qs_basis_gradient Module Reference

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Functions/Subroutines
subroutine, public	qs_basis_center_gradient (qs_env)
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real(kind=dp) function, public	return_basis_center_gradient_norm (qs_env)
	... returns the norm of the gradient vector, taking only floating components into account
subroutine, public	qs_update_basis_center_pos (qs_env)
	move atoms with kind float according to gradient

Detailed Description

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Author

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Function/Subroutine Documentation

qs_basis_center_gradient()

subroutine, public qs_basis_gradient::qs_basis_center_gradient

(

type(qs_environment_type), pointer

qs_env

)

...

Parameters

qs_env

...

Definition at line 83 of file qs_basis_gradient.F.

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return_basis_center_gradient_norm()

real(kind=dp) function, public qs_basis_gradient::return_basis_center_gradient_norm

(

type(qs_environment_type), pointer

qs_env

)

... returns the norm of the gradient vector, taking only floating components into account

Parameters

qs_env

...

Returns

...

Definition at line 197 of file qs_basis_gradient.F.

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qs_update_basis_center_pos()

subroutine, public qs_basis_gradient::qs_update_basis_center_pos

(

type(qs_environment_type), pointer

qs_env

)

move atoms with kind float according to gradient

Parameters

qs_env

...

Definition at line 232 of file qs_basis_gradient.F.

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