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) More...

subroutine, public	p_env_check_i_alloc (p_env, qs_env)
	checks that the intenal storage is allocated, and allocs it if needed More...

subroutine, public	p_env_update_rho (p_env, qs_env)
	... More...

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. More...

subroutine, public	p_op_l1 (p_env, qs_env, v, res)
	Evaluates Fv (S_mo)^-1 - Sv(epsilon) and stores it in res. More...

subroutine, public	p_op_l2 (p_env, qs_env, p1, res, alpha, beta)
	evaluates res = alpha kpp1(v)*psi0 + beta res with kpp1 evaluated with p=qs_envrhorho_ao, p1=p1 More...

subroutine, public	p_preortho (p_env, qs_env, v, n_cols)
	does a preorthogonalization of the given matrix: v = (I-PS)v More...

subroutine, public	p_postortho (p_env, qs_env, v, n_cols)
	does a postorthogonalization on the given matrix vector: v = (I-SP) v More...

subroutine, public	p_env_finish_kpp1 (qs_env, p_env)
	... More...

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 131 of file qs_p_env_methods.F.

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◆ 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 316 of file qs_p_env_methods.F.

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◆ 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 397 of file qs_p_env_methods.F.

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◆ 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 481 of file qs_p_env_methods.F.

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◆ p_op_l1()

subroutine, public qs_p_env_methods::p_op_l1	(	type(qs_p_env_type)	p_env,
		type(qs_environment_type), pointer	qs_env,
		type(cp_fm_type), dimension(:), intent(in)	v,
		type(cp_fm_type), dimension(:), intent(inout)	res
	)

Evaluates Fv (S_mo)^-1 - Sv(epsilon) and stores it in res.

Parameters

p_env	perturbation calculation environment
qs_env	the qs_env that is perturbed by this p_env
v	the matrix to operate on
res	the result

History: 10.2002, TCH, extracted single spin calculation

Author: Thomas Chassaing

Definition at line 679 of file qs_p_env_methods.F.

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◆ p_op_l2()

subroutine, public qs_p_env_methods::p_op_l2	(	type(qs_p_env_type)	p_env,
		type(qs_environment_type), pointer	qs_env,
		type(dbcsr_p_type), dimension(:), pointer	p1,
		type(cp_fm_type), dimension(:), intent(inout)	res,
		real(kind=dp), intent(in), optional	alpha,
		real(kind=dp), intent(in), optional	beta
	)

evaluates res = alpha kpp1(v)*psi0 + beta res with kpp1 evaluated with p=qs_envrhorho_ao, p1=p1

Parameters

p_env	the perturbation environment
qs_env	the qs_env that is perturbed by this p_env
p1	direction in which evaluate the second derivative
res	place where to store the result
alpha	scale factor of the result (defaults to 1.0)
beta	scale factor of the old values (defaults to 0.0)

History: 02.09.2002 adapted for new qs_p_env_type (TC) 03.2003 extended for p1 not taken from v (TC)

Author: fawzi

Note: qs_envrho must be up to date it would be better to pass rho1, not p1

Definition at line 784 of file qs_p_env_methods.F.

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◆ 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 865 of file qs_p_env_methods.F.

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◆ 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 957 of file qs_p_env_methods.F.

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◆ 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 1043 of file qs_p_env_methods.F.

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Functions/Subroutines

Detailed Description

Function/Subroutine Documentation

◆ p_env_create()

◆ p_env_check_i_alloc()

◆ p_env_update_rho()

◆ p_env_psi0_changed()

◆ p_op_l1()

◆ p_op_l2()

◆ p_preortho()

◆ p_postortho()

◆ p_env_finish_kpp1()