dftd4_compat Module

This is a compatibility module for dftd4 2.5.0 reproducing enough of the old API to compile the interface with Vasp.

Uses

- mctc_env
- mctc_io_math
- dftd4

Derived Types

type, public :: dftd_options

Components

Type	Visibility	Attributes		Name		Initial
real(kind=wp),	public		::	g_a
real(kind=wp),	public		::	g_c
logical,	public		::	lenergy
logical,	public		::	lgradient
logical,	public		::	lhessian
integer,	public		::	lmbd	=	3
logical,	public		::	lmolpol
integer,	public		::	print_level
integer,	public		::	refq	=	5
real(kind=wp),	public		::	wf	=	6.0_wp

type, public :: dftd_parameter

Components

Type	Visibility	Attributes		Name		Initial
real(kind=wp),	public		::	a1
real(kind=wp),	public		::	a2
real(kind=wp),	public		::	alp	=	16.0_wp
real(kind=wp),	public		::	s6
real(kind=wp),	public		::	s8
real(kind=wp),	public		::	s9	=	1.0_wp

type, public :: dftd_results

Components

Type	Visibility	Attributes		Name		Initial
real(kind=wp),	public,	allocatable	::	energy
real(kind=wp),	public,	allocatable	::	gradient(:,:)
real(kind=wp),	public,	allocatable	::	lattice_gradient(:,:)

type, public :: mctc_logger

Components

Type	Visibility	Attributes		Name		Initial
logical,	public		::	sane	=	.true.

type, public :: molecule

Components

Type	Visibility	Attributes		Name		Initial
integer,	public,	allocatable	::	at(:)
real(kind=wp),	public,	allocatable	::	cellpar(:)
real(kind=wp),	public,	allocatable	::	chrg
real(kind=wp),	public,	allocatable	::	lattice(:,:)
integer,	public,	allocatable	::	npbc
logical,	public,	allocatable	::	pbc
real(kind=wp),	public,	allocatable	::	rec_lat(:,:)
real(kind=wp),	public,	allocatable	::	volume
type(ws_cell),	public		::	wsc
real(kind=wp),	public,	allocatable	::	xyz(:,:)

Type-Bound Procedures

procedure, public :: allocate
procedure, public :: calculate_distances
procedure, public :: wrap_back

type, public :: ws_cell

Functions

public function dlat_to_dvol(lattice) result(vol)

Arguments

Type	Intent	Optional	Attributes		Name
real(kind=wp),	intent(in)			::	lattice(3,3)

Return Value real(kind=wp)

Subroutines

private subroutine allocate(self, n, l)

Arguments

Type	Intent	Optional	Attributes		Name
class(molecule),	intent(inout)			::	self
integer,	intent(in)			::	n
logical,	intent(in)			::	l

private subroutine calculate_distances(self)

Arguments

Type	Intent	Optional	Attributes		Name
class(molecule),	intent(inout)			::	self

public subroutine d4_calculation(io, env, options, mol_, param_, res)

Arguments

Type	Intent	Optional	Attributes		Name
integer,	intent(in)			::	io
type(mctc_logger),	intent(inout)			::	env
type(dftd_options),	intent(in)			::	options
type(molecule),	intent(in)			::	mol_
type(dftd_parameter),	intent(in)			::	param_
type(dftd_results),	intent(out)			::	res

public subroutine d4par(fname, param_, lmbd, env)

Arguments

Type	Intent	Optional	Attributes		Name
character(len=*),	intent(in)			::	fname
type(dftd_parameter),	intent(out)			::	param_
integer,	intent(in)			::	lmbd
type(mctc_logger)				::	env

public subroutine dlat_to_cell(lattice, cellpar)

Arguments

Type	Intent	Optional	Attributes		Name
real(kind=wp),	intent(in)			::	lattice(3,3)
real(kind=wp),	intent(out),	optional		::	cellpar(6)

public subroutine dlat_to_rlat(lattice, reclatt)

Arguments

Type	Intent	Optional	Attributes		Name
real(kind=wp),	intent(in)			::	lattice(3,3)
real(kind=wp),	intent(out),	optional		::	reclatt(3,3)

private subroutine wrap_back(self)

Arguments

Type	Intent	Optional	Attributes		Name
class(molecule),	intent(inout)			::	self