dftd3_disp Module


Uses


Interfaces

public interface get_dispersion

Calculate dispersion energy

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

    Calculate atom-resolved dispersion energies.

    deprecated: removed with the v2 API, use the interface with error handling

    Arguments

    Type IntentOptional 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
    real(kind=wp), intent(out), optional, contiguous :: hessian(:,:)

    Dispersion hessian

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

    Calculate scalar dispersion energy.

    deprecated: removed with the v2 API, use the interface with error handling

    Arguments

    Type IntentOptional 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
    real(kind=wp), intent(out), optional, contiguous :: hessian(:,:)

    Dispersion hessian

  • private subroutine get_dispersion_atomic_v2(error, mol, disp, param, cutoff, energies, gradient, sigma, hessian, partition, reducer)

    Calculate atom-resolved dispersion energies.

    The dispersion model and the damping parameters have to agree on the summation technique, an inconsistent setup is reported in the error handler.

    Arguments

    Type IntentOptional Attributes Name
    type(error_type), intent(out), allocatable :: error

    Error handling
    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
    real(kind=wp), intent(out), optional, contiguous :: hessian(:,:)

    Dispersion hessian
    type(work_partition), intent(in), optional :: partition

    Work partition of the interaction loops, see dftd3_partition
    class(work_reducer), intent(in), optional :: reducer

    Communication backend, enables partitioning the coordination number

  • private subroutine get_dispersion_scalar_v2(error, mol, disp, param, cutoff, energy, gradient, sigma, hessian, partition, reducer)

    Calculate scalar dispersion energy, reporting an inconsistent setup.

    Arguments

    Type IntentOptional Attributes Name
    type(error_type), intent(out), allocatable :: error

    Error handling
    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
    real(kind=wp), intent(out), optional, contiguous :: hessian(:,:)

    Dispersion hessian
    type(work_partition), intent(in), optional :: partition

    Work partition of the interaction loops, see dftd3_partition
    class(work_reducer), intent(in), optional :: reducer

    Communication backend, enables partitioning the coordination number

Subroutines

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

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

Read more…

Arguments

Type IntentOptional 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