Base D4 dispersion model to evaluate C6 coefficients
Type | Visibility | Attributes | Name | Initial | |||
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real(kind=wp), | public, | allocatable | :: | aiw(:,:,:) |
Reference dynamic polarizibilities |
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real(kind=wp), | public, | allocatable | :: | c6(:,:,:,:) |
Reference C6 coefficients |
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real(kind=wp), | public, | allocatable | :: | cn(:,:) |
Reference coordination numbers |
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real(kind=wp), | public, | allocatable | :: | en(:) |
Electronegativity |
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real(kind=wp), | public, | allocatable | :: | eta(:) |
Chemical hardness |
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real(kind=wp), | public | :: | ga |
Charge scaling height |
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real(kind=wp), | public | :: | gc |
Charge scaling steepness |
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integer, | public, | allocatable | :: | ngw(:,:) |
Number of Gaussian weights for each reference |
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real(kind=wp), | public, | allocatable | :: | q(:,:) |
Reference partial charges |
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real(kind=wp), | public, | allocatable | :: | r4r2(:) |
Expectation values for C8 extrapolation |
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real(kind=wp), | public, | allocatable | :: | rcov(:) |
Covalent radii for coordination number |
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integer, | public, | allocatable | :: | ref(:) |
Number of reference systems |
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real(kind=wp), | public | :: | wf |
Weighting factor for CN interpolation |
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real(kind=wp), | public, | allocatable | :: | zeff(:) |
Effective nuclear charges |
Evaluate C6 coefficient
Calculate atomic dispersion coefficients and their derivatives w.r.t. the coordination numbers and atomic partial charges.
Type | Intent | Optional | Attributes | Name | ||
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class(d4_model), | intent(in) | :: | self |
Instance of the dispersion model |
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class(structure_type), | intent(in) | :: | mol |
Molecular structure data |
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real(kind=wp), | intent(in) | :: | gwvec(:,:) |
Weighting function for the atomic reference systems |
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real(kind=wp), | intent(in), | optional | :: | gwdcn(:,:) |
Derivative of the weighting function w.r.t. the coordination number |
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real(kind=wp), | intent(in), | optional | :: | gwdq(:,:) |
Derivative of the weighting function w.r.t. the partial charge |
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real(kind=wp), | intent(out) | :: | c6(:,:) |
C6 coefficients for all atom pairs. |
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real(kind=wp), | intent(out), | optional | :: | dc6dcn(:,:) |
Derivative of the C6 w.r.t. the coordination number |
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real(kind=wp), | intent(out), | optional | :: | dc6dq(:,:) |
Derivative of the C6 w.r.t. the partial charge |
Evaluate atomic polarizibilities
Calculate atomic polarizibilities and their derivatives w.r.t. the coordination numbers and atomic partial charges.
Type | Intent | Optional | Attributes | Name | ||
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class(d4_model), | intent(in) | :: | self |
Instance of the dispersion model |
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class(structure_type), | intent(in) | :: | mol |
Molecular structure data |
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real(kind=wp), | intent(in) | :: | gwvec(:,:) |
Weighting function for the atomic reference systems |
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real(kind=wp), | intent(in), | optional | :: | gwdcn(:,:) |
Derivative of the weighting function w.r.t. the coordination number |
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real(kind=wp), | intent(in), | optional | :: | gwdq(:,:) |
Derivative of the weighting function w.r.t. the partial charge |
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real(kind=wp), | intent(out) | :: | alpha(:) |
Static polarizibilities for all atoms. |
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real(kind=wp), | intent(out), | optional | :: | dadcn(:) |
Derivative of the polarizibility w.r.t. the coordination number |
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real(kind=wp), | intent(out), | optional | :: | dadq(:) |
Derivative of the polarizibility w.r.t. the partial charge |
Generate weights for all reference systems
Calculate the weights of the reference system and the derivatives w.r.t. coordination number for later use.
Type | Intent | Optional | Attributes | Name | ||
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class(d4_model), | intent(in) | :: | self |
Instance of the dispersion model |
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class(structure_type), | intent(in) | :: | mol |
Molecular structure data |
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real(kind=wp), | intent(in) | :: | cn(:) |
Coordination number of every atom |
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real(kind=wp), | intent(in) | :: | q(:) |
Partial charge of every atom |
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real(kind=wp), | intent(out) | :: | gwvec(:,:) |
weighting for the atomic reference systems |
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real(kind=wp), | intent(out), | optional | :: | gwdcn(:,:) |
derivative of the weighting function w.r.t. the coordination number |
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real(kind=wp), | intent(out), | optional | :: | gwdq(:,:) |
derivative of the weighting function w.r.t. the charge scaling |
type :: d4_model !> Charge scaling height real(wp) :: ga !> Charge scaling steepness real(wp) :: gc !> Weighting factor for CN interpolation real(wp) :: wf !> Effective nuclear charges real(wp), allocatable :: zeff(:) !> Chemical hardness real(wp), allocatable :: eta(:) !> Electronegativity real(wp), allocatable :: en(:) !> Covalent radii for coordination number real(wp), allocatable :: rcov(:) !> Expectation values for C8 extrapolation real(wp), allocatable :: r4r2(:) !> Number of reference systems integer, allocatable :: ref(:) !> Number of Gaussian weights for each reference integer, allocatable :: ngw(:, :) !> Reference coordination numbers real(wp), allocatable :: cn(:, :) !> Reference partial charges real(wp), allocatable :: q(:, :) !> Reference dynamic polarizibilities real(wp), allocatable :: aiw(:, :, :) !> Reference C6 coefficients real(wp), allocatable :: c6(:, :, :, :) contains !> Generate weights for all reference systems procedure :: weight_references !> Evaluate C6 coefficient procedure :: get_atomic_c6 !> Evaluate atomic polarizibilities procedure :: get_polarizibilities end type d4_model