skala_torch_api Module Reference

Small CP2K wrapper around the SKALA TorchScript functional protocol. More...

Data Types
type	skala_torch_model_type

Functions/Subroutines
subroutine, public	skala_torch_model_load (model, filename)
	Load a SKALA TorchScript model and its feature metadata.
subroutine, public	skala_torch_model_release (model)
	Release a loaded SKALA TorchScript model.
logical function, public	skala_torch_model_needs_feature (model, feature)
	Check whether a loaded SKALA model requests a feature.
integer function, public	skala_torch_model_protocol_version (model)
	Return the loaded SKALA TorchScript protocol version.
subroutine, public	skala_torch_model_get_exc_density (model, inputs, exc_density)
	Evaluate the SKALA exchange-correlation energy density.
subroutine, public	skala_torch_model_get_exc (model, inputs, grid_weights, exc_tensor, exc)
	Evaluate the weighted SKALA exchange-correlation energy.

Detailed Description

Small CP2K wrapper around the SKALA TorchScript functional protocol.

Function/Subroutine Documentation

skala_torch_model_load()

subroutine, public skala_torch_api::skala_torch_model_load	(	type(skala_torch_model_type), intent(inout)	model,
		character(len=*), intent(in)	filename )

Load a SKALA TorchScript model and its feature metadata.

Parameters

model	...
filename	...

Definition at line 53 of file skala_torch_api.F.

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skala_torch_model_release()

subroutine, public skala_torch_api::skala_torch_model_release

(

type(skala_torch_model_type), intent(inout)

model

)

Release a loaded SKALA TorchScript model.

Parameters

model

...

Definition at line 81 of file skala_torch_api.F.

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skala_torch_model_needs_feature()

logical function, public skala_torch_api::skala_torch_model_needs_feature	(	type(skala_torch_model_type), intent(in)	model,
		character(len=*), intent(in)	feature )

Check whether a loaded SKALA model requests a feature.

Parameters

model	...
feature	...

Returns

...

Definition at line 96 of file skala_torch_api.F.

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skala_torch_model_protocol_version()

integer function, public skala_torch_api::skala_torch_model_protocol_version

(

type(skala_torch_model_type), intent(in)

model

)

Return the loaded SKALA TorchScript protocol version.

Parameters

model

...

Returns

...

Definition at line 126 of file skala_torch_api.F.

skala_torch_model_get_exc_density()

subroutine, public skala_torch_api::skala_torch_model_get_exc_density	(	type(skala_torch_model_type), intent(inout)	model,
		type(torch_dict_type), intent(in)	inputs,
		type(torch_tensor_type), intent(inout)	exc_density )

Evaluate the SKALA exchange-correlation energy density.

Parameters

model	...
inputs	...
exc_density	...

Definition at line 140 of file skala_torch_api.F.

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skala_torch_model_get_exc()

subroutine, public skala_torch_api::skala_torch_model_get_exc	(	type(skala_torch_model_type), intent(inout)	model,
		type(torch_dict_type), intent(in)	inputs,
		type(torch_tensor_type), intent(in)	grid_weights,
		type(torch_tensor_type), intent(inout)	exc_tensor,
		real(kind=dp), intent(out)	exc )

Evaluate the weighted SKALA exchange-correlation energy.

Parameters

model	...
inputs	...
grid_weights	...
exc_tensor	...
exc	...

Definition at line 166 of file skala_torch_api.F.

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