dftd3_disp Module

Uses

- dftd3_ncoord
- dftd3_damping
- dftd3_model
- mctc_io
- mctc_env
- dftd3_data
- dftd3_cutoff
- mctc_io_convert

Interfaces

public interface get_dispersion

Calculate dispersion energy

private subroutine get_dispersion_atomic(mol, disp, param, cutoff, energies, gradient, sigma)

Calculate atom-resolved dispersion energies.

Arguments

Type	Intent	Optional	Attributes		Name
class(structure_type),	intent(in)			::	mol	Molecular structure data
class(d3_model),	intent(in)			::	disp	Dispersion model
class(damping_param),	intent(in)			::	param	Damping parameters
type(realspace_cutoff),	intent(in)			::	cutoff	Realspace cutoffs
real(kind=wp),	intent(out)			::	energies(:)	Dispersion energy
real(kind=wp),	intent(out),	optional,	contiguous	::	gradient(:,:)	Dispersion gradient
real(kind=wp),	intent(out),	optional,	contiguous	::	sigma(:,:)	Dispersion virial

private subroutine get_dispersion_scalar(mol, disp, param, cutoff, energy, gradient, sigma)

Calculate scalar dispersion energy.

Arguments

Type	Intent	Optional	Attributes		Name
class(structure_type),	intent(in)			::	mol	Molecular structure data
class(d3_model),	intent(in)			::	disp	Dispersion model
class(damping_param),	intent(in)			::	param	Damping parameters
type(realspace_cutoff),	intent(in)			::	cutoff	Realspace cutoffs
real(kind=wp),	intent(out)			::	energy	Dispersion energy
real(kind=wp),	intent(out),	optional,	contiguous	::	gradient(:,:)	Dispersion gradient
real(kind=wp),	intent(out),	optional,	contiguous	::	sigma(:,:)	Dispersion virial

Subroutines

public subroutine get_pairwise_dispersion(mol, disp, param, cutoff, energy2, energy3)

Wrapper to handle the evaluation of pairwise representation of the dispersion energy

Arguments

Type	Intent	Optional	Attributes		Name
class(structure_type),	intent(in)			::	mol	Molecular structure data
class(d3_model),	intent(in)			::	disp	Dispersion model
class(damping_param),	intent(in)			::	param	Damping parameters
type(realspace_cutoff),	intent(in)			::	cutoff	Realspace cutoffs
real(kind=wp),	intent(out)			::	energy2(:,:)	Pairwise representation of additive dispersion energy
real(kind=wp),	intent(out)			::	energy3(:,:)	Pairwise representation of non-additive dispersion energy