qs_p_env_methods Module Reference

Utility functions for the perturbation calculations. More...

Functions/Subroutines
subroutine, public	p_env_create (p_env, qs_env, p1_option, p1_admm_option, orthogonal_orbitals, linres_control)
	allocates and initializes the perturbation environment (no setup)
subroutine, public	p_env_check_i_alloc (p_env, qs_env)
	checks that the intenal storage is allocated, and allocs it if needed
subroutine, public	p_env_update_rho (p_env, qs_env)
	...
subroutine, public	p_env_psi0_changed (p_env, qs_env)
	To be called after the value of psi0 has changed. Recalculates the quantities S_psi0 and m_epsilon.
subroutine, public	p_preortho (p_env, qs_env, v, n_cols)
	does a preorthogonalization of the given matrix: v = (I-PS)v
subroutine, public	p_postortho (p_env, qs_env, v, n_cols)
	does a postorthogonalization on the given matrix vector: v = (I-SP) v
subroutine, public	p_env_finish_kpp1 (qs_env, p_env)
	...

Detailed Description

Utility functions for the perturbation calculations.

Note

• routines are programmed with spins in mind but are as of now not tested with them

History

22-08-2002, TCH, started development

Function/Subroutine Documentation

p_env_create()

subroutine, public qs_p_env_methods::p_env_create	(	type(qs_p_env_type)	p_env,
		type(qs_environment_type), pointer	qs_env,
		type(dbcsr_p_type), dimension(:), optional, pointer	p1_option,
		type(dbcsr_p_type), dimension(:), optional, pointer	p1_admm_option,
		logical, intent(in), optional	orthogonal_orbitals,
		type(linres_control_type), optional, pointer	linres_control
	)

allocates and initializes the perturbation environment (no setup)

Parameters

p_env	the environment to initialize
qs_env	the qs_environment for the system
p1_option	...
p1_admm_option	...
orthogonal_orbitals	if the orbitals are orthogonal
linres_control	...

History

07.2002 created [fawzi]

Author

Fawzi Mohamed

Definition at line 128 of file qs_p_env_methods.F.

Here is the call graph for this function:

Here is the caller graph for this function:

p_env_check_i_alloc()

subroutine, public qs_p_env_methods::p_env_check_i_alloc	(	type(qs_p_env_type)	p_env,
		type(qs_environment_type), pointer	qs_env
	)

checks that the intenal storage is allocated, and allocs it if needed

Parameters

p_env	the environment to check
qs_env	the qs environment this p_env lives in

History

12.2002 created [fawzi]

Author

Fawzi Mohamed

Note

private routine

Definition at line 313 of file qs_p_env_methods.F.

Here is the call graph for this function:

Here is the caller graph for this function:

p_env_update_rho()

subroutine, public qs_p_env_methods::p_env_update_rho	(	type(qs_p_env_type), intent(in)	p_env,
		type(qs_environment_type), intent(in), pointer	qs_env
	)

...

Parameters

p_env	...
qs_env	...

Definition at line 394 of file qs_p_env_methods.F.

Here is the call graph for this function:

Here is the caller graph for this function:

p_env_psi0_changed()

subroutine, public qs_p_env_methods::p_env_psi0_changed	(	type(qs_p_env_type)	p_env,
		type(qs_environment_type), pointer	qs_env
	)

To be called after the value of psi0 has changed. Recalculates the quantities S_psi0 and m_epsilon.

Parameters

p_env	the perturbation environment to set
qs_env	...

History

07.2002 created [fawzi]

Author

Fawzi Mohamed

Definition at line 478 of file qs_p_env_methods.F.

Here is the call graph for this function:

Here is the caller graph for this function:

p_preortho()

subroutine, public qs_p_env_methods::p_preortho	(	type(qs_p_env_type)	p_env,
		type(qs_environment_type), pointer	qs_env,
		type(cp_fm_type), dimension(:), intent(inout)	v,
		integer, dimension(:), intent(in), optional	n_cols
	)

does a preorthogonalization of the given matrix: v = (I-PS)v

Parameters

p_env	the perturbation environment
qs_env	the qs_env that is perturbed by this p_env
v	matrix to orthogonalize
n_cols	the number of columns of C to multiply (defaults to size(v,2))

History

02.09.2002 adapted for new qs_p_env_type (TC)

Author

Fawzi Mohamed

Definition at line 677 of file qs_p_env_methods.F.

Here is the call graph for this function:

p_postortho()

subroutine, public qs_p_env_methods::p_postortho	(	type(qs_p_env_type)	p_env,
		type(qs_environment_type), pointer	qs_env,
		type(cp_fm_type), dimension(:), intent(inout)	v,
		integer, dimension(:), intent(in), optional	n_cols
	)

does a postorthogonalization on the given matrix vector: v = (I-SP) v

Parameters

p_env	the perturbation environment
qs_env	the qs_env that is perturbed by this p_env
v	matrix to orthogonalize
n_cols	the number of columns of C to multiply (defaults to size(v,2))

History

07.2002 created [fawzi]

Author

Fawzi Mohamed

Definition at line 769 of file qs_p_env_methods.F.

Here is the call graph for this function:

p_env_finish_kpp1()

subroutine, public qs_p_env_methods::p_env_finish_kpp1	(	type(qs_environment_type), intent(in), pointer	qs_env,
		type(qs_p_env_type), intent(in)	p_env
	)

...

Parameters

qs_env	...
p_env	...

Definition at line 855 of file qs_p_env_methods.F.

Here is the call graph for this function:

Here is the caller graph for this function: