dftd4_output Module

Uses

- dftd4_model
- dftd4_damping_rational
- mctc_io_math
- mctc_io
- mctc_env
- dftd4_version
- mctc_io_convert
- dftd4_damping

Subroutines

public subroutine ascii_atomic_radii(unit, mol, disp)

Arguments

Type	Intent	Optional	Attributes		Name
integer,	intent(in)			::	unit	Unit for output
class(structure_type),	intent(in)			::	mol	Molecular structure data
class(d4_model),	intent(in)			::	disp	Dispersion model

public subroutine ascii_atomic_references(unit, mol, disp)

Arguments

Type	Intent	Optional	Attributes		Name
integer,	intent(in)			::	unit	Unit for output
class(structure_type),	intent(in)			::	mol	Molecular structure data
class(d4_model),	intent(in)			::	disp	Dispersion model

public subroutine ascii_damping_param(unit, param, method)

Arguments

Type	Intent	Optional	Attributes		Name
integer,	intent(in)			::	unit	Unit for output
class(damping_param),	intent(in)			::	param	Damping parameters
character(len=*),	intent(in),	optional		::	method	Method name

public subroutine ascii_pairwise(unit, mol, pair_disp2, pair_disp3)

Arguments

Type	Intent	Optional	Attributes		Name
integer,	intent(in)			::	unit	Unit for output
class(structure_type),	intent(in)			::	mol	Molecular structure data
real(kind=wp),	intent(in)			::	pair_disp2(:,:)
real(kind=wp),	intent(in)			::	pair_disp3(:,:)

public subroutine ascii_results(unit, mol, energy, gradient, sigma)

Arguments

Type	Intent	Optional	Attributes		Name
integer,	intent(in)			::	unit	Unit for output
class(structure_type),	intent(in)			::	mol	Molecular structure data
real(kind=wp),	intent(in)			::	energy
real(kind=wp),	intent(in),	optional		::	gradient(:,:)
real(kind=wp),	intent(in),	optional		::	sigma(:,:)

public subroutine ascii_system_properties(unit, mol, disp, cn, q, c6)

Arguments

Type	Intent	Optional	Attributes		Name
integer,	intent(in)			::	unit	Unit for output
class(structure_type),	intent(in)			::	mol	Molecular structure data
class(d4_model),	intent(in)			::	disp	Dispersion model
real(kind=wp),	intent(in)			::	cn(:)	Coordination numbers
real(kind=wp),	intent(in)			::	q(:)	Atomic partial charges
real(kind=wp),	intent(in)			::	c6(:,:)	Atomic dispersion coefficients

private subroutine getline(unit, line, iostat)

reads a line from unit into an allocatable character

Arguments

Type	Intent	Optional	Attributes		Name
integer,	intent(in)			::	unit
character(len=:),	intent(out),		allocatable	::	line
integer,	intent(out),	optional		::	iostat

public subroutine json_results(unit, indentation, energy, gradient, sigma, hessian, cn, q, c6, alpha, pairwise_energy2, pairwise_energy3)

Arguments

Type	Intent	Optional	Attributes		Name
integer,	intent(in)			::	unit
character(len=*),	intent(in),	optional		::	indentation
real(kind=wp),	intent(in),	optional		::	energy
real(kind=wp),	intent(in),	optional		::	gradient(:,:)
real(kind=wp),	intent(in),	optional		::	sigma(:,:)
real(kind=wp),	intent(in),	optional		::	hessian(:,:,:,:)
real(kind=wp),	intent(in),	optional		::	cn(:)
real(kind=wp),	intent(in),	optional		::	q(:)
real(kind=wp),	intent(in),	optional		::	c6(:,:)
real(kind=wp),	intent(in),	optional		::	alpha(:)
real(kind=wp),	intent(in),	optional		::	pairwise_energy2(:,:)
real(kind=wp),	intent(in),	optional		::	pairwise_energy3(:,:)

public subroutine tagged_result(unit, energy, gradient, sigma, hessian)

Arguments

Type	Intent	Optional	Attributes		Name
integer,	intent(in)			::	unit
real(kind=wp),	intent(in),	optional		::	energy
real(kind=wp),	intent(in),	optional		::	gradient(:,:)
real(kind=wp),	intent(in),	optional		::	sigma(:,:)
real(kind=wp),	intent(in),	optional		::	hessian(:,:,:,:)

public subroutine turbomole_gradient(mol, fname, energy, gradient, stat)

Arguments

Type	Intent	Optional	Attributes		Name
type(structure_type),	intent(in)			::	mol
character(len=*),	intent(in)			::	fname
real(kind=wp),	intent(in)			::	energy
real(kind=wp),	intent(in)			::	gradient(:,:)
integer,	intent(out)			::	stat

public subroutine turbomole_gradlatt(mol, fname, energy, sigma, stat)

Arguments

Type	Intent	Optional	Attributes		Name
type(structure_type),	intent(in)			::	mol
character(len=*),	intent(in)			::	fname
real(kind=wp),	intent(in)			::	energy
real(kind=wp),	intent(in)			::	sigma(3,3)
integer,	intent(out)			::	stat

private subroutine write_json_array(unit, array, indent)

Arguments

Type	Intent	Optional	Attributes		Name
integer,	intent(in)			::	unit
real(kind=wp),	intent(in)			::	array(:)
character(len=:),	intent(in),		allocatable	::	indent