Detailed Description

Definition at line 154 of file excited_states.F90.

Private Member Functions
real(real64) function	dstates_elec_mpmatrixelement_g (namespace, mesh, st1, st2, opst2)
	Returns <st1 \| O \| st2>, where both st1 and st2 are Slater determinants represented by states_elec_t st1 and st2. O is a one-body operator. More...

Member Function/Subroutine Documentation

real(real64) function excited_states_oct_m::dstates_elec_mpmatrixelement::dstates_elec_mpmatrixelement_g	(	type(namespace_t), intent(in)	namespace,
		class(mesh_t), intent(in)	mesh,
		type(states_elec_t), intent(in)	st1,
		type(states_elec_t), intent(in)	st2,
		type(states_elec_t), intent(in)	opst2
	)

private

Returns <st1 | O | st2>, where both st1 and st2 are Slater determinants represented by states_elec_t st1 and st2. O is a one-body operator.

The auxiliary Slater determinant opst2 is formed by the orbitals that result of applying operator O on each of the spin-orbitals of st2.

The routine directly applies Lowdin`s formula [P.-O. Lowdin, Phys. Rev. 97, 1474; Eq. 49].

Definition at line 592 of file excited_states.F90.

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