qs_core_energies Module Reference

Calculation of the energies concerning the core charge distribution. More...

Data Types
interface	calculate_ptrace

Functions/Subroutines
subroutine, public	calculate_ecore_overlap (qs_env, para_env, calculate_forces, molecular, e_overlap_core, atecc)
	Calculate the overlap energy of the core charge distribution.
subroutine, public	calculate_ecore_self (qs_env, e_self_core, atecc)
	Calculate the self energy of the core charge distribution.
subroutine, public	calculate_ecore_alpha (qs_env, alpha, atecc)
	Calculate the overlap and self energy of the core charge distribution for a given alpha Use a minimum image convention and double loop over all atoms.

Detailed Description

Calculation of the energies concerning the core charge distribution.

History

• Full refactoring of calculate_ecore and calculate_ecore_overlap (jhu)

Author

Matthias Krack (27.04.2001)

Function/Subroutine Documentation

calculate_ecore_overlap()

subroutine, public qs_core_energies::calculate_ecore_overlap	(	type(qs_environment_type), pointer	qs_env,
		type(mp_para_env_type), pointer	para_env,
		logical, intent(in)	calculate_forces,
		logical, intent(in), optional	molecular,
		real(kind=dp), intent(out), optional	e_overlap_core,
		real(kind=dp), dimension(:), optional	atecc
	)

Calculate the overlap energy of the core charge distribution.

Parameters

qs_env	...
para_env	...
calculate_forces	...
molecular	...
E_overlap_core	...
atecc	...

Date

30.04.2001

History

• Force calculation added (03.06.2002,MK)
• Parallelized using a list of local atoms for rows and columns (19.07.2003,MK)
• Use precomputed neighborlists (sab_core) and nl iterator (28.07.2010,jhu)

Author

MK

Version

1.0

Definition at line 198 of file qs_core_energies.F.

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calculate_ecore_self()

subroutine, public qs_core_energies::calculate_ecore_self	(	type(qs_environment_type), pointer	qs_env,
		real(kind=dp), intent(out), optional	e_self_core,
		real(kind=dp), dimension(:), optional	atecc
	)

Calculate the self energy of the core charge distribution.

Parameters

qs_env	...
E_self_core	...
atecc	...

Date

27.04.2001

Author

MK

Version

1.0

Definition at line 367 of file qs_core_energies.F.

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calculate_ecore_alpha()

subroutine, public qs_core_energies::calculate_ecore_alpha	(	type(qs_environment_type), pointer	qs_env,
		real(kind=dp), intent(in)	alpha,
		real(kind=dp), dimension(:)	atecc
	)

Calculate the overlap and self energy of the core charge distribution for a given alpha Use a minimum image convention and double loop over all atoms.

Parameters

qs_env	...
alpha	...
atecc	...

Author

JGH

Version

1.0

Definition at line 462 of file qs_core_energies.F.

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