Module that collects GA functionality for semi-empirical. More...

Classes
interface	se_ga_allocate_local_info
interface	se_ga_deallocate_local_info
interface	se_ga_ks_accumulate
Functions
subroutine, public	se_ga_release (qs_env, error)
	Module that collects GA functionality.
subroutine, public	se_ga_pair_list_init (qs_env, error)
	Specific GA tool interfaces for the semi-empirical code.
subroutine, public	se_ga_initialize (qs_env, error)
	Specific GA tool interfaces for the semi-empirical code.
subroutine, public	se_allocate_local_ga (buff, max_rows, error)
	Module that collects GA functionality.
subroutine, public	se_deallocate_local_ga (buff, error)
	Module that collects GA functionality.
subroutine, public	se_ga_put_pmatrix (matrix, ga_env, error)
subroutine, public	se_ga_diag_add (matrix, ga_env, error)
subroutine	se_ga_ks_accumulate_2 (ga_env, ks_i, ks_j, ioff, joff, isize, jsize)
subroutine	se_ga_ks_accumulate_1 (ga_env, ks_i, ioff, isize)
subroutine	se_ga_deallocate_local_2 (dens_i_info, dens_j_info, ks_i, ks_j, error)
subroutine	se_ga_deallocate_local_1 (dens_i_info, ks_i, error)
subroutine	se_ga_allocate_local_2 (ga_env, dens_i_info, dens_j_info, ks_i, ks_j, ibin, jbin, isize, jsize, ioff, joff, error)
subroutine	se_ga_allocate_local_1 (ga_env, dens_i_info, ks_i, ibin, isize, ioff, error)
subroutine, public	se_ga_get_nbin (ga_handle, nbin, lzero)
subroutine	grid_factor (p, xdim, ydim, zdim, idx, idy, idz)
subroutine	pbc_wrap (r, x, y, z)
Variables
CHARACTER(len=*), parameter, private	moduleN = 'se_ga_tools'
LOGICAL, parameter, private	debug_this_module = .FALSE.

Detailed Description

Module that collects GA functionality for semi-empirical.

Author:: CJM and Bruce Palmer (05.2011)

History

Function Documentation

subroutine se_ga_tools::grid_factor	(	INTEGER,intent(in)	p,
		REAL(dp),intent(in)	xdim,
		REAL(dp),intent(in)	ydim,
		REAL(dp),intent(in)	zdim,
		INTEGER,intent(out)	idx,
		INTEGER,intent(out)	idy,
		INTEGER,intent(out)	idz
	)		`[private]`

Definition at line 996 of file se_ga_tools.f90.

Referenced by se_ga_pair_list_init().

Here is the caller graph for this function:

subroutine se_ga_tools::pbc_wrap	(	REAL(kind=dp),dimension(3),intent(inout)	r,
		REAL(kind=dp),intent(in)	x,
		REAL(kind=dp),intent(in)	y,
		REAL(kind=dp),intent(in)	z
	)		`[private]`

Definition at line 1062 of file se_ga_tools.f90.

Referenced by se_ga_initialize().

Here is the caller graph for this function:

subroutine,public se_ga_tools::se_allocate_local_ga	(	REAL ( dp ),dimension ( :, : ),pointer	buff,
		INTEGER,intent(in)	max_rows,
		TYPE(cp_error_type),intent(inout)	error
	)

Module that collects GA functionality.

Author:: CJM and Bruce Palmer (05.2011)

History

Definition at line 686 of file se_ga_tools.f90.

References CPPostcondition.

Referenced by se_fock_matrix_coulomb_ga::build_fock_matrix_coul_lr_r3(), se_fock_matrix_coulomb_ga::build_fock_matrix_coul_lrc(), se_fock_matrix_coulomb_ga::build_fock_matrix_coulomb(), and se_fock_matrix_coulomb_ga::build_fock_matrix_coulomb_lr().

Here is the caller graph for this function:

subroutine,public se_ga_tools::se_deallocate_local_ga	(	REAL ( dp ),dimension ( :, : ),pointer	buff,
		TYPE(cp_error_type),intent(inout)	error
	)

Module that collects GA functionality.

Author:: CJM and Bruce Palmer (05.2011)

History

Definition at line 706 of file se_ga_tools.f90.

References CPPostcondition.

subroutine se_ga_tools::se_ga_allocate_local_1	(	TYPE ( ga_environment_type ),pointer	ga_env,
		REAL ( dp ),dimension ( :, : ),pointer	dens_i_info,
		REAL ( dp ),dimension ( :, :, : ),optional,pointer	ks_i,
		INTEGER,intent(in)	ibin,
		INTEGER,intent(out)	isize,
		INTEGER,intent(out),optional	ioff,
		TYPE(cp_error_type),intent(inout)	error
	)		`[private]`

Definition at line 940 of file se_ga_tools.f90.

