x rot_mat_u is an optional rotation matrix
subroutine, public	qs_ot_get_derivative (matrix_hc, matrix_x, matrix_sx, matrix_gx, qs_ot_env)
	this routines computes dE/dx=dx, with dx ortho to sc0 needs dE/dC=hc,C0,X,SX,p if preconditioned it will not be the derivative, but the lagrangian multiplier is changed so that P*dE/dx is the right derivative (i.e. in the allowed subspace)

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
	)

gets ready to use the preconditioner/ or renew the preconditioner only keeps a pointer to the preconditioner. If you change the preconditioner, you have to call this routine you remain responsible of proper deallocate of your preconditioner (or you can reuse it on the next step of the computation)

Parameters

qs_ot_env	...
preconditioner	...

Definition at line 72 of file qs_ot.F.

Here is the call graph for this function:

Here is the caller graph for this function:

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 514 of file qs_ot.F.

Here is the call graph for this function:

Here is the caller graph for this function:

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 699 of file qs_ot.F.

Here is the call graph for this function:

Here is the caller graph for this function:

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
	)

computes p=x*S*x and the matrix functionals related matrices

Parameters

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

Definition at line 747 of file qs_ot.F.

Here is the call graph for this function:

Here is the caller graph for this function:

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
	)

c=(c0*cos(p^0.5)+x*sin(p^0.5)*p^(-0.5)) x rot_mat_u this assumes that x is already ortho to S*C0, and that p is x*S*x rot_mat_u is an optional rotation matrix

Parameters

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

Definition at line 1019 of file qs_ot.F.

Here is the call graph for this function:

Here is the caller graph for this function:

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
	)

this routines computes dE/dx=dx, with dx ortho to sc0 needs dE/dC=hc,C0,X,SX,p if preconditioned it will not be the derivative, but the lagrangian multiplier is changed so that P*dE/dx is the right derivative (i.e. in the allowed subspace)

Parameters

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

Definition at line 1072 of file qs_ot.F.

Here is the call graph for this function:

Here is the caller graph for this function: