qs_grid_atom Module Reference

Data Types
type	atom_integration_grid_type
type	grid_atom_type

Functions/Subroutines
subroutine, public	allocate_grid_atom (grid_atom)
	Initialize components of the grid_atom_type structure.
subroutine, public	deallocate_grid_atom (grid_atom)
	Deallocate a Gaussian-type orbital (GTO) basis set data set.
subroutine, public	create_grid_atom (grid_atom, nr, na, llmax, ll, quadrature)
	...
subroutine, public	initialize_atomic_grid (int_grid, nr, na, rmax, quadrature, iunit)
	Initialize atomic grid.
subroutine, public	deallocate_atom_int_grid (int_grid)
	...

Function/Subroutine Documentation

allocate_grid_atom()

subroutine, public qs_grid_atom::allocate_grid_atom

(

type(grid_atom_type), pointer

grid_atom

)

Initialize components of the grid_atom_type structure.

Parameters

grid_atom

...

Date

03.11.2000

Author

MK

Matthias Krack (MK)

Version

1.0

Definition at line 72 of file qs_grid_atom.F.

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deallocate_grid_atom()

subroutine, public qs_grid_atom::deallocate_grid_atom

(

type(grid_atom_type), pointer

grid_atom

)

Deallocate a Gaussian-type orbital (GTO) basis set data set.

Parameters

grid_atom

...

Date

03.11.2000

Author

MK

Version

1.0

Definition at line 104 of file qs_grid_atom.F.

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create_grid_atom()

subroutine, public qs_grid_atom::create_grid_atom	(	type(grid_atom_type), pointer	grid_atom,
		integer, intent(in)	nr,
		integer, intent(in)	na,
		integer, intent(in)	llmax,
		integer, intent(in)	ll,
		integer, intent(in)	quadrature
	)

...

Parameters

grid_atom	...
nr	...
na	...
llmax	...
ll	...
quadrature	...

Definition at line 182 of file qs_grid_atom.F.

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initialize_atomic_grid()

subroutine, public qs_grid_atom::initialize_atomic_grid	(	type(atom_integration_grid_type), pointer	int_grid,
		integer, intent(in)	nr,
		integer, intent(in)	na,
		real(kind=dp), intent(in)	rmax,
		integer, intent(in), optional	quadrature,
		integer, intent(in), optional	iunit
	)

Initialize atomic grid.

Parameters

int_grid	...
nr	...
na	...
rmax	...
quadrature	...
iunit	...

Date

02.2018

Author

JGH

Version

1.0

Definition at line 285 of file qs_grid_atom.F.

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deallocate_atom_int_grid()

subroutine, public qs_grid_atom::deallocate_atom_int_grid

(

type(atom_integration_grid_type), pointer

int_grid

)

...

Parameters

int_grid

...

Definition at line 557 of file qs_grid_atom.F.

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