dftd3_output Module

Uses

- dftd3_version
- dftd3_damping_mzero
- dftd3_damping_optimizedpower
- dftd3_damping
- dftd3_model
- dftd3_damping_zero
- mctc_io
- mctc_env
- mctc_io_math
- dftd3_damping_rational
- dftd3_gcp
- mctc_io_convert

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(d3_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(d3_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_energy_atom(unit, mol, energies, label)

Print atom-resolved dispersion energies

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),		allocatable	::	energies(:)	Atom-resolved dispersion energies
character(len=*),	intent(in),	optional		::	label	Label for the output

public subroutine ascii_gcp_param(unit, mol, param, method)

Arguments

Type	Intent	Optional	Attributes		Name
integer,	intent(in)			::	unit	Unit for output
type(structure_type),	intent(in)			::	mol	Molecular structure data
type(gcp_param),	intent(in)			::	param	Counter-poise 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, label)

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(:,:)
character(len=*),	intent(in),	optional		::	label	Label for the output

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

Arguments

Type	Intent	Optional	Attributes		Name
integer,	intent(in)			::	unit	Unit for output
class(structure_type),	intent(in)			::	mol	Molecular structure data
class(d3_model),	intent(in)			::	disp	Dispersion model
real(kind=wp),	intent(in)			::	cn(:)	Coordination numbers
real(kind=wp),	intent(in)			::	c6(:,:)	Atomic dispersion coefficients

public subroutine json_results(unit, indentation, energy, gradient, sigma, cn, c6, pairwise_energy2, pairwise_energy3, param)

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		::	cn(:)
real(kind=wp),	intent(in),	optional		::	c6(:,:)
real(kind=wp),	intent(in),	optional		::	pairwise_energy2(:,:)
real(kind=wp),	intent(in),	optional		::	pairwise_energy3(:,:)
class(damping_param),	intent(in),	optional		::	param

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

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(:,:)

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