Utility functions for the perturbation calculations. More...

Functions
subroutine, public	p_env_create (p_env, qs_env, kpp1_env, p1_option, psi0d, orthogonal_orbitals, linres_control, error)
	allocates and initializes the perturbation environment (no setup)
subroutine	p_env_check_i_alloc (p_env, qs_env, error)
	checks that the intenal storage is allocated, and allocs it if needed
subroutine, public	p_env_did_change (p_env, s_struct_changed, grid_changed, error)
	function to advise of changes either in the grids or in the the matrix structure (to update p_env's internal cache)
subroutine, public	p_env_psi0_changed (p_env, qs_env, psi0, Hrho_psi0d, error)
	To be called after the value of psi0 has changed. Recalculates the quantities S_psi0 and m_epsilon.
subroutine, public	p_op_l1 (p_env, qs_env, v, res, error)
	Evaluates Fv (S_mo)^-1 - Sv(epsilon) and stores it in res.
subroutine, public	p_op_l1_spin (p_env, qs_env, spin, v, res, error)
	Evaluates Fv (S_mo)^-1 - Sv(epsilon) and stores it in res for a given spin.
subroutine, public	p_op_l2 (p_env, qs_env, p1, res, alpha, beta, error)
	evaluates res = alpha kpp1(v)*psi0 + beta res with kpp1 evaluated with p=qs_envrhorho_ao, p1=p1
subroutine, public	p_preortho (p_env, qs_env, v, n_cols, error)
	does a preorthogonalization of the given matrix: v = (I-PS)v
subroutine, public	p_postortho (p_env, qs_env, v, n_cols, error)
	does a postorthogonalization on the given matrix vector: v = (I-SP) v
subroutine, public	p_op_l2_fawzi (p_env, qs_env, v, res, alpha, beta, error)
	evaluates res = alpha kpp1(v)*psi0 + beta res
Variables
CHARACTER(len=*), parameter, private	moduleN = 'qs_p_env_methods'
INTEGER, save, private	last_p_env_id = 0
LOGICAL, parameter, private	debug_this_module = .FALSE.

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 Documentation

subroutine qs_p_env_methods::p_env_check_i_alloc	(	TYPE(qs_p_env_type),pointer	p_env,
		TYPE(qs_environment_type),pointer	qs_env,
		TYPE(cp_error_type),intent(inout)	error
	)		`[private]`

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
error	variable to control error logging, stopping,... see module cp_error_handling

Note:: private routine

History: 12.2002 created [fawzi]

Author:: Fawzi Mohamed

Definition at line 320 of file qs_p_env_methods.f90.

References string_utilities::compress(), cp_dbcsr_interface::cp_dbcsr_copy(), qs_environment_types::get_qs_env(), qs_rho_methods::qs_rho_rebuild(), and timings::timeset().

Referenced by p_op_l2(), and p_op_l2_fawzi().

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subroutine,public qs_p_env_methods::p_env_create	(	TYPE(qs_p_env_type),pointer	p_env,
		TYPE(qs_environment_type),pointer	qs_env,
		TYPE(qs_kpp1_env_type),optional,pointer	kpp1_env,
		TYPE(cp_dbcsr_p_type),dimension(:),optional,pointer	p1_option,
		TYPE(cp_fm_p_type),dimension(:),optional,pointer	psi0d,
		LOGICAL,intent(in),optional	orthogonal_orbitals,
		TYPE(linres_control_type),optional,pointer	linres_control,
		TYPE(cp_error_type),intent(inout)	error
	)

allocates and initializes the perturbation environment (no setup)

Parameters:

p_env	the environment to initialize
qs_env	the qs_environment for the system
kpp	1_env: the environment that builds the second order perturbation kernel.
orthogonal_orbitals	if the orbitals are orthogonal
error	variable to control error logging, stopping,... see module cp_error_handling

History: 07.2002 created [fawzi]

Author:: Fawzi Mohamed

Definition at line 116 of file qs_p_env_methods.f90.

