virial_types Module Reference

Data Types
type	virial_p_type
type	virial_type

Functions/Subroutines
subroutine	project_tensor_to_periodic_subspace (pv, periodic)
	Project a tensor to the periodic subspace of a low-dimensional cell.
subroutine, public	project_virial_to_periodic_subspace (virial, periodic)
	Project all virial components to the periodic subspace of a low-dimensional cell.
subroutine, public	symmetrize_virial (virial)
	Symmetrize the virial components.
subroutine, public	zero_virial (virial, reset)
	...
subroutine, public	virial_set (virial, pv_total, pv_kinetic, pv_virial, pv_xc, pv_fock_4c, pv_constraint, pv_overlap, pv_ekinetic, pv_ppl, pv_ppnl, pv_ecore_overlap, pv_ehartree, pv_exc, pv_exx, pv_vdw, pv_mp2, pv_nlcc, pv_gapw, pv_lrigpw, pv_availability, pv_calculate, pv_numer, pv_diagonal)
	...

Detailed Description

History

• Refactoring (4.4.2007, JGH)
• Revise virial components (16.10.2020, MK)

Function/Subroutine Documentation

project_tensor_to_periodic_subspace()

subroutine virial_types::project_tensor_to_periodic_subspace	(	real(kind=dp), dimension(3, 3), intent(inout)	pv,
		integer, dimension(3), intent(in)	periodic
	)

Project a tensor to the periodic subspace of a low-dimensional cell.

Parameters

pv	Tensor to be projected
periodic	Periodicity flags for x, y, and z

Definition at line 66 of file virial_types.F.

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project_virial_to_periodic_subspace()

subroutine, public virial_types::project_virial_to_periodic_subspace	(	type(virial_type), intent(inout)	virial,
		integer, dimension(3), intent(in)	periodic
	)

Project all virial components to the periodic subspace of a low-dimensional cell.

Parameters

virial	Virial object to be projected
periodic	Periodicity flags for x, y, and z

Definition at line 86 of file virial_types.F.

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symmetrize_virial()

subroutine, public virial_types::symmetrize_virial

(

type(virial_type), intent(inout)

virial

)

Symmetrize the virial components.

Parameters

virial

...

Version

1.0

Definition at line 117 of file virial_types.F.

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zero_virial()

subroutine, public virial_types::zero_virial	(	type(virial_type), intent(inout)	virial,
		logical, intent(in), optional	reset
	)

...

Parameters

virial	...
reset	...

Definition at line 173 of file virial_types.F.

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virial_set()

subroutine, public virial_types::virial_set	(	type(virial_type), intent(inout)	virial,
		real(kind=dp), dimension(3, 3), optional	pv_total,
		real(kind=dp), dimension(3, 3), optional	pv_kinetic,
		real(kind=dp), dimension(3, 3), optional	pv_virial,
		real(kind=dp), dimension(3, 3), optional	pv_xc,
		real(kind=dp), dimension(3, 3), optional	pv_fock_4c,
		real(kind=dp), dimension(3, 3), optional	pv_constraint,
		real(kind=dp), dimension(3, 3), optional	pv_overlap,
		real(kind=dp), dimension(3, 3), optional	pv_ekinetic,
		real(kind=dp), dimension(3, 3), optional	pv_ppl,
		real(kind=dp), dimension(3, 3), optional	pv_ppnl,
		real(kind=dp), dimension(3, 3), optional	pv_ecore_overlap,
		real(kind=dp), dimension(3, 3), optional	pv_ehartree,
		real(kind=dp), dimension(3, 3), optional	pv_exc,
		real(kind=dp), dimension(3, 3), optional	pv_exx,
		real(kind=dp), dimension(3, 3), optional	pv_vdw,
		real(kind=dp), dimension(3, 3), optional	pv_mp2,
		real(kind=dp), dimension(3, 3), optional	pv_nlcc,
		real(kind=dp), dimension(3, 3), optional	pv_gapw,
		real(kind=dp), dimension(3, 3), optional	pv_lrigpw,
		logical, optional	pv_availability,
		logical, optional	pv_calculate,
		logical, optional	pv_numer,
		logical, optional	pv_diagonal
	)

...

Parameters

virial	...
pv_total	...
pv_kinetic	...
pv_virial	...
pv_xc	...
pv_fock_4c	...
pv_constraint	...
pv_overlap	...
pv_ekinetic	...
pv_ppl	...
pv_ppnl	...
pv_ecore_overlap	...
pv_ehartree	...
pv_exc	...
pv_exx	...
pv_vdw	...
pv_mp2	...
pv_nlcc	...
pv_gapw	...
pv_lrigpw	...
pv_availability	...
pv_calculate	...
pv_numer	...
pv_diagonal	...

Definition at line 239 of file virial_types.F.

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