References CPPostcondition, and error.

subroutine se_ga_tools::se_ga_allocate_local_2	(	TYPE ( ga_environment_type ),pointer	ga_env,
		REAL ( dp ),dimension ( :, : ),pointer	dens_i_info,
		REAL ( dp ),dimension ( :, : ),pointer	dens_j_info,
		REAL ( dp ),dimension ( :, :, : ),pointer	ks_i,
		REAL ( dp ),dimension ( :, :, : ),pointer	ks_j,
		INTEGER,intent(in)	ibin,
		INTEGER,intent(in)	jbin,
		INTEGER,intent(out)	isize,
		INTEGER,intent(out)	jsize,
		INTEGER,intent(out)	ioff,
		INTEGER,intent(out)	joff,
		TYPE(cp_error_type),intent(inout)	error
	)		`[private]`

Definition at line 893 of file se_ga_tools.f90.

References CPPostcondition, and error.

subroutine se_ga_tools::se_ga_deallocate_local_1	(	REAL ( dp ),dimension ( :, : ),optional,pointer	dens_i_info,
		REAL ( dp ),dimension ( :, :, : ),optional,pointer	ks_i,
		TYPE(cp_error_type),intent(inout)	error
	)		`[private]`

Definition at line 870 of file se_ga_tools.f90.

References CPPostcondition.

subroutine se_ga_tools::se_ga_deallocate_local_2	(	REAL ( dp ),dimension ( :, : ),pointer	dens_i_info,
		REAL ( dp ),dimension ( :, : ),pointer	dens_j_info,
		REAL ( dp ),dimension ( :, :, : ),pointer	ks_i,
		REAL ( dp ),dimension ( :, :, : ),pointer	ks_j,
		TYPE(cp_error_type),intent(inout)	error
	)		`[private]`

Definition at line 845 of file se_ga_tools.f90.

References CPPostcondition.

subroutine,public se_ga_tools::se_ga_diag_add	(	TYPE ( cp_dbcsr_type ),pointer	matrix,
		TYPE ( ga_environment_type ),pointer	ga_env,
		TYPE(cp_error_type),intent(inout)	error
	)

Definition at line 758 of file se_ga_tools.f90.

References cp_dbcsr_interface::cp_dbcsr_iterator_blocks_left(), CPPostcondition, and timings::timeset().

Here is the call graph for this function:

subroutine,public se_ga_tools::se_ga_get_nbin	(	INTEGER,intent(in)	ga_handle,
		INTEGER,intent(out)	nbin,
		LOGICAL,intent(in),optional	lzero
	)

Definition at line 979 of file se_ga_tools.f90.

subroutine,public se_ga_tools::se_ga_initialize	(	TYPE(qs_environment_type),pointer	qs_env,
		TYPE(cp_error_type),intent(inout)	error
	)

Specific GA tool interfaces for the semi-empirical code.

Author:: CJM

Definition at line 474 of file se_ga_tools.f90.

References kinds::dp, qs_environment_types::get_qs_env(), semi_empirical_types::get_se_param(), pbc_wrap(), REAL(), and timings::timeset().

Referenced by qs_energy_utils::qs_energies_init_hamiltonians().

Here is the call graph for this function:

Here is the caller graph for this function:

subroutine se_ga_tools::se_ga_ks_accumulate_1	(	TYPE ( ga_environment_type ),pointer	ga_env,
		REAL ( dp ),dimension ( :, :, : ),pointer	ks_i,
		INTEGER,intent(in)	ioff,
		INTEGER,intent(in)	isize
	)		`[private]`

Definition at line 828 of file se_ga_tools.f90.

subroutine se_ga_tools::se_ga_ks_accumulate_2	(	TYPE ( ga_environment_type ),pointer	ga_env,
		REAL ( dp ),dimension ( :, :, : ),pointer	ks_i,
		REAL ( dp ),dimension ( :, :, : ),pointer	ks_j,
		INTEGER,intent(in)	ioff,
		INTEGER,intent(in)	joff,
		INTEGER,intent(in)	isize,
		INTEGER,intent(in)	jsize
	)		`[private]`

Definition at line 804 of file se_ga_tools.f90.

subroutine,public se_ga_tools::se_ga_pair_list_init	(	TYPE(qs_environment_type),pointer	qs_env,
		TYPE(cp_error_type),intent(inout)	error
	)

Specific GA tool interfaces for the semi-empirical code.

Author:: CJM

Definition at line 133 of file se_ga_tools.f90.

References kinds::dp, qs_environment_types::get_qs_env(), grid_factor(), and REAL().

Referenced by qs_environment::qs_init().

Here is the call graph for this function:

Here is the caller graph for this function:

subroutine,public se_ga_tools::se_ga_put_pmatrix	(	TYPE ( cp_dbcsr_type ),pointer	matrix,
		TYPE ( ga_environment_type ),pointer	ga_env,
		TYPE(cp_error_type),intent(inout)	error
	)