References qs_rho_atom_methods::allocate_rho_atom_internals(), cp_dbcsr_interface::cp_dbcsr_copy(), cp_fm_vect::cp_fm_vect_copy(), CPPostcondition, error, qs_mo_types::get_mo_set(), qs_environment_types::get_qs_env(), hartree_local_types::hartree_local_create(), hartree_local_methods::init_coulomb_local(), preconditioner_types::init_preconditioner(), qs_rho0_methods::init_rho0(), last_p_env_id, qs_local_rho_types::local_rho_set_create(), qs_matrix_pools::mpools_get(), input_constants::ot_precond_none, and timings::timeset().

Referenced by ep_methods::ep_env_init_low(), qs_linres_module::linres_init(), and qs_tddfpt_utils::tddfpt_init().

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subroutine,public qs_p_env_methods::p_env_did_change	(	TYPE(qs_p_env_type),pointer	p_env,
		LOGICAL,intent(in),optional	s_struct_changed,
		LOGICAL,intent(in),optional	grid_changed,
		TYPE(cp_error_type),intent(inout)	error
	)

function to advise of changes either in the grids or in the the matrix structure (to update p_env's internal cache)

Parameters:

p_env	the p_env to inform of the changes
grid_changed	true if the grids have changed and have to be rebuilt
s_struct_changed	true if the structure of the s matrix has changed
error	variable to control error logging, stopping,... see module cp_error_handling

History: 12.2002 created [fawzi]

Author:: Fawzi Mohamed

Definition at line 390 of file qs_p_env_methods.f90.

References qs_rho_types::qs_rho_release().

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subroutine,public qs_p_env_methods::p_env_psi0_changed	(	TYPE(qs_p_env_type),pointer	p_env,
		TYPE(qs_environment_type),pointer	qs_env,
		TYPE(cp_fm_p_type),dimension(:),optional,pointer	psi0,
		TYPE(cp_fm_p_type),dimension(:),intent(inout),optional	Hrho_psi0d,
		TYPE(cp_error_type),intent(inout)	error
	)

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
psi	0: the value of psi0, if not given defaults to the qs_env mos
Hrho_psi	0d: is given, then the partial result Hrho_psi0d is stored in that vector
error	variable to control error logging, stopping,... see module cp_error_handling

History: 07.2002 created [fawzi]

Author:: Fawzi Mohamed

Definition at line 446 of file qs_p_env_methods.f90.

References cp_fm_cholesky::cp_fm_cholesky_decompose(), cp_fm_basic_linalg::cp_fm_gemm(), cp_fm_vect::cp_fm_vect_copy(), cp_output_handling::cp_print_key_finished_output(), CPPostcondition, qs_mo_types::get_mo_set(), qs_environment_types::get_qs_env(), qs_matrix_pools::mpools_get(), qs_ks_methods::qs_ks_did_change(), input_section_types::section_vals_get(), and timings::timeset().

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subroutine,public qs_p_env_methods::p_op_l1	(	TYPE(qs_p_env_type),pointer	p_env,
		TYPE(qs_environment_type),pointer	qs_env,
		TYPE(cp_fm_p_type),dimension(:),intent(in)	v,
		TYPE(cp_fm_p_type),dimension(:),intent(inout)	res,
		TYPE(cp_error_type),intent(inout)	error
	)

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
error	error handling object (optional)

History: 10.2002, TCH, extracted single spin calculation

Author:: Thomas Chassaing

Definition at line 680 of file qs_p_env_methods.f90.

References p_op_l1_spin().

Referenced by qs_tddfpt_eigensolver::apply_op().

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subroutine,public qs_p_env_methods::p_op_l1_spin	(	TYPE(qs_p_env_type),pointer	p_env,
		TYPE(qs_environment_type),pointer	qs_env,
		INTEGER,intent(in)	spin,
		TYPE(cp_fm_type),pointer	v,
		TYPE(cp_fm_type),pointer	res,
		TYPE(cp_error_type),intent(inout)	error
	)

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

Parameters:

p_env	perturbation calculation environment
qs_env	the qs_env that is perturbed by this p_env
spin	the spin to calculate (1 or 2 normally)
v	the matrix to operate on
res	the result
error	error handling object (optional)

Note:: Same as p_op_l1 but takes a spin as additional argument.

