qs_core_energies::calculate_ptrace Interface Reference

Public Member Functions
subroutine	calculate_ptrace_1 (h, p, ecore)
	Calculate the core Hamiltonian energy which includes the kinetic and the potential energy of the electrons. It is assumed, that the core Hamiltonian matrix h and the density matrix p have the same sparse matrix structure (same atomic blocks and block ordering)
subroutine	calculate_ptrace_gamma (hmat, pmat, ecore, nspin)
	Calculate the trace of a operator matrix with the density matrix. Sum over all spin components (in P, no spin in H)
subroutine	calculate_ptrace_kp (hmat, pmat, ecore, nspin)
	Calculate the trace of a operator matrix with the density matrix. Sum over all spin components (in P, no spin in H) and the real space coordinates.

Detailed Description

Definition at line 61 of file qs_core_energies.F.

Member Function/Subroutine Documentation

calculate_ptrace_1()

subroutine qs_core_energies::calculate_ptrace::calculate_ptrace_1	(	type(dbcsr_type), pointer	h,
		type(dbcsr_type), pointer	p,
		real(kind=dp), intent(out)	ecore
	)

Calculate the core Hamiltonian energy which includes the kinetic and the potential energy of the electrons. It is assumed, that the core Hamiltonian matrix h and the density matrix p have the same sparse matrix structure (same atomic blocks and block ordering)

Parameters

h	...
p	...
ecore	...

Date

03.05.2001

History

• simplified taking advantage of new non-redundant matrix structure (27.06.2003,MK)
• simplified using DBCSR trace function (21.07.2010, jhu)

Author

MK

Version

1.0

Definition at line 163 of file qs_core_energies.F.

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calculate_ptrace_gamma()

subroutine qs_core_energies::calculate_ptrace::calculate_ptrace_gamma	(	type(dbcsr_p_type), dimension(:), pointer	hmat,
		type(dbcsr_p_type), dimension(:), pointer	pmat,
		real(kind=dp), intent(out)	ecore,
		integer, intent(in)	nspin
	)

Calculate the trace of a operator matrix with the density matrix. Sum over all spin components (in P, no spin in H)

Parameters

hmat	...
pmat	...
ecore	...
nspin	...

Date

29.07.2014

History

• none

Author

JGH

Version

1.0

Definition at line 82 of file qs_core_energies.F.

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calculate_ptrace_kp()

subroutine qs_core_energies::calculate_ptrace::calculate_ptrace_kp	(	type(dbcsr_p_type), dimension(:, :), pointer	hmat,
		type(dbcsr_p_type), dimension(:, :), pointer	pmat,
		real(kind=dp), intent(out)	ecore,
		integer, intent(in)	nspin
	)

Calculate the trace of a operator matrix with the density matrix. Sum over all spin components (in P, no spin in H) and the real space coordinates.

Parameters

hmat	H matrix
pmat	P matrices
ecore	Tr(HP) output
nspin	Number of P matrices

Date

29.07.2014

Author

JGH

Version

1.0

Definition at line 118 of file qs_core_energies.F.

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The documentation for this interface was generated from the following file:

• qs_core_energies.F