libvdwxc_oct_m Module Reference

Data Types
type	libvdwxc_t

Functions/Subroutines
subroutine, public	libvdwxc_init (libvdwxc, namespace, functional)
subroutine, public	libvdwxc_print (this)
subroutine, public	libvdwxc_write_info (this, iunit, namespace)
subroutine, public	libvdwxc_set_geometry (this, namespace, space, mesh)
subroutine, public	libvdwxc_calculate (this, namespace, space, rho, gradrho, dedd, dedgd)
subroutine, public	libvdwxc_end (this)

Variables
integer, parameter	libvdwxc_mode_auto = 1
integer, parameter	libvdwxc_mode_serial = 2
integer, parameter	libvdwxc_mode_mpi = 3

Function/Subroutine Documentation

libvdwxc_init()

subroutine, public libvdwxc_oct_m::libvdwxc_init	(	type(libvdwxc_t), intent(out)	libvdwxc,
		type(namespace_t), intent(in)	namespace,
		integer, intent(in)	functional
	)

Definition at line 160 of file libvdwxc.F90.

libvdwxc_print()

subroutine, public libvdwxc_oct_m::libvdwxc_print

(

type(libvdwxc_t), intent(in)

this

)

Definition at line 195 of file libvdwxc.F90.

libvdwxc_write_info()

subroutine, public libvdwxc_oct_m::libvdwxc_write_info	(	type(libvdwxc_t), intent(in)	this,
		integer, intent(in), optional	iunit,
		type(namespace_t), intent(in), optional	namespace
	)

Definition at line 206 of file libvdwxc.F90.

libvdwxc_set_geometry()

subroutine, public libvdwxc_oct_m::libvdwxc_set_geometry	(	type(libvdwxc_t), intent(inout)	this,
		type(namespace_t), intent(in)	namespace,
		class(space_t), intent(in)	space,
		class(mesh_t), intent(in)	mesh
	)

Definition at line 228 of file libvdwxc.F90.

libvdwxc_calculate()

subroutine, public libvdwxc_oct_m::libvdwxc_calculate	(	type(libvdwxc_t), intent(inout)	this,
		type(namespace_t), intent(in)	namespace,
		class(space_t), intent(in)	space,
		real(real64), dimension(:,:), intent(inout), contiguous	rho,
		real(real64), dimension(:,:,:), intent(in), contiguous	gradrho,
		real(real64), dimension(:,:), intent(inout), contiguous	dedd,
		real(real64), dimension(:,:,:), intent(inout), contiguous	dedgd
	)

Definition at line 326 of file libvdwxc.F90.

libvdwxc_end()

subroutine, public libvdwxc_oct_m::libvdwxc_end

(

type(libvdwxc_t), intent(inout)

this

)

Definition at line 480 of file libvdwxc.F90.

Variable Documentation

libvdwxc_mode_auto

integer, parameter libvdwxc_oct_m::libvdwxc_mode_auto = 1

Definition at line 125 of file libvdwxc.F90.

libvdwxc_mode_serial

integer, parameter libvdwxc_oct_m::libvdwxc_mode_serial = 2

Definition at line 125 of file libvdwxc.F90.

libvdwxc_mode_mpi

integer, parameter libvdwxc_oct_m::libvdwxc_mode_mpi = 3

Definition at line 125 of file libvdwxc.F90.