se_fock_matrix_ga Namespace Reference

Calculation of the Fock matrix for SE methods. More...

Functions
subroutine, public	build_se_fock_matrix (ks_env, qs_env, ks_matrix, rho, energy, calculate_forces, just_energy, error)
	Construction of the Fock matrix for NDDO methods.
Variables
CHARACTER(len=*), parameter, private	moduleN = 'se_fock_matrix_ga'
LOGICAL, parameter, private	debug_this_module = .FALSE.
LOGICAL, parameter, private	debug_energy_coulomb_lr = .FALSE.

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Detailed Description

Calculation of the Fock matrix for SE methods.

Author:

CJM and Bruce Palmer

History

Teodoro Laino (05.2009) [tlaino] - Split and module reorganization

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Function Documentation

subroutine,public se_fock_matrix_ga::build_se_fock_matrix	(	TYPE(qs_ks_env_type),pointer	ks_env,
		TYPE(qs_environment_type),pointer	qs_env,
		TYPE(cp_dbcsr_p_type),dimension(:),pointer	ks_matrix,
		TYPE(qs_rho_type),pointer	rho,
		TYPE(qs_energy_type),pointer	energy,
		LOGICAL,intent(in)	calculate_forces,
		LOGICAL,intent(in)	just_energy,
		TYPE(cp_error_type),intent(inout)	error
	)

Construction of the Fock matrix for NDDO methods.

Author:

JGH

History

• Teodoro Laino [tlaino] (05.2009) - Split and module reorganization

Definition at line 79 of file se_fock_matrix_ga.f90.

References atprop_types::atprop_array_init(), scp_delta_fock_matrix::build_delta_fock_matrix(), se_fock_matrix_coulomb_ga::build_fock_matrix_coul_lr_r3(), se_fock_matrix_exchange::build_fock_matrix_exchange(), cp_output_handling::cp_print_key_finished_output(), input_constants::do_method_am1, error, qs_mo_types::get_mo_set(), qs_environment_types::get_qs_env(), scp_environment_types::get_scp_env(), input_section_types::section_vals_get_subs_vals(), semi_empirical_store_int_types::semi_empirical_si_finalize(), and timings::timeset().

Referenced by se_fock_matrix_control::build_se_fock_matrix_control().

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Variable Documentation

LOGICAL,parameter,private se_fock_matrix_ga::debug_energy_coulomb_lr = .FALSE.

Definition at line 67 of file se_fock_matrix_ga.f90.

LOGICAL,parameter,private se_fock_matrix_ga::debug_this_module = .FALSE.

Definition at line 66 of file se_fock_matrix_ga.f90.

CHARACTER(len=*),parameter,private se_fock_matrix_ga::moduleN = 'se_fock_matrix_ga'

Definition at line 65 of file se_fock_matrix_ga.f90.