History: 10.2002, TCH, created

Author:: Thomas Chassaing

Definition at line 727 of file qs_p_env_methods.f90.

References qs_environment_types::get_qs_env(), qs_matrix_pools::mpools_get(), and timings::timeset().

Referenced by p_op_l1().

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subroutine,public qs_p_env_methods::p_op_l2	(	TYPE(qs_p_env_type),pointer	p_env,
		TYPE(qs_environment_type),pointer	qs_env,
		TYPE(cp_dbcsr_p_type),dimension(:),pointer	p1,
		TYPE(cp_fm_p_type),dimension(:),intent(inout)	res,
		REAL(KIND=dp),intent(in),optional	alpha,
		REAL(KIND=dp),intent(in),optional	beta,
		TYPE(cp_error_type),intent(inout)	error
	)

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
p	1: direction in which evaluate the second derivative
res	place where to store the result
v	values of the coeffs of the correcting orbitals
alpha	scale factor of the result (defaults to 1.0)
beta	scale factor of the old values (defaults to 0.0)
error	variable to control error logging, stopping,... see module cp_error_handling

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

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

Author:: fawzi

Definition at line 805 of file qs_p_env_methods.f90.

References cp_dbcsr_interface::cp_dbcsr_copy(), qs_environment_types::get_qs_env(), qs_kpp1_env_methods::kpp1_calc_k_p_p1(), p_env_check_i_alloc(), and timings::timeset().

Referenced by p_op_l2_fawzi().

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subroutine,public qs_p_env_methods::p_op_l2_fawzi	(	TYPE(qs_p_env_type),pointer	p_env,
		TYPE(qs_environment_type),pointer	qs_env,
		TYPE(cp_fm_p_type),dimension(:),intent(in)	v,
		TYPE(cp_fm_p_type),dimension(:),intent(inout)	res,
		REAL(KIND=dp),intent(in),optional	alpha,
		REAL(KIND=dp),intent(in),optional	beta,
		TYPE(cp_error_type),intent(inout)	error
	)

evaluates res = alpha kpp1(v)*psi0 + beta res

Parameters:

p_env	the perturbation environment
qs_env	the qs_env that is perturbed by this p_env
res	place where to store the result
v	values of the coeffs of the correcting orbitals
alpha	scale factor of the result (defaults to 1.0)
beta	scale factor of the old values (defaults to 0.0)
error	variable to control error logging, stopping,... see module cp_error_handling

Note:: to be removed

History: 02.09.2002 adapted for new qs_p_env_type (TC)

Author:: Fawzi Mohamed

Definition at line 1133 of file qs_p_env_methods.f90.

References debug_this_module, qs_mo_types::get_mo_set(), qs_environment_types::get_qs_env(), p_env_check_i_alloc(), p_op_l2(), and timings::timeset().

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subroutine,public qs_p_env_methods::p_postortho	(	TYPE(qs_p_env_type),pointer	p_env,
		TYPE(qs_environment_type),pointer	qs_env,
		TYPE(cp_fm_p_type),dimension(:),intent(inout)	v,
		INTEGER,dimension(:),intent(in),optional	n_cols,
		TYPE(cp_error_type),intent(inout)	error
	)

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))
error	variable to control error logging, stopping,... see module cp_error_handling

History: 07.2002 created [fawzi]

Author:: Fawzi Mohamed

Definition at line 1013 of file qs_p_env_methods.f90.

References cp_fm_types::cp_fm_create(), cp_fm_basic_linalg::cp_fm_gemm(), cp_fm_struct::cp_fm_struct_create(), qs_environment_types::get_qs_env(), qs_matrix_pools::mpools_get(), and timings::timeset().

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subroutine,public qs_p_env_methods::p_preortho	(	TYPE(qs_p_env_type),pointer	p_env,
		TYPE(qs_environment_type),pointer	qs_env,
		TYPE(cp_fm_p_type),dimension(:),intent(inout)	v,
		INTEGER,dimension(:),intent(in),optional	n_cols,
		TYPE(cp_error_type),intent(inout)	error
	)

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))
error	variable to control error logging, stopping,... see module cp_error